# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1982929'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            {[YFe(CN)6](PNO)2(H2O)4}(H2O),ZhangY-15Dec04e
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H36 Fe2 N16 O12 Y2), 0.5(H4 O2)'
_chemical_formula_sum            'C16 H20 Fe N8 O7 Y'
_chemical_formula_weight         581.16
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.250(4)
_cell_length_b                   9.3653(15)
_cell_length_c                   16.656(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.132(7)
_cell_angle_gamma                90
_cell_volume                     2372.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3533
_cell_measurement_theta_min      3.1939
_shelx_estimated_absorpt_T_max   0.637
_shelx_estimated_absorpt_T_min   0.536
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7709
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.430
_diffrn_reflns_theta_min         3.194
_diffrn_ambient_temperature      297.8
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1735
_reflns_number_total             2165
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2165
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.6388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.96 with sigma of 0.02
 H3A-H3B
 1.52 with sigma of 0.02
 O4-H4B = O4-H4A
 0.96 with sigma of 0.02
 H4B-H4A
 1.52 with sigma of 0.02
3. Others
 Fixed Sof: H4A(0.5)
4.a Rotating group:
 O2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Y1 Y 0.0000 0.09415(4) 0.2500 0.01869(14) Uani 1 2 d S T P . .
Fe1 Fe -0.2500 -0.2500 0.0000 0.01767(17) Uani 1 2 d S T P . .
N4 N 0.09597(18) -0.0882(3) 0.14869(19) 0.0270(6) Uani 1 1 d . . . . .
O2 O 0.04764(16) 0.3027(2) 0.20222(16) 0.0335(6) Uani 1 1 d . . . . .
H2A H 0.0045 0.3737 0.1783 0.050 Uiso 1 1 d GR . . . .
H2B H 0.0637 0.2857 0.1569 0.050 Uiso 1 1 d GR . . . .
N1 N -0.08968(18) -0.1152(3) 0.1622(2) 0.0272(7) Uani 1 1 d . . . . .
O1 O 0.06777(16) 0.0340(2) 0.16709(17) 0.0337(6) Uani 1 1 d . . . . .
C8 C 0.1772(2) -0.1347(4) 0.2041(3) 0.0377(9) Uani 1 1 d . . . . .
H8 H 0.2134 -0.0828 0.2560 0.045 Uiso 1 1 calc R . . . .
C1 C -0.1475(2) -0.1700(3) 0.1052(2) 0.0213(7) Uani 1 1 d . . . . .
C4 C 0.0431(2) -0.1612(4) 0.0731(3) 0.0376(9) Uani 1 1 d . . . . .
H4 H -0.0132 -0.1279 0.0348 0.045 Uiso 1 1 calc R . . . .
C2 C -0.3190(2) -0.2240(3) 0.0653(2) 0.0259(8) Uani 1 1 d . . . . .
N2 N -0.3597(2) -0.2044(3) 0.1006(2) 0.0389(8) Uani 1 1 d . . . . .
C5 C 0.0722(3) -0.2846(4) 0.0522(3) 0.0486(11) Uani 1 1 d . . . . .
H5 H 0.0355 -0.3355 0.0000 0.058 Uiso 1 1 calc R . . . .
C6 C 0.1554(3) -0.3329(4) 0.1083(3) 0.0485(11) Uani 1 1 d . . . . .
H6 H 0.1761 -0.4158 0.0943 0.058 Uiso 1 1 calc R . . . .
C7 C 0.2073(3) -0.2576(4) 0.1851(3) 0.0458(11) Uani 1 1 d . . . . .
H7 H 0.2635 -0.2902 0.2247 0.055 Uiso 1 1 calc R . . . .
O3 O -0.13035(16) 0.1703(2) 0.12107(17) 0.0380(7) Uani 1 1 d D . . . .
N3 N -0.1988(2) -0.5568(3) 0.0736(2) 0.0505(9) Uani 1 1 d . . . . .
