# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1996523'
loop_
_audit_author_name
_audit_author_address
'Yu Zhang'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H60 Dy2 Fe2 N32 O39'
_chemical_formula_weight         2578.34

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.6786(8)
_cell_length_b                   29.6786(8)
_cell_length_c                   31.4003(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27658(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    7663
_cell_measurement_theta_min      2.158
_cell_measurement_theta_max      26.077

_exptl_crystal_description       QUADRATE
_exptl_crystal_colour            BLOCK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             10272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    1.350
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86026
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         26.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13703
_reflns_number_gt                8414
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13703
_refine_ls_number_parameters     717
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2968
_refine_ls_wR_factor_gt          0.2738
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N15 N 0.7424(3) 0.4476(2) 0.4383(2) 0.0542(18) Uani 1 1 d . . . . .
O6 O 0.7027(3) 0.4577(3) 0.4515(3) 0.094(3) Uani 1 1 d . . . . .
Dy1 Dy 0.68219(2) 0.10936(2) 0.57598(2) 0.04864(19) Uani 1 1 d . . . . .
Fe1 Fe 0.38690(4) 0.10574(4) 0.57134(4) 0.0461(3) Uani 1 1 d . . . . .
N7 N 0.3207(2) 0.1008(2) 0.5752(2) 0.0461(15) Uani 1 1 d . . . . .
O1 O 0.60787(19) 0.10925(18) 0.54704(17) 0.0499(13) Uani 1 1 d . . . . .
N13 N 0.6698(2) 0.1715(2) 0.5231(2) 0.0547(18) Uani 1 1 d . . . . .
O2 O 0.65599(19) 0.17922(17) 0.60395(16) 0.0496(13) Uani 1 1 d . . . . .
O4 O 0.7489(2) 0.0654(2) 0.57432(19) 0.0618(16) Uani 1 1 d . . . . .
O5 O 0.6605(2) 0.0322(2) 0.57392(18) 0.0608(15) Uani 1 1 d . . . . .
N1 N 0.7015(3) 0.0982(2) 0.6552(2) 0.0592(18) Uani 1 1 d . . . . .
N9 N 0.4014(2) 0.0911(2) 0.6265(2) 0.0519(16) Uani 1 1 d . . . . .
N2 N 0.6172(2) 0.0992(2) 0.6275(2) 0.0455(15) Uani 1 1 d . . . . .
O3 O 0.7454(2) 0.1577(2) 0.5797(2) 0.0704(18) Uani 1 1 d . . . . .
N4 N 0.4476(2) 0.11508(19) 0.54833(19) 0.0399(14) Uani 1 1 d . . . . .
N11 N 0.3834(2) 0.1670(2) 0.5965(2) 0.0462(15) Uani 1 1 d . . . . .
N12 N 0.6967(2) 0.0911(3) 0.4961(2) 0.0570(18) Uani 1 1 d . . . . .
N6 N 0.3722(2) 0.1208(2) 0.5157(2) 0.0495(16) Uani 1 1 d . . . . .
N10 N 0.4026(3) 0.1253(2) 0.6560(2) 0.0561(18) Uani 1 1 d . . . . .
H10 H 0.4092 0.1213 0.6824 0.067 Uiso 1 1 calc R U . . .
N8 N 0.3951(2) 0.0405(2) 0.5658(2) 0.0449(15) Uani 1 1 d . . . . .
C29 C 0.3717(3) 0.2048(2) 0.5782(3) 0.0457(18) Uani 1 1 d . . . . .
H29 H 0.3658 0.2048 0.5491 0.055 Uiso 1 1 calc R U . . .
N5 N 0.4067(2) 0.1299(2) 0.4885(2) 0.0563(18) Uani 1 1 d . . . . .
H5 H 0.4028 0.1371 0.4622 0.068 Uiso 1 1 calc R U . . .
N3 N 0.5746(2) 0.1051(2) 0.6117(2) 0.0517(16) Uani 1 1 d . . . . .
H40 H 0.5512 0.1055 0.6278 0.062 Uiso 1 1 calc R U . . .
N14 N 0.6538(3) 0.2112(2) 0.5386(2) 0.0586(19) Uani 1 1 d . . . . .
H14 H 0.6474 0.2336 0.5223 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4892(3) 0.1106(2) 0.5693(3) 0.0459(18) Uani 1 1 d . . . . .
H9 H 0.4897 0.1031 0.5981 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4480(3) 0.1266(2) 0.5070(2) 0.0439(18) Uani 1 1 d . . . . .
C35 C 0.6715(3) 0.1661(3) 0.4825(3) 0.061(2) Uani 1 1 d . . . . .
H35 H 0.6626 0.1890 0.4642 0.073 Uiso 1 1 calc R U . . .
C7 C 0.5721(3) 0.1103(2) 0.5681(3) 0.0474(19) Uani 1 1 d . . . . .
C24 C 0.4099(3) 0.0497(3) 0.6381(3) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.4170 0.0409 0.6657 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5289(3) 0.1171(2) 0.5478(3) 0.0451(18) Uani 1 1 d . . . . .
C34 C 0.6873(3) 0.1237(3) 0.4659(3) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.4144(3) -0.0268(3) 0.6051(3) 0.060(2) Uani 1 1 d . . . . .
H22 H 0.4220 -0.0408 0.6306 0.072 Uiso 1 1 calc R U . . .
C11 C 0.4868(3) 0.1337(3) 0.4838(2) 0.0486(19) Uani 1 1 d . . . . .
H11 H 0.4856 0.1415 0.4552 0.058 Uiso 1 1 calc R U . . .
C36 C 0.6487(3) 0.2129(3) 0.5811(2) 0.051(2) Uani 1 1 d . . . . .
C5 C 0.6683(3) 0.0892(3) 0.6820(3) 0.058(2) Uani 1 1 d . . . . .
C23 C 0.4068(3) 0.0199(3) 0.6025(3) 0.060(2) Uani 1 1 d . . . . .
C20 C 0.3987(3) -0.0300(3) 0.5299(4) 0.070(3) Uani 1 1 d . . . . .
H20 H 0.3962 -0.0466 0.5049 0.084 Uiso 1 1 calc R U . . .
C28 C 0.3679(3) 0.2449(3) 0.6006(3) 0.057(2) Uani 1 1 d . . . . .
C13 C 0.3304(3) 0.1241(3) 0.5035(3) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.3214 0.1327 0.4763 0.076 Uiso 1 1 calc R U . . .
C12 C 0.5276(3) 0.1288(2) 0.5048(3) 0.0451(18) Uani 1 1 d . . . . .
H12 H 0.5544 0.1334 0.4901 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3912(3) 0.0150(3) 0.5293(3) 0.062(2) Uani 1 1 d . . . . .
H19 H 0.3833 0.0289 0.5038 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3923(3) 0.1661(3) 0.6387(3) 0.056(2) Uani 1 1 d . . . . .
C21 C 0.4101(4) -0.0511(3) 0.5669(4) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.4150 -0.0820 0.5670 0.093 Uiso 1 1 calc R U . . .
C6 C 0.6214(3) 0.0930(3) 0.6676(2) 0.054(2) Uani 1 1 d . . . . .
H6A H 0.5969 0.0911 0.6860 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3904(4) 0.2060(3) 0.6629(3) 0.073(3) Uani 1 1 d . . . . .
H26 H 0.3979 0.2055 0.6916 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2529(4) 0.1147(4) 0.5346(4) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.2395 0.1231 0.5091 0.093 Uiso 1 1 calc R U . . .
C16 C 0.2273(4) 0.1045(4) 0.5688(5) 0.089(4) Uani 1 1 d . . . . .
H16 H 0.1961 0.1070 0.5677 0.106 Uiso 1 1 calc R U . . .
C33 C 0.6924(4) 0.1166(4) 0.4248(3) 0.082(3) Uani 1 1 d . . . . .
H33 H 0.6865 0.1396 0.4056 0.098 Uiso 1 1 calc R U . . .
C3 C 0.7192(4) 0.0812(4) 0.7411(4) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.7247 0.0767 0.7699 0.093 Uiso 1 1 calc R U . . .
C18 C 0.2961(3) 0.0892(3) 0.6089(3) 0.064(2) Uani 1 1 d . . . . .
H18 H 0.3100 0.0806 0.6341 0.077 Uiso 1 1 calc R U . . .
C14 C 0.2996(3) 0.1126(3) 0.5378(3) 0.059(2) Uani 1 1 d . . . . .
C4 C 0.6763(3) 0.0812(3) 0.7259(3) 0.063(2) Uani 1 1 d . . . . .
H4 H 0.6522 0.0759 0.7442 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2485(4) 0.0902(4) 0.6056(5) 0.091(4) Uani 1 1 d . . . . .
H17 H 0.2312 0.0811 0.6287 0.110 Uiso 1 1 calc R U . . .
C1 C 0.7425(4) 0.0968(3) 0.6699(3) 0.067(3) Uani 1 1 d . . . . .
H1 H 0.7657 0.1019 0.6506 0.081 Uiso 1 1 calc R U . . .
C30 C 0.7113(3) 0.0510(3) 0.4819(3) 0.066(3) Uani 1 1 d . . . . .
H30 H 0.7180 0.0287 0.5018 0.079 Uiso 1 1 calc R U . . .
C2 C 0.7549(4) 0.0881(3) 0.7129(3) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.7848 0.0872 0.7217 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3777(4) 0.2451(3) 0.6444(3) 0.070(3) Uani 1 1 d . . . . .
H27 H 0.3755 0.2715 0.6602 0.084 Uiso 1 1 calc R U . . .
C32 C 0.7070(4) 0.0734(5) 0.4095(4) 0.098(4) Uani 1 1 d . . . . .
H32 H 0.7097 0.0678 0.3804 0.118 Uiso 1 1 calc R U . . .
C31 C 0.7168(3) 0.0410(4) 0.4385(4) 0.075(3) Uani 1 1 d . . . . .
H31 H 0.7270 0.0128 0.4299 0.090 Uiso 1 1 calc R U . . .
O7 O 0.7636(3) 0.4769(3) 0.4234(4) 0.145(5) Uani 1 1 d . . . . .
O8 O 0.7503(4) 0.4088(3) 0.4358(3) 0.109(3) Uani 1 1 d . . . . .
O12 O 0.5404(3) 0.9817(3) 0.5764(4) 0.150(5) Uani 1 1 d D . . . .
O16 O 0.8359(3) 0.0980(3) 0.5856(3) 0.118(3) Uani 1 1 d . . . . .
O9 O 0.5000 0.2500 0.5302(6) 0.52(4) Uani 1 2 d DS TU P . .
O17 O 0.4749(6) -0.0078(7) 0.7166(7) 0.262(9) Uani 1 1 d D U . . .
O20 O 0.7418(5) 0.2406(4) 0.6148(5) 0.168(5) Uani 1 1 d D . . . .
O13 O 0.3895(6) 0.1554(5) 0.3994(4) 0.192(6) Uani 1 1 d D U . . .
C37 C 0.5779(4) 1.0052(4) 0.5886(4) 0.094(4) Uani 1 1 d D . . . .
O18 O 0.8069(6) 0.1792(4) 0.5168(4) 0.186(6) Uani 1 1 d . . . . .
O19 O 0.5117(5) 0.1291(8) 0.6717(4) 0.187(6) Uani 1 1 d D U . . .
O14 O 0.6331(7) 0.2691(5) 0.4749(4) 0.183(6) Uani 1 1 d D U . . .
C39 C 0.4092(4) 0.1735(6) 0.3605(7) 0.144(6) Uani 1 1 d D U . . .
O10 O 0.5120(7) 0.2771(7) 0.5909(6) 0.278(8) Uani 1 1 d D U . . .
N16 N 0.4856(5) 0.2606(5) 0.5652(6) 0.179(7) Uani 1 1 d D U . . .
O11 O 0.4474(5) 0.2794(8) 0.5647(7) 0.325(11) Uani 1 1 d D U . . .
C41 C 0.7670(12) 0.2759(9) 0.5945(11) 0.268(14) Uani 1 1 d D U . . .
C43 C 0.5109(4) 0.0091(4) 0.6917(5) 0.102(4) Uani 1 1 d D . . . .
C42 C 0.5155(13) 0.1774(9) 0.6801(13) 0.280(18) Uani 1 1 d D . . . .
C44 C 0.5847(8) 0.2575(11) 0.4757(10) 0.244(14) Uani 1 1 d D U . . .
O15 O 0.3931(9) 0.1114(5) 0.7466(5) 0.270(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N15 O8 1.178(9) . ?
N15 O7 1.170(10) . ?
N15 O6 1.284(10) . ?
Dy1 O3 2.365(6) . ?
Dy1 O4 2.372(6) . ?
Dy1 O2 2.382(5) . ?
Dy1 O5 2.380(6) . ?
Dy1 O1 2.386(5) . ?
Dy1 N13 2.508(7) . ?
Dy1 N2 2.535(7) . ?
Dy1 N1 2.575(8) . ?
Dy1 N12 2.603(7) . ?
Fe1 N9 1.836(7) . ?
Fe1 N6 1.856(7) . ?
Fe1 N8 1.959(6) . ?
Fe1 N4 1.962(6) . ?
Fe1 N7 1.972(7) . ?
Fe1 N11 1.984(6) . ?
N7 C18 1.331(11) . ?
N7 C14 1.375(11) . ?
O1 C7 1.253(10) . ?
N13 C35 1.288(10) . ?
N13 N14 1.360(9) . ?
O2 C36 1.248(9) . ?
N1 C1 1.302(12) . ?
N1 C5 1.321(12) . ?
N9 C24 1.307(10) . ?
N9 N10 1.375(9) . ?
N2 C6 1.279(10) . ?
N2 N3 1.369(9) . ?
N4 C10 1.340(9) . ?
N4 C9 1.403(10) . ?
N11 C29 1.306(10) . ?
N11 C25 1.352(10) . ?
N12 C30 1.343(11) . ?
N12 C34 1.382(12) . ?
N6 C13 1.302(11) . ?
N6 N5 1.359(9) . ?
N10 C25 1.363(10) . ?
N8 C23 1.351(11) . ?
N8 C19 1.379(11) . ?
C29 C28 1.389(11) . ?
N5 C10 1.360(10) . ?
N3 C7 1.379(10) . ?
N14 C36 1.345(10) . ?
C9 C8 1.372(11) . ?
C10 C11 1.379(11) . ?
C35 C34 1.438(13) . ?
C7 C8 1.445(11) . ?
C24 C23 1.429(13) . ?
C8 C12 1.395(11) . ?
C34 C33 1.318(13) . ?
C22 C21 1.404(14) . ?
C22 C23 1.405(11) . ?
C11 C12 1.387(11) . ?
C36 C28 1.479(12) 6_554 ?
C5 C4 1.419(12) . ?
C5 C6 1.468(12) . ?
C20 C19 1.354(13) . ?
C20 C21 1.364(15) . ?
C28 C27 1.404(12) . ?
C28 C36 1.479(12) 6_554 ?
C13 C14 1.455(13) . ?
C25 C26 1.408(11) . ?
C26 C27 1.351(12) . ?
C15 C16 1.351(16) . ?
C15 C14 1.390(13) . ?
C16 C17 1.382(17) . ?
C33 C32 1.435(17) . ?
C3 C4 1.360(13) . ?
C3 C2 1.397(15) . ?
C18 C17 1.417(14) . ?
C1 C2 1.424(13) . ?
C30 C31 1.402(13) . ?
C32 C31 1.357(17) . ?
O12 C37 1.369(9) . ?
O9 N16 1.221(9) 6_554 ?
O9 N16 1.221(9) . ?
O17 C43 1.418(9) . ?
O20 C41 1.437(10) . ?
O13 C39 1.458(9) . ?
O19 C42 1.463(10) . ?
O14 C44 1.475(10) . ?
O10 N16 1.228(9) . ?
O10 N16 1.38(2) 6_554 ?
O10 O10 1.76(4) 6_554 ?
N16 N16 1.06(3) 6_554 ?
N16 O11 1.264(9) . ?
N16 O10 1.38(2) 6_554 ?

