# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 1919861'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H62 Dy4 N9 O19, O H, 6(C2 H3 N), 0.5H2O'
_chemical_formula_sum            'C74 H82 Dy4 N15 O20.50'
_chemical_formula_weight         2159.54

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

_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                   14.6108(6)
_cell_length_b                   17.6065(9)
_cell_length_c                   31.2383(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.693(2)
_cell_angle_gamma                90
_cell_volume                     7963.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      3.0321
_cell_measurement_theta_max      25.3256

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_F_000             4236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    3.790
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43372
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             13903
_reflns_number_gt                9219
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0010P)²+110.4092P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13903
_refine_ls_number_parameters     968
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7422(9) 0.0388(7) 0.3807(4) 0.046(4) Uani 1 1 d . . . . .
C2 C 0.7076(11) 0.0854(8) 0.4125(5) 0.059(4) Uani 1 1 d . . . . .
H2 H 0.6707 0.1282 0.4033 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7260(12) 0.0702(9) 0.4564(5) 0.072(5) Uani 1 1 d . . . . .
H3 H 0.7026 0.1027 0.4767 0.086 Uiso 1 1 calc R U . . .
C4 C 0.7800(12) 0.0059(9) 0.4708(5) 0.074(5) Uani 1 1 d . . . . .
H4 H 0.7964 -0.0036 0.5008 0.089 Uiso 1 1 calc R U . . .
C5 C 0.8084(10) -0.0426(8) 0.4404(4) 0.057(4) Uani 1 1 d . . . . .
H5 H 0.8420 -0.0870 0.4500 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7892(8) -0.0284(7) 0.3963(4) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.8162(7) -0.0875(6) 0.3668(4) 0.029(3) Uani 1 1 d . . . . .
H7 H 0.8490 -0.1303 0.3794 0.035 Uiso 1 1 calc R U . . .
C8 C 0.8281(8) -0.1538(6) 0.3041(4) 0.031(3) Uani 1 1 d . . . . .
H8 H 0.8860 -0.1741 0.3210 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8462(7) -0.1342(7) 0.2597(4) 0.031(3) Uani 1 1 d . U . . .
H9A H 0.9049 -0.1056 0.2612 0.038 Uiso 1 1 calc R U . . .
H9B H 0.8527 -0.1814 0.2431 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7543(9) -0.2118(7) 0.3028(4) 0.049(4) Uani 1 1 d . . . . .
H10A H 0.7398 -0.2210 0.3324 0.059 Uiso 1 1 calc R U . . .
H10B H 0.6977 -0.1927 0.2851 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9686(7) -0.1242(7) 0.1710(3) 0.029(3) Uani 1 1 d . . . . .
C12 C 1.0622(8) -0.1042(7) 0.1774(4) 0.036(3) Uani 1 1 d . . . . .
H12 H 1.0783 -0.0522 0.1819 0.043 Uiso 1 1 calc R U . . .
C13 C 1.1313(8) -0.1568(7) 0.1775(4) 0.043(3) Uani 1 1 d . . . . .
H13 H 1.1939 -0.1409 0.1828 0.051 Uiso 1 1 calc R U . . .
C14 C 1.1109(8) -0.2337(7) 0.1697(5) 0.047(4) Uani 1 1 d . . . . .
H14 H 1.1584 -0.2702 0.1690 0.057 Uiso 1 1 calc R U . . .
C15 C 1.0201(7) -0.2539(6) 0.1632(4) 0.036(3) Uani 1 1 d . . . . .
H15 H 1.0053 -0.3059 0.1579 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9469(8) -0.2020(6) 0.1639(4) 0.030(3) Uani 1 1 d . . . . .
C17 C 0.8552(7) -0.2319(6) 0.1545(3) 0.026(3) Uani 1 1 d . . . . .
H17 H 0.8497 -0.2849 0.1493 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6930(7) -0.2380(6) 0.1421(4) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.7055 -0.2837 0.1247 0.040 Uiso 1 1 calc R U . . .