O4 O 0.0000 0.5693(4) 0.2500 0.0640(13) Uani 1 2 d DS T P . .
C3 C -0.2171(2) -0.4433(4) 0.0500(2) 0.0282(8) Uani 1 1 d . . . . .
H3A H -0.149(3) 0.265(2) 0.110(3) 0.089(17) Uiso 1 1 d D . . . .
H3B H -0.162(3) 0.117(3) 0.069(2) 0.072(16) Uiso 1 1 d D . . . .
H4A H 0.0604(14) 0.546(5) 0.267(5) 0.30(12) Uiso 0.5 1 d D . . . .
H4B H 0.0000 0.671(2) 0.2500 0.24(6) Uiso 1 2 d DS T P . .


_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
Y1 O2 2.396(2) 2 ?
Y1 O2 2.396(2) . ?
Y1 N1 2.498(3) 2 ?
Y1 N1 2.498(3) . ?
Y1 O1 2.261(2) 2 ?
Y1 O1 2.261(2) . ?
Y1 O3 2.371(2) . ?
Y1 O3 2.371(2) 2 ?
Fe1 C1 1.958(3) . ?
Fe1 C1 1.958(3) 7_445 ?
Fe1 C2 1.969(4) 7_445 ?
Fe1 C2 1.969(4) . ?
Fe1 C3 1.962(3) . ?
Fe1 C3 1.962(3) 7_445 ?
N4 O1 1.335(3) . ?
N4 C8 1.336(4) . ?
N4 C4 1.342(4) . ?
O2 H2A 0.9355 . ?
O2 H2B 0.9315 . ?
N1 C1 1.126(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.359(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(5) . ?
C2 N2 1.125(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.368(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.363(5) . ?
C7 H7 0.9300 . ?
O3 H3A 0.930(19) . ?
O3 H3B 0.922(18) . ?
N3 C3 1.126(4) . ?
O4 H4A 0.97(2) . ?
O4 H4B 0.96(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Y1 O2 70.79(11) . 2 ?
O2 Y1 N1 128.27(9) . 2 ?
O2 Y1 N1 131.29(9) 2 2 ?
O2 Y1 N1 131.29(9) . . ?
O2 Y1 N1 128.27(9) 2 . ?
N1 Y1 N1 76.62(13) . 2 ?
O1 Y1 O2 139.73(8) . 2 ?
O1 Y1 O2 69.08(8) . . ?
O1 Y1 O2 139.73(8) 2 . ?
O1 Y1 O2 69.08(8) 2 2 ?
O1 Y1 N1 78.83(9) 2 . ?
O1 Y1 N1 78.64(9) . . ?
O1 Y1 N1 78.64(9) 2 2 ?
O1 Y1 N1 78.83(9) . 2 ?
O1 Y1 O1 151.16(12) . 2 ?
O1 Y1 O3 93.69(10) . . ?
O1 Y1 O3 94.90(10) 2 . ?
O1 Y1 O3 94.90(10) . 2 ?
O1 Y1 O3 93.69(10) 2 2 ?
O3 Y1 O2 77.37(9) . . ?
O3 Y1 O2 77.36(9) 2 2 ?
O3 Y1 O2 74.24(9) 2 . ?
O3 Y1 O2 74.24(9) . 2 ?
O3 Y1 N1 145.81(9) 2 . ?
O3 Y1 N1 69.20(8) . . ?
O3 Y1 N1 145.81(9) . 2 ?
O3 Y1 N1 69.20(8) 2 2 ?
O3 Y1 O3 144.99(12) 2 . ?
C1 Fe1 C1 180.0 7_445 . ?
C1 Fe1 C2 89.10(13) . . ?
C1 Fe1 C2 90.91(13) 7_445 . ?
C1 Fe1 C2 90.90(13) . 7_445 ?
C1 Fe1 C2 89.09(13) 7_445 7_445 ?
