####################################################################### 
# 
# 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_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc13lv1l
_database_code_depnum_ccdc_archive 'CCDC 1030999'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201801523 2018
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_audit_creation_date             2014-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_formula_moiety         'C13 H12 N4 O3'
_chemical_formula_sum            'C13 H12 N4 O3'
_chemical_formula_weight         272.27
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32300 0.14000 0.04100 10.51100 26.12600 3.14200
57.80000 0.003 'Custom 4-Gaussian' custom
C 0.00300 0.00200 2.31000 1.02000 1.58900 0.86500 20.84400 10.20800 0.56900
51.65100 0.216 'Custom 4-Gaussian' custom
O 0.01100 0.00600 3.04900 2.28700 1.54600 0.86700 13.27700 5.70100 0.32400
32.90900 0.251 'Custom 4-Gaussian' custom
N 0.00600 0.00300 12.21300 3.13200 2.01300 1.16600 0.00600 9.89300 28.99700
0.58300 -11.529 'Custom 4-Gaussian' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   16.984(17)
_cell_length_b                   11.257(11)
_cell_length_c                   15.463(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.034(17)
_cell_angle_gamma                90
_cell_volume                     2934(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4140
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5554
_cell_measurement_theta_min      2.4691
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8328
_exptl_absorpt_correction_type   Multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.2326
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1136.6081
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9232
_diffrn_reflns_theta_full        24.9941
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.42
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -118.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 50.1570
	          2theta: -27.5447
scan:
	Number of images: 280
	           Slice: -118.0000 - 22.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 50.1570
	          2theta: -27.5447
scan:
	Number of images: 160
	           Slice: -118.0000 - -38.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 50.1570
	          2theta: -27.5447
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_number_total             3485
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0318
_diffrn_orient_matrix_UB_12      -0.0028
_diffrn_orient_matrix_UB_13      0.0500
_diffrn_orient_matrix_UB_21      -0.0484
_diffrn_orient_matrix_UB_22      -0.0661
_diffrn_orient_matrix_UB_23      -0.0345
_diffrn_orient_matrix_UB_31      0.0374
_diffrn_orient_matrix_UB_32      -0.0435
_diffrn_orient_matrix_UB_33      0.0308
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1925
_reflns_number_total             2555
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.2432
_refine_diff_density_min         -0.1937
_refine_diff_density_rms         0.0510
_refine_ls_d_res_high            0.8411
_refine_ls_d_res_low             8.4281
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0544
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.0544
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0931P)²+0.5546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1673
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13), N2(H2)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2a)
;
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_refinement_flags_posn
C1 C 1.29069(14) 0.0863(3) 0.4927(2) 0.0897(9) Uani 1.000000 .
H1a H 1.27617(19) 0.0464(17) 0.4382(7) 0.1346(13) Uiso 1.000000 GR
H1b H 1.3167(7) 0.1598(3) 0.4825(12) 0.1346(13) Uiso 1.000000 GR
H1c H 1.3260(6) 0.0368(16) 0.5302(6) 0.1346(13) Uiso 1.000000 GR
C2 C 1.17363(12) 0.01502(19) 0.54863(14) 0.0593(6) Uani 1.000000 .
C3 C 1.19068(13) -0.1022(2) 0.53320(16) 0.0695(7) Uani 1.000000 .
H3 H 1.23804(13) -0.1220(2) 0.51225(16) 0.0834(8) Uiso 1.000000 R
C4 C 1.13778(14) -0.1906(2) 0.54869(17) 0.0730(7) Uani 1.000000 .
H4 H 1.14964(14) -0.2694(2) 0.53788(17) 0.0876(8) Uiso 1.000000 R
C5 C 1.06786(13) -0.1628(2) 0.57991(15) 0.0665(6) Uani 1.000000 .
H5 H 1.03234(13) -0.2230(2) 0.58914(15) 0.0797(7) Uiso 1.000000 R
C6 C 1.04930(11) -0.04519(18) 0.59803(13) 0.0523(5) Uani 1.000000 .
C7 C 1.10242(11) 0.04513(18) 0.58194(13) 0.0525(5) Uani 1.000000 .
C8 C 0.97465(11) -0.02015(18) 0.63084(13) 0.0545(5) Uani 1.000000 .
H8 H 0.94058(11) -0.08284(18) 0.63869(13) 0.0654(6) Uiso 1.000000 R
C9 C 0.85261(12) 0.20299(17) 0.69793(14) 0.0557(5) Uani 1.000000 .
C10 C 0.77498(11) 0.20161(16) 0.73404(13) 0.0500(5) Uani 1.000000 .
C11 C 0.66953(15) 0.1034(2) 0.7732(2) 0.0869(9) Uani 1.000000 .
H11 H 0.64185(15) 0.0333(2) 0.7796(2) 0.1043(11) Uiso 1.000000 R
C12 C 0.63815(14) 0.2084(2) 0.79858(19) 0.0784(8) Uani 1.000000 .
H12 H 0.58966(14) 0.2067(2) 0.82072(19) 0.0940(9) Uiso 1.000000 R
C13 C 0.74271(13) 0.30568(18) 0.76056(15) 0.0637(6) Uani 1.000000 .
H13 H 0.77072(13) 0.37583(18) 0.75559(15) 0.0765(7) Uiso 1.000000 R
N1 N 0.95411(9) 0.08497(15) 0.64933(11) 0.0530(5) Uani 1.000000 .
N2 N 0.88173(9) 0.09556(14) 0.68198(11) 0.0537(5) Uani 1.000000 .
H2 H 0.85546(9) 0.03278(14) 0.69202(11) 0.0645(6) Uiso 1.000000 R
N3 N 0.73802(10) 0.09819(15) 0.73993(14) 0.0652(6) Uani 1.000000 .
O1 O 1.22056(9) 0.10997(15) 0.53339(12) 0.0796(6) Uani 1.000000 .
O2 O 1.08868(8) 0.16142(13) 0.59544(11) 0.0681(5) Uani 1.000000 .
H2a H 1.0453(7) 0.1692(2) 0.6129(17) 0.1021(7) Uiso 1.000000 GR
O3 O 0.88540(10) 0.29664(14) 0.68470(13) 0.0856(6) Uani 1.000000 .
N4 N 0.67388(11) 0.31158(16) 0.79284(13) 0.0684(6) Uani 1.000000 .


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
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 O1 1.439(3) . ?
C2 C3 1.379(3) . ?
C2 C7 1.413(3) . ?
C2 O1 1.371(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(3) . ?
C6 C7 1.402(3) . ?
C6 C8 1.450(3) . ?
C7 O2 1.350(3) . ?
C8 H8 0.9300 . ?
C8 N1 1.276(3) . ?
C9 C10 1.493(3) . ?
C9 N2 1.341(3) . ?
C9 O3 1.221(3) . ?
C10 C13 1.377(3) . ?
C10 N3 1.331(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(3) . ?