C19 C 0.6239(7) -0.1892(7) 0.1156(3) 0.033(3) Uani 1 1 d . . . . .
H19A H 0.6412 -0.1830 0.0862 0.040 Uiso 1 1 calc R U . . .
H19B H 0.5622 -0.2133 0.1130 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6568(8) -0.2639(7) 0.1829(4) 0.040(3) Uani 1 1 d . . . . .
H20A H 0.6567 -0.2209 0.2033 0.048 Uiso 1 1 calc R U . . .
H20B H 0.5926 -0.2827 0.1759 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3367(8) -0.1369(7) 0.0844(4) 0.037(3) Uani 1 1 d . . . . .
C22 C 0.3199(9) -0.2060(7) 0.0612(4) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.3701 -0.2382 0.0571 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2301(10) -0.2268(8) 0.0445(4) 0.051(4) Uani 1 1 d . . . . .
H23 H 0.2205 -0.2722 0.0280 0.061 Uiso 1 1 calc R U . . .
C24 C 0.1569(10) -0.1843(8) 0.0512(4) 0.050(4) Uani 1 1 d . . . . .
H24 H 0.0963 -0.1996 0.0395 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1698(8) -0.1188(8) 0.0751(4) 0.045(4) Uani 1 1 d . . . . .
H25 H 0.1176 -0.0898 0.0803 0.054 Uiso 1 1 calc R U . . .
C26 C 0.2584(7) -0.0938(7) 0.0918(4) 0.030(3) Uani 1 1 d . . . . .
C27 C 0.2667(8) -0.0237(7) 0.1166(4) 0.033(3) Uani 1 1 d . U . . .
H27 H 0.2108 0.0014 0.1204 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3281(8) 0.0767(7) 0.1588(5) 0.047(4) Uani 1 1 d . . . . .
H28 H 0.2685 0.1018 0.1474 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4069(7) 0.1282(7) 0.1549(4) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.4005 0.1493 0.1253 0.048 Uiso 1 1 calc R U . . .
H29B H 0.4055 0.1711 0.1753 0.048 Uiso 1 1 calc R U . . .
C30 C 0.3297(9) 0.0560(8) 0.2075(4) 0.049(4) Uani 1 1 d . . . . .
H30A H 0.3880 0.0292 0.2178 0.059 Uiso 1 1 calc R U . . .
H30B H 0.3282 0.1034 0.2245 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5548(8) 0.2771(6) 0.1194(4) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.5459(9) 0.3061(7) 0.0769(4) 0.041(3) Uani 1 1 d . . . . .
H32 H 0.5783 0.2822 0.0561 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4911(9) 0.3684(7) 0.0649(5) 0.053(4) Uani 1 1 d . . . . .
H33 H 0.4878 0.3876 0.0363 0.063 Uiso 1 1 calc R U . . .
C34 C 0.4422(10) 0.4026(8) 0.0932(5) 0.055(4) Uani 1 1 d . . . . .
H34 H 0.4028 0.4443 0.0843 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4499(8) 0.3767(7) 0.1349(4) 0.045(3) Uani 1 1 d . . . . .
H35 H 0.4168 0.4022 0.1548 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5046(7) 0.3141(6) 0.1493(4) 0.034(3) Uani 1 1 d . . . . .
C37 C 0.5161(7) 0.2965(6) 0.1948(4) 0.028(3) Uani 1 1 d . . . . .
H37 H 0.4866 0.3297 0.2127 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5682(7) 0.2376(6) 0.2617(4) 0.031(3) Uani 1 1 d . . . . .
H38 H 0.5110 0.2606 0.2706 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5738(11) 0.1583(8) 0.2758(4) 0.056(4) Uani 1 1 d . . . . .
H39A H 0.5149 0.1318 0.2662 0.068 Uiso 1 1 calc R U . . .
H39B H 0.5863 0.1555 0.3077 0.068 Uiso 1 1 calc R U . . .