C1 Fe1 C3 90.83(13) 7_445 7_445 ?
C1 Fe1 C3 89.17(13) 7_445 . ?
C1 Fe1 C3 89.17(13) . 7_445 ?
C1 Fe1 C3 90.83(13) . . ?
C2 Fe1 C2 180.0 7_445 . ?
C3 Fe1 C2 89.51(14) 7_445 . ?
C3 Fe1 C2 90.49(14) 7_445 7_445 ?
C3 Fe1 C2 90.50(14) . . ?
C3 Fe1 C2 89.50(14) . 7_445 ?
C3 Fe1 C3 180.0 . 7_445 ?
O1 N4 C8 119.9(3) . . ?
O1 N4 C4 119.5(3) . . ?
C8 N4 C4 120.6(3) . . ?
Y1 O2 H2A 113.2 . . ?
Y1 O2 H2B 114.1 . . ?
H2A O2 H2B 104.8 . . ?
C1 N1 Y1 155.5(2) . . ?
N4 O1 Y1 134.68(19) . . ?
N4 C8 H8 119.8 . . ?
N4 C8 C7 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
N1 C1 Fe1 175.0(3) . . ?
N4 C4 H4 120.0 . . ?
N4 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
N2 C2 Fe1 177.2(3) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
Y1 O3 H3A 124(3) . . ?
Y1 O3 H3B 125(2) . . ?
H3A O3 H3B 110(3) . . ?
H4A O4 H4B 103(3) . . ?
N3 C3 Fe1 175.7(3) . . ?

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
O2 H2A O4 0.94 2.21 2.857(4) 125.7 .
O2 H2B N2 0.93 1.95 2.823(4) 155.3 3
O3 H3A N3 0.930(19) 1.84(2) 2.769(4) 172(4) 1_565
O3 H3B N3 0.922(18) 2.52(3) 3.364(4) 152(3) 7_445
O4 H4B N1 0.96(2) 2.529(17) 3.336(5) 142.2(3) 2_565
O4 H4B N1 0.96(2) 2.529(17) 3.336(5) 142.2(3) 1_565

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
N4 C8 C7 C6 1.3(7) . . . . ?
N4 C4 C5 C6 -0.4(7) . . . . ?
O1 N4 C8 C7 -178.7(4) . . . . ?
O1 N4 C4 C5 178.2(4) . . . . ?
C8 N4 O1 Y1 -88.6(4) . . . . ?
C8 N4 C4 C5 0.1(6) . . . . ?
C4 N4 O1 Y1 93.3(4) . . . . ?
C4 N4 C8 C7 -0.6(6) . . . . ?
C4 C5 C6 C7 1.0(7) . . . . ?
C5 C6 C7 C8 -1.5(7) . . . . ?

_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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1982931'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            {[DyCo(CN)6](PNO)2(H2O)4}(H2O),15Dec07a
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H36 Co2 Dy2 N16 O12), 0.5(H4 O2)'
_chemical_formula_sum            'C16 H20 Co Dy N8 O7'
_chemical_formula_weight         657.83
_chemical_melting_point          ?
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'
Co Co 0.3494 0.9721 '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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.1670(13)
_cell_length_b                   9.3455(7)
_cell_length_c                   16.549(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.999(3)
_cell_angle_gamma                90
_cell_volume                     2344.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3469
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3729
_cell_measurement_theta_min      3.2034
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.440
_exptl_absorpt_coefficient_mu    3.923
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5877
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_temperature      298.6
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1948
_reflns_number_total             2124
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+5.9130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.96 with sigma of 0.02
 H2A-H2B
 1.52 with sigma of 0.02
 O3-H3A = O3-H3B
 0.96 with sigma of 0.02
 H3A-H3B
 1.52 with sigma of 0.02
 O4-H4B = O4-H4A
 0.96 with sigma of 0.02
 H4B-H4A
 1.52 with sigma of 0.02
 H2B-H4A
 2.15 with sigma of 0.02
3. Others
 Fixed Sof: H4A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.0000 0.09390(2) 0.2500 0.01668(8) Uani 1 2 d S T P . .