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
O8 N15 O7 126.4(9) . . ?
O8 N15 O6 115.6(8) . . ?
O7 N15 O6 116.6(8) . . ?
O3 Dy1 O4 70.8(2) . . ?
O3 Dy1 O2 73.3(2) . . ?
O4 Dy1 O2 139.4(2) . . ?
O3 Dy1 O5 143.1(2) . . ?
O4 Dy1 O5 72.3(2) . . ?
O2 Dy1 O5 139.4(2) . . ?
O3 Dy1 O1 138.9(2) . . ?
O4 Dy1 O1 139.74(19) . . ?
O2 Dy1 O1 80.79(19) . . ?
O5 Dy1 O1 74.8(2) . . ?
O3 Dy1 N13 72.8(2) . . ?
O4 Dy1 N13 120.8(2) . . ?
O2 Dy1 N13 63.66(19) . . ?
O5 Dy1 N13 130.5(2) . . ?
O1 Dy1 N13 67.2(2) . . ?
O3 Dy1 N2 130.1(2) . . ?
O4 Dy1 N2 125.7(2) . . ?
O2 Dy1 N2 67.66(18) . . ?
O5 Dy1 N2 72.4(2) . . ?
O1 Dy1 N2 62.56(19) . . ?
N13 Dy1 N2 113.4(2) . . ?
O3 Dy1 N1 81.6(2) . . ?
O4 Dy1 N1 76.4(2) . . ?
O2 Dy1 N1 80.1(2) . . ?
O5 Dy1 N1 87.9(2) . . ?
O1 Dy1 N1 125.0(2) . . ?
N13 Dy1 N1 140.1(2) . . ?
N2 Dy1 N1 62.4(2) . . ?
O3 Dy1 N12 92.5(2) . . ?
O4 Dy1 N12 74.1(2) . . ?
O2 Dy1 N12 126.2(2) . . ?
O5 Dy1 N12 79.5(2) . . ?
O1 Dy1 N12 77.6(2) . . ?
N13 Dy1 N12 62.6(2) . . ?
N2 Dy1 N12 135.7(2) . . ?
N1 Dy1 N12 150.2(3) . . ?
N9 Fe1 N6 179.8(3) . . ?
N9 Fe1 N8 79.7(3) . . ?
N6 Fe1 N8 100.5(3) . . ?
N9 Fe1 N4 99.5(3) . . ?
N6 Fe1 N4 80.5(3) . . ?
N8 Fe1 N4 89.6(2) . . ?
N9 Fe1 N7 99.2(3) . . ?
N6 Fe1 N7 80.9(3) . . ?
N8 Fe1 N7 93.2(2) . . ?
N4 Fe1 N7 161.4(3) . . ?
N9 Fe1 N11 81.6(3) . . ?
N6 Fe1 N11 98.2(3) . . ?
N8 Fe1 N11 161.3(3) . . ?
N4 Fe1 N11 93.7(3) . . ?
N7 Fe1 N11 89.6(3) . . ?
C18 N7 C14 119.6(8) . . ?
C18 N7 Fe1 127.9(6) . . ?
C14 N7 Fe1 112.5(5) . . ?
C7 O1 Dy1 125.7(5) . . ?
C35 N13 N14 118.4(7) . . ?
C35 N13 Dy1 124.0(6) . . ?
N14 N13 Dy1 116.9(5) . . ?
C36 O2 Dy1 122.7(5) . . ?
C1 N1 C5 117.8(9) . . ?
C1 N1 Dy1 123.6(7) . . ?
C5 N1 Dy1 118.3(6) . . ?
C24 N9 N10 119.9(7) . . ?
C24 N9 Fe1 122.1(6) . . ?
N10 N9 Fe1 117.9(5) . . ?
C6 N2 N3 117.7(7) . . ?
C6 N2 Dy1 124.8(6) . . ?
N3 N2 Dy1 117.1(5) . . ?
C10 N4 C9 118.1(6) . . ?
C10 N4 Fe1 113.5(5) . . ?
C9 N4 Fe1 128.3(5) . . ?
C29 N11 C25 119.9(7) . . ?
C29 N11 Fe1 128.7(5) . . ?
C25 N11 Fe1 111.2(5) . . ?
C30 N12 C34 117.4(8) . . ?
C30 N12 Dy1 123.9(7) . . ?
C34 N12 Dy1 118.7(6) . . ?
C13 N6 N5 121.2(8) . . ?
C13 N6 Fe1 121.2(6) . . ?
N5 N6 Fe1 117.5(5) . . ?
C25 N10 N9 112.4(7) . . ?
C23 N8 C19 118.8(7) . . ?
C23 N8 Fe1 113.8(5) . . ?
C19 N8 Fe1 127.4(6) . . ?
N11 C29 C28 122.4(8) . . ?
N6 N5 C10 113.3(7) . . ?
N2 N3 C7 115.1(7) . . ?
C36 N14 N13 115.1(7) . . ?
C8 C9 N4 120.7(7) . . ?
N4 C10 N5 115.2(7) . . ?
N4 C10 C11 123.8(7) . . ?
N5 C10 C11 121.0(7) . . ?
N13 C35 C34 118.6(8) . . ?
O1 C7 N3 118.3(7) . . ?
O1 C7 C8 121.5(7) . . ?
N3 C7 C8 120.1(8) . . ?
N9 C24 C23 110.5(8) . . ?
C9 C8 C12 119.2(7) . . ?
C9 C8 C7 121.7(8) . . ?
C12 C8 C7 119.0(7) . . ?
C33 C34 N12 122.3(10) . . ?
C33 C34 C35 122.2(10) . . ?
N12 C34 C35 115.6(8) . . ?
C21 C22 C23 116.3(10) . . ?
C10 C11 C12 117.6(7) . . ?
O2 C36 N14 121.5(7) . . ?
O2 C36 C28 119.8(7) . 6_554 ?
N14 C36 C28 118.7(7) . 6_554 ?
N1 C5 C4 121.8(9) . . ?
N1 C5 C6 119.7(8) . . ?
C4 C5 C6 118.0(9) . . ?
N8 C23 C22 122.5(9) . . ?
N8 C23 C24 113.8(7) . . ?
C22 C23 C24 123.7(9) . . ?
C19 C20 C21 120.3(10) . . ?
C29 C28 C27 118.7(8) . . ?
C29 C28 C36 123.0(8) . 6_554 ?
C27 C28 C36 118.2(7) . 6_554 ?
N6 C13 C14 111.3(9) . . ?
C11 C12 C8 120.6(7) . . ?
C20 C19 N8 121.2(10) . . ?
N11 C25 N10 116.9(7) . . ?
N11 C25 C26 120.3(8) . . ?
N10 C25 C26 122.8(8) . . ?
C20 C21 C22 121.0(9) . . ?
N2 C6 C5 114.0(8) . . ?
C27 C26 C25 120.1(8) . . ?
C16 C15 C14 119.5(11) . . ?
C15 C16 C17 118.6(11) . . ?
C34 C33 C32 120.5(12) . . ?
C4 C3 C2 119.2(10) . . ?
N7 C18 C17 119.0(10) . . ?
N7 C14 C15 121.8(9) . . ?
N7 C14 C13 113.9(8) . . ?
C15 C14 C13 124.2(10) . . ?
C3 C4 C5 119.8(10) . . ?
C16 C17 C18 121.3(11) . . ?
N1 C1 C2 125.6(10) . . ?
N12 C30 C31 123.1(10) . . ?
C3 C2 C1 115.5(10) . . ?
C26 C27 C28 118.5(8) . . ?
C31 C32 C33 118.1(11) . . ?
C32 C31 C30 118.6(11) . . ?
N16 O9 N16 51.6(14) 6_554 . ?
N16 O10 N16 47.6(11) . 6_554 ?
N16 O10 O10 51.5(12) . 6_554 ?
N16 O10 O10 44.1(12) 6_554 6_554 ?
N16 N16 O9 64.2(7) 6_554 . ?
N16 N16 O10 73.8(14) 6_554 . ?
O9 N16 O10 118.1(11) . . ?
N16 N16 O11 170(3) 6_554 . ?
O9 N16 O11 114.7(10) . . ?
O10 N16 O11 113.9(10) . . ?
N16 N16 O10 58.6(12) 6_554 6_554 ?
O9 N16 O10 107.5(13) . 6_554 ?
O10 N16 O10 84(2) . 6_554 ?
O11 N16 O10 114.2(19) . 6_554 ?

_refine_diff_density_max         2.746
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.212

_shelxl_version_number           2014-3




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 0.439 -0.005 0.007 5880 342 ' '
2 0.000 0.000 0.000 22 -1 ' '
3 0.500 0.000 0.500 22 -1 ' '
4 -0.010 0.093 0.131 25 5 ' '
5 0.490 0.093 0.369 25 7 ' '
6 1.000 0.250 0.125 63 4 ' '
7 0.500 0.250 0.375 63 4 ' '
8 0.157 0.240 0.119 25 6 ' '
9 0.657 0.240 0.381 25 4 ' '
10 0.750 0.250 0.250 22 -1 ' '
11 0.250 0.250 0.250 22 -1 ' '
12 0.843 0.260 0.119 25 7 ' '
13 0.343 0.260 0.381 25 5 ' '
14 0.010 0.407 0.131 25 4 ' '
15 0.510 0.407 0.369 24 6 ' '
16 0.500 0.500 0.500 22 -1 ' '
17 0.000 0.500 1.000 22 -1 ' '
18 0.490 0.593 0.631 25 5 ' '
19 -0.010 0.593 0.869 25 7 ' '
20 0.500 0.750 0.625 63 4 ' '
21 1.000 0.750 0.875 63 4 ' '
22 0.657 0.740 0.619 25 6 ' '
23 0.157 0.740 0.881 25 4 ' '
24 0.250 0.750 0.750 22 -1 ' '
25 0.750 0.750 0.750 22 -1 ' '
26 0.343 0.760 0.619 25 7 ' '
27 0.843 0.760 0.881 25 5 ' '
28 0.510 0.907 0.631 25 4 ' '
29 0.010 0.907 0.869 24 6 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1996526'
loop_
_audit_author_name
_audit_author_address
'Yu Zhang'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H63 Dy2 F3 Fe2 N36 O39 S'
_chemical_formula_weight         2678.42

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   26.2358(17)
_cell_length_b                   20.6458(13)
_cell_length_c                   20.7394(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.588(2)
_cell_angle_gamma                90
_cell_volume                     11180.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9624
_cell_measurement_theta_min      2.2745
_cell_measurement_theta_max      24.567

_exptl_crystal_description       CLUB
_exptl_crystal_colour            BLOCK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             5336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   (sadabs;bruker,2000)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111956
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         25.070
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             19732
_reflns_number_gt                16805
_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 APEX2'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0909P)²+402.8604P] 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     SHELXL
_refine_ls_extinction_coef       0.00327(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         19732
_refine_ls_number_parameters     1470
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.1051
_refine_ls_wR_factor_ref         0.2780
_refine_ls_wR_factor_gt          0.2732
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001