C40 C 0.6509(8) 0.2854(6) 0.2807(4) 0.040(3) Uani 1 1 d . . . . .
H40A H 0.6546 0.2841 0.3125 0.049 Uiso 1 1 calc R U . . .
H40B H 0.7076 0.2609 0.2731 0.049 Uiso 1 1 calc R U . . .
C41 C 0.8338(8) -0.0889(8) 0.0712(4) 0.043(3) Uani 1 1 d . . . . .
H41 H 0.8586 -0.1311 0.0878 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8594(8) -0.0784(7) 0.0313(4) 0.045(3) Uani 1 1 d . . . . .
H42 H 0.9005 -0.1129 0.0203 0.054 Uiso 1 1 calc R U . . .
C43 C 0.8245(8) -0.0166(8) 0.0070(4) 0.047(4) Uani 1 1 d . . . . .
H43 H 0.8398 -0.0081 -0.0212 0.057 Uiso 1 1 calc R U . . .
C44 C 0.7667(7) 0.0323(7) 0.0251(4) 0.033(3) Uani 1 1 d . . . . .
H44 H 0.7438 0.0764 0.0098 0.040 Uiso 1 1 calc R U . . .
C45 C 0.7424(7) 0.0173(6) 0.0650(3) 0.022(2) Uani 1 1 d . . . . .
C46 C 0.6741(6) 0.0668(5) 0.0850(3) 0.016(2) Uani 1 1 d . U . . .
C47 C 0.5839(7) 0.0799(6) 0.0565(4) 0.028(3) Uani 1 1 d . . . . .
C48 C 0.5762(8) 0.1323(6) 0.0229(4) 0.030(3) Uani 1 1 d . . . . .
H48 H 0.6279 0.1625 0.0183 0.037 Uiso 1 1 calc R U . . .
C49 C 0.4941(8) 0.1405(7) -0.0036(4) 0.032(3) Uani 1 1 d . . . . .
H49 H 0.4884 0.1757 -0.0268 0.038 Uiso 1 1 calc R U . . .
C50 C 0.4201(8) 0.0967(6) 0.0042(3) 0.029(3) Uani 1 1 d . . . . .
H50 H 0.3627 0.1009 -0.0139 0.035 Uiso 1 1 calc R U . . .
C51 C 0.4301(8) 0.0465(7) 0.0384(4) 0.033(3) Uani 1 1 d . U . . .
H51 H 0.3783 0.0174 0.0442 0.040 Uiso 1 1 calc R U . . .
C52 C 0.9575(8) 0.0386(6) 0.3183(4) 0.035(3) Uani 1 1 d . U . . .
H52 H 0.9310 0.0260 0.3436 0.043 Uiso 1 1 calc R U . . .
C53 C 1.0514(8) 0.0369(6) 0.3209(4) 0.043(3) Uani 1 1 d . . . . .
H53 H 1.0891 0.0260 0.3474 0.052 Uiso 1 1 calc R U . . .
C54 C 1.0893(8) 0.0516(7) 0.2837(4) 0.040(3) Uani 1 1 d . . . . .
H54 H 1.1542 0.0490 0.2836 0.049 Uiso 1 1 calc R U . . .
C55 C 1.0315(8) 0.0701(7) 0.2468(4) 0.036(3) Uani 1 1 d . . . . .
H55 H 1.0564 0.0805 0.2208 0.044 Uiso 1 1 calc R U . . .
C56 C 0.9373(7) 0.0734(6) 0.2474(4) 0.027(3) Uani 1 1 d . . . . .
C57 C 0.8721(6) 0.0981(5) 0.2088(3) 0.014(2) Uani 1 1 d . U . . .
C58 C 0.8631(7) 0.1843(6) 0.2071(3) 0.020(2) Uani 1 1 d . . . . .
C59 C 0.9362(9) 0.2313(7) 0.2179(5) 0.051(4) Uani 1 1 d . . . . .
H59 H 0.9954 0.2106 0.2275 0.061 Uiso 1 1 calc R U . . .