Co1 Co -0.2500 -0.2500 0.0000 0.01558(15) Uani 1 2 d S T P . .
N4 N 0.09560(19) -0.0901(3) 0.14774(19) 0.0234(6) Uani 1 1 d . . . . .
O2 O 0.04762(18) 0.3037(3) 0.20101(19) 0.0297(6) Uani 1 1 d D . . . .
N1 N -0.09079(19) -0.1170(3) 0.1612(2) 0.0248(7) Uani 1 1 d . . . . .
O1 O 0.06768(17) 0.0326(3) 0.16603(18) 0.0302(6) Uani 1 1 d . . . . .
C8 C 0.1777(2) -0.1363(4) 0.2043(3) 0.0318(9) Uani 1 1 d . . . . .
H8 H 0.2139 -0.0837 0.2563 0.038 Uiso 1 1 calc R . . . .
C1 C -0.1487(2) -0.1718(3) 0.1035(2) 0.0189(7) Uani 1 1 d . . . . .
C4 C 0.0426(3) -0.1639(4) 0.0718(3) 0.0350(10) Uani 1 1 d . . . . .
H4 H -0.0139 -0.1305 0.0330 0.042 Uiso 1 1 calc R . . . .
C2 C -0.3179(2) -0.2248(4) 0.0645(2) 0.0225(8) Uani 1 1 d . . . . .
N2 N -0.3581(2) -0.2047(4) 0.1003(2) 0.0337(8) Uani 1 1 d . . . . .
C5 C 0.0720(3) -0.2885(5) 0.0518(3) 0.0439(11) Uani 1 1 d . . . . .
H5 H 0.0354 -0.3402 -0.0004 0.053 Uiso 1 1 calc R . . . .
C6 C 0.1554(3) -0.3368(5) 0.1088(3) 0.0437(11) Uani 1 1 d . . . . .
H6 H 0.1760 -0.4208 0.0954 0.052 Uiso 1 1 calc R . . . .
C7 C 0.2080(3) -0.2605(5) 0.1854(3) 0.0418(11) Uani 1 1 d . . . . .
H7 H 0.2645 -0.2929 0.2248 0.050 Uiso 1 1 calc R . . . .
O3 O -0.13145(17) 0.1713(3) 0.11928(18) 0.0347(7) Uani 1 1 d D . . . .
N3 N -0.1989(3) -0.5526(4) 0.0738(2) 0.0440(9) Uani 1 1 d . . . . .
O4 O 0.0000 0.5684(5) 0.2500 0.0618(14) Uani 1 2 d DS T P . .
C3 C -0.2174(2) -0.4394(4) 0.0501(2) 0.0242(8) Uani 1 1 d . . . . .
H3A H -0.152(3) 0.267(2) 0.107(3) 0.080(18) Uiso 1 1 d D . . . .
H2A H 0.078(3) 0.290(5) 0.166(3) 0.10(2) Uiso 1 1 d D . . . .
H4A H 0.052(2) 0.552(3) 0.3096(18) 0.17(8) Uiso 0.5 1 d D . . . .
H2B H 0.045(3) 0.401(2) 0.209(3) 0.081(19) Uiso 1 1 d D . . . .
H3B H -0.168(2) 0.116(3) 0.070(2) 0.055(14) Uiso 1 1 d D . . . .
H4B H 0.0000 0.673(2) 0.2500 0.11(3) Uiso 1 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.407(2) 2 ?
Dy1 O2 2.407(2) . ?
Dy1 N1 2.515(3) 2 ?
Dy1 N1 2.515(3) . ?
Dy1 O1 2.264(2) . ?
Dy1 O1 2.264(2) 2 ?