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
C78 C 0.3230(4) 0.3897(7) 0.2788(7) 0.119(5) Uani 1 1 d D U . . .
C1 C 0.2861(4) 0.6244(5) 1.1644(5) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.2624 0.6540 1.1432 0.050 Uiso 1 1 calc R U . . .
C2 C 0.3096(4) 0.6412(6) 1.2244(5) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.3025 0.6817 1.2433 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3439(4) 0.5981(6) 1.2570(5) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.3607 0.6085 1.2984 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3524(4) 0.5406(6) 1.2276(5) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.3746 0.5094 1.2490 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3285(4) 0.5279(5) 1.1665(4) 0.034(2) Uani 1 1 d . . . . .
C6 C 0.3396(3) 0.4686(5) 1.1314(4) 0.032(2) Uani 1 1 d . . . . .
H6 H 0.3601 0.4350 1.1516 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3319(3) 0.3620(4) 0.9303(4) 0.0258(19) Uani 1 1 d . . . . .
C9 C 0.3055(4) 0.3564(5) 0.8690(4) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.2764 0.3828 0.8571 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3220(4) 0.3127(5) 0.8259(4) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.3040 0.3070 0.7843 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3665(3) 0.2761(5) 0.8451(4) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.3742(3) 0.3246(4) 0.9461(4) 0.0240(19) Uani 1 1 d . . . . .
H12 H 0.3920 0.3295 0.9880 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4548(4) 0.1602(5) 0.8020(5) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.4449 0.1473 0.7587 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4979(4) 0.1346(5) 0.8407(5) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.5300(4) 0.0858(6) 0.8227(6) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.5253 0.0681 0.7802 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5685(4) 0.0630(6) 0.8661(6) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.5905 0.0295 0.8540 0.064 Uiso 1 1 calc R U . . .
C17 C 0.5754(4) 0.0893(5) 0.9285(6) 0.046(3) Uani 1 1 d . . . . .
H17 H 0.6020 0.0745 0.9593 0.055 Uiso 1 1 calc R U . . .
C18 C 0.5426(3) 0.1368(5) 0.9435(5) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.5467 0.1545 0.9860 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5053(4) 0.3251(5) 0.8414(6) 0.050(3) Uani 1 1 d . . . . .
H19 H 0.4907 0.3055 0.8024 0.060 Uiso 1 1 calc R U . . .
C20 C 0.5350(5) 0.3806(6) 0.8387(7) 0.062(3) Uani 1 1 d . . . . .
H20 H 0.5418 0.3969 0.7975 0.075 Uiso 1 1 calc R U . . .
C21 C 0.5543(5) 0.4115(6) 0.8916(8) 0.072(4) Uani 1 1 d . . . . .
H21 H 0.5725 0.4510 0.8885 0.086 Uiso 1 1 calc R U . . .
C22 C 0.5474(5) 0.3855(6) 0.9504(7) 0.062(4) Uani 1 1 d . . . . .
H22 H 0.5626 0.4049 0.9891 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5175(4) 0.3292(5) 0.9527(6) 0.042(3) Uani 1 1 d . . . . .
C24 C 0.5057(4) 0.2982(5) 1.0117(5) 0.040(3) Uani 1 1 d . . . . .
H24 H 0.5185 0.3127 1.0537 0.048 Uiso 1 1 calc R U . . .
C25 C 0.4266(3) 0.1644(4) 1.0293(4) 0.027(2) Uani 1 1 d . . . . .
C26 C 0.4057(4) 0.1236(5) 1.0726(4) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.4143 0.1283 1.1180 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3724(4) 0.0758(5) 1.0487(5) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.3582 0.0460 1.0770 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3597(3) 0.0725(4) 0.9798(4) 0.027(2) Uani 1 1 d . . . . .
C29 C 0.3822(3) 0.1145(4) 0.9407(4) 0.0223(18) Uani 1 1 d . . . . .
H29 H 0.3747 0.1109 0.8951 0.027 Uiso 1 1 calc R U . . .
C30 C 0.3240(3) 0.0198(4) 0.9536(5) 0.028(2) Uani 1 1 d . . . . .
C31 C 0.2424(3) -0.0244(5) 0.8216(4) 0.033(2) Uani 1 1 d . . . . .
H31 H 0.2459 0.0101 0.7919 0.040 Uiso 1 1 calc R U . . .
C32 C 0.2080(4) -0.0786(5) 0.8058(5) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.1810(4) -0.0841(6) 0.7453(5) 0.045(3) Uani 1 1 d . . . . .
H33 H 0.1836 -0.0512 0.7138 0.054 Uiso 1 1 calc R U . . .
C34 C 0.1507(5) -0.1371(7) 0.7308(6) 0.062(4) Uani 1 1 d . . . . .
H34 H 0.1316 -0.1409 0.6896 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1481(5) -0.1850(6) 0.7769(7) 0.060(3) Uani 1 1 d . . . . .
H35 H 0.1294 -0.2238 0.7675 0.072 Uiso 1 1 calc R U . . .
C36 C 0.1737(4) -0.1743(5) 0.8367(6) 0.047(3) Uani 1 1 d . . . . .
H36 H 0.1693 -0.2053 0.8695 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3311(4) -0.1996(5) 1.0719(6) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.3362 -0.2213 1.0326 0.057 Uiso 1 1 calc R U . . .
C38 C 0.3559(5) -0.2223(6) 1.1288(7) 0.062(4) Uani 1 1 d . . . . .
H38 H 0.3758 -0.2607 1.1289 0.074 Uiso 1 1 calc R U . . .
C39 C 0.3519(5) -0.1889(6) 1.1857(7) 0.063(4) Uani 1 1 d . . . . .
H39 H 0.3701 -0.2031 1.2250 0.075 Uiso 1 1 calc R U . . .
C40 C 0.3212(4) -0.1348(6) 1.1846(6) 0.055(3) Uani 1 1 d . . . . .
H40 H 0.3180 -0.1107 1.2231 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2948(3) -0.1161(5) 1.1260(5) 0.036(2) Uani 1 1 d . . . . .
C42 C 0.2599(4) -0.0616(6) 1.1222(5) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.2559 -0.0353 1.1590 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1793(3) 0.0118(4) 1.0022(4) 0.0235(19) Uani 1 1 d . . . . .
C44 C 0.1424(3) 0.0658(4) 0.9924(4) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.1265(3) 0.0828(4) 0.9263(4) 0.028(2) Uani 1 1 d . . . . .
H45 H 0.1389 0.0600 0.8912 0.033 Uiso 1 1 calc R U . . .
C46 C 0.0930(3) 0.1328(5) 0.9160(4) 0.031(2) Uani 1 1 d . . . . .
H46 H 0.0817 0.1458 0.8730 0.038 Uiso 1 1 calc R U . . .
C47 C 0.0754(3) 0.1647(4) 0.9676(4) 0.0233(19) Uani 1 1 d . . . . .
C48 C 0.1233(3) 0.1007(4) 1.0419(4) 0.0229(19) Uani 1 1 d . . . . .
H48 H 0.1339 0.0894 1.0855 0.027 Uiso 1 1 calc R U . . .
C49 C -0.0063(3) 0.2873(4) 1.0153(5) 0.034(2) Uani 1 1 d . . . . .
H49 H -0.0234 0.3065 0.9775 0.041 Uiso 1 1 calc R U . . .
C50 C -0.0145(4) 0.3066(5) 1.0803(5) 0.039(2) Uani 1 1 d . . . . .
C51 C -0.0487(5) 0.3532(6) 1.0950(6) 0.063(4) Uani 1 1 d . . . . .
H51 H -0.0696 0.3752 1.0619 0.076 Uiso 1 1 calc R U . . .
C52 C -0.0518(5) 0.3672(7) 1.1599(7) 0.076(4) Uani 1 1 d . . . . .
H52 H -0.0758 0.3982 1.1719 0.092 Uiso 1 1 calc R U . . .
C53 C -0.0208(5) 0.3369(7) 1.2061(6) 0.067(4) Uani 1 1 d . . . . .
H53 H -0.0218 0.3480 1.2504 0.081 Uiso 1 1 calc R U . . .
C54 C 0.0124(4) 0.2898(5) 1.1886(5) 0.045(3) Uani 1 1 d . . . . .
H54 H 0.0331 0.2676 1.2216 0.055 Uiso 1 1 calc R U . . .
C55 C -0.0389(3) 0.1296(5) 1.0775(5) 0.034(2) Uani 1 1 d . . . . .
H55 H -0.0477 0.1522 1.0380 0.041 Uiso 1 1 calc R U . . .
C56 C -0.0732(4) 0.0867(6) 1.0984(5) 0.046(3) Uani 1 1 d . . . . .
H56 H -0.1050 0.0791 1.0733 0.056 Uiso 1 1 calc R U . . .
C57 C -0.0616(4) 0.0542(6) 1.1564(6) 0.051(3) Uani 1 1 d . . . . .
H57 H -0.0855 0.0252 1.1723 0.061 Uiso 1 1 calc R U . . .
C58 C -0.0147(4) 0.0647(5) 1.1907(6) 0.047(3) Uani 1 1 d . . . . .
H58 H -0.0054 0.0424 1.2302 0.056 Uiso 1 1 calc R U . . .
C59 C 0.0191(4) 0.1089(4) 1.1663(5) 0.033(2) Uani 1 1 d . . . . .
C60 C 0.0685(4) 0.1265(5) 1.1985(5) 0.038(2) Uani 1 1 d . . . . .
H60 H 0.0829 0.1070 1.2375 0.045 Uiso 1 1 calc R U . . .
C61 C 0.1538(4) 0.2445(4) 1.1525(4) 0.031(2) Uani 1 1 d . . . . .
C62 C 0.1996(4) 0.2759(5) 1.1679(5) 0.045(3) Uani 1 1 d . . . . .
H62 H 0.2226 0.2621 1.2035 0.054 Uiso 1 1 calc R U . . .
C63 C 0.2111(4) 0.3276(5) 1.1307(6) 0.045(3) Uani 1 1 d . . . . .
H63 H 0.2425 0.3500 1.1404 0.054 Uiso 1 1 calc R U . . .
C64 C 0.1770(4) 0.3478(4) 1.0783(5) 0.035(2) Uani 1 1 d . . . . .
C65 C 0.1330(3) 0.3130(4) 1.0641(4) 0.0249(19) Uani 1 1 d . . . . .
H65 H 0.1105 0.3253 1.0274 0.030 Uiso 1 1 calc R U . . .
C66 C 0.1899(3) 0.4051(4) 1.0435(5) 0.033(2) Uani 1 1 d . . . . .
C67 C 0.1746(4) 0.4763(5) 0.8920(5) 0.042(3) Uani 1 1 d . . . . .
H67 H 0.1555 0.4445 0.8668 0.051 Uiso 1 1 calc R U . . .
C68 C 0.1933(4) 0.5352(5) 0.8614(4) 0.036(2) Uani 1 1 d . . . . .
C69 C 0.1774(4) 0.5499(5) 0.7994(5) 0.043(3) Uani 1 1 d . . . . .
H69 H 0.1548 0.5214 0.7746 0.052 Uiso 1 1 calc R U . . .
C70 C 0.1935(5) 0.6055(7) 0.7718(5) 0.057(3) Uani 1 1 d . . . . .
H70 H 0.1816 0.6167 0.7285 0.069 Uiso 1 1 calc R U . . .
C71 C 0.2276(5) 0.6451(6) 0.8088(5) 0.050(3) Uani 1 1 d . . . . .
H71 H 0.2400 0.6839 0.7913 0.060 Uiso 1 1 calc R U . . .
C72 C 0.2431(4) 0.6266(5) 0.8716(4) 0.036(2) Uani 1 1 d . . . . .
H72 H 0.2662 0.6540 0.8970 0.044 Uiso 1 1 calc R U . . .
C74 C 0.0623(5) 0.9275(7) 0.1224(6) 0.062(4) Uani 1 1 d . . . . .
C7 C 0.3145(3) 0.4130(4) 0.9744(4) 0.028(2) Uani 1 1 d . . . . .
C73 C 0.1797(5) -0.2377(6) 1.0069(7) 0.065(4) Uani 1 1 d . . . . .
H73A H 0.1431 -0.2478 1.0001 0.097 Uiso 1 1 calc R U . . .
H73B H 0.1933 -0.2516 1.0504 0.097 Uiso 1 1 calc R U . . .
H73C H 0.1978 -0.2605 0.9745 0.097 Uiso 1 1 calc R U . . .
Dy1 Dy 0.25054(2) 0.53916(2) 1.01849(2) 0.02621(10) Uani 1 1 d . . . . .
Dy2 Dy 0.25292(2) -0.10493(2) 0.96393(2) 0.02794(10) Uani 1 1 d . . . . .
F1 F 0.0152(3) 0.9159(5) 0.1358(5) 0.093(3) Uani 1 1 d . . . . .
F2 F 0.0610(5) 0.9580(5) 0.0670(6) 0.132(5) Uani 1 1 d . . . . .
F3 F 0.0847(4) 0.9662(5) 0.1654(5) 0.100(3) Uani 1 1 d . . . . .
Fe1 Fe 0.05850(4) 0.20671(6) 1.09166(5) 0.0222(3) Uani 1 1 d . . . . .
Fe2 Fe 0.45234(4) 0.22553(6) 0.91682(6) 0.0248(3) Uani 1 1 d . . . . .
N1 N 0.2275(3) 0.5723(4) 0.8986(4) 0.0309(18) Uani 1 1 d . . . . .
N2 N 0.1848(3) 0.4691(3) 0.9531(4) 0.0300(18) Uani 1 1 d . . . . .
N3 N 0.1701(3) 0.4133(4) 0.9800(4) 0.041(2) Uani 1 1 d . . . . .
H3A H 0.1499 0.3848 0.9589 0.050 Uiso 1 1 calc R U . . .
N4 N 0.1199(3) 0.2617(3) 1.0997(3) 0.0257(17) Uani 1 1 d . . . . .