C60 C 0.9245(9) 0.3102(8) 0.2148(5) 0.066(5) Uani 1 1 d . . . . .
H60 H 0.9759 0.3431 0.2216 0.079 Uiso 1 1 calc R U . . .
C61 C 0.8382(8) 0.3395(7) 0.2021(4) 0.037(3) Uani 1 1 d . . . . .
H61 H 0.8280 0.3928 0.2007 0.044 Uiso 1 1 calc R U . . .
C62 C 0.7680(8) 0.2898(7) 0.1914(4) 0.039(3) Uani 1 1 d . . . . .
H62 H 0.7085 0.3095 0.1813 0.047 Uiso 1 1 calc R U . . .
C63 C 0.9693(14) 0.1274(15) 0.0776(6) 0.163(10) Uani 1 1 d D U . . .
H63A H 0.9884 0.0806 0.0642 0.245 Uiso 1 1 calc R U . . .
H63B H 0.9611 0.1679 0.0559 0.245 Uiso 1 1 calc R U . . .
H63C H 0.9109 0.1186 0.0890 0.245 Uiso 1 1 calc R U . . .
C64 C 1.0398(14) 0.1494(15) 0.1125(6) 0.148(10) Uani 1 1 d D U . . .
C65 C 0.6404(18) 0.5597(15) 0.0501(11) 0.239(16) Uani 1 1 d D U . . .
H65A H 0.6123 0.5113 0.0399 0.359 Uiso 1 1 calc R U . . .
H65B H 0.6797 0.5516 0.0777 0.359 Uiso 1 1 calc R U . . .
H65C H 0.6779 0.5793 0.0288 0.359 Uiso 1 1 calc R U . . .
C66 C 0.5684(16) 0.6139(14) 0.0560(9) 0.153(10) Uani 1 1 d D U . . .
C67 C 0.5952(13) 0.5199(12) 0.1818(6) 0.130(8) Uani 1 1 d D U . . .
H67A H 0.6231 0.5603 0.2008 0.195 Uiso 1 1 calc R U . . .
H67B H 0.5733 0.4792 0.1992 0.195 Uiso 1 1 calc R U . . .
H67C H 0.5431 0.5406 0.1622 0.195 Uiso 1 1 calc R U . . .
C68 C 0.6636(12) 0.4898(11) 0.1567(6) 0.093(6) Uani 1 1 d D U . . .
C69 C 0.1946(14) 0.8239(13) 0.4201(8) 0.154(10) Uani 1 1 d D U . . .
H69A H 0.1788 0.7743 0.4068 0.231 Uiso 1 1 calc R U . . .
H69B H 0.2229 0.8167 0.4500 0.231 Uiso 1 1 calc R U . . .
H69C H 0.2381 0.8501 0.4039 0.231 Uiso 1 1 calc R U . . .
C70 C 0.1114(14) 0.8691(14) 0.4193(10) 0.162(11) Uani 1 1 d D U . . .
Dy1 Dy 0.73187(4) 0.01613(3) 0.27437(2) 0.02499(14) Uani 1 1 d . . . . .
Dy2 Dy 0.75087(3) -0.05684(3) 0.16656(2) 0.02212(13) Uani 1 1 d . . . . .
Dy3 Dy 0.50752(3) -0.02897(3) 0.13455(2) 0.02338(13) Uani 1 1 d . . . . .
Dy4 Dy 0.63973(3) 0.13094(3) 0.18353(2) 0.02227(13) Uani 1 1 d . . . . .
N1 N 0.7988(6) -0.0856(5) 0.3257(3) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.7800(6) -0.1941(5) 0.1524(3) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.3416(6) 0.0074(5) 0.1338(3) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.5616(6) 0.2411(5) 0.2140(3) 0.032(2) Uani 1 1 d . . . . .
N5 N 0.7755(6) -0.0429(5) 0.0882(3) 0.032(2) Uani 1 1 d . . . . .