Dy1 O3 2.390(2) . ?
Dy1 O3 2.390(2) 2 ?
Co1 C1 1.922(3) . ?
Co1 C1 1.922(3) 7_445 ?
Co1 C2 1.930(4) . ?
Co1 C2 1.930(4) 7_445 ?
Co1 C3 1.923(4) . ?
Co1 C3 1.923(4) 7_445 ?
N4 O1 1.331(4) . ?
N4 C8 1.346(5) . ?
N4 C4 1.346(5) . ?
O2 H2A 0.941(19) . ?
O2 H2B 0.927(18) . ?
N1 C1 1.128(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.367(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(6) . ?
C2 N2 1.116(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.362(6) . ?
C7 H7 0.9300 . ?
O3 H3A 0.946(19) . ?
O3 H3B 0.922(18) . ?
N3 C3 1.121(5) . ?
O4 H4A 0.982(18) . ?
O4 H4B 0.973(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O2 70.89(13) . 2 ?
O2 Dy1 N1 128.32(9) . 2 ?
O2 Dy1 N1 131.08(9) 2 2 ?
O2 Dy1 N1 131.08(9) . . ?
O2 Dy1 N1 128.32(9) 2 . ?
N1 Dy1 N1 76.77(13) . 2 ?
O1 Dy1 O2 69.28(9) 2 2 ?
O1 Dy1 O2 140.03(9) 2 . ?
O1 Dy1 O2 69.28(9) . . ?
O1 Dy1 O2 140.03(9) . 2 ?
O1 Dy1 N1 78.39(10) . . ?
O1 Dy1 N1 78.72(9) 2 . ?
O1 Dy1 N1 78.72(9) . 2 ?
O1 Dy1 N1 78.39(10) 2 2 ?
O1 Dy1 O1 150.67(13) 2 . ?
O1 Dy1 O3 95.37(10) 2 . ?
O1 Dy1 O3 93.41(10) . . ?
O1 Dy1 O3 93.41(10) 2 2 ?
O1 Dy1 O3 95.37(10) . 2 ?
O3 Dy1 O2 76.96(9) . . ?
O3 Dy1 O2 76.96(9) 2 2 ?
O3 Dy1 O2 74.50(9) 2 . ?
O3 Dy1 O2 74.50(9) . 2 ?
O3 Dy1 N1 145.99(9) 2 . ?
O3 Dy1 N1 69.23(9) . . ?
O3 Dy1 N1 145.99(9) . 2 ?
O3 Dy1 N1 69.23(9) 2 2 ?
O3 Dy1 O3 144.78(13) 2 . ?
C1 Co1 C1 180.0 7_445 . ?
C1 Co1 C2 90.61(14) . 7_445 ?
C1 Co1 C2 89.39(14) 7_445 7_445 ?
C1 Co1 C2 89.39(14) . . ?
C1 Co1 C2 90.61(14) 7_445 . ?
C1 Co1 C3 90.44(14) 7_445 7_445 ?
C1 Co1 C3 89.56(14) 7_445 . ?
C1 Co1 C3 89.56(14) . 7_445 ?
C1 Co1 C3 90.44(14) . . ?
C2 Co1 C2 180.0 . 7_445 ?
C3 Co1 C2 90.18(15) 7_445 7_445 ?
C3 Co1 C2 89.82(15) 7_445 . ?
C3 Co1 C2 89.82(15) . 7_445 ?
C3 Co1 C2 90.18(15) . . ?
C3 Co1 C3 180.0 . 7_445 ?
O1 N4 C8 119.3(3) . . ?
O1 N4 C4 119.7(3) . . ?
C4 N4 C8 120.9(3) . . ?
Dy1 O2 H2A 118(3) . . ?
Dy1 O2 H2B 135(3) . . ?
H2A O2 H2B 107(3) . . ?
C1 N1 Dy1 155.4(3) . . ?