N5 N 0.1375(3) 0.1953(4) 1.1895(4) 0.0311(18) Uani 1 1 d . . . . .
H5 H 0.1561 0.1806 1.2241 0.037 Uiso 1 1 calc R U . . .
N6 N 0.0906(3) 0.1709(3) 1.1692(3) 0.0290(17) Uani 1 1 d . . . . .
N7 N 0.0061(3) 0.1410(3) 1.1100(3) 0.0277(17) Uani 1 1 d . . . . .
N8 N 0.0163(3) 0.2746(4) 1.1276(4) 0.0334(19) Uani 1 1 d . . . . .
N9 N 0.0265(3) 0.2414(3) 1.0140(3) 0.0262(17) Uani 1 1 d . . . . .
N10 N 0.0422(3) 0.2157(4) 0.9585(3) 0.0308(18) Uani 1 1 d . . . . .
H10A H 0.0317 0.2309 0.9198 0.037 Uiso 1 1 calc R U . . .
N11 N 0.0904(3) 0.1496(3) 1.0303(3) 0.0263(17) Uani 1 1 d . . . . .
N12 N 0.2021(3) 0.0023(4) 1.0619(4) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.1967 0.0274 1.0949 0.042 Uiso 1 1 calc R U . . .
N13 N 0.2348(3) -0.0502(3) 1.0677(4) 0.0286(17) Uani 1 1 d . . . . .
N14 N 0.2998(3) -0.1478(4) 1.0698(5) 0.040(2) Uani 1 1 d . . . . .
N15 N 0.2046(3) -0.1236(4) 0.8531(4) 0.0315(19) Uani 1 1 d . . . . .
N16 N 0.2678(3) -0.0257(3) 0.8774(4) 0.0287(17) Uani 1 1 d . . . . .
N17 N 0.3020(3) 0.0240(4) 0.8939(4) 0.0327(19) Uani 1 1 d . . . . .
H17A H 0.3084 0.0553 0.8671 0.039 Uiso 1 1 calc R U . . .
N18 N 0.4146(3) 0.1609(3) 0.9644(3) 0.0254(16) Uani 1 1 d . . . . .
N19 N 0.4589(3) 0.2129(4) 1.0514(4) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.4678 0.2205 1.0927 0.043 Uiso 1 1 calc R U . . .
N20 N 0.4762(3) 0.2489(3) 1.0017(4) 0.0295(18) Uani 1 1 d . . . . .
N21 N 0.4970(3) 0.2993(4) 0.8981(4) 0.039(2) Uani 1 1 d . . . . .
N22 N 0.5050(3) 0.1602(4) 0.9015(4) 0.0344(19) Uani 1 1 d . . . . .
N23 N 0.4306(3) 0.2030(4) 0.8330(4) 0.0303(18) Uani 1 1 d . . . . .
N24 N 0.3870(3) 0.2348(4) 0.8056(4) 0.036(2) Uani 1 1 d . . . . .
H24A H 0.3740 0.2281 0.7655 0.044 Uiso 1 1 calc R U . . .
N25 N 0.3921(3) 0.2814(3) 0.9056(3) 0.0259(17) Uani 1 1 d . . . . .
N26 N 0.3330(3) 0.4116(3) 1.0377(3) 0.0274(17) Uani 1 1 d . . . . .
H26A H 0.3515 0.3794 1.0549 0.033 Uiso 1 1 calc R U . . .
N27 N 0.3205(3) 0.4641(4) 1.0725(4) 0.0295(18) Uani 1 1 d . . . . .
N28 N 0.2947(3) 0.5694(4) 1.1345(4) 0.036(2) Uani 1 1 d . . . . .
N29 N 0.3247(3) 0.6378(4) 1.0007(4) 0.0344(19) Uani 1 1 d . . . . .
N30 N 0.1578(3) 0.6075(4) 1.0494(4) 0.037(2) Uani 1 1 d . . . . .
N31 N 0.3075(4) -0.2004(4) 0.8994(4) 0.049(2) Uani 1 1 d . . . . .
N33 N 0.4728(3) 0.0849(5) 0.6361(3) 0.112(6) Uani 1 1 d D . . . .
N34 N 0.2169(3) 0.4222(3) 0.7257(3) 0.085(4) Uani 1 1 d D . . . .
N32 N 0.1526(4) 0.2803(4) 0.8595(3) 0.258(9) Uani 1 1 d D . . . .
O1 O 0.1880(2) -0.0254(3) 0.9571(3) 0.0273(14) Uani 1 1 d . . . . .
O2 O 0.3137(2) -0.0252(3) 0.9907(3) 0.0340(16) Uani 1 1 d . . . . .
O3 O 0.2859(2) 0.4573(3) 0.9523(3) 0.0323(15) Uani 1 1 d . . . . .
O4 O 0.2177(2) 0.4485(3) 1.0717(3) 0.0334(16) Uani 1 1 d . . . . .
O5 O 0.2690(3) -0.2174(3) 0.9286(4) 0.0438(18) Uani 1 1 d . . . . .
O6 O 0.3262(3) -0.1451(3) 0.9113(4) 0.051(2) Uani 1 1 d . . . . .
O7 O 0.3233(4) -0.2393(4) 0.8598(4) 0.071(3) Uani 1 1 d . . . . .
O8 O 0.1870(2) -0.1681(3) 1.0005(3) 0.0385(17) Uani 1 1 d . . . . .
O9 O 0.3329(2) 0.5782(3) 0.9925(3) 0.0320(15) Uani 1 1 d . . . . .
O10 O 0.2802(3) 0.6525(3) 1.0178(3) 0.0369(16) Uani 1 1 d . . . . .
O11 O 0.3557(3) 0.6789(3) 0.9902(4) 0.053(2) Uani 1 1 d . . . . .
O12 O 0.1700(3) 0.6060(4) 0.9941(3) 0.049(2) Uani 1 1 d . . . . .
O13 O 0.1892(3) 0.5797(4) 1.0910(4) 0.053(2) Uani 1 1 d . . . . .
O14 O 0.1191(3) 0.6349(4) 1.0648(4) 0.052(2) Uani 1 1 d . . . . .
O25 O 0.2586(3) 0.4505(5) 0.7395(6) 0.113(4) Uani 1 1 d D . . . .
O26 O 0.2063(3) 0.3778(4) 0.7630(4) 0.111(4) Uani 1 1 d D . . . .
O24 O 0.1852(3) 0.4419(4) 0.6816(3) 0.055(2) Uani 1 1 d D . . . .
O23 O 0.4572(5) 0.0535(5) 0.6819(4) 0.116(5) Uani 1 1 d D . . . .
O35 O 0.0712(3) 0.8132(4) 0.0697(4) 0.062(2) Uani 1 1 d . . . . .
O34 O 0.0977(4) 0.8255(5) 0.1832(4) 0.076(3) Uani 1 1 d . . . . .
O33 O 0.1500(3) 0.8718(6) 0.1083(5) 0.083(3) Uani 1 1 d . . . . .
O20 O 0.1550(7) 0.2918(6) 0.9193(3) 0.147(7) Uani 1 1 d D . . . .
O36 O 0.5071(4) 0.1994(8) 0.1761(5) 0.216(9) Uani 1 1 d D . . . .
O22 O 0.4473(5) 0.0866(11) 0.5818(4) 0.224(9) Uani 1 1 d D . . . .
O18 O 0.1223(3) 0.3212(5) 0.8333(6) 0.5519(15) Uani 1 1 d D U . . .
O19 O 0.1738(7) 0.2384(6) 0.8279(8) 0.600(14) Uani 1 1 d D U . . .
S1 S 0.09830(11) 0.85159(17) 0.11975(14) 0.0540(8) Uani 1 1 d . . . . .
O21 O 0.5144(4) 0.1140(7) 0.6473(10) 0.265(9) Uani 1 1 d D . . . .
O28 O 0.3454(4) 0.2805(4) 0.0821(2) 0.118(5) Uani 1 1 d D . . . .
O32 O 0.0153(3) 0.4722(4) 0.9231(4) 0.740(14) Uani 1 1 d D U . . .
O40 O 0.5493(9) 0.0418(11) 0.1090(12) 0.195(8) Uani 1 1 d . U . . .
N35 N 0.3586(4) 0.2704(4) 0.1409(3) 0.181(6) Uani 1 1 d D U . . .
O39 O 1.0136(3) 0.2693(5) 0.8425(5) 0.116(4) Uani 1 1 d D . . . .
O30 O 0.0558(4) 0.4577(5) 0.8376(3) 0.1466(14) Uani 1 1 d D U . . .
O38 O 0.6309(3) 0.9506(7) 0.7835(8) 0.195(6) Uani 1 1 d D . . . .
O29 O 0.3407(4) 0.2222(3) 0.1684(4) 0.257(10) Uani 1 1 d D U . . .
O31 O 0.0605(4) 0.3851(3) 0.9138(5) 0.37(2) Uani 1 1 d D . . . .
C80 C 0.5837(4) 0.9220(9) 0.7545(9) 0.231(14) Uani 1 1 d D . . . .
N36 N 0.0423(3) 0.4370(3) 0.8902(3) 0.165(6) Uani 1 1 d D U . . .
O27 O 0.3898(3) 0.3079(4) 0.1718(4) 0.310(11) Uani 1 1 d D U . . .
O37 O 0.2776(4) 0.3662(9) 0.3054(8) 0.2181(15) Uani 1 1 d D U . . .
O41 O 0.8769(11) 0.9206(11) 0.2426(10) 0.245(11) Uani 1 1 d . . . . .
O43 O 0.2519(14) 0.1549(15) 0.0918(4) 0.3190(15) Uani 1 1 d D U . . .
C79 C 0.249(3) 0.168(2) 0.0226(4) 0.428(14) Uani 1 1 d D U . . .
C75 C 0.5550(4) 0.2261(7) 0.2044(10) 0.191(10) Uani 1 1 d D . . . .
C77 C 0.9703(4) 0.3119(6) 0.8284(9) 0.104(6) Uani 1 1 d D . . . .
C81 C 0.5345(7) 0.0639(9) 0.1765(8) 0.091(5) 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
C78 O37 1.445(9) . ?
C1 N28 1.322(13) . ?
C1 C2 1.378(14) . ?
C2 C3 1.392(16) . ?
C3 C4 1.363(16) . ?
C4 C5 1.383(13) . ?
C5 N28 1.358(12) . ?
C5 C6 1.470(14) . ?
C6 N27 1.278(11) . ?
C8 C12 1.367(11) . ?
C8 C9 1.392(12) . ?
C8 C7 1.494(12) . ?
C9 C10 1.369(13) . ?
C10 C11 1.415(13) . ?
C11 N24 1.332(12) . ?
C11 N25 1.368(10) . ?
C12 N25 1.340(10) . ?
C13 N23 1.294(13) . ?
C13 C14 1.422(14) . ?
C14 N22 1.364(13) . ?
C14 C15 1.388(15) . ?
C15 C16 1.370(16) . ?
C16 C17 1.398(17) . ?
C17 C18 1.360(14) . ?
C18 N22 1.340(12) . ?
C19 N21 1.327(15) . ?
C19 C20 1.391(16) . ?
C20 C21 1.33(2) . ?
C21 C22 1.36(2) . ?
C22 C23 1.405(15) . ?
C23 N21 1.354(14) . ?
C23 C24 1.440(16) . ?
C24 N20 1.284(12) . ?
C25 N18 1.355(11) . ?
C25 N19 1.362(11) . ?
C25 C26 1.383(13) . ?
C26 C27 1.379(14) . ?
C27 C28 1.438(13) . ?
C28 C29 1.361(12) . ?
C28 C30 1.503(12) . ?
C29 N18 1.341(10) . ?
C30 O2 1.252(11) . ?
C30 N17 1.319(12) . ?
C31 N16 1.279(11) . ?
C31 C32 1.454(14) . ?
C32 N15 1.360(13) . ?
C32 C33 1.385(14) . ?
C33 C34 1.369(17) . ?
C34 C35 1.381(19) . ?
C35 C36 1.370(17) . ?
C36 N15 1.347(13) . ?
C37 N14 1.346(12) . ?
C37 C38 1.372(17) . ?
C38 C39 1.379(19) . ?
C39 C40 1.377(17) . ?
C40 C41 1.394(15) . ?
C41 N14 1.354(13) . ?
C41 C42 1.447(15) . ?
C42 N13 1.273(12) . ?
C43 O1 1.250(10) . ?
C43 N12 1.337(11) . ?
C43 C44 1.475(11) . ?
C44 C48 1.388(12) . ?
C44 C45 1.437(12) . ?
C45 C46 1.360(13) . ?
C46 C47 1.374(12) . ?
C47 N11 1.357(10) . ?
C47 N10 1.370(11) . ?
C48 N11 1.336(10) . ?
C49 N9 1.284(11) . ?
C49 C50 1.442(14) . ?
C50 C51 1.371(15) . ?
C50 N8 1.378(12) . ?
C51 C52 1.386(19) . ?
C52 C53 1.348(19) . ?
C53 C54 1.376(17) . ?
C54 N8 1.317(13) . ?
C55 N7 1.324(11) . ?
C55 C56 1.363(15) . ?
C56 C57 1.386(16) . ?
C57 C58 1.376(15) . ?
C58 C59 1.401(14) . ?
C59 N7 1.356(12) . ?
C59 C60 1.446(14) . ?
C60 N6 1.269(12) . ?
C61 N5 1.366(11) . ?
C61 C62 1.376(14) . ?
C61 N4 1.387(11) . ?
C62 C63 1.369(15) . ?
C63 C64 1.402(14) . ?
C64 C65 1.368(13) . ?
C64 C66 1.443(13) . ?
C65 N4 1.354(11) . ?
C66 O4 1.262(11) . ?
C66 N3 1.380(13) . ?
C67 N2 1.279(13) . ?
C67 C68 1.477(14) . ?
C68 C69 1.347(14) . ?
C68 N1 1.363(12) . ?
C69 C70 1.367(17) . ?
C70 C71 1.388(17) . ?
C71 C72 1.380(14) . ?
C72 N1 1.335(12) . ?
C74 F3 1.296(15) . ?
C74 F2 1.307(17) . ?
C74 F1 1.316(16) . ?
C74 S1 1.832(15) . ?
C7 O3 1.241(10) . ?
C7 N26 1.356(11) . ?
C73 O8 1.458(13) . ?
Dy1 O4 2.376(6) . ?
Dy1 O9 2.415(6) . ?
Dy1 O3 2.418(6) . ?
Dy1 O13 2.455(7) . ?
Dy1 O10 2.465(6) . ?
Dy1 O12 2.534(7) . ?
Dy1 N2 2.540(7) . ?
Dy1 N27 2.574(7) . ?
Dy1 N1 2.592(7) . ?
Dy1 N28 2.642(8) . ?
Dy2 O2 2.321(6) . ?
Dy2 O8 2.349(6) . ?
Dy2 O1 2.360(6) . ?
Dy2 O6 2.446(7) . ?
Dy2 O5 2.484(7) . ?
Dy2 N16 2.487(7) . ?
Dy2 N13 2.517(8) . ?
Dy2 N15 2.544(8) . ?
Dy2 N14 2.569(9) . ?
Fe1 N9 1.883(7) . ?
Fe1 N6 1.892(7) . ?
Fe1 N4 1.965(7) . ?
Fe1 N8 1.978(8) . ?
Fe1 N11 1.978(7) . ?
Fe1 N7 1.993(7) . ?
Fe2 N23 1.836(7) . ?
Fe2 N20 1.872(7) . ?
Fe2 N25 1.953(7) . ?
Fe2 N22 1.979(8) . ?
Fe2 N18 1.981(7) . ?
Fe2 N21 1.984(8) . ?
N2 N3 1.352(11) . ?
N5 N6 1.358(10) . ?
N9 N10 1.366(10) . ?
N12 N13 1.380(10) . ?
N16 N17 1.383(10) . ?
N19 N20 1.384(11) . ?
N23 N24 1.392(10) . ?
N26 N27 1.357(10) . ?
N29 O11 1.209(10) . ?
N29 O9 1.265(10) . ?
N29 O10 1.288(10) . ?
N30 O12 1.220(11) . ?
N30 O14 1.232(11) . ?
N30 O13 1.270(11) . ?
N31 O7 1.250(12) . ?
N31 O6 1.257(12) . ?
N31 O5 1.276(11) . ?
N33 O21 1.249(8) . ?
N33 O23 1.251(8) . ?
N33 O22 1.253(8) . ?
N34 O24 1.243(7) . ?
N34 O26 1.248(7) . ?
N34 O25 1.248(8) . ?
N32 O19 1.248(9) . ?
N32 O18 1.248(9) . ?
N32 O20 1.258(8) . ?
O35 S1 1.437(8) . ?
O34 S1 1.423(9) . ?
O33 S1 1.461(9) . ?
O36 C75 1.445(9) . ?
O28 N35 1.251(7) . ?
O32 N36 1.260(7) . ?
O40 C81 1.56(3) . ?
N35 O27 1.255(7) . ?
N35 O29 1.261(7) . ?
O39 C77 1.442(8) . ?
O30 N36 1.254(7) . ?
O38 C80 1.451(9) . ?
O31 N36 1.255(7) . ?
O43 C79 1.452(9) . ?