C11 N3 1.330(3) . ?
C12 H12 0.9300 . ?
C12 N4 1.319(3) . ?
C13 H13 0.9300 . ?
C13 N4 1.328(3) . ?
N1 N2 1.390(2) . ?
N2 H2 0.8600 . ?
O2 H2a 0.8200 . ?

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
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
O1 C1 H1a 109.5 . . ?
O1 C1 H1b 109.5 . . ?
O1 C1 H1c 109.5 . . ?
C7 C2 C3 120.0(2) . . ?
O1 C2 C3 125.31(19) . . ?
O1 C2 C7 114.67(18) . . ?
H3 C3 C2 119.85(13) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.85(12) . . ?
H4 C4 C3 119.77(12) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.77(14) . . ?
H5 C5 C4 119.58(14) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C5 H5 119.58(12) . . ?
C7 C6 C5 119.07(18) . . ?
C8 C6 C5 118.87(18) . . ?
C8 C6 C7 122.04(17) . . ?
C6 C7 C2 119.28(18) . . ?
O2 C7 C2 117.44(18) . . ?
O2 C7 C6 123.27(17) . . ?
H8 C8 C6 118.88(11) . . ?
N1 C8 C6 122.24(18) . . ?
N1 C8 H8 118.88(11) . . ?
N2 C9 C10 114.95(16) . . ?
O3 C9 C10 120.88(17) . . ?
O3 C9 N2 124.17(19) . . ?
C13 C10 C9 120.29(17) . . ?
N3 C10 C9 118.69(16) . . ?
N3 C10 C13 121.03(18) . . ?
C12 C11 H11 118.76(14) . . ?
N3 C11 H11 118.76(12) . . ?
N3 C11 C12 122.5(2) . . ?
H12 C12 C11 118.62(14) . . ?
N4 C12 C11 122.8(2) . . ?
N4 C12 H12 118.62(12) . . ?
H13 C13 C10 118.13(12) . . ?
N4 C13 C10 123.74(19) . . ?
N4 C13 H13 118.13(11) . . ?
N2 N1 C8 116.04(16) . . ?
N1 N2 C9 120.44(16) . . ?
H2 N2 C9 119.78(11) . . ?
H2 N2 N1 119.78(9) . . ?
C11 N3 C10 115.48(17) . . ?
C2 O1 C1 117.42(19) . . ?
H2a O2 C7 109.5 . . ?
C13 N4 C12 114.52(17) . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.006 239 34 ' '
2 1.000 0.500 0.552 239 34 ' '
_platon_squeeze_details          
;
;

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_thq2011010435_0m
_audit_block_doi                 10.5517/ccdc.csd.cc11710b
_database_code_depnum_ccdc_archive 'CCDC 960070'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201801523 2018
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 Dy2 N8 O14'
_chemical_formula_weight         1083.70

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5758(12)
_cell_length_b                   9.6249(13)
_cell_length_c                   11.8364(15)
_cell_angle_alpha                108.715(2)
_cell_angle_beta                 92.964(2)
_cell_angle_gamma                103.950(2)
_cell_volume                     992.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1373
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      22.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             530
_exptl_absorpt_coefficient_mu    3.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4755
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         24.29
_reflns_number_total             3195
_reflns_number_gt                2442
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3195
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6195(12) 0.6688(13) 0.9704(10) 0.030(3) Uani 1 1 d . . .
H1A H 0.6819 0.7278 0.9317 0.045 Uiso 1 1 calc R . .
H1B H 0.6705 0.6075 0.9965 0.045 Uiso 1 1 calc R . .
H1C H 0.5908 0.7360 1.0388 0.045 Uiso 1 1 calc R . .
C2 C 0.3977(12) 0.6414(12) 0.8565(10) 0.023(3) Uani 1 1 d . . .
C3 C 0.4178(12) 0.7966(12) 0.8931(10) 0.025(3) Uani 1 1 d . . .
H3 H 0.5017 0.8620 0.9438 0.031 Uiso 1 1 calc R . .
C4 C 0.3121(13) 0.8567(12) 0.8540(10) 0.027(2) Uani 1 1 d . . .
H4 H 0.3254 0.9615 0.8794 0.032 Uiso 1 1 calc R . .
C5 C 0.1895(13) 0.7602(12) 0.7786(10) 0.027(2) Uani 1 1 d . . .
H5 H 0.1202 0.8009 0.7532 0.032 Uiso 1 1 calc R . .
C6 C 0.1657(12) 0.6019(12) 0.7385(10) 0.021(3) Uani 1 1 d . . .
C7 C 0.2724(11) 0.5408(11) 0.7758(10) 0.017(2) Uani 1 1 d . . .
C8 C 0.0344(11) 0.5101(11) 0.6615(10) 0.019(3) Uani 1 1 d . . .
H8 H -0.0303 0.5620 0.6460 0.023 Uiso 1 1 calc R . .
C9 C -0.1785(11) 0.1598(12) 0.4860(9) 0.015(2) Uani 1 1 d . . .
C10 C -0.3229(10) 0.0763(12) 0.4155(9) 0.016(2) Uani 1 1 d . . .
C11 C -0.4398(11) 0.1354(12) 0.4138(10) 0.022(3) Uani 1 1 d . . .
H11 H -0.4265 0.2384 0.4566 0.026 Uiso 1 1 calc R . .
C12 C -0.5836(12) -0.0925(12) 0.2933(10) 0.023(3) Uani 1 1 d . . .
H12 H -0.6736 -0.1544 0.2509 0.027 Uiso 1 1 calc R . .
C13 C -0.4675(12) -0.1547(12) 0.2910(10) 0.023(3) Uani 1 1 d . . .
H13 H -0.4798 -0.2561 0.2441 0.027 Uiso 1 1 calc R . .
C14 C 0.0242(14) -0.0793(15) 0.1950(11) 0.038(3) Uani 1 1 d . . .
C15 C 0.1244(14) -0.0005(18) 0.1212(13) 0.055(4) Uani 1 1 d . . .
H15A H 0.1189 -0.0720 0.0418 0.082 Uiso 1 1 calc R . .
H15B H 0.2228 0.0341 0.1608 0.082 Uiso 1 1 calc R . .
H15C H 0.0933 0.0850 0.1155 0.082 Uiso 1 1 calc R . .
C16 C 0.6253(15) 0.5285(16) 0.6580(12) 0.048(4) Uani 1 1 d . . .
H16A H 0.5348 0.4510 0.6411 0.072 Uiso 1 1 calc R . .
H16B H 0.6085 0.6272 0.6905 0.072 Uiso 1 1 calc R . .
H16C H 0.6907 0.5153 0.7155 0.072 Uiso 1 1 calc R . .
N1 N -0.0060(9) 0.3647(9) 0.6108(8) 0.018(2) Uani 1 1 d . . .
N2 N -0.1466(9) 0.3078(9) 0.5442(8) 0.020(2) Uani 1 1 d . . .