N4 O1 Dy1 134.5(2) . . ?
N4 C8 H8 120.0 . . ?
N4 C8 C7 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
N1 C1 Co1 175.2(3) . . ?
N4 C4 H4 120.1 . . ?
N4 C4 C5 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
N2 C2 Co1 177.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.3 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
Dy1 O3 H3A 125(3) . . ?
Dy1 O3 H3B 127(2) . . ?
H3A O3 H3B 108(2) . . ?
H4A O4 H4B 98.9(17) . . ?
N3 C3 Co1 175.4(3) . . ?

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
O3 H3A N3 0.946(19) 1.84(2) 2.784(4) 175(4) 1_565
O2 H2A N2 0.941(19) 1.88(2) 2.817(4) 171(4) 3
O2 H2B O4 0.927(18) 2.00(2) 2.840(5) 151(4) .
O3 H3B N3 0.922(18) 2.47(2) 3.344(5) 158(3) 7_445
O4 H4B N1 0.973(19) 2.511(16) 3.329(5) 141.5(3) 1_565
O4 H4B N1 0.973(19) 2.511(16) 3.329(5) 141.5(3) 2_565

_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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1982930'
loop_
_audit_author_name
_audit_author_address
'Wenhua Zhu'
;Hubei University
China
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            {[DyFe(CN)6](PNO)2(H2O)4}(H2O),15Jan23f
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C32 H36 Dy2 Fe2 N16 O12), 0.5(H4 O2)'
_chemical_formula_sum            'C16 H20 Dy Fe N8 O7'
_chemical_formula_weight         654.75
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.337(5)
_cell_length_b                   9.3823(19)
_cell_length_c                   16.651(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.219(7)
_cell_angle_gamma                90
_cell_volume                     2386.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      25.7673
_cell_measurement_theta_min      3.1894
_shelx_estimated_absorpt_T_max   0.640
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    3.766
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7168
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         3.189
_diffrn_ambient_temperature      291.7
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1919
_reflns_number_total             2376
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.308
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.00006(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0121P)²+15.5931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.96 with sigma of 0.02
 H2A-H2B
 1.52 with sigma of 0.02
 O3-H3A = O3-H3B
 0.96 with sigma of 0.02
 H3A-H3B
 1.52 with sigma of 0.02
 O4-H4B = O4-H4A
 0.96 with sigma of 0.02
 H4B-H4A
 1.52 with sigma of 0.02
3. Restrained planarity
 C4, C5, C6, C7, C8, N4, O1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) = Uanis(C5) = Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(N4) =
Uanis(O1)
5. Others
 Fixed Sof: H4A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.0000 0.09353(4) 0.2500 0.01721(13) Uani 1 2 d S T P . .
Fe1 Fe -0.2500 -0.2500 0.0000 0.0170(3) Uani 1 2 d S T P . .
N4 N 0.0956(3) -0.0879(5) 0.1475(3) 0.0356(5) Uani 1 1 d . U . . .
O2 O 0.0471(3) 0.3037(4) 0.2011(3) 0.0320(11) Uani 1 1 d D . . . .
N1 N -0.0891(3) -0.1160(5) 0.1626(3) 0.0261(11) Uani 1 1 d . . . . .
O1 O 0.0676(3) 0.0338(4) 0.1665(3) 0.0356(5) Uani 1 1 d . U . . .
C8 C 0.1760(4) -0.1336(6) 0.2027(4) 0.0356(5) Uani 1 1 d . U . . .
H8 H 0.2116 -0.0808 0.2544 0.043 Uiso 1 1 calc R . . . .
C1 C -0.1480(4) -0.1708(5) 0.1031(4) 0.0203(13) Uani 1 1 d . . . . .
C4 C 0.0422(4) -0.1612(6) 0.0722(4) 0.0356(5) Uani 1 1 d . U . . .
H4 H -0.0141 -0.1284 0.0340 0.043 Uiso 1 1 calc R . . . .