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
N28 C1 C2 123.9(10) . . ?
C1 C2 C3 119.3(11) . . ?
C4 C3 C2 117.7(10) . . ?
C3 C4 C5 119.7(10) . . ?
N28 C5 C4 123.0(9) . . ?
N28 C5 C6 115.8(8) . . ?
C4 C5 C6 121.2(9) . . ?
N27 C6 C5 117.2(8) . . ?
C12 C8 C9 119.5(8) . . ?
C12 C8 C7 122.8(7) . . ?
C9 C8 C7 117.6(8) . . ?
C10 C9 C8 119.4(8) . . ?
C9 C10 C11 118.2(8) . . ?
N24 C11 N25 115.1(8) . . ?
N24 C11 C10 122.7(8) . . ?
N25 C11 C10 122.2(8) . . ?
N25 C12 C8 123.4(7) . . ?
N23 C13 C14 112.0(9) . . ?
N22 C14 C15 119.8(9) . . ?
N22 C14 C13 114.1(9) . . ?
C15 C14 C13 126.0(10) . . ?
C16 C15 C14 120.1(11) . . ?
C15 C16 C17 119.7(10) . . ?
C18 C17 C16 117.7(10) . . ?
N22 C18 C17 123.6(10) . . ?
N21 C19 C20 120.4(12) . . ?
C21 C20 C19 122.2(13) . . ?
C20 C21 C22 118.5(11) . . ?
C21 C22 C23 118.7(13) . . ?
N21 C23 C22 121.7(11) . . ?
N21 C23 C24 114.1(8) . . ?
C22 C23 C24 124.3(11) . . ?
N20 C24 C23 113.0(9) . . ?
N18 C25 N19 116.8(8) . . ?
N18 C25 C26 123.0(8) . . ?
N19 C25 C26 120.2(8) . . ?
C27 C26 C25 118.7(8) . . ?
C26 C27 C28 117.9(9) . . ?
C29 C28 C27 119.4(8) . . ?
C29 C28 C30 122.5(8) . . ?
C27 C28 C30 117.9(8) . . ?
N18 C29 C28 122.2(8) . . ?
O2 C30 N17 121.6(8) . . ?
O2 C30 C28 118.7(8) . . ?
N17 C30 C28 119.5(8) . . ?
N16 C31 C32 116.3(9) . . ?
N15 C32 C33 122.2(9) . . ?
N15 C32 C31 116.6(8) . . ?
C33 C32 C31 121.2(10) . . ?
C34 C33 C32 120.1(11) . . ?
C33 C34 C35 119.0(11) . . ?
C36 C35 C34 117.4(11) . . ?
N15 C36 C35 125.7(11) . . ?
N14 C37 C38 122.3(12) . . ?
C37 C38 C39 119.7(11) . . ?
C40 C39 C38 119.0(12) . . ?
C39 C40 C41 118.6(12) . . ?
N14 C41 C40 122.3(10) . . ?
N14 C41 C42 116.4(8) . . ?
C40 C41 C42 121.3(10) . . ?
N13 C42 C41 117.5(9) . . ?
O1 C43 N12 120.3(7) . . ?
O1 C43 C44 121.8(7) . . ?
N12 C43 C44 117.9(8) . . ?
C48 C44 C45 119.0(7) . . ?
C48 C44 C43 124.7(8) . . ?
C45 C44 C43 116.2(8) . . ?
C46 C45 C44 117.4(8) . . ?
C45 C46 C47 120.1(8) . . ?
N11 C47 N10 115.4(7) . . ?
N11 C47 C46 123.4(8) . . ?
N10 C47 C46 121.2(7) . . ?
N11 C48 C44 122.3(8) . . ?
N9 C49 C50 112.6(8) . . ?
C51 C50 N8 122.0(10) . . ?
C51 C50 C49 124.2(10) . . ?
N8 C50 C49 113.8(8) . . ?
C50 C51 C52 117.5(12) . . ?
C53 C52 C51 120.4(12) . . ?
C52 C53 C54 119.6(12) . . ?
N8 C54 C53 122.0(11) . . ?
N7 C55 C56 122.6(9) . . ?
C55 C56 C57 119.6(10) . . ?
C58 C57 C56 118.9(10) . . ?
C57 C58 C59 118.7(10) . . ?
N7 C59 C58 121.0(9) . . ?
N7 C59 C60 114.4(8) . . ?
C58 C59 C60 124.6(9) . . ?
N6 C60 C59 113.1(8) . . ?
N5 C61 C62 122.2(8) . . ?
N5 C61 N4 115.0(8) . . ?
C62 C61 N4 122.7(8) . . ?
C63 C62 C61 118.2(9) . . ?
C62 C63 C64 120.7(9) . . ?
C65 C64 C63 118.2(9) . . ?
C65 C64 C66 123.9(8) . . ?
C63 C64 C66 117.9(9) . . ?
N4 C65 C64 123.1(8) . . ?
O4 C66 N3 120.1(8) . . ?
O4 C66 C64 120.3(9) . . ?
N3 C66 C64 119.5(8) . . ?
N2 C67 C68 118.3(9) . . ?
C69 C68 N1 122.6(9) . . ?
C69 C68 C67 120.7(10) . . ?
N1 C68 C67 116.7(8) . . ?
C68 C69 C70 120.7(10) . . ?
C69 C70 C71 118.2(10) . . ?
C72 C71 C70 118.3(11) . . ?
N1 C72 C71 123.7(10) . . ?
F3 C74 F2 106.2(12) . . ?
F3 C74 F1 109.7(12) . . ?
F2 C74 F1 109.2(12) . . ?
F3 C74 S1 110.3(9) . . ?
F2 C74 S1 110.9(10) . . ?
F1 C74 S1 110.4(10) . . ?
O3 C7 N26 121.2(8) . . ?
O3 C7 C8 120.2(8) . . ?
N26 C7 C8 118.4(7) . . ?
O4 Dy1 O9 137.7(2) . . ?
O4 Dy1 O3 83.7(2) . . ?
O9 Dy1 O3 72.9(2) . . ?
O4 Dy1 O13 72.2(3) . . ?
O9 Dy1 O13 132.6(2) . . ?
O3 Dy1 O13 153.7(3) . . ?
O4 Dy1 O10 151.5(2) . . ?
O9 Dy1 O10 52.6(2) . . ?
O3 Dy1 O10 121.4(2) . . ?
O13 Dy1 O10 84.6(3) . . ?
O4 Dy1 O12 100.9(2) . . ?
O9 Dy1 O12 121.4(2) . . ?
O3 Dy1 O12 128.8(2) . . ?
O13 Dy1 O12 49.7(2) . . ?
O10 Dy1 O12 74.9(2) . . ?
O4 Dy1 N2 62.7(2) . . ?
O9 Dy1 N2 130.3(2) . . ?
O3 Dy1 N2 65.0(2) . . ?
O13 Dy1 N2 94.0(3) . . ?
O10 Dy1 N2 137.4(2) . . ?
O12 Dy1 N2 72.2(2) . . ?
O4 Dy1 N27 66.4(2) . . ?
O9 Dy1 N27 71.5(2) . . ?
O3 Dy1 N27 61.9(2) . . ?
O13 Dy1 N27 114.9(2) . . ?
O10 Dy1 N27 111.2(2) . . ?
O12 Dy1 N27 163.9(2) . . ?
N2 Dy1 N27 107.9(2) . . ?
O4 Dy1 N1 126.3(2) . . ?
O9 Dy1 N1 80.1(2) . . ?
O3 Dy1 N1 73.0(2) . . ?
O13 Dy1 N1 113.1(2) . . ?
O10 Dy1 N1 77.8(2) . . ?
O12 Dy1 N1 63.4(2) . . ?
N2 Dy1 N1 63.6(2) . . ?
N27 Dy1 N1 131.7(2) . . ?
O4 Dy1 N28 84.8(2) . . ?
O9 Dy1 N28 78.6(2) . . ?
O3 Dy1 N28 121.6(2) . . ?
O13 Dy1 N28 67.5(2) . . ?
O10 Dy1 N28 70.8(2) . . ?
O12 Dy1 N28 109.7(2) . . ?
N2 Dy1 N28 146.7(2) . . ?
N27 Dy1 N28 61.0(2) . . ?
N1 Dy1 N28 148.4(2) . . ?
O2 Dy2 O8 145.7(2) . . ?
O2 Dy2 O1 89.8(2) . . ?
O8 Dy2 O1 81.7(2) . . ?
O2 Dy2 O6 78.2(2) . . ?
O8 Dy2 O6 126.2(2) . . ?
O1 Dy2 O6 143.4(2) . . ?
O2 Dy2 O5 127.0(2) . . ?
O8 Dy2 O5 74.2(2) . . ?
O1 Dy2 O5 140.8(2) . . ?
O6 Dy2 O5 52.3(2) . . ?
O2 Dy2 N16 63.5(2) . . ?
O8 Dy2 N16 140.3(2) . . ?
O1 Dy2 N16 70.3(2) . . ?
O6 Dy2 N16 73.5(2) . . ?
O5 Dy2 N16 111.1(2) . . ?
O2 Dy2 N13 70.1(2) . . ?
O8 Dy2 N13 76.6(2) . . ?
O1 Dy2 N13 62.9(2) . . ?
O6 Dy2 N13 139.1(2) . . ?
O5 Dy2 N13 136.4(2) . . ?
N16 Dy2 N13 112.2(2) . . ?
O2 Dy2 N15 126.4(2) . . ?
O8 Dy2 N15 83.7(2) . . ?
O1 Dy2 N15 76.0(2) . . ?
O6 Dy2 N15 83.6(3) . . ?
O5 Dy2 N15 71.1(2) . . ?
N16 Dy2 N15 63.1(2) . . ?
N13 Dy2 N15 136.2(2) . . ?
O2 Dy2 N14 77.3(2) . . ?
O8 Dy2 N14 80.7(2) . . ?
O1 Dy2 N14 125.0(2) . . ?
O6 Dy2 N14 86.2(3) . . ?
O5 Dy2 N14 81.3(2) . . ?
N16 Dy2 N14 138.4(2) . . ?
N13 Dy2 N14 62.5(2) . . ?
N15 Dy2 N14 151.1(2) . . ?
N9 Fe1 N6 179.3(3) . . ?
N9 Fe1 N4 98.4(3) . . ?
N6 Fe1 N4 82.0(3) . . ?
N9 Fe1 N8 80.4(3) . . ?
N6 Fe1 N8 100.1(3) . . ?
N4 Fe1 N8 92.5(3) . . ?
N9 Fe1 N11 81.8(3) . . ?
N6 Fe1 N11 97.6(3) . . ?
N4 Fe1 N11 90.3(3) . . ?
N8 Fe1 N11 162.2(3) . . ?
N9 Fe1 N7 99.4(3) . . ?
N6 Fe1 N7 80.2(3) . . ?
N4 Fe1 N7 162.1(3) . . ?
N8 Fe1 N7 89.3(3) . . ?
N11 Fe1 N7 93.4(3) . . ?
N23 Fe2 N20 178.5(3) . . ?
N23 Fe2 N25 82.2(3) . . ?
N20 Fe2 N25 98.7(3) . . ?
N23 Fe2 N22 80.4(3) . . ?
N20 Fe2 N22 98.8(3) . . ?
N25 Fe2 N22 162.5(3) . . ?
N23 Fe2 N18 100.2(3) . . ?
N20 Fe2 N18 81.0(3) . . ?
N25 Fe2 N18 91.1(3) . . ?
N22 Fe2 N18 90.6(3) . . ?
N23 Fe2 N21 98.3(3) . . ?
N20 Fe2 N21 80.6(3) . . ?
N25 Fe2 N21 90.6(3) . . ?
N22 Fe2 N21 93.3(3) . . ?
N18 Fe2 N21 161.5(3) . . ?
C72 N1 C68 116.5(8) . . ?
C72 N1 Dy1 124.9(6) . . ?
C68 N1 Dy1 118.3(6) . . ?
C67 N2 N3 117.8(8) . . ?
C67 N2 Dy1 121.9(7) . . ?
N3 N2 Dy1 118.1(5) . . ?
N2 N3 C66 113.7(8) . . ?
C65 N4 C61 117.1(7) . . ?
C65 N4 Fe1 130.9(6) . . ?
C61 N4 Fe1 112.1(6) . . ?
N6 N5 C61 115.1(7) . . ?
C60 N6 N5 124.2(8) . . ?
C60 N6 Fe1 120.1(7) . . ?
N5 N6 Fe1 115.7(5) . . ?
C55 N7 C59 119.2(8) . . ?
C55 N7 Fe1 128.5(6) . . ?
C59 N7 Fe1 112.1(6) . . ?
C54 N8 C50 118.4(8) . . ?
C54 N8 Fe1 129.0(7) . . ?
C50 N8 Fe1 112.5(6) . . ?
C49 N9 N10 124.1(7) . . ?
C49 N9 Fe1 120.5(6) . . ?
N10 N9 Fe1 115.4(5) . . ?
N9 N10 C47 114.9(7) . . ?
C48 N11 C47 117.9(7) . . ?
C48 N11 Fe1 129.9(6) . . ?
C47 N11 Fe1 112.3(5) . . ?
C43 N12 N13 114.5(7) . . ?
C42 N13 N12 119.1(8) . . ?
C42 N13 Dy2 123.5(7) . . ?
N12 N13 Dy2 116.5(5) . . ?
C37 N14 C41 117.9(9) . . ?
C37 N14 Dy2 122.7(8) . . ?
C41 N14 Dy2 119.3(6) . . ?
C36 N15 C32 115.5(8) . . ?
C36 N15 Dy2 125.4(7) . . ?
C32 N15 Dy2 119.1(6) . . ?
C31 N16 N17 118.4(8) . . ?
C31 N16 Dy2 124.3(6) . . ?
N17 N16 Dy2 116.9(5) . . ?
C30 N17 N16 113.5(7) . . ?
C29 N18 C25 118.7(7) . . ?
C29 N18 Fe2 128.9(6) . . ?
C25 N18 Fe2 112.3(6) . . ?
C25 N19 N20 112.5(7) . . ?
C24 N20 N19 122.8(8) . . ?
C24 N20 Fe2 119.9(7) . . ?
N19 N20 Fe2 117.3(5) . . ?
C19 N21 C23 118.2(9) . . ?
C19 N21 Fe2 129.2(7) . . ?
C23 N21 Fe2 112.3(7) . . ?
C18 N22 C14 119.2(8) . . ?
C18 N22 Fe2 128.5(7) . . ?
C14 N22 Fe2 112.2(6) . . ?
C13 N23 N24 122.9(8) . . ?
C13 N23 Fe2 121.4(7) . . ?
N24 N23 Fe2 115.7(6) . . ?
C11 N24 N23 114.6(7) . . ?
C12 N25 C11 117.2(7) . . ?
C12 N25 Fe2 130.3(5) . . ?
C11 N25 Fe2 112.4(6) . . ?
C7 N26 N27 114.6(7) . . ?
C6 N27 N26 118.3(7) . . ?
C6 N27 Dy1 124.6(6) . . ?
N26 N27 Dy1 116.6(5) . . ?
C1 N28 C5 116.4(8) . . ?
C1 N28 Dy1 123.3(7) . . ?
C5 N28 Dy1 120.3(6) . . ?
O11 N29 O9 122.1(8) . . ?
O11 N29 O10 121.9(8) . . ?
O9 N29 O10 115.8(7) . . ?
O12 N30 O14 123.5(8) . . ?
O12 N30 O13 114.7(8) . . ?
O14 N30 O13 121.8(8) . . ?
O7 N31 O6 124.3(9) . . ?
O7 N31 O5 117.6(9) . . ?
O6 N31 O5 118.0(8) . . ?
O21 N33 O23 117.0(12) . . ?
O21 N33 O22 122.3(13) . . ?
O23 N33 O22 120.7(11) . . ?
O24 N34 O26 121.5(7) . . ?
O24 N34 O25 121.6(8) . . ?
O26 N34 O25 116.4(8) . . ?
O19 N32 O18 122.5(11) . . ?
O19 N32 O20 131.8(13) . . ?
O18 N32 O20 105.7(11) . . ?
C43 O1 Dy2 124.5(5) . . ?
C30 O2 Dy2 124.3(6) . . ?
C7 O3 Dy1 123.9(6) . . ?
C66 O4 Dy1 124.3(6) . . ?
N31 O5 Dy2 92.7(6) . . ?
N31 O6 Dy2 94.9(6) . . ?
C73 O8 Dy2 133.2(6) . . ?
N29 O9 Dy1 97.3(5) . . ?
N29 O10 Dy1 94.3(5) . . ?
N30 O12 Dy1 96.6(5) . . ?
N30 O13 Dy1 99.0(5) . . ?
O34 S1 O35 114.2(6) . . ?
O34 S1 O33 110.6(6) . . ?
O35 S1 O33 116.3(6) . . ?
O34 S1 C74 104.1(6) . . ?
O35 S1 C74 105.8(6) . . ?
O33 S1 C74 104.5(6) . . ?
O28 N35 O27 120.0(7) . . ?
O28 N35 O29 119.4(7) . . ?
O27 N35 O29 120.6(7) . . ?
O30 N36 O31 120.1(8) . . ?
O30 N36 O32 119.7(7) . . ?
O31 N36 O32 119.6(7) . . ?