N3 N -0.3388(9) -0.0726(10) 0.3544(8) 0.023(2) Uani 1 1 d . . .
N4 N -0.5700(9) 0.0539(10) 0.3547(8) 0.021(2) Uani 1 1 d . . .
O1 O 0.4950(8) 0.5734(8) 0.8885(7) 0.028(2) Uani 1 1 d . . .
O2 O 0.2572(8) 0.3909(8) 0.7445(7) 0.0243(18) Uani 1 1 d . . .
O3 O -0.0871(7) 0.0779(8) 0.4859(7) 0.0227(18) Uani 1 1 d . . .
O4 O -0.1001(8) -0.0736(9) 0.2018(7) 0.032(2) Uani 1 1 d . . .
O5 O 0.0812(8) -0.1495(11) 0.2540(8) 0.046(3) Uani 1 1 d . . .
O6 O -0.2296(8) -0.2142(8) 0.5295(7) 0.0250(19) Uani 1 1 d . . .
O7 O 0.6884(9) 0.5165(10) 0.5482(7) 0.034(2) Uani 1 1 d . . .
H7 H 0.7539 0.4748 0.5469 0.051 Uiso 1 1 calc R . .
Dy1 Dy -0.11574(6) -0.17396(6) 0.36520(5) 0.01947(19) 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
C1 O1 1.409(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.363(13) . ?
C2 C3 1.376(14) . ?
C2 C7 1.420(14) . ?
C3 C4 1.407(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(14) . ?
C5 H5 0.9300 . ?
C6 C7 1.412(14) . ?
C6 C8 1.421(14) . ?
C7 O2 1.339(11) . ?
C8 N1 1.282(12) . ?
C8 H8 0.9300 . ?
C9 O3 1.311(11) . ?
C9 N2 1.317(12) . ?
C9 C10 1.472(14) . ?
C10 N3 1.349(13) . ?
C10 C11 1.374(14) . ?
C11 N4 1.322(13) . ?
C11 H11 0.9300 . ?
C12 N4 1.332(13) . ?
C12 C13 1.382(14) . ?
C12 H12 0.9300 . ?
C13 N3 1.327(13) . ?
C13 H13 0.9300 . ?
C14 O4 1.210(14) . ?
C14 O5 1.298(14) . ?
C14 C15 1.555(17) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O7 1.445(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 N2 1.411(11) . ?
N1 Dy1 2.479(8) 2_556 ?
N3 Dy1 2.567(9) . ?
O2 Dy1 2.143(7) 2_556 ?
O3 Dy1 2.326(7) . ?
O3 Dy1 2.339(7) 2_556 ?
O4 Dy1 2.420(8) . ?
O5 Dy1 2.363(8) . ?
O6 Dy1 2.371(8) . ?
O7 H7 0.8200 . ?
Dy1 O2 2.143(7) 2_556 ?
Dy1 O3 2.339(7) 2_556 ?
Dy1 N1 2.479(8) 2_556 ?
Dy1 Dy1 3.8913(11) 2_556 ?

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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.2(10) . . ?
O1 C2 C7 115.4(9) . . ?
C3 C2 C7 120.3(10) . . ?
C2 C3 C4 120.2(10) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.7(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.8(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.8(10) . . ?
C5 C6 C8 118.0(10) . . ?
C7 C6 C8 123.1(9) . . ?
O2 C7 C6 122.9(9) . . ?
O2 C7 C2 117.8(9) . . ?
C6 C7 C2 119.1(9) . . ?
N1 C8 C6 128.2(10) . . ?
N1 C8 H8 115.9 . . ?
C6 C8 H8 115.9 . . ?
O3 C9 N2 123.5(9) . . ?
O3 C9 C10 115.9(9) . . ?
N2 C9 C10 120.6(9) . . ?
N3 C10 C11 119.6(10) . . ?
N3 C10 C9 114.7(9) . . ?
C11 C10 C9 125.6(9) . . ?
N4 C11 C10 123.5(10) . . ?
N4 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N4 C12 C13 121.7(10) . . ?
N4 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
N3 C13 C12 121.3(10) . . ?
N3 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
O4 C14 O5 120.0(12) . . ?
O4 C14 C15 123.1(11) . . ?
O5 C14 C15 116.8(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O7 C16 H16A 109.5 . . ?
O7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 N1 N2 114.1(8) . . ?
C8 N1 Dy1 128.6(7) . 2_556 ?
N2 N1 Dy1 116.8(6) . 2_556 ?
C9 N2 N1 111.8(8) . . ?
C13 N3 C10 117.5(9) . . ?
C13 N3 Dy1 125.0(7) . . ?
C10 N3 Dy1 117.5(7) . . ?
C11 N4 C12 116.2(9) . . ?
C2 O1 C1 117.3(8) . . ?
C7 O2 Dy1 142.0(7) . 2_556 ?
C9 O3 Dy1 127.0(6) . . ?
C9 O3 Dy1 119.5(6) . 2_556 ?
Dy1 O3 Dy1 113.1(3) . 2_556 ?
C14 O4 Dy1 92.3(8) . . ?
C14 O5 Dy1 92.6(7) . . ?
C16 O7 H7 109.5 . . ?
O2 Dy1 O3 149.0(3) 2_556 . ?
O2 Dy1 O3 138.4(3) 2_556 2_556 ?
O3 Dy1 O3 66.9(3) . 2_556 ?
O2 Dy1 O5 102.1(3) 2_556 . ?
O3 Dy1 O5 101.7(3) . . ?
O3 Dy1 O5 76.9(3) 2_556 . ?
O2 Dy1 O6 86.7(3) 2_556 . ?
O3 Dy1 O6 80.4(2) . . ?
O3 Dy1 O6 80.4(3) 2_556 . ?
O5 Dy1 O6 154.2(3) . . ?
O2 Dy1 O4 93.7(3) 2_556 . ?
O3 Dy1 O4 84.4(3) . . ?
O3 Dy1 O4 116.3(3) 2_556 . ?
O5 Dy1 O4 54.0(3) . . ?
O6 Dy1 O4 150.6(2) . . ?
O2 Dy1 N1 74.8(3) 2_556 2_556 ?
O3 Dy1 N1 130.7(3) . 2_556 ?
O3 Dy1 N1 64.6(2) 2_556 2_556 ?
O5 Dy1 N1 76.0(3) . 2_556 ?
O6 Dy1 N1 83.2(3) . 2_556 ?
O4 Dy1 N1 125.3(3) . 2_556 ?
O2 Dy1 N3 85.5(3) 2_556 . ?
O3 Dy1 N3 64.2(3) . . ?
O3 Dy1 N3 128.8(3) 2_556 . ?
O5 Dy1 N3 127.2(3) . . ?
O6 Dy1 N3 77.3(3) . . ?
O4 Dy1 N3 73.5(3) . . ?
N1 Dy1 N3 152.9(3) 2_556 . ?