C2 C -0.3187(4) -0.2233(6) 0.0636(4) 0.0243(14) Uani 1 1 d . . . . .
N2 N -0.3587(4) -0.2034(6) 0.1010(3) 0.0358(13) Uani 1 1 d . . . . .
C5 C 0.0717(4) -0.2859(6) 0.0522(4) 0.0356(5) Uani 1 1 d . U . . .
H5 H 0.0351 -0.3379 0.0005 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1547(4) -0.3331(6) 0.1084(4) 0.0356(5) Uani 1 1 d . U . . .
H6 H 0.1749 -0.4166 0.0946 0.043 Uiso 1 1 calc R . . . .
C7 C 0.2081(5) -0.2571(6) 0.1851(4) 0.0356(5) Uani 1 1 d . U . . .
H7 H 0.2646 -0.2882 0.2242 0.043 Uiso 1 1 calc R . . . .
O3 O -0.1308(3) 0.1696(4) 0.1202(3) 0.0353(12) Uani 1 1 d D . . . .
N3 N -0.1986(4) -0.5559(5) 0.0744(4) 0.0468(16) Uani 1 1 d . . . . .
O4 O 0.0000 0.5691(7) 0.2500 0.067(2) Uani 1 2 d DS T P . .
C3 C -0.2178(4) -0.4415(6) 0.0490(4) 0.0259(14) Uani 1 1 d . . . . .
H3A H -0.152(4) 0.264(3) 0.110(4) 0.05(2) Uiso 1 1 d D . . . .
H2A H 0.078(4) 0.300(6) 0.167(4) 0.07(2) Uiso 1 1 d D . . . .
H4A H -0.046(8) 0.544(5) 0.191(5) 0.09(7) Uiso 0.5 1 d D . . . .
H2B H 0.037(4) 0.400(3) 0.208(4) 0.07(2) Uiso 1 1 d D . . . .
H3B H -0.174(3) 0.114(4) 0.073(3) 0.038(18) Uiso 1 1 d D . . . .
H4B H 0.0000 0.671(2) 0.2500 0.11(5) Uiso 1 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.417(4) 2 ?
Dy1 O2 2.417(4) . ?
Dy1 N1 2.499(5) 2 ?
Dy1 N1 2.499(5) . ?
Dy1 O1 2.271(4) 2 ?
Dy1 O1 2.271(4) . ?
Dy1 O3 2.385(4) 2 ?
Dy1 O3 2.385(4) . ?
Fe1 C1 1.938(6) . ?
Fe1 C1 1.938(6) 7_445 ?
Fe1 C2 1.949(6) . ?
Fe1 C2 1.949(6) 7_445 ?
Fe1 C3 1.943(6) . ?
Fe1 C3 1.943(6) 7_445 ?
N4 O1 1.336(6) . ?
N4 C8 1.327(8) . ?
N4 C4 1.343(7) . ?
O2 H2A 0.941(19) . ?
O2 H2B 0.940(19) . ?
N1 C1 1.154(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.375(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.379(8) . ?
C2 N2 1.144(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.371(8) . ?
C7 H7 0.9300 . ?
O3 H3A 0.946(19) . ?
O3 H3B 0.946(19) . ?
N3 C3 1.144(7) . ?
O4 H4A 0.96(2) . ?
O4 H4B 0.96(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O2 70.7(2) . 2 ?
O2 Dy1 N1 128.59(15) . 2 ?
O2 Dy1 N1 131.28(15) 2 2 ?
O2 Dy1 N1 131.28(15) . . ?
O2 Dy1 N1 128.59(15) 2 . ?
N1 Dy1 N1 76.2(2) . 2 ?
O1 Dy1 O2 139.57(14) . 2 ?
O1 Dy1 O2 68.98(14) . . ?
O1 Dy1 O2 139.57(14) 2 . ?