_refine_diff_density_max         8.862
_refine_diff_density_min         -3.989
_refine_diff_density_rms         0.295

_shelxl_version_number           2014-3



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 0.075 0.023 0.620 65 12 ' '
2 0.500 0.000 0.500 82 21 ' '
3 0.925 -0.023 0.380 65 12 ' '
4 0.253 0.214 0.496 10 4 ' '
5 0.784 0.236 0.822 19 8 ' '
6 0.784 0.264 0.322 19 8 ' '
7 0.253 0.286 -0.004 10 5 ' '
8 0.075 0.477 0.120 65 11 ' '
9 0.500 0.500 1.000 82 21 ' '
10 0.925 0.523 0.880 65 12 ' '
11 0.747 0.714 0.004 10 4 ' '
12 0.216 0.736 0.678 19 6 ' '
13 0.216 0.764 0.178 19 7 ' '
14 0.747 0.786 0.504 10 5 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1996524'
loop_
_audit_author_name
_audit_author_address
'Yu Zhang'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H60 Cl4 Dy2 Fe2 N28 O31'
_chemical_formula_weight         2416.00

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.029(3)
_cell_length_b                   29.029(3)
_cell_length_c                   31.838(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     26829(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.200
_cell_measurement_theta_max      22.4045

_exptl_crystal_description       QUADRATE
_exptl_crystal_colour            BLOCK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             9600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.459
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82777
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.403
_diffrn_reflns_theta_max         26.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13334
_reflns_number_gt                7507
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.1671P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13334
_refine_ls_number_parameters     664
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2589
_refine_ls_wR_factor_gt          0.2316
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.019
_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
O12 O 0.4918(5) 0.0894(7) 0.6715(5) 0.258(8) Uani 1 1 d D U . . .
Dy1 Dy 0.68566(2) 0.39295(2) 0.57375(2) 0.05684(18) Uani 1 1 d . . . . .
Fe1 Fe 0.61616(4) 0.10022(3) 0.57374(3) 0.0531(3) Uani 1 1 d . . . . .
N7 N 0.6093(2) 0.03357(17) 0.57068(17) 0.0452(13) Uani 1 1 d . . . . .
N11 N 0.6828(2) 0.09549(17) 0.57680(19) 0.0485(14) Uani 1 1 d . . . . .
O2 O 0.60881(19) 0.39155(16) 0.54536(16) 0.0598(13) Uani 1 1 d . . . . .
O4 O 0.7537(2) 0.43822(19) 0.57491(17) 0.0709(15) Uani 1 1 d . . . . .
O3 O 0.6626(2) 0.47328(18) 0.56846(16) 0.0661(14) Uani 1 1 d . . . . .
N4 N 0.6184(2) 0.16404(19) 0.59659(19) 0.0576(15) Uani 1 1 d . . . . .
N1 N 0.7032(2) 0.4100(2) 0.4963(2) 0.0606(16) Uani 1 1 d . . . . .
C9 C 0.6305(3) 0.2024(2) 0.5773(2) 0.0548(18) Uani 1 1 d . . . . .
H9 H 0.6370 0.2015 0.5487 0.017(13) Uiso 1 1 calc R . . . .
O5 O 0.7497(2) 0.34398(19) 0.57711(17) 0.0756(16) Uani 1 1 d . . . . .
N9 N 0.5974(2) 0.1213(2) 0.4909(2) 0.0641(17) Uani 1 1 d . . . . .
H9A H 0.6018 0.1280 0.4649 0.7(3) Uiso 1 1 calc R . . . .
C19 C 0.5134(3) 0.1048(2) 0.5687(3) 0.0568(19) Uani 1 1 d . . . . .
H19 H 0.5124 0.0970 0.5970 0.10(3) Uiso 1 1 calc R . . . .
N13 N 0.6199(2) 0.4044(2) 0.6248(2) 0.0602(16) Uani 1 1 d . . . . .
N5 N 0.5983(3) 0.1236(2) 0.6562(2) 0.0710(19) Uani 1 1 d . . . . .
H5 H 0.5903 0.1206 0.6820 0.09(3) Uiso 1 1 calc R . . . .
N8 N 0.5542(2) 0.10866(19) 0.54984(19) 0.0553(15) Uani 1 1 d . . . . .
N10 N 0.6318(2) 0.11230(19) 0.5174(2) 0.0592(16) Uani 1 1 d . . . . .
N14 N 0.5757(3) 0.4012(2) 0.6091(2) 0.0720(19) Uani 1 1 d . . . . .
H14 H 0.5517 0.4038 0.6247 0.07(2) Uiso 1 1 calc R . . . .
C6 C 0.6795(3) 0.3333(3) 0.4823(3) 0.075(3) Uani 1 1 d . . . . .
H6 H 0.6741 0.3091 0.4638 0.090 Uiso 1 1 calc R U . . .
N6 N 0.6010(2) 0.0875(2) 0.6295(2) 0.0618(16) Uani 1 1 d . . . . .
C25 C 0.7058(3) 0.1039(3) 0.5419(3) 0.0614(19) Uani 1 1 d . . . . .
C36 C 0.5735(3) 0.3936(2) 0.5685(3) 0.0579(19) Uani 1 1 d . . . . .
C16 C 0.5933(3) -0.0604(3) 0.5750(3) 0.074(3) Uani 1 1 d . . . . .
H16 H 0.5860 -0.0916 0.5762 0.08(3) Uiso 1 1 calc R . . . .
C29 C 0.7091(4) 0.0908(3) 0.6134(3) 0.079(3) Uani 1 1 d . . . . .
H29 H 0.6942 0.0862 0.6390 0.06(2) Uiso 1 1 calc R . . . .
C22 C 0.5143(3) 0.1271(3) 0.4859(2) 0.061(2) Uani 1 1 d . . . . .
H22 H 0.5153 0.1347 0.4576 0.037(16) Uiso 1 1 calc R . . . .
C14 C 0.5996(3) 0.0133(2) 0.6077(3) 0.069(2) Uani 1 1 d . . . . .
C24 C 0.6750(3) 0.1125(3) 0.5066(3) 0.075(2) Uani 1 1 d . . . . .
H24 H 0.6851 0.1176 0.4792 0.08(3) Uiso 1 1 calc R . . . .
C5 C 0.6957(3) 0.3774(3) 0.4677(3) 0.069(2) Uani 1 1 d . . . . .
C21 C 0.4740(3) 0.1238(3) 0.5058(2) 0.061(2) Uani 1 1 d . . . . .
H21 H 0.4468 0.1295 0.4913 0.05(2) Uiso 1 1 calc R . . . .
C11 C 0.6108(3) 0.2055(3) 0.6613(3) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.6041 0.2060 0.6899 0.13(4) Uiso 1 1 calc R . . . .
C27 C 0.7785(4) 0.1002(4) 0.5771(4) 0.089(3) Uani 1 1 d . . . . .
H27 H 0.8105 0.1018 0.5771 0.08(3) Uiso 1 1 calc R . . . .
C35 C 0.6247(3) 0.4093(3) 0.6636(3) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.5995 0.4135 0.6812 0.06(2) Uiso 1 1 calc R . . . .
C23 C 0.5555(3) 0.1188(2) 0.5084(2) 0.060(2) Uani 1 1 d . . . . .
C18 C 0.6118(3) 0.0065(2) 0.5372(3) 0.0608(19) Uani 1 1 d . . . . .
H18 H 0.6189 0.0199 0.5115 0.073 Uiso 1 1 calc R U . . .
C20 C 0.4726(3) 0.1122(3) 0.5472(3) 0.066(2) Uani 1 1 d . . . . .
C26 C 0.7531(3) 0.1061(3) 0.5383(3) 0.086(3) Uani 1 1 d . . . . .
H26 H 0.7677 0.1111 0.5127 0.06(2) Uiso 1 1 calc R . . . .
C8 C 0.6339(3) 0.2444(3) 0.5985(3) 0.067(2) Uani 1 1 d . . . . .
C17 C 0.6043(3) -0.0411(3) 0.5384(3) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.6070 -0.0589 0.5142 0.08(3) Uiso 1 1 calc R . . . .
C1 C 0.7168(3) 0.4513(3) 0.4819(3) 0.070(2) Uani 1 1 d . . . . .
H1 H 0.7227 0.4747 0.5012 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6228(3) 0.2447(3) 0.6399(3) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.6233 0.2726 0.6544 0.13(4) Uiso 1 1 calc R . . . .
C15 C 0.5925(3) -0.0343(3) 0.6114(3) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.5874 -0.0479 0.6374 0.13(4) Uiso 1 1 calc R . . . .
C4 C 0.7017(4) 0.3854(4) 0.4239(3) 0.088(3) Uani 1 1 d . . . . .
H4 H 0.6975 0.3616 0.4047 0.20(7) Uiso 1 1 calc R . . . .
C28 C 0.7559(4) 0.0927(3) 0.6127(4) 0.089(3) Uani 1 1 d . . . . .
H28 H 0.7724 0.0886 0.6375 0.14(4) Uiso 1 1 calc R . . . .
C13 C 0.5951(3) 0.0452(3) 0.6421(3) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.5889 0.0367 0.6697 0.14(5) Uiso 1 1 calc R . . . .
C2 C 0.7223(3) 0.4605(3) 0.4401(3) 0.085(3) Uani 1 1 d . . . . .
H2 H 0.7321 0.4896 0.4318 0.13(4) Uiso 1 1 calc R . . . .
O1 O 0.6573(2) 0.32158(16) 0.60052(16) 0.0673(14) Uani 1 1 d . . . . .
N2 N 0.6727(3) 0.3287(2) 0.5222(2) 0.0721(19) Uani 1 1 d . . . . .
N3 N 0.6574(2) 0.2879(2) 0.5372(2) 0.0663(18) Uani 1 1 d . . . . .
H3 H 0.6530 0.2643 0.5214 0.17(6) Uiso 1 1 calc R . . . .
N12 N 0.7056(3) 0.4014(2) 0.6528(2) 0.0626(16) Uani 1 1 d . . . . .
C34 C 0.6721(3) 0.4080(3) 0.6802(2) 0.064(2) Uani 1 1 d . . . . .
C7 C 0.6497(3) 0.2870(2) 0.5774(2) 0.0561(18) Uani 1 1 d . . . . .
C12 C 0.6094(3) 0.1655(3) 0.6384(3) 0.069(2) Uani 1 1 d . . . . .
C30 C 0.7470(4) 0.3985(3) 0.6667(3) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.7709 0.3932 0.6479 0.05(2) Uiso 1 1 calc R . . . .
C33 C 0.6793(4) 0.4135(3) 0.7226(3) 0.082(3) Uani 1 1 d . . . . .
H33 H 0.6549 0.4186 0.7409 0.05(2) Uiso 1 1 calc R . . . .
C32 C 0.7222(4) 0.4111(4) 0.7363(3) 0.096(3) Uani 1 1 d . . . . .
H32 H 0.7286 0.4150 0.7647 0.11(4) Uiso 1 1 calc R . . . .
C31 C 0.7569(4) 0.4031(4) 0.7085(3) 0.094(3) Uani 1 1 d . . . . .
H31 H 0.7872 0.4007 0.7179 0.09(3) Uiso 1 1 calc R . . . .
C3 C 0.7137(4) 0.4282(3) 0.4107(3) 0.084(3) Uani 1 1 d . . . . .
H3A H 0.7159 0.4351 0.3822 0.29(11) Uiso 1 1 calc R . . . .
Cl1 Cl 0.74372(9) 0.54109(7) 0.56241(8) 0.0823(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4990(2) 0.1270(2) 0.36381(17) 0.198(2) Uani 1 1 d D . . . .
O6 O 0.5716(2) 0.5101(2) 0.5676(2) 0.0909(19) Uani 1 1 d . . . . .
O7 O 0.8451(2) 0.3929(3) 0.5795(2) 0.095(2) Uani 1 1 d . . . . .
O8 O 0.5272(2) 0.0070(3) 0.7247(2) 0.107(2) Uani 1 1 d . . . . .
O16 O 0.6002(4) 0.1112(3) 0.7489(3) 0.177(5) Uani 1 1 d . . . . .
O14 O 0.6036(3) 0.1398(4) 0.4059(3) 0.167(4) Uani 1 1 d . . . . .
O10 O 0.8036(5) 0.3161(3) 0.5085(3) 0.166(4) Uani 1 1 d . . . . .
O11 O 0.6183(7) 0.2955(5) 0.7421(5) 0.271(7) Uani 1 1 d . U . . .
O9 O 0.6590(5) 0.2169(2) 0.4749(2) 0.184(6) Uani 1 1 d . . . . .
O13 O 0.5000 0.5000 0.5000 0.229(8) Uani 1 2 d S U P . .
C37 C 0.4783(7) 0.0391(7) 0.6684(6) 0.193(8) Uani 1 1 d D U . . .
O15 O 0.5725(5) 0.1786(6) 0.3326(6) 0.284(8) Uani 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O12 C37 1.516(10) . ?
Dy1 O5 2.343(6) . ?
Dy1 O4 2.373(6) . ?
Dy1 O1 2.387(5) . ?
Dy1 O2 2.407(5) . ?
Dy1 O3 2.432(5) . ?
Dy1 N2 2.512(6) . ?
Dy1 N13 2.529(7) . ?
Dy1 N1 2.567(6) . ?
Dy1 N12 2.593(7) . ?
Fe1 N6 1.866(6) . ?
Fe1 N10 1.883(7) . ?
Fe1 N11 1.941(6) . ?
Fe1 N7 1.947(5) . ?
Fe1 N8 1.968(6) . ?
Fe1 N4 1.992(6) . ?
N7 C18 1.327(9) . ?
N7 C14 1.347(9) . ?
N11 C25 1.319(9) . ?
N11 C29 1.401(11) . ?
O2 C36 1.262(9) . ?
N4 C9 1.321(9) . ?
N4 C12 1.358(10) . ?
N1 C5 1.329(11) . ?
N1 C1 1.343(10) . ?
C9 C8 1.398(10) . ?
N9 N10 1.332(9) . ?
N9 C23 1.341(10) . ?
C19 N8 1.332(10) . ?
C19 C20 1.386(11) . ?
N13 C35 1.252(10) . ?
N13 N14 1.379(9) . ?
N5 N6 1.349(8) . ?
N5 C12 1.380(10) . ?
N8 C23 1.353(10) . ?
N10 C24 1.301(11) . ?
N14 C36 1.315(10) . ?
C6 N2 1.290(10) . ?
C6 C5 1.443(11) . ?
N6 C13 1.303(10) . ?
C25 C26 1.377(12) . ?
C25 C24 1.460(12) . ?
C36 C20 1.509(11) 6_554 ?
C16 C17 1.333(12) . ?
C16 C15 1.383(12) . ?
C29 C28 1.361(13) . ?
C22 C21 1.333(11) . ?
C22 C23 1.414(11) . ?
C14 C15 1.404(10) . ?
C14 C13 1.440(12) . ?
C5 C4 1.426(12) . ?
C21 C20 1.364(11) . ?
C11 C12 1.372(11) . ?
C11 C10 1.372(11) . ?
C27 C28 1.326(14) . ?
C27 C26 1.449(14) . ?
C35 C34 1.473(12) . ?
C18 C17 1.398(10) . ?
C20 C36 1.509(11) 6_554 ?
C8 C10 1.356(11) . ?
C8 C7 1.480(10) . ?
C1 C2 1.366(12) . ?
C4 C3 1.358(13) . ?
C2 C3 1.349(14) . ?
O1 C7 1.264(8) . ?
N2 N3 1.354(9) . ?
N3 C7 1.299(9) . ?
N12 C30 1.284(11) . ?
N12 C34 1.323(11) . ?
C34 C33 1.373(12) . ?
C30 C31 1.368(13) . ?
C33 C32 1.321(13) . ?
C32 C31 1.361(14) . ?

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
O5 Dy1 O4 71.0(2) . . ?
O5 Dy1 O1 74.4(2) . . ?
O4 Dy1 O1 139.69(19) . . ?
O5 Dy1 O2 137.94(18) . . ?
O4 Dy1 O2 141.88(17) . . ?
O1 Dy1 O2 78.43(19) . . ?
O5 Dy1 O3 143.4(2) . . ?
O4 Dy1 O3 72.49(19) . . ?
O1 Dy1 O3 139.63(19) . . ?
O2 Dy1 O3 74.64(17) . . ?
O5 Dy1 N2 72.5(2) . . ?
O4 Dy1 N2 123.1(2) . . ?
O1 Dy1 N2 62.5(2) . . ?
O2 Dy1 N2 66.6(2) . . ?
O3 Dy1 N2 128.7(2) . . ?
O5 Dy1 N13 130.5(2) . . ?
O4 Dy1 N13 123.04(19) . . ?
O1 Dy1 N13 67.93(18) . . ?
O2 Dy1 N13 62.89(19) . . ?
O3 Dy1 N13 73.18(18) . . ?
N2 Dy1 N13 113.9(2) . . ?
O5 Dy1 N1 90.23(19) . . ?
O4 Dy1 N1 75.1(2) . . ?
O1 Dy1 N1 125.39(19) . . ?
O2 Dy1 N1 79.97(19) . . ?
O3 Dy1 N1 78.62(18) . . ?
N2 Dy1 N1 62.9(2) . . ?
N13 Dy1 N1 137.9(2) . . ?
O5 Dy1 N12 80.5(2) . . ?
O4 Dy1 N12 75.3(2) . . ?
O1 Dy1 N12 79.20(19) . . ?
O2 Dy1 N12 124.9(2) . . ?
O3 Dy1 N12 92.19(18) . . ?
N2 Dy1 N12 137.5(2) . . ?
N13 Dy1 N12 62.1(2) . . ?
N1 Dy1 N12 150.5(2) . . ?
N6 Fe1 N10 179.3(3) . . ?
N6 Fe1 N11 99.9(3) . . ?
N10 Fe1 N11 79.7(3) . . ?
N6 Fe1 N7 80.1(2) . . ?
N10 Fe1 N7 99.3(2) . . ?
N11 Fe1 N7 91.9(2) . . ?
N6 Fe1 N8 100.2(3) . . ?
N10 Fe1 N8 80.1(3) . . ?
N11 Fe1 N8 159.8(3) . . ?
N7 Fe1 N8 90.7(2) . . ?
N6 Fe1 N4 81.0(3) . . ?
N10 Fe1 N4 99.6(3) . . ?
N11 Fe1 N4 90.8(2) . . ?
N7 Fe1 N4 161.1(2) . . ?
N8 Fe1 N4 93.2(2) . . ?
C18 N7 C14 117.1(6) . . ?
C18 N7 Fe1 128.6(5) . . ?
C14 N7 Fe1 114.2(5) . . ?
C25 N11 C29 116.3(7) . . ?
C25 N11 Fe1 116.7(5) . . ?
C29 N11 Fe1 126.3(6) . . ?
C36 O2 Dy1 122.1(5) . . ?
C9 N4 C12 118.9(6) . . ?
C9 N4 Fe1 128.6(5) . . ?
C12 N4 Fe1 112.4(5) . . ?
C5 N1 C1 116.8(7) . . ?
C5 N1 Dy1 119.1(5) . . ?
C1 N1 Dy1 123.9(6) . . ?
N4 C9 C8 121.9(7) . . ?
N10 N9 C23 113.9(7) . . ?
N8 C19 C20 121.6(8) . . ?
C35 N13 N14 118.0(7) . . ?
C35 N13 Dy1 124.4(6) . . ?
N14 N13 Dy1 117.4(5) . . ?
N6 N5 C12 114.3(7) . . ?
C19 N8 C23 118.9(7) . . ?
C19 N8 Fe1 128.8(5) . . ?
C23 N8 Fe1 112.2(5) . . ?
C24 N10 N9 123.5(7) . . ?
C24 N10 Fe1 119.1(6) . . ?
N9 N10 Fe1 117.4(5) . . ?
C36 N14 N13 114.4(7) . . ?
N2 C6 C5 117.2(7) . . ?
C13 N6 N5 121.9(7) . . ?
C13 N6 Fe1 120.7(6) . . ?
N5 N6 Fe1 117.3(5) . . ?
N11 C25 C26 125.7(8) . . ?
N11 C25 C24 111.7(7) . . ?
C26 C25 C24 122.6(9) . . ?
O2 C36 N14 122.9(7) . . ?
O2 C36 C20 116.9(7) . 6_554 ?
N14 C36 C20 120.2(8) . 6_554 ?
C17 C16 C15 120.3(8) . . ?
C28 C29 N11 121.7(9) . . ?
C21 C22 C23 119.4(8) . . ?
N7 C14 C15 122.3(8) . . ?
N7 C14 C13 113.9(7) . . ?
C15 C14 C13 123.8(8) . . ?
N10 C24 C25 112.7(9) . . ?
N1 C5 C4 122.3(8) . . ?
N1 C5 C6 117.7(7) . . ?
C4 C5 C6 120.0(8) . . ?
C22 C21 C20 120.2(8) . . ?
C12 C11 C10 116.5(8) . . ?
C28 C27 C26 119.7(10) . . ?
N13 C35 C34 117.1(8) . . ?
N9 C23 N8 116.3(7) . . ?
N9 C23 C22 123.3(7) . . ?
N8 C23 C22 120.4(8) . . ?
N7 C18 C17 123.7(8) . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 C36 119.2(8) . 6_554 ?
C19 C20 C36 121.4(8) . 6_554 ?
C25 C26 C27 115.5(10) . . ?
C10 C8 C9 117.4(7) . . ?
C10 C8 C7 120.7(7) . . ?
C9 C8 C7 121.9(8) . . ?
C16 C17 C18 118.5(8) . . ?
N1 C1 C2 122.6(9) . . ?
C8 C10 C11 122.5(8) . . ?
C16 C15 C14 117.9(8) . . ?
C3 C4 C5 118.9(10) . . ?
C27 C28 C29 121.1(10) . . ?
N6 C13 C14 111.0(8) . . ?
C3 C2 C1 121.4(9) . . ?
C7 O1 Dy1 122.8(5) . . ?
C6 N2 N3 119.1(7) . . ?
C6 N2 Dy1 122.9(5) . . ?
N3 N2 Dy1 117.9(5) . . ?
C7 N3 N2 114.9(7) . . ?
C30 N12 C34 118.0(8) . . ?
C30 N12 Dy1 122.6(6) . . ?
C34 N12 Dy1 119.4(6) . . ?
N12 C34 C33 123.6(9) . . ?
N12 C34 C35 116.9(7) . . ?
C33 C34 C35 119.5(8) . . ?
O1 C7 N3 121.9(7) . . ?
O1 C7 C8 116.8(7) . . ?
N3 C7 C8 121.2(7) . . ?
N4 C12 C11 122.8(8) . . ?
N4 C12 N5 114.8(7) . . ?
C11 C12 N5 122.4(8) . . ?
N12 C30 C31 121.8(9) . . ?
C32 C33 C34 117.6(10) . . ?
C33 C32 C31 119.4(11) . . ?
C32 C31 C30 119.6(10) . . ?
C2 C3 C4 117.9(10) . . ?