O2 Dy1 Dy1 164.1(2) 2_556 2_556 ?
O3 Dy1 Dy1 33.57(17) . 2_556 ?
O3 Dy1 Dy1 33.37(16) 2_556 2_556 ?
O5 Dy1 Dy1 89.2(2) . 2_556 ?
O6 Dy1 Dy1 78.48(18) . 2_556 ?
O4 Dy1 Dy1 102.0(2) . 2_556 ?
N1 Dy1 Dy1 97.56(19) 2_556 2_556 ?
N3 Dy1 Dy1 96.7(2) . 2_556 ?

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
O1 C2 C3 C4 179.1(11) . . . . ?
C7 C2 C3 C4 2.2(17) . . . . ?
C2 C3 C4 C5 -0.6(18) . . . . ?
C3 C4 C5 C6 0.0(18) . . . . ?
C4 C5 C6 C7 -1.0(17) . . . . ?
C4 C5 C6 C8 179.2(10) . . . . ?
C5 C6 C7 O2 178.3(10) . . . . ?
C8 C6 C7 O2 -1.8(17) . . . . ?
C5 C6 C7 C2 2.5(16) . . . . ?
C8 C6 C7 C2 -177.7(10) . . . . ?
O1 C2 C7 O2 3.7(15) . . . . ?
C3 C2 C7 O2 -179.1(10) . . . . ?
O1 C2 C7 C6 179.7(10) . . . . ?
C3 C2 C7 C6 -3.1(16) . . . . ?
C5 C6 C8 N1 176.8(11) . . . . ?
C7 C6 C8 N1 -3.1(18) . . . . ?
O3 C9 C10 N3 -3.7(13) . . . . ?
N2 C9 C10 N3 176.2(10) . . . . ?
O3 C9 C10 C11 172.4(10) . . . . ?
N2 C9 C10 C11 -7.7(16) . . . . ?
N3 C10 C11 N4 0.0(17) . . . . ?
C9 C10 C11 N4 -175.9(10) . . . . ?
N4 C12 C13 N3 3.0(17) . . . . ?
C6 C8 N1 N2 177.0(10) . . . . ?
C6 C8 N1 Dy1 5.1(17) . . . 2_556 ?
O3 C9 N2 N1 -3.1(14) . . . . ?
C10 C9 N2 N1 177.0(9) . . . . ?
C8 N1 N2 C9 174.8(9) . . . . ?
Dy1 N1 N2 C9 -12.2(11) 2_556 . . . ?
C12 C13 N3 C10 -3.8(16) . . . . ?
C12 C13 N3 Dy1 177.8(8) . . . . ?
C11 C10 N3 C13 2.4(15) . . . . ?
C9 C10 N3 C13 178.7(9) . . . . ?
C11 C10 N3 Dy1 -179.1(8) . . . . ?
C9 C10 N3 Dy1 -2.8(11) . . . . ?
C10 C11 N4 C12 -0.9(16) . . . . ?
C13 C12 N4 C11 -0.5(16) . . . . ?
C3 C2 O1 C1 4.3(16) . . . . ?
C7 C2 O1 C1 -178.7(9) . . . . ?
C6 C7 O2 Dy1 5.2(18) . . . 2_556 ?
C2 C7 O2 Dy1 -179.0(8) . . . 2_556 ?
N2 C9 O3 Dy1 -169.9(7) . . . . ?
C10 C9 O3 Dy1 9.9(13) . . . . ?
N2 C9 O3 Dy1 18.3(13) . . . 2_556 ?
C10 C9 O3 Dy1 -161.9(7) . . . 2_556 ?
O5 C14 O4 Dy1 10.2(13) . . . . ?
C15 C14 O4 Dy1 -167.6(12) . . . . ?
O4 C14 O5 Dy1 -10.4(13) . . . . ?
C15 C14 O5 Dy1 167.4(11) . . . . ?
C9 O3 Dy1 O2 -21.8(11) . . . 2_556 ?
Dy1 O3 Dy1 O2 150.4(4) 2_556 . . 2_556 ?
C9 O3 Dy1 O3 -172.2(10) . . . 2_556 ?
Dy1 O3 Dy1 O3 0.0 2_556 . . 2_556 ?
C9 O3 Dy1 O5 117.6(8) . . . . ?
Dy1 O3 Dy1 O5 -70.2(4) 2_556 . . . ?
C9 O3 Dy1 O6 -88.6(8) . . . . ?
Dy1 O3 Dy1 O6 83.6(3) 2_556 . . . ?
C9 O3 Dy1 O4 66.1(8) . . . . ?
Dy1 O3 Dy1 O4 -121.6(3) 2_556 . . . ?
C9 O3 Dy1 N1 -160.9(7) . . . 2_556 ?
Dy1 O3 Dy1 N1 11.3(5) 2_556 . . 2_556 ?
C9 O3 Dy1 N3 -8.2(8) . . . . ?
Dy1 O3 Dy1 N3 164.0(4) 2_556 . . . ?
C9 O3 Dy1 Dy1 -172.2(10) . . . 2_556 ?
C14 O5 Dy1 O2 91.3(8) . . . 2_556 ?
C14 O5 Dy1 O3 -68.6(8) . . . . ?
C14 O5 Dy1 O3 -131.3(8) . . . 2_556 ?
C14 O5 Dy1 O6 -160.7(7) . . . . ?
C14 O5 Dy1 O4 5.6(7) . . . . ?
C14 O5 Dy1 N1 162.0(8) . . . 2_556 ?
C14 O5 Dy1 N3 -2.2(9) . . . . ?
C14 O5 Dy1 Dy1 -100.0(8) . . . 2_556 ?
C14 O4 Dy1 O2 -108.2(8) . . . 2_556 ?
C14 O4 Dy1 O3 102.9(8) . . . . ?
C14 O4 Dy1 O3 42.0(8) . . . 2_556 ?
C14 O4 Dy1 O5 -6.0(8) . . . . ?
C14 O4 Dy1 O6 161.9(7) . . . . ?
C14 O4 Dy1 N1 -34.3(9) . . . 2_556 ?
C14 O4 Dy1 N3 167.6(8) . . . . ?
C14 O4 Dy1 Dy1 74.1(8) . . . 2_556 ?
C13 N3 Dy1 O2 -3.4(9) . . . 2_556 ?
C10 N3 Dy1 O2 178.2(8) . . . 2_556 ?
C13 N3 Dy1 O3 -176.4(9) . . . . ?
C10 N3 Dy1 O3 5.2(7) . . . . ?
C13 N3 Dy1 O3 -157.5(8) . . . 2_556 ?
C10 N3 Dy1 O3 24.1(9) . . . 2_556 ?
C13 N3 Dy1 O5 98.3(9) . . . . ?
C10 N3 Dy1 O5 -80.0(8) . . . . ?
C13 N3 Dy1 O6 -91.1(9) . . . . ?