O1 Dy1 O2 68.98(14) 2 2 ?
O1 Dy1 N1 78.85(15) 2 . ?
O1 Dy1 N1 78.77(15) . . ?
O1 Dy1 N1 78.77(15) 2 2 ?
O1 Dy1 N1 78.84(15) . 2 ?
O1 Dy1 O1 151.4(2) . 2 ?
O1 Dy1 O3 94.80(16) . 2 ?
O1 Dy1 O3 93.67(16) 2 2 ?
O1 Dy1 O3 93.67(16) . . ?
O1 Dy1 O3 94.80(16) 2 . ?
O3 Dy1 O2 74.52(15) 2 . ?
O3 Dy1 O2 74.52(15) . 2 ?
O3 Dy1 O2 77.20(15) . . ?
O3 Dy1 O2 77.20(15) 2 2 ?
O3 Dy1 N1 69.31(14) . . ?
O3 Dy1 N1 145.53(15) 2 . ?
O3 Dy1 N1 69.31(14) 2 2 ?
O3 Dy1 N1 145.53(15) . 2 ?
O3 Dy1 O3 145.2(2) . 2 ?
C1 Fe1 C1 180.0 7_445 . ?
C1 Fe1 C2 89.7(2) . 7_445 ?
C1 Fe1 C2 90.3(2) 7_445 7_445 ?
C1 Fe1 C2 90.3(2) . . ?
C1 Fe1 C2 89.7(2) 7_445 . ?
C1 Fe1 C3 91.3(2) 7_445 7_445 ?
C1 Fe1 C3 88.7(2) 7_445 . ?
C1 Fe1 C3 88.7(2) . 7_445 ?
C1 Fe1 C3 91.3(2) . . ?
C2 Fe1 C2 180.0 . 7_445 ?
C3 Fe1 C2 91.0(2) 7_445 7_445 ?
C3 Fe1 C2 89.0(2) 7_445 . ?
C3 Fe1 C2 89.0(2) . 7_445 ?
C3 Fe1 C2 91.0(2) . . ?
C3 Fe1 C3 180.0 . 7_445 ?
O1 N4 C4 119.4(5) . . ?
C8 N4 O1 119.5(5) . . ?
C8 N4 C4 121.1(5) . . ?
Dy1 O2 H2A 123(3) . . ?
Dy1 O2 H2B 129(3) . . ?
H2A O2 H2B 108(3) . . ?
C1 N1 Dy1 154.5(4) . . ?
N4 O1 Dy1 135.0(3) . . ?
N4 C8 H8 119.2 . . ?
N4 C8 C7 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
N1 C1 Fe1 176.1(5) . . ?
N4 C4 H4 120.4 . . ?
N4 C4 C5 119.2(6) . . ?
C5 C4 H4 120.4 . . ?
N2 C2 Fe1 178.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.3(6) . . ?
C6 C7 H7 120.9 . . ?
Dy1 O3 H3A 124(3) . . ?
Dy1 O3 H3B 129(3) . . ?
H3A O3 H3B 107(3) . . ?
H4A O4 H4B 104(3) . . ?
N3 C3 Fe1 176.8(6) . . ?

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
O3 H3A N3 0.946(19) 1.84(2) 2.783(6) 172(5) 1_565
O2 H2A N2 0.941(19) 1.89(2) 2.834(7) 178(6) 3
O4 H4A N3 0.96(2) 2.61(7) 3.502(6) 155(14) 1_565
O2 H2B O4 0.940(19) 1.96(2) 2.856(7) 160(5) .
O3 H3B N3 0.946(19) 2.47(3) 3.365(7) 159(4) 7_445
O4 H4B N1 0.96(2) 2.524(17) 3.333(7) 142.3(3) 1_565
O4 H4B N1 0.96(2) 2.524(17) 3.333(7) 142.3(3) 2_565

_olex2_submission_special_instructions 'No special instructions were received'