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
C12 N4 C9 C8 -0.6(12) . . . . ?
Fe1 N4 C9 C8 -174.9(6) . . . . ?
C20 C19 N8 C23 -1.7(10) . . . . ?
C20 C19 N8 Fe1 179.6(5) . . . . ?
C23 N9 N10 C24 179.4(7) . . . . ?
C23 N9 N10 Fe1 -2.1(8) . . . . ?
N11 Fe1 N10 C24 -0.4(6) . . . . ?
N7 Fe1 N10 C24 -90.7(6) . . . . ?
N8 Fe1 N10 C24 -179.7(6) . . . . ?
N4 Fe1 N10 C24 88.7(6) . . . . ?
N11 Fe1 N10 N9 -179.0(5) . . . . ?
N7 Fe1 N10 N9 90.8(5) . . . . ?
N8 Fe1 N10 N9 1.7(5) . . . . ?
N4 Fe1 N10 N9 -89.9(5) . . . . ?
C35 N13 N14 C36 -176.5(7) . . . . ?
Dy1 N13 N14 C36 -1.9(8) . . . . ?
C12 N5 N6 C13 174.6(8) . . . . ?
C12 N5 N6 Fe1 -2.9(9) . . . . ?
N11 Fe1 N6 C13 -87.4(7) . . . . ?
N7 Fe1 N6 C13 2.9(7) . . . . ?
N8 Fe1 N6 C13 91.7(7) . . . . ?
N4 Fe1 N6 C13 -176.6(7) . . . . ?
N11 Fe1 N6 N5 90.2(6) . . . . ?
N7 Fe1 N6 N5 -179.6(6) . . . . ?
N8 Fe1 N6 N5 -90.8(6) . . . . ?
N4 Fe1 N6 N5 0.9(6) . . . . ?
C29 N11 C25 C26 3.3(11) . . . . ?
Fe1 N11 C25 C26 174.3(7) . . . . ?
C29 N11 C25 C24 -174.6(6) . . . . ?
Fe1 N11 C25 C24 -3.6(8) . . . . ?
Dy1 O2 C36 N14 6.8(10) . . . . ?
Dy1 O2 C36 C20 -174.2(4) . . . 6_554 ?
N13 N14 C36 O2 -3.0(10) . . . . ?
N13 N14 C36 C20 178.1(6) . . . 6_554 ?
C25 N11 C29 C28 -2.9(11) . . . . ?
Fe1 N11 C29 C28 -172.8(6) . . . . ?
C18 N7 C14 C15 0.4(12) . . . . ?
Fe1 N7 C14 C15 178.6(7) . . . . ?
C18 N7 C14 C13 -177.0(7) . . . . ?
Fe1 N7 C14 C13 1.2(10) . . . . ?
N9 N10 C24 C25 177.1(6) . . . . ?
Fe1 N10 C24 C25 -1.4(9) . . . . ?
N11 C25 C24 N10 3.2(9) . . . . ?
C26 C25 C24 N10 -174.8(8) . . . . ?
C1 N1 C5 C4 0.1(12) . . . . ?
Dy1 N1 C5 C4 175.8(7) . . . . ?
C1 N1 C5 C6 -177.9(8) . . . . ?
Dy1 N1 C5 C6 -2.1(10) . . . . ?
N2 C6 C5 N1 1.0(13) . . . . ?
N2 C6 C5 C4 -177.0(9) . . . . ?
C23 C22 C21 C20 -0.7(11) . . . . ?
N14 N13 C35 C34 174.0(7) . . . . ?
Dy1 N13 C35 C34 -0.2(10) . . . . ?
N10 N9 C23 N8 1.1(9) . . . . ?
N10 N9 C23 C22 180.0(6) . . . . ?
C19 N8 C23 N9 -178.6(6) . . . . ?
Fe1 N8 C23 N9 0.2(8) . . . . ?
C19 N8 C23 C22 2.5(10) . . . . ?
Fe1 N8 C23 C22 -178.7(5) . . . . ?
C21 C22 C23 N9 179.9(7) . . . . ?
C21 C22 C23 N8 -1.3(11) . . . . ?
C14 N7 C18 C17 0.8(12) . . . . ?
Fe1 N7 C18 C17 -177.1(6) . . . . ?
C22 C21 C20 C19 1.4(11) . . . . ?
C22 C21 C20 C36 -176.9(7) . . . 6_554 ?
N8 C19 C20 C21 -0.2(11) . . . . ?
N8 C19 C20 C36 178.1(6) . . . 6_554 ?
N11 C25 C26 C27 -2.4(13) . . . . ?
C24 C25 C26 C27 175.3(8) . . . . ?
C28 C27 C26 C25 0.9(15) . . . . ?
N4 C9 C8 C10 -1.9(12) . . . . ?
N4 C9 C8 C7 176.9(7) . . . . ?
C15 C16 C17 C18 -4.5(14) . . . . ?
N7 C18 C17 C16 1.3(13) . . . . ?
C5 N1 C1 C2 0.9(12) . . . . ?
Dy1 N1 C1 C2 -174.6(7) . . . . ?
C9 C8 C10 C11 3.1(14) . . . . ?
C7 C8 C10 C11 -175.7(9) . . . . ?
C12 C11 C10 C8 -1.6(15) . . . . ?
C17 C16 C15 C14 5.6(15) . . . . ?
N7 C14 C15 C16 -3.5(14) . . . . ?
C13 C14 C15 C16 173.6(9) . . . . ?
N1 C5 C4 C3 -2.8(15) . . . . ?
C6 C5 C4 C3 175.1(9) . . . . ?
C26 C27 C28 C29 -0.7(16) . . . . ?
N11 C29 C28 C27 1.7(14) . . . . ?
N5 N6 C13 C14 179.7(8) . . . . ?
Fe1 N6 C13 C14 -2.9(10) . . . . ?
N7 C14 C13 N6 0.9(11) . . . . ?
C15 C14 C13 N6 -176.4(9) . . . . ?
N1 C1 C2 C3 0.7(15) . . . . ?
C5 C6 N2 N3 179.8(8) . . . . ?
C5 C6 N2 Dy1 0.7(12) . . . . ?
C6 N2 N3 C7 -177.2(8) . . . . ?
Dy1 N2 N3 C7 2.0(9) . . . . ?
C30 N12 C34 C33 2.1(13) . . . . ?
Dy1 N12 C34 C33 -179.1(7) . . . . ?
C30 N12 C34 C35 -177.6(8) . . . . ?
Dy1 N12 C34 C35 1.2(9) . . . . ?
N13 C35 C34 N12 -0.7(11) . . . . ?
N13 C35 C34 C33 179.6(8) . . . . ?
Dy1 O1 C7 N3 0.7(11) . . . . ?
Dy1 O1 C7 C8 177.6(5) . . . . ?
N2 N3 C7 O1 -1.8(11) . . . . ?
N2 N3 C7 C8 -178.6(7) . . . . ?
C10 C8 C7 O1 7.8(12) . . . . ?
C9 C8 C7 O1 -170.9(8) . . . . ?
C10 C8 C7 N3 -175.3(8) . . . . ?
C9 C8 C7 N3 6.0(13) . . . . ?
C9 N4 C12 C11 2.2(13) . . . . ?
Fe1 N4 C12 C11 177.4(7) . . . . ?
C9 N4 C12 N5 -178.3(7) . . . . ?
Fe1 N4 C12 N5 -3.1(9) . . . . ?
C10 C11 C12 N4 -1.1(14) . . . . ?
C10 C11 C12 N5 179.4(9) . . . . ?
N6 N5 C12 N4 3.9(11) . . . . ?
N6 N5 C12 C11 -176.6(8) . . . . ?
C34 N12 C30 C31 -1.3(13) . . . . ?
Dy1 N12 C30 C31 180.0(7) . . . . ?
N12 C34 C33 C32 -1.1(15) . . . . ?
C35 C34 C33 C32 178.6(9) . . . . ?
C34 C33 C32 C31 -0.7(16) . . . . ?
C33 C32 C31 C30 1.5(17) . . . . ?
N12 C30 C31 C32 -0.4(16) . . . . ?
C1 C2 C3 C4 -3.4(16) . . . . ?
C5 C4 C3 C2 4.3(16) . . . . ?

_refine_diff_density_max         3.131
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.145

_shelxl_version_number           2014-3



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 0.419 -0.001 0.003 8013 2310 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1996525'
loop_
_audit_author_name
_audit_author_address
'Yu Zhang'
;Changchun Institute of Applied Chemistry
China
;
_audit_update_record             
;
2020-04-13 deposited with the CCDC.	2021-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H60 Cl4 Dy2 Fe2 N28 O34'
_chemical_formula_weight         2488.02

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   29.0622(8)
_cell_length_b                   29.0622(8)
_cell_length_c                   32.8736(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27765(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.337
_cell_measurement_theta_max      24.9835