C10 N3 Dy1 O6 90.6(8) . . . . ?
C13 N3 Dy1 O4 91.8(9) . . . . ?
C10 N3 Dy1 O4 -86.6(8) . . . . ?
C13 N3 Dy1 N1 -46.2(12) . . . 2_556 ?
C10 N3 Dy1 N1 135.4(8) . . . 2_556 ?
C13 N3 Dy1 Dy1 -167.6(8) . . . 2_556 ?
C10 N3 Dy1 Dy1 14.0(8) . . . 2_556 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        24.29
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.232
####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc11711c
_database_code_depnum_ccdc_archive 'CCDC 960071'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/chem.201801523 2018
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H31 Dy Mn N8 O11'
_chemical_formula_sum            'C29 H31 Dy Mn N8 O11'
_chemical_formula_weight         885.08

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   13.8079(6)
_cell_length_b                   20.2511(9)
_cell_length_c                   15.7731(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.4940(10)
_cell_angle_gamma                90
_cell_volume                     4229.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8747
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.03

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             1772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    2.108
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21325
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.681
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7445
_reflns_number_gt                5839
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+1.3428P] 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         7445
_refine_ls_number_parameters     455
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.112
_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
C1 C 0.2841(8) 0.6888(4) 0.6515(8) 0.112(4) Uani 1 1 d . . . . .
H1A H 0.2731 0.7061 0.5929 0.168 Uiso 1 1 calc R U . . .
H1B H 0.3483 0.7038 0.6883 0.168 Uiso 1 1 calc R U . . .
H1C H 0.2315 0.7039 0.6756 0.168 Uiso 1 1 calc R U . . .
C2 C 0.3220(6) 0.5849(4) 0.7247(6) 0.064(2) Uani 1 1 d . . . . .
C3 C 0.3541(6) 0.6114(4) 0.8079(7) 0.075(3) Uani 1 1 d . . . . .
H3 H 0.3513 0.6569 0.8153 0.090 Uiso 1 1 calc R U . . .
C4 C 0.3914(6) 0.5704(4) 0.8829(6) 0.073(2) Uani 1 1 d . . . . .
H4 H 0.4109 0.5889 0.9392 0.088 Uiso 1 1 calc R U . . .
C5 C 0.3987(6) 0.5057(4) 0.8729(5) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.4254 0.4793 0.9222 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3655(5) 0.4760(3) 0.7863(4) 0.0508(16) Uani 1 1 d . . . . .
C7 C 0.3252(5) 0.5143(3) 0.7113(5) 0.0546(17) Uani 1 1 d . . . . .
C8 C 0.3759(5) 0.4058(3) 0.7837(5) 0.0490(16) Uani 1 1 d . . . . .
H8 H 0.4062 0.3843 0.8368 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3482(4) 0.2668(3) 0.6583(4) 0.0396(14) Uani 1 1 d . . . . .
C10 C 0.3646(4) 0.1947(3) 0.6636(4) 0.0379(13) Uani 1 1 d . . . . .
C11 C 0.4049(5) 0.1607(3) 0.7412(4) 0.0493(16) Uani 1 1 d . . . . .
H11 H 0.4240 0.1842 0.7939 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3905(5) 0.0642(3) 0.6666(4) 0.0517(16) Uani 1 1 d . . . . .
H12 H 0.3968 0.0185 0.6655 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3527(6) 0.0981(3) 0.5875(5) 0.0521(17) Uani 1 1 d . . . . .
H13 H 0.3370 0.0748 0.5345 0.062 Uiso 1 1 calc R U . . .
C14 C 0.2727(6) 0.5392(3) 0.4340(5) 0.066(2) Uani 1 1 d . . . . .
H14A H 0.3133 0.5508 0.3960 0.099 Uiso 1 1 calc R U . . .
H14B H 0.3072 0.5515 0.4937 0.099 Uiso 1 1 calc R U . . .
H14C H 0.2092 0.5620 0.4152 0.099 Uiso 1 1 calc R U . . .
C15 C 0.2160(5) 0.4415(3) 0.3444(4) 0.0448(15) Uani 1 1 d . . . . .
C16 C 0.1958(5) 0.4795(3) 0.2686(5) 0.0552(18) Uani 1 1 d . . . . .
H16 H 0.2069 0.5248 0.2715 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1587(6) 0.4480(4) 0.1892(5) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.1463 0.4722 0.1371 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1396(6) 0.3817(4) 0.1851(5) 0.0570(18) Uani 1 1 d . . . . .
H18 H 0.1114 0.3617 0.1305 0.068 Uiso 1 1 calc R U . . .
C19 C 0.1623(5) 0.3431(3) 0.2631(4) 0.0428(14) Uani 1 1 d . . . . .
C20 C 0.2008(4) 0.3748(3) 0.3442(4) 0.0365(13) Uani 1 1 d . . . . .
C21 C 0.1419(4) 0.2744(3) 0.2493(4) 0.0398(14) Uani 1 1 d . . . . .
H21 H 0.1085 0.2613 0.1919 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1605(5) 0.1160(3) 0.3356(4) 0.0455(15) Uani 1 1 d . . . . .
N23 N 0.0758(4) 0.0459(3) 0.2146(4) 0.0574(15) Uani 1 1 d . . . . .
C24 C 0.0459(6) -0.0143(4) 0.1814(5) 0.068(2) Uani 1 1 d . . . . .
H24 H 0.0106 -0.0190 0.1219 0.081 Uiso 1 1 calc R U . . .
N25 N 0.1148(5) -0.0654(3) 0.3218(5) 0.0719(18) Uani 1 1 d . . . . .
C26 C 0.1446(5) -0.0056(3) 0.3519(5) 0.0527(17) Uani 1 1 d . . . . .
H26 H 0.1798 -0.0009 0.4113 0.063 Uiso 1 1 calc R U . . .
C27 C 0.0577(5) 0.3858(4) 0.5366(5) 0.0539(18) Uani 1 1 d . . . . .
C28 C -0.0500(6) 0.3776(5) 0.5156(7) 0.091(3) Uani 1 1 d . . . . .
H28A H -0.0747 0.3578 0.4582 0.136 Uiso 1 1 calc R U . . .
H28B H -0.0814 0.4199 0.5155 0.136 Uiso 1 1 calc R U . . .
H28C H -0.0658 0.3496 0.5589 0.136 Uiso 1 1 calc R U . . .
C29 C 0.4871(7) 0.2389(5) 0.4560(6) 0.105(3) Uani 1 1 d D U . . .
H29A H 0.5284 0.2233 0.4204 0.158 Uiso 1 1 calc R U . . .
H29B H 0.5029 0.2146 0.5105 0.158 Uiso 1 1 calc R U . . .
H29C H 0.4999 0.2850 0.4684 0.158 Uiso 1 1 calc R U . . .
N1 N 0.3454(4) 0.3687(3) 0.7113(3) 0.0457(13) Uani 1 1 d . . . . .