N6 N 0.5124(6) 0.0377(5) 0.0643(3) 0.024(2) Uani 1 1 d . . . . .
N7 N 0.8997(6) 0.0568(5) 0.2828(3) 0.026(2) Uani 1 1 d . . . . .
N8 N 0.7783(6) 0.2141(5) 0.1944(3) 0.030(2) Uani 1 1 d . . . . .
N9 N 0.5673(8) -0.0449(6) 0.2260(4) 0.053(3) Uani 1 1 d . . . . .
N10 N 1.0931(10) 0.1669(9) 0.1434(5) 0.110(6) Uani 1 1 d D U . . .
N11 N 0.5093(16) 0.6596(13) 0.0539(8) 0.185(10) Uani 1 1 d D U . . .
N12 N 0.7160(12) 0.4687(11) 0.1339(6) 0.134(7) Uani 1 1 d D U . . .
N13 N 0.0504(16) 0.9130(14) 0.4168(9) 0.201(11) Uani 1 1 d D U . . .
O1 O 0.7214(6) 0.0553(5) 0.3403(2) 0.042(2) Uani 1 1 d . . . . .
O2 O 0.7727(5) -0.0892(4) 0.2377(2) 0.0256(17) Uani 1 1 d . . . . .
O3 O 0.7819(7) -0.2820(5) 0.2848(3) 0.061(3) Uani 1 1 d . . . . .
H3A H 0.8203 -0.3026 0.3042 0.073 Uiso 1 1 d R U . . .
O4 O 0.9049(5) -0.0713(4) 0.1709(2) 0.0309(19) Uani 1 1 d . . . . .
O5 O 0.6210(5) -0.1158(4) 0.1362(2) 0.0305(19) Uani 1 1 d . . . . .
O6 O 0.7153(7) -0.3237(5) 0.2022(3) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.7362 -0.3109 0.2279 0.071 Uiso 1 1 d R U . . .
O7 O 0.4221(5) -0.1175(4) 0.0988(2) 0.0332(19) Uani 1 1 d . . . . .
O8 O 0.4932(5) 0.0900(4) 0.1638(2) 0.0267(18) Uani 1 1 d . . . . .
O9 O 0.2529(6) 0.0088(6) 0.2149(3) 0.068(3) Uani 1 1 d . . . . .
H9 H 0.2508 -0.0285 0.1980 0.103 Uiso 1 1 d R U . . .
O10 O 0.6076(5) 0.2169(4) 0.1299(2) 0.0279(18) Uani 1 1 d . . . . .
O11 O 0.6501(6) 0.1227(4) 0.2562(2) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.6512(6) 0.3650(5) 0.2670(3) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.6203 0.3605 0.2421 0.082 Uiso 1 1 d R U . . .
O13 O 0.6583(4) 0.0412(4) 0.1265(2) 0.0218(16) Uani 1 1 d . . . . .
O14 O 0.7241(5) 0.1388(4) 0.0907(2) 0.0273(18) Uani 1 1 d . . . . .
H14A H 0.6876 0.1735 0.0958 0.041 Uiso 1 1 d R U . . .
O15 O 0.7843(5) 0.0645(4) 0.2078(2) 0.0276(18) Uani 1 1 d . . . . .
O16 O 0.9077(5) 0.0806(4) 0.1695(2) 0.034(2) Uani 1 1 d . . . . .
H16 H 0.9253 0.0352 0.1699 0.051 Uiso 1 1 d R U . . .
O17 O 0.6238(4) -0.0088(4) 0.2033(2) 0.0200(16) Uani 1 1 d . . . . .
O18 O 0.5869(5) -0.0466(4) 0.2670(2) 0.0296(18) Uani 1 1 d . U . . .
O19 O 0.4953(5) -0.0737(4) 0.2043(2) 0.0306(19) Uani 1 1 d . . . . .
O20 O 0.9829(18) 0.6318(15) 0.0492(8) 0.278(12) Uani 1 1 d . U . . .