_exptl_crystal_description       QUADRATE
_exptl_crystal_colour            BLOCK
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.413
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95894
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12267
_reflns_number_gt                8706
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refU
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12267
_refine_ls_number_parameters     664
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0986
_refine_ls_wR_factor_ref         0.3074
_refine_ls_wR_factor_gt          0.2756
_refine_ls_goodness_of_fit_ref   1.267
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O17 O 0.0063(5) 0.9257(8) 0.6652(4) 0.220(6) Uani 1 1 d . U . . .
C1 C 0.78220(18) 0.54213(14) 0.48614(14) 0.061(2) Uani 1 1 d G . . . .
H1 H 0.7786 0.5185 0.5058 0.10(3) Uiso 1 1 calc R . . . .
C2 C 0.7743(2) 0.53290(15) 0.44524(16) 0.075(2) Uani 1 1 d G . . . .
H2 H 0.7653 0.5029 0.4369 0.17(6) Uiso 1 1 calc R . . . .
C3 C 0.7796(3) 0.5675(2) 0.41647(12) 0.084(3) Uani 1 1 d G . . . .
H3 H 0.7742 0.5612 0.3885 0.30(12) Uiso 1 1 calc R . . . .
C4 C 0.7928(3) 0.61142(17) 0.42860(13) 0.072(3) Uani 1 1 d G . . . .
H4 H 0.7964 0.6351 0.4089 0.07(3) Uiso 1 1 calc R . . . .
C5 C 0.8007(2) 0.62066(13) 0.46949(15) 0.067(2) Uani 1 1 d G . . . .
N1 N 0.79538(17) 0.58601(16) 0.49826(11) 0.0588(16) Uani 1 1 d G . . . .
C6 C 0.8155(3) 0.6637(3) 0.4849(3) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.8186 0.6893 0.4672 0.11(4) Uiso 1 1 calc R . . . .
C7 C 0.8487(3) 0.7102(3) 0.5758(2) 0.0557(19) Uani 1 1 d . . . . .
C8 C 0.8640(3) 0.7542(2) 0.5948(2) 0.0573(19) Uani 1 1 d . . . . .
C9 C 0.8672(3) 0.7957(2) 0.5739(2) 0.0500(17) Uani 1 1 d . . . . .
H9 H 0.8602 0.7967 0.5456 0.036(16) Uiso 1 1 calc R . . . .
C10 C 0.8893(3) 0.8334(3) 0.6333(3) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.8883(4) 0.7936(3) 0.6557(3) 0.075(3) Uani 1 1 d . . . . .
H11 H 0.8963 0.7935 0.6838 0.05(2) Uiso 1 1 calc R . . . .
C12 C 0.8752(3) 0.7532(3) 0.6358(2) 0.069(2) Uani 1 1 d . . . . .
H12 H 0.8739 0.7250 0.6504 0.040(17) Uiso 1 1 calc R . . . .
C13 C 0.9036(3) 0.9539(3) 0.6360(3) 0.068(2) Uani 1 1 d . . . . .
H13 H 0.9095 0.9626 0.6634 0.07(3) Uiso 1 1 calc R . . . .
C14 C 0.9004(3) 0.9861(3) 0.6038(3) 0.064(2) Uani 1 1 d . . . . .
C15 C 0.9071(4) 1.0331(3) 0.6067(3) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.9137 1.0470 0.6322 0.031(16) Uiso 1 1 calc R . . . .
C16 C 0.9039(4) 1.0592(3) 0.5722(3) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.9081 1.0915 0.5740 0.07(3) Uiso 1 1 calc R . . . .
C17 C 0.8952(3) 1.0402(3) 0.5362(3) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.8938 1.0585 0.5123 0.039(17) Uiso 1 1 calc R . . . .
C18 C 0.8879(2) 0.9916(2) 0.5344(2) 0.0513(17) Uani 1 1 d . . . . .
H18 H 0.8815 0.9777 0.5088 0.041(17) Uiso 1 1 calc R . . . .
Dy1 Dy 0.81486(2) 0.60418(2) 0.57332(2) 0.0517(2) Uani 1 1 d . . . . .
N8 N 0.81584(13) 0.90242(16) 0.57386(13) 0.0476(14) Uani 1 1 d G . . . .
C19 C 0.78928(19) 0.90881(19) 0.60857(12) 0.071(2) Uani 1 1 d G . . . .
H19 H 0.8037 0.9148 0.6339 0.14(5) Uiso 1 1 calc R . . . .
C20 C 0.74159(18) 0.9064(2) 0.60616(18) 0.089(3) Uani 1 1 d G . . . .
H20 H 0.7234 0.9108 0.6299 0.16(5) Uiso 1 1 calc R . . . .
C21 C 0.72046(13) 0.8976(2) 0.5690(2) 0.086(3) Uani 1 1 d G . . . .
H21 H 0.6879 0.8959 0.5674 0.11(5) Uiso 1 1 calc R . . . .
C22 C 0.74701(17) 0.8912(2) 0.53432(17) 0.085(3) Uani 1 1 d G . . . .
H22 H 0.7326 0.8852 0.5090 0.12(4) Uiso 1 1 calc R . . . .
C23 C 0.79470(17) 0.89362(19) 0.53673(12) 0.063(2) Uani 1 1 d G . . . .
C24 C 0.8250(3) 0.8850(3) 0.5045(3) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.8152 0.8796 0.4773 0.09(3) Uiso 1 1 calc R . . . .
C25 C 0.9444(3) 0.8789(3) 0.5077(2) 0.0535(18) Uani 1 1 d . . . . .
C26 C 0.9855(3) 0.8711(3) 0.4852(2) 0.060(2) Uani 1 1 d . . . . .
H26 H 0.9845 0.8631 0.4573 0.06(2) Uiso 1 1 calc R . . . .
C27 C 1.0263(3) 0.8757(3) 0.5051(2) 0.0539(18) Uani 1 1 d . . . . .
H27 H 1.0541 0.8705 0.4907 0.08(3) Uiso 1 1 calc R . . . .
C28 C 1.0285(3) 0.8878(2) 0.5461(2) 0.0540(18) Uani 1 1 d . . . . .
C29 C 0.9855(3) 0.8940(2) 0.5673(2) 0.0475(17) Uani 1 1 d . . . . .
H29 H 0.9857 0.9011 0.5955 0.05(2) Uiso 1 1 calc R . . . .
C30 C 0.7536(4) 0.5993(3) 0.6655(3) 0.075(3) Uani 1 1 d . . . . .
H30 H 0.7286 0.6026 0.6471 0.07(3) Uiso 1 1 calc R . . . .
C31 C 0.7443(4) 0.5965(4) 0.7061(3) 0.087(3) Uani 1 1 d . . . . .
H31 H 0.7134 0.5984 0.7153 0.09(3) Uiso 1 1 calc R . . . .
C32 C 0.7792(4) 0.5908(4) 0.7337(3) 0.094(3) Uani 1 1 d . . . . .
H32 H 0.7730 0.5888 0.7620 0.13(4) Uiso 1 1 calc R . . . .
C33 C 0.8245(4) 0.5879(4) 0.7188(3) 0.080(3) Uani 1 1 d . . . . .
H33 H 0.8496 0.5822 0.7365 0.29(12) Uiso 1 1 calc R . . . .
C34 C 0.8310(3) 0.5935(3) 0.6782(2) 0.060(2) Uani 1 1 d . . . . .
C35 C 0.8777(3) 0.5919(3) 0.6604(2) 0.065(2) Uani 1 1 d . . . . .
H35 H 0.9040 0.5880 0.6772 0.033(16) Uiso 1 1 calc R . . . .
C36 C 0.9281(3) 0.6068(2) 0.5666(2) 0.0488(17) Uani 1 1 d . . . . .
Cl1 Cl 0.75924(16) 0.45414(11) 0.56574(10) 0.1212(13) Uani 1 1 d . . . . .
Cl2 Cl 0.65621(14) 0.60180(16) 0.57561(13) 0.1322(13) Uani 1 1 d . . . . .
Fe1 Fe 0.88309(4) 0.89784(3) 0.57051(3) 0.0469(3) Uani 1 1 d . . . . .
N2 N 0.8246(2) 0.6681(2) 0.5222(2) 0.0588(16) Uani 1 1 d . . . . .
N3 N 0.8402(3) 0.7095(2) 0.53596(19) 0.0637(18) Uani 1 1 d . . . . .
H3A H 0.8443 0.7335 0.5200 0.038(17) Uiso 1 1 calc R . . . .
N4 N 0.8800(2) 0.83432(19) 0.59316(18) 0.0499(14) Uani 1 1 d . . . . .
N5 N 0.8995(3) 0.8744(2) 0.6507(2) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.9066 0.8773 0.6766 0.06(2) Uiso 1 1 calc R . . . .
N6 N 0.8977(2) 0.9109(2) 0.62462(19) 0.0564(16) Uani 1 1 d . . . . .
N7 N 0.89003(18) 0.96505(18) 0.56771(17) 0.0411(12) Uani 1 1 d . . . . .
N9 N 0.8679(2) 0.8850(2) 0.51559(19) 0.0531(15) Uani 1 1 d . . . . .
N10 N 0.9033(2) 0.8765(2) 0.49016(19) 0.0563(15) Uani 1 1 d . . . . .
H10 H 0.8995 0.8699 0.4642 0.12(4) Uiso 1 1 calc R . . . .
N11 N 0.9451(2) 0.88969(19) 0.54768(18) 0.0471(13) Uani 1 1 d . . . . .
N12 N 0.7958(2) 0.5975(2) 0.6505(2) 0.0625(17) Uani 1 1 d . . . . .
N13 N 0.8817(2) 0.5958(2) 0.62250(19) 0.0595(16) Uani 1 1 d . . . . .
N14 N 0.9255(3) 0.5995(3) 0.6065(2) 0.0681(18) Uani 1 1 d . . . . .
H14 H 0.9503 0.5971 0.6218 0.07(3) Uiso 1 1 calc R . . . .
O1 O 0.8413(2) 0.67669(17) 0.59817(16) 0.0633(14) Uani 1 1 d . . . . .
O2 O 0.89112(17) 0.60775(16) 0.54601(15) 0.0517(12) Uani 1 1 d . . . . .
O3 O 0.7486(2) 0.6513(2) 0.57617(18) 0.0703(16) Uani 1 1 d . . . . .
O4 O 0.7478(2) 0.5566(2) 0.57650(17) 0.0703(17) Uani 1 1 d . . . . .
O5 O 0.8431(2) 0.52180(17) 0.56885(14) 0.0562(13) Uani 1 1 d . . . . .
O6 O 0.9043(4) 0.8899(3) 0.7408(2) 0.117(3) Uani 1 1 d . . . . .
O7 O 0.8923(4) 0.8585(5) 0.4061(3) 0.168(5) Uani 1 1 d . U . . .
O8 O 0.9283(4) 0.4895(4) 0.5679(3) 0.143(4) Uani 1 1 d D . . . .
O9 O 0.8348(6) 0.7807(3) 0.4745(3) 0.195(6) Uani 1 1 d . U . . .
O10 O 0.7459(6) 0.7775(5) 0.4679(4) 0.197(6) Uani 1 1 d . U . . .
O11 O 0.8784(5) 0.7552(5) 0.3818(4) 0.193(5) Uani 1 1 d . U . . .
O12 O 0.9374(6) 0.5574(9) 0.7542(6) 0.263(10) Uani 1 1 d . . . . .
O13 O 0.9210(8) 0.6892(7) 0.4271(6) 0.273(9) Uani 1 1 d . U . . .
O15 O 0.8188(7) 0.9073(7) 0.7074(5) 0.249(8) Uani 1 1 d . U . . .
O14 O 0.7508(8) 0.7398(7) 0.5765(19) 0.76(6) Uani 1 1 d D . . . .
C37 C 0.7403(11) 0.7810(17) 0.5996(14) 0.37(3) Uani 1 1 d D . . . .
C38 C 0.9737(5) 0.4870(7) 0.5490(8) 0.45(4) Uani 1 1 d D . . . .
O16 O 0.8787(10) 0.7081(9) 0.7340(8) 0.333(12) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 N1 1.3900 . ?
C5 C6 1.416(10) . ?
N1 Dy1 2.586(4) . ?
C6 N2 1.261(11) . ?
C7 O1 1.240(9) . ?
C7 N3 1.332(10) . ?
C7 C8 1.493(11) . ?
C8 C12 1.388(11) . ?
C8 C9 1.392(10) . ?
C9 N4 1.341(9) . ?
C10 N4 1.347(10) . ?
C10 N5 1.355(10) . ?
C10 C11 1.373(11) . ?
C11 C12 1.395(11) . ?
C13 N6 1.317(10) . ?
C13 C14 1.415(12) . ?
C14 N7 1.368(10) . ?
C14 C15 1.385(11) . ?
C15 C16 1.366(13) . ?
C16 C17 1.332(12) . ?
C17 C18 1.429(11) . ?
C18 N7 1.342(9) . ?
Dy1 O3 2.365(6) . ?
Dy1 O1 2.387(5) . ?
Dy1 O4 2.393(6) . ?
Dy1 O2 2.394(5) . ?
Dy1 N2 2.519(7) . ?
Dy1 O5 2.535(6) . ?
Dy1 N13 2.539(7) . ?
Dy1 N12 2.606(7) . ?
N8 C19 1.3900 . ?
N8 C23 1.3900 . ?
N8 Fe1 1.962(4) . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.401(10) . ?
C24 N9 1.298(11) . ?
C25 N10 1.328(10) . ?
C25 N11 1.350(9) . ?
C25 C26 1.424(11) . ?
C26 C27 1.361(11) . ?
C27 C28 1.395(10) . ?
C28 C29 1.441(11) . ?
C28 C36 1.440(11) 6_664 ?
C29 N11 1.347(10) . ?
C30 N12 1.321(12) . ?
C30 C31 1.365(14) . ?
C31 C32 1.372(15) . ?
C32 C33 1.406(15) . ?
C33 C34 1.359(12) . ?
C34 N12 1.373(11) . ?
C34 C35 1.479(12) . ?
C35 N13 1.256(10) . ?
C36 O2 1.271(9) . ?
C36 N14 1.330(10) . ?
C36 C28 1.440(11) 6_664 ?
Fe1 N6 1.868(7) . ?
Fe1 N9 1.895(6) . ?
Fe1 N7 1.966(5) . ?
Fe1 N11 1.965(6) . ?
Fe1 N4 1.993(6) . ?
N2 N3 1.365(9) . ?
N5 N6 1.365(9) . ?
N9 N10 1.349(9) . ?
N13 N14 1.383(10) . ?
O8 C38 1.460(10) . ?
O14 C37 1.453(10) . ?

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
C2 C1 N1 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 124.6(5) . . ?
N1 C5 C6 115.4(5) . . ?
C5 N1 C1 120.0 . . ?
C5 N1 Dy1 118.5(2) . . ?
C1 N1 Dy1 121.4(2) . . ?
N2 C6 C5 120.1(8) . . ?
O1 C7 N3 122.7(7) . . ?
O1 C7 C8 118.4(7) . . ?
N3 C7 C8 118.6(7) . . ?
C12 C8 C9 118.9(7) . . ?
C12 C8 C7 117.3(6) . . ?
C9 C8 C7 123.7(7) . . ?
N4 C9 C8 120.6(7) . . ?
N4 C10 N5 116.1(7) . . ?
N4 C10 C11 122.6(7) . . ?
N5 C10 C11 121.3(8) . . ?
C10 C11 C12 117.6(8) . . ?
C8 C12 C11 120.1(7) . . ?
N6 C13 C14 113.9(8) . . ?
N7 C14 C15 122.2(8) . . ?
N7 C14 C13 111.7(7) . . ?
C15 C14 C13 126.2(8) . . ?
C16 C15 C14 118.6(9) . . ?
C17 C16 C15 121.5(8) . . ?
C16 C17 C18 118.3(8) . . ?
N7 C18 C17 121.8(7) . . ?
O3 Dy1 O1 74.7(2) . . ?
O3 Dy1 O4 70.7(2) . . ?
O1 Dy1 O4 139.2(2) . . ?
O3 Dy1 O2 138.04(19) . . ?
O1 Dy1 O2 78.00(19) . . ?
O4 Dy1 O2 142.75(18) . . ?
O3 Dy1 N2 72.0(2) . . ?
O1 Dy1 N2 62.71(19) . . ?
O4 Dy1 N2 123.1(2) . . ?
O2 Dy1 N2 67.3(2) . . ?
O3 Dy1 O5 144.4(2) . . ?
O1 Dy1 O5 138.52(19) . . ?
O4 Dy1 O5 73.8(2) . . ?
O2 Dy1 O5 73.69(16) . . ?
N2 Dy1 O5 128.39(19) . . ?
O3 Dy1 N13 130.8(2) . . ?
O1 Dy1 N13 67.7(2) . . ?
O4 Dy1 N13 122.7(2) . . ?
O2 Dy1 N13 62.27(19) . . ?
N2 Dy1 N13 114.2(2) . . ?
O5 Dy1 N13 72.45(19) . . ?
O3 Dy1 N1 88.74(19) . . ?
O1 Dy1 N1 125.26(16) . . ?
O4 Dy1 N1 75.25(17) . . ?
O2 Dy1 N1 81.59(16) . . ?
N2 Dy1 N1 62.56(18) . . ?
O5 Dy1 N1 79.79(15) . . ?
N13 Dy1 N1 139.07(19) . . ?
O3 Dy1 N12 80.3(2) . . ?
O1 Dy1 N12 78.48(19) . . ?
O4 Dy1 N12 75.0(2) . . ?
O2 Dy1 N12 124.5(2) . . ?
N2 Dy1 N12 136.7(2) . . ?
O5 Dy1 N12 93.18(18) . . ?
N13 Dy1 N12 62.3(2) . . ?
N1 Dy1 N12 150.21(19) . . ?
C19 N8 C23 120.0 . . ?
C19 N8 Fe1 127.5(3) . . ?
C23 N8 Fe1 112.2(3) . . ?
C20 C19 N8 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C22 C23 N8 120.0 . . ?
C22 C23 C24 125.1(5) . . ?
N8 C23 C24 114.8(5) . . ?
N9 C24 C23 113.0(7) . . ?
N10 C25 N11 116.7(7) . . ?
N10 C25 C26 121.4(7) . . ?
N11 C25 C26 122.0(7) . . ?
C27 C26 C25 117.8(7) . . ?
C26 C27 C28 121.9(7) . . ?
C27 C28 C29 117.4(7) . . ?
C27 C28 C36 121.3(7) . 6_664 ?
C29 C28 C36 121.3(7) . 6_664 ?
N11 C29 C28 120.9(6) . . ?
N12 C30 C31 123.0(10) . . ?
C30 C31 C32 120.6(10) . . ?
C31 C32 C33 117.9(10) . . ?
C34 C33 C32 117.8(11) . . ?
C33 C34 N12 123.8(9) . . ?
C33 C34 C35 120.8(9) . . ?
N12 C34 C35 115.2(7) . . ?
N13 C35 C34 118.3(8) . . ?
O2 C36 N14 118.8(7) . . ?
O2 C36 C28 119.3(6) . 6_664 ?
N14 C36 C28 121.9(7) . 6_664 ?
N6 Fe1 N9 179.5(3) . . ?
N6 Fe1 N8 99.1(2) . . ?
N9 Fe1 N8 80.5(2) . . ?
N6 Fe1 N7 79.6(2) . . ?
N9 Fe1 N7 100.1(2) . . ?
N8 Fe1 N7 92.1(2) . . ?
N6 Fe1 N11 100.4(3) . . ?
N9 Fe1 N11 80.0(3) . . ?
N8 Fe1 N11 160.5(2) . . ?
N7 Fe1 N11 90.5(2) . . ?
N6 Fe1 N4 80.9(2) . . ?
N9 Fe1 N4 99.4(3) . . ?
N8 Fe1 N4 89.8(2) . . ?
N7 Fe1 N4 160.5(2) . . ?
N11 Fe1 N4 94.1(2) . . ?
C6 N2 N3 118.7(7) . . ?
C6 N2 Dy1 123.4(6) . . ?
N3 N2 Dy1 117.9(5) . . ?
C7 N3 N2 113.5(6) . . ?
C9 N4 C10 120.2(6) . . ?
C9 N4 Fe1 127.6(5) . . ?
C10 N4 Fe1 112.0(5) . . ?
C10 N5 N6 114.2(7) . . ?
C13 N6 N5 123.6(7) . . ?
C13 N6 Fe1 119.6(6) . . ?
N5 N6 Fe1 116.7(5) . . ?
C18 N7 C14 117.5(6) . . ?
C18 N7 Fe1 127.2(5) . . ?
C14 N7 Fe1 115.2(5) . . ?
C24 N9 N10 123.9(7) . . ?
C24 N9 Fe1 119.5(6) . . ?
N10 N9 Fe1 116.7(5) . . ?
C25 N10 N9 113.9(6) . . ?
C29 N11 C25 120.0(6) . . ?
C29 N11 Fe1 127.3(5) . . ?
C25 N11 Fe1 112.7(5) . . ?
C30 N12 C34 116.7(8) . . ?
C30 N12 Dy1 123.8(6) . . ?
C34 N12 Dy1 119.5(5) . . ?
C35 N13 N14 117.9(7) . . ?
C35 N13 Dy1 124.7(6) . . ?
N14 N13 Dy1 117.1(5) . . ?
C36 N14 N13 116.0(7) . . ?
C7 O1 Dy1 123.1(5) . . ?
C36 O2 Dy1 125.6(4) . . ?

_refine_diff_density_max         6.802
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.186

_shelxl_version_number           2014-3




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 -0.010 -0.003 -0.003 7414 933 ' '
2 0.018 0.029 0.645 17 8 ' '
3 0.518 0.029 0.855 17 10 ' '
4 0.779 0.232 0.605 17 8 ' '
5 0.279 0.232 0.895 17 10 ' '
6 0.221 0.268 0.605 17 9 ' '
7 0.721 0.268 0.895 17 11 ' '
8 0.982 0.471 0.645 17 9 ' '
9 0.482 0.471 0.855 17 11 ' '
10 0.518 0.529 0.145 17 8 ' '
11 0.018 0.529 0.355 17 10 ' '
12 0.279 0.732 0.105 17 8 ' '
13 0.779 0.732 0.395 17 10 ' '
14 0.721 0.768 0.105 17 9 ' '
15 0.221 0.768 0.395 17 11 ' '
16 0.482 0.971 0.145 17 9 ' '
17 0.982 0.971 0.355 17 11 ' '
_platon_squeeze_details          
;
;