N2 N 0.3671(4) 0.3008(2) 0.7318(3) 0.0436(12) Uani 1 1 d . . . . .
N3 N 0.4177(5) 0.0954(3) 0.7438(4) 0.0565(15) Uani 1 1 d . . . . .
N4 N 0.3386(4) 0.1632(2) 0.5856(3) 0.0421(12) Uani 1 1 d . . . . .
N5 N 0.1651(4) 0.2284(2) 0.3084(3) 0.0405(12) Uani 1 1 d . . . . .
N6 N 0.1372(4) 0.1650(3) 0.2775(3) 0.0447(13) Uani 1 1 d . . . . .
C1A C 0.1264(5) 0.0488(3) 0.3004(4) 0.0440(15) Uani 1 1 d . . . . .
C1B C 0.0674(6) -0.0692(4) 0.2353(6) 0.070(2) Uani 1 1 d . . . . .
H1BA H 0.0482 -0.1105 0.2104 0.084 Uiso 1 1 calc R U . . .
O1 O 0.2835(5) 0.6190(2) 0.6484(4) 0.0815(17) Uani 1 1 d . . . . .
O2 O 0.2938(4) 0.4903(2) 0.6327(3) 0.0602(13) Uani 1 1 d . . . . .
O3 O 0.3148(3) 0.29100(19) 0.5786(2) 0.0394(9) Uani 1 1 d . . . . .
O4 O 0.2553(3) 0.4698(2) 0.4298(3) 0.0453(10) Uani 1 1 d . . . . .
O5 O 0.2249(3) 0.3415(2) 0.4231(2) 0.0384(9) Uani 1 1 d . . . . .
O6 O 0.2071(4) 0.1250(2) 0.4145(3) 0.0538(11) Uani 1 1 d . . . . .
O7 O 0.1184(3) 0.3441(2) 0.5848(3) 0.0448(10) Uani 1 1 d . . . . .
O8 O 0.0925(4) 0.4351(2) 0.5066(3) 0.0605(13) Uani 1 1 d . . . . .
O9 O 0.1163(3) 0.2278(2) 0.5021(3) 0.0546(11) Uani 1 1 d . . . . .
O10 O 0.3829(4) 0.2296(3) 0.4093(3) 0.0630(13) Uani 1 1 d . U . . .
H10 H 0.3690 0.2217 0.3490 0.076 Uiso 1 1 calc DR U . . .
O11 O 0.4367(4) 0.4084(2) 0.5504(4) 0.0596(13) Uani 1 1 d . . . . .
Dy1 Dy 0.26543(2) 0.39948(2) 0.55673(2) 0.03998(14) Uani 1 1 d . . . . .
Mn1 Mn 0.25795(8) 0.23144(4) 0.45867(5) 0.0404(2) Uani 1 1 d 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
C1 O1 1.415(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.358(10) . ?
C2 C3 1.370(12) . ?
C2 C7 1.448(10) . ?
C3 C4 1.416(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.326(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.443(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(10) . ?
C6 C8 1.431(9) . ?
C7 O2 1.287(8) . ?
C8 N1 1.330(8) . ?
C8 H8 0.9300 . ?
C9 O3 1.307(7) . ?
C9 N2 1.309(7) . ?
C9 C10 1.477(8) . ?
C10 N4 1.341(7) . ?
C10 C11 1.376(8) . ?
C11 N3 1.333(8) . ?
C11 H11 0.9300 . ?
C12 N3 1.328(9) . ?
C12 C13 1.390(9) . ?
C12 H12 0.9300 . ?
C13 N4 1.332(7) . ?
C13 H13 0.9300 . ?
C14 O4 1.423(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C20 1.367(9) . ?
C15 C16 1.381(8) . ?
C15 O4 1.422(8) . ?
C16 C17 1.368(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.415(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(8) . ?
C19 C21 1.424(8) . ?
C20 O5 1.371(7) . ?
C21 N5 1.292(7) . ?
C21 H21 0.9300 . ?
C22 O6 1.241(8) . ?
C22 N6 1.328(8) . ?
C22 C1A 1.493(9) . ?
N23 C1A 1.337(8) . ?
N23 C24 1.345(8) . ?
C24 C1B 1.380(11) . ?
C24 H24 0.9300 . ?
N25 C26 1.322(9) . ?
N25 C1B 1.338(10) . ?
C26 C1A 1.351(9) . ?
C26 H26 0.9300 . ?
C27 O8 1.257(8) . ?
C27 O7 1.277(8) . ?
C27 C28 1.439(11) . ?
C27 Dy1 2.808(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 O10 1.430(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
N1 N2 1.424(7) . ?
N1 Dy1 2.455(5) . ?
N4 Mn1 2.427(5) . ?
N5 N6 1.389(7) . ?
N5 Mn1 2.354(5) . ?
C1B H1BA 0.9300 . ?
O2 Dy1 2.169(4) . ?
O3 Mn1 2.192(4) . ?
O3 Dy1 2.297(4) . ?
O4 Dy1 2.429(4) . ?
O5 Mn1 2.311(4) . ?
O5 Dy1 2.338(4) . ?
O6 Mn1 2.312(5) . ?
O7 Dy1 2.467(4) . ?
O8 Dy1 2.404(5) . ?
O9 Mn1 2.250(5) . ?
O10 Mn1 2.085(5) . ?
O10 H10 0.9300 . ?
O11 Dy1 2.402(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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.1(7) . . ?
O1 C2 C7 113.1(7) . . ?
C3 C2 C7 120.8(8) . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.1(7) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.7(8) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C8 123.2(6) . . ?
C7 C6 C5 121.0(6) . . ?
C8 C6 C5 115.8(6) . . ?
O2 C7 C6 123.6(6) . . ?
O2 C7 C2 119.9(7) . . ?
C6 C7 C2 116.5(7) . . ?
N1 C8 C6 125.1(6) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
O3 C9 N2 125.6(5) . . ?
O3 C9 C10 115.6(5) . . ?
N2 C9 C10 118.9(5) . . ?
N4 C10 C11 120.9(6) . . ?
N4 C10 C9 114.9(5) . . ?
C11 C10 C9 124.1(6) . . ?
N3 C11 C10 122.7(6) . . ?
N3 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N3 C12 C13 121.7(6) . . ?
N3 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
N4 C13 C12 121.6(6) . . ?
N4 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 123.8(6) . . ?
C20 C15 O4 114.6(5) . . ?
C16 C15 O4 121.6(6) . . ?
C17 C16 C15 117.6(7) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.6(7) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 118.5(6) . . ?
C20 C19 C21 126.6(5) . . ?
C18 C19 C21 114.9(6) . . ?
C15 C20 O5 119.2(5) . . ?
C15 C20 C19 118.3(5) . . ?
O5 C20 C19 122.5(5) . . ?
N5 C21 C19 126.6(6) . . ?
N5 C21 H21 116.7 . . ?