H20C H 1.0002 0.5857 0.0500 0.334 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.289(15) . ?
C1 C6 1.422(18) . ?
C1 C2 1.433(18) . ?
C2 C3 1.387(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.42(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.479(17) . ?
C7 N1 1.276(13) . ?
C7 H7 0.9500 . ?
C8 N1 1.469(14) . ?
C8 C10 1.481(16) . ?
C8 C9 1.489(15) . ?
C8 H8 1.0000 . ?
C9 O2 1.433(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.437(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O4 1.317(12) . ?
C11 C12 1.401(15) . ?
C11 C16 1.415(15) . ?
C12 C13 1.370(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.433(14) . ?
C17 N2 1.278(12) . ?
C17 H17 0.9500 . ?
C18 N2 1.485(13) . ?
C18 C19 1.490(14) . ?
C18 C20 1.516(16) . ?
C18 H18 1.0000 . ?
C19 O5 1.446(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.437(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 O7 1.313(13) . ?
C21 C26 1.418(16) . ?
C21 C22 1.419(16) . ?
C22 C23 1.394(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.346(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.453(16) . ?
C27 N3 1.277(13) . ?
C27 H27 0.9500 . ?
C28 N3 1.477(14) . ?
C28 C29 1.484(16) . ?
C28 C30 1.561(17) . ?
C28 H28 1.0000 . ?
C29 O8 1.423(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O9 1.440(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O10 1.327(12) . ?
C31 C32 1.412(17) . ?
C31 C36 1.421(17) . ?
C32 C33 1.381(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.350(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.443(16) . ?
C37 N4 1.282(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.463(16) . ?
C38 N4 1.483(14) . ?
C38 C40 1.526(15) . ?
C38 H38 1.0000 . ?
C39 O11 1.481(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O12 1.466(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N5 1.336(15) . ?
C41 C42 1.361(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(15) . ?
C44 H44 0.9500 . ?
C45 N5 1.336(13) . ?
C45 C46 1.520(14) . ?
C46 O13 1.420(11) . ?
C46 O14 1.462(11) . ?
C46 C47 1.506(13) . ?
C47 N6 1.331(13) . ?
C47 C48 1.390(15) . ?
C48 C49 1.371(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.375(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(14) . ?
C50 H50 0.9500 . ?
C51 N6 1.364(13) . ?
C51 H51 0.9500 . ?
C52 N7 1.341(13) . ?
C52 C53 1.364(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(15) . ?
C55 H55 0.9500 . ?
C56 N7 1.332(13) . ?
C56 C57 1.496(13) . ?
C57 O15 1.410(11) . ?
C57 O16 1.430(12) . ?
C57 C58 1.524(13) . ?
C58 N8 1.355(13) . ?
C58 C59 1.357(15) . ?
C59 C60 1.401(18) . ?
C59 H59 0.9500 . ?
C60 C61 1.372(17) . ?
C60 H60 0.9500 . ?
C61 C62 1.355(15) . ?
C61 H61 0.9500 . ?
C62 N8 1.343(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.4505(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N10 1.196(8) . ?
C65 C66 1.4504(10) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N11 1.176(9) . ?
C67 C68 1.4502(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N12 1.173(9) . ?
C69 C70 1.4502(10) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N13 1.174(9) . ?
Dy1 O1 2.198(8) . ?
Dy1 O11 2.256(7) . ?
Dy1 O2 2.300(7) . ?
Dy1 O18 2.372(7) . ?
Dy1 O15 2.462(7) . ?
Dy1 N1 2.512(9) . ?
Dy1 N7 2.534(8) . ?
Dy1 O17 2.584(7) . ?
Dy2 O4 2.250(7) . ?
Dy2 O5 2.258(7) . ?
Dy2 O2 2.274(7) . ?
Dy2 O13 2.435(6) . ?
Dy2 O17 2.459(7) . ?
Dy2 N2 2.504(9) . ?
Dy2 O15 2.509(7) . ?
Dy2 N5 2.533(9) . ?