C19 C21 H21 116.7 . . ?
O6 C22 N6 122.5(6) . . ?
O6 C22 C1A 121.8(6) . . ?
N6 C22 C1A 115.7(6) . . ?
C1A N23 C24 116.7(7) . . ?
N23 C24 C1B 120.1(7) . . ?
N23 C24 H24 119.9 . . ?
C1B C24 H24 119.9 . . ?
C26 N25 C1B 115.6(7) . . ?
N25 C26 C1A 123.1(7) . . ?
N25 C26 H26 118.5 . . ?
C1A C26 H26 118.5 . . ?
O8 C27 O7 119.6(6) . . ?
O8 C27 C28 119.0(7) . . ?
O7 C27 C28 121.4(7) . . ?
O8 C27 Dy1 58.5(4) . . ?
O7 C27 Dy1 61.4(3) . . ?
C28 C27 Dy1 173.4(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 H29A 109.5 . . ?
O10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C8 N1 N2 110.8(5) . . ?
C8 N1 Dy1 130.8(4) . . ?
N2 N1 Dy1 118.4(3) . . ?
C9 N2 N1 109.4(5) . . ?
C12 N3 C11 116.2(6) . . ?
C13 N4 C10 116.7(5) . . ?
C13 N4 Mn1 127.8(4) . . ?
C10 N4 Mn1 115.3(4) . . ?
C21 N5 N6 115.2(5) . . ?
C21 N5 Mn1 131.3(4) . . ?
N6 N5 Mn1 113.3(3) . . ?
C22 N6 N5 117.4(5) . . ?
N23 C1A C26 121.8(6) . . ?
N23 C1A C22 115.9(6) . . ?
C26 C1A C22 122.3(6) . . ?
N25 C1B C24 122.7(7) . . ?
N25 C1B H1BA 118.7 . . ?
C24 C1B H1BA 118.7 . . ?
C2 O1 C1 118.7(7) . . ?
C7 O2 Dy1 144.2(4) . . ?
C9 O3 Mn1 124.5(4) . . ?
C9 O3 Dy1 120.8(4) . . ?
Mn1 O3 Dy1 112.25(16) . . ?
C15 O4 C14 117.1(5) . . ?
C15 O4 Dy1 117.5(3) . . ?
C14 O4 Dy1 124.8(4) . . ?
C20 O5 Mn1 132.5(3) . . ?
C20 O5 Dy1 120.3(3) . . ?
Mn1 O5 Dy1 106.57(15) . . ?
C22 O6 Mn1 117.8(4) . . ?
C27 O7 Dy1 91.5(4) . . ?
C27 O8 Dy1 95.0(4) . . ?
C29 O10 Mn1 128.6(5) . . ?
C29 O10 H10 115.7 . . ?
Mn1 O10 H10 115.7 . . ?
O2 Dy1 O3 136.80(16) . . ?
O2 Dy1 O5 152.05(16) . . ?
O3 Dy1 O5 68.86(14) . . ?
O2 Dy1 O11 86.20(18) . . ?
O3 Dy1 O11 79.89(14) . . ?
O5 Dy1 O11 89.23(16) . . ?
O2 Dy1 O8 86.22(19) . . ?
O3 Dy1 O8 124.14(16) . . ?
O5 Dy1 O8 83.85(15) . . ?
O11 Dy1 O8 149.50(16) . . ?
O2 Dy1 O4 85.25(15) . . ?
O3 Dy1 O4 129.02(13) . . ?
O5 Dy1 O4 66.94(14) . . ?
O11 Dy1 O4 75.44(15) . . ?
O8 Dy1 O4 74.52(15) . . ?
O2 Dy1 N1 72.95(17) . . ?
O3 Dy1 N1 65.03(15) . . ?
O5 Dy1 N1 133.88(15) . . ?
O11 Dy1 N1 83.67(18) . . ?
O8 Dy1 N1 121.88(17) . . ?
O4 Dy1 N1 150.73(16) . . ?
O2 Dy1 O7 108.39(17) . . ?
O3 Dy1 O7 76.25(14) . . ?
O5 Dy1 O7 86.25(13) . . ?
O11 Dy1 O7 155.75(14) . . ?
O8 Dy1 O7 53.42(15) . . ?
O4 Dy1 O7 123.82(14) . . ?
N1 Dy1 O7 82.40(15) . . ?
O2 Dy1 C27 99.5(2) . . ?
O3 Dy1 C27 99.94(18) . . ?
O5 Dy1 C27 82.72(17) . . ?
O11 Dy1 C27 171.37(19) . . ?
O8 Dy1 C27 26.49(17) . . ?
O4 Dy1 C27 98.43(18) . . ?
N1 Dy1 C27 104.15(19) . . ?
O7 Dy1 C27 27.04(17) . . ?
O10 Mn1 O3 101.56(17) . . ?
O10 Mn1 O9 175.03(18) . . ?
O3 Mn1 O9 83.40(16) . . ?
O10 Mn1 O5 93.08(17) . . ?
O3 Mn1 O5 71.14(14) . . ?
O9 Mn1 O5 88.69(15) . . ?
O10 Mn1 O6 94.80(18) . . ?
O3 Mn1 O6 140.95(15) . . ?
O9 Mn1 O6 81.07(16) . . ?
O5 Mn1 O6 143.45(15) . . ?
O10 Mn1 N5 83.99(18) . . ?
O3 Mn1 N5 147.39(16) . . ?
O9 Mn1 N5 91.92(17) . . ?
O5 Mn1 N5 76.52(15) . . ?
O6 Mn1 N5 68.92(16) . . ?
O10 Mn1 N4 93.62(18) . . ?
O3 Mn1 N4 68.51(15) . . ?
O9 Mn1 N4 88.02(17) . . ?
O5 Mn1 N4 139.63(15) . . ?
O6 Mn1 N4 75.33(17) . . ?
N5 Mn1 N4 143.79(17) . . ?

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
O1 C2 C3 C4 179.0(8) . . . . ?
C7 C2 C3 C4 0.1(12) . . . . ?
C2 C3 C4 C5 2.1(13) . . . . ?
C3 C4 C5 C6 -2.2(12) . . . . ?
C4 C5 C6 C7 0.0(11) . . . . ?
C4 C5 C6 C8 -179.3(7) . . . . ?
C8 C6 C7 O2 -0.1(11) . . . . ?
C5 C6 C7 O2 -179.4(7) . . . . ?
C8 C6 C7 C2 -178.7(7) . . . . ?
C5 C6 C7 C2 2.1(10) . . . . ?
O1 C2 C7 O2 0.3(10) . . . . ?
C3 C2 C7 O2 179.3(7) . . . . ?
O1 C2 C7 C6 178.8(6) . . . . ?
C3 C2 C7 C6 -2.1(11) . . . . ?
C7 C6 C8 N1 -2.7(11) . . . . ?
C5 C6 C8 N1 176.6(6) . . . . ?
O3 C9 C10 N4 -2.9(8) . . . . ?
N2 C9 C10 N4 176.8(5) . . . . ?
O3 C9 C10 C11 176.1(6) . . . . ?
N2 C9 C10 C11 -4.2(9) . . . . ?
N4 C10 C11 N3 -1.9(10) . . . . ?
C9 C10 C11 N3 179.2(6) . . . . ?
N3 C12 C13 N4 -2.5(11) . . . . ?
C20 C15 C16 C17 -0.1(10) . . . . ?
O4 C15 C16 C17 179.6(6) . . . . ?
C15 C16 C17 C18 1.8(11) . . . . ?
C16 C17 C18 C19 -3.1(11) . . . . ?
C17 C18 C19 C20 2.5(10) . . . . ?
C17 C18 C19 C21 -178.0(6) . . . . ?
C16 C15 C20 O5 178.9(6) . . . . ?
O4 C15 C20 O5 -0.8(8) . . . . ?
C16 C15 C20 C19 -0.3(9) . . . . ?
O4 C15 C20 C19 180.0(5) . . . . ?
C18 C19 C20 C15 -0.9(9) . . . . ?
C21 C19 C20 C15 179.7(6) . . . . ?
C18 C19 C20 O5 179.9(6) . . . . ?
C21 C19 C20 O5 0.5(9) . . . . ?
C20 C19 C21 N5 -7.8(10) . . . . ?
C18 C19 C21 N5 172.8(6) . . . . ?
C1A N23 C24 C1B 0.3(11) . . . . ?
C1B N25 C26 C1A 2.0(11) . . . . ?
C6 C8 N1 N2 180.0(6) . . . . ?
C6 C8 N1 Dy1 1.3(10) . . . . ?
O3 C9 N2 N1 0.0(8) . . . . ?
C10 C9 N2 N1 -179.6(5) . . . . ?
C8 N1 N2 C9 -172.1(5) . . . . ?
Dy1 N1 N2 C9 6.7(6) . . . . ?
C13 C12 N3 C11 1.3(10) . . . . ?
C10 C11 N3 C12 0.8(10) . . . . ?
C12 C13 N4 C10 1.5(10) . . . . ?
C12 C13 N4 Mn1 -172.9(5) . . . . ?
C11 C10 N4 C13 0.6(9) . . . . ?
C9 C10 N4 C13 179.7(6) . . . . ?
C11 C10 N4 Mn1 175.7(4) . . . . ?
C9 C10 N4 Mn1 -5.2(6) . . . . ?
C19 C21 N5 N6 -179.6(6) . . . . ?
C19 C21 N5 Mn1 -4.9(9) . . . . ?
O6 C22 N6 N5 -1.3(10) . . . . ?
C1A C22 N6 N5 178.2(5) . . . . ?
C21 N5 N6 C22 179.2(6) . . . . ?
Mn1 N5 N6 C22 3.5(7) . . . . ?
C24 N23 C1A C26 -1.6(10) . . . . ?
C24 N23 C1A C22 179.0(6) . . . . ?
N25 C26 C1A N23 0.5(11) . . . . ?
N25 C26 C1A C22 179.8(6) . . . . ?
O6 C22 C1A N23 179.1(6) . . . . ?
N6 C22 C1A N23 -0.4(9) . . . . ?
O6 C22 C1A C26 -0.3(10) . . . . ?
N6 C22 C1A C26 -179.8(6) . . . . ?
C26 N25 C1B C24 -3.4(12) . . . . ?
N23 C24 C1B N25 2.3(12) . . . . ?
C3 C2 O1 C1 6.3(13) . . . . ?
C7 C2 O1 C1 -174.7(8) . . . . ?
C6 C7 O2 Dy1 5.7(13) . . . . ?
C2 C7 O2 Dy1 -175.8(6) . . . . ?
N2 C9 O3 Mn1 -168.3(4) . . . . ?
C10 C9 O3 Mn1 11.3(7) . . . . ?
N2 C9 O3 Dy1 -7.4(8) . . . . ?
C10 C9 O3 Dy1 172.2(4) . . . . ?
C20 C15 O4 C14 179.9(5) . . . . ?
C16 C15 O4 C14 0.2(9) . . . . ?
C20 C15 O4 Dy1 -8.3(6) . . . . ?
C16 C15 O4 Dy1 172.0(5) . . . . ?
C15 C20 O5 Mn1 -159.6(4) . . . . ?
C19 C20 O5 Mn1 19.6(8) . . . . ?
C15 C20 O5 Dy1 10.2(7) . . . . ?
C19 C20 O5 Dy1 -170.6(4) . . . . ?
N6 C22 O6 Mn1 -1.8(9) . . . . ?
C1A C22 O6 Mn1 178.7(4) . . . . ?
O8 C27 O7 Dy1 -6.7(7) . . . . ?
C28 C27 O7 Dy1 173.1(7) . . . . ?
O7 C27 O8 Dy1 6.9(7) . . . . ?
C28 C27 O8 Dy1 -172.9(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10 N2 0.93 1.90 2.815(7) 168.8 4_565
C24 H24 O8 0.93 2.32 3.204(9) 159.8 2_545
C14 H14B O2 0.96 2.57 3.219(9) 125.1 .
C13 H13 O6 0.93 2.43 2.944(9) 114.8 .
C8 H8 O10 0.93 2.64 3.368(8) 136.0 4_566
C24 H24 O8 0.93 2.32 3.204(9) 159.8 2_545
C14 H14B O2 0.96 2.57 3.219(9) 125.1 .
C13 H13 O6 0.93 2.43 2.944(9) 114.8 .
C8 H8 O10 0.93 2.64 3.368(8) 136.0 4_566
C24 H24 O8 0.93 2.32 3.204(9) 159.8 2_545
C14 H14B O2 0.96 2.57 3.219(9) 125.1 .
C13 H13 O6 0.93 2.43 2.944(9) 114.8 .
C8 H8 O10 0.93 2.64 3.368(8) 136.0 4_566
C24 H24 O8 0.93 2.32 3.204(9) 159.8 2_545
C14 H14B O2 0.96 2.57 3.219(9) 125.1 .
C13 H13 O6 0.93 2.43 2.944(9) 114.8 .
C8 H8 O10 0.93 2.64 3.368(8) 136.0 4_566
C13 H13 O6 0.93 2.43 2.944(9) 114.8 .
C14 H14B O2 0.96 2.57 3.219(9) 125.1 .
C24 H24 O8 0.93 2.32 3.204(9) 159.8 2_545
C8 H8 O10 0.93 2.64 3.368(8) 136.0 4_566
C13 H13 O6 0.93 2.43 2.944(9) 114.8 .
C14 H14B O2 0.96 2.57 3.219(9) 125.1 .
C24 H24 O8 0.93 2.32 3.204(9) 159.8 2_545

_refine_diff_density_max         2.942
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.122