Dy3 O7 2.206(7) . ?
Dy3 O5 2.250(7) . ?
Dy3 O8 2.306(7) . ?
Dy3 O19 2.347(7) . ?
Dy3 N6 2.499(9) . ?
Dy3 N3 2.505(9) . ?
Dy3 O13 2.568(6) . ?
Dy3 O17 2.578(7) . ?
Dy4 O11 2.259(8) . ?
Dy4 O10 2.260(7) . ?
Dy4 O8 2.264(7) . ?
Dy4 O13 2.424(7) . ?
Dy4 O15 2.444(7) . ?
Dy4 N8 2.485(8) . ?
Dy4 N4 2.501(9) . ?
Dy4 O17 2.554(7) . ?
N9 O18 1.272(12) . ?
N9 O19 1.278(12) . ?
N9 O17 1.323(12) . ?
O3 H3A 0.8498 . ?
O6 H6 0.8499 . ?
O9 H9 0.8400 . ?
O12 H12A 0.8500 . ?
O14 H14A 0.8398 . ?
O16 H16 0.8399 . ?
O20 H20C 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 124.3(12) . . ?
O1 C1 C2 119.4(13) . . ?
C6 C1 C2 115.9(13) . . ?
C3 C2 C1 122.4(15) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 119.5(14) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.8(13) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.0(14) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 121.0(13) . . ?
C5 C6 C7 117.1(12) . . ?
C1 C6 C7 121.8(11) . . ?
N1 C7 C6 125.1(11) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 C10 108.7(10) . . ?
N1 C8 C9 109.6(9) . . ?
C10 C8 C9 110.6(10) . . ?
N1 C8 H8 109.3 . . ?
C10 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
O2 C9 C8 111.2(9) . . ?
O2 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
O2 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 C8 111.3(11) . . ?
O3 C10 H10A 109.4 . . ?
C8 C10 H10A 109.4 . . ?
O3 C10 H10B 109.4 . . ?
C8 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O4 C11 C12 119.9(10) . . ?
O4 C11 C16 122.7(10) . . ?
C12 C11 C16 117.4(10) . . ?
C13 C12 C11 122.3(11) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 120.9(11) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 117.4(11) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C16 123.6(11) . . ?
C14 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C11 118.4(10) . . ?
C15 C16 C17 116.7(10) . . ?
C11 C16 C17 124.8(10) . . ?
N2 C17 C16 126.4(10) . . ?
N2 C17 H17 116.8 . . ?
C16 C17 H17 116.8 . . ?
N2 C18 C19 108.5(9) . . ?
N2 C18 C20 111.0(9) . . ?
C19 C18 C20 110.7(10) . . ?
N2 C18 H18 108.9 . . ?
C19 C18 H18 108.9 . . ?
C20 C18 H18 108.9 . . ?
O5 C19 C18 109.1(8) . . ?
O5 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
O5 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O6 C20 C18 108.6(10) . . ?
O6 C20 H20A 110.0 . . ?
C18 C20 H20A 110.0 . . ?
O6 C20 H20B 110.0 . . ?
C18 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O7 C21 C26 123.7(11) . . ?
O7 C21 C22 119.3(12) . . ?
C26 C21 C22 117.0(11) . . ?
C23 C22 C21 120.4(12) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 121.6(13) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.9(12) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 121.3(13) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 119.8(12) . . ?
C25 C26 C27 118.2(11) . . ?
C21 C26 C27 122.0(10) . . ?
N3 C27 C26 126.5(11) . . ?
N3 C27 H27 116.8 . . ?
C26 C27 H27 116.8 . . ?
N3 C28 C29 107.5(10) . . ?
N3 C28 C30 109.8(11) . . ?
C29 C28 C30 108.2(10) . . ?
N3 C28 H28 110.4 . . ?
C29 C28 H28 110.4 . . ?
C30 C28 H28 110.4 . . ?
O8 C29 C28 111.9(11) . . ?
O8 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
O8 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
O9 C30 C28 112.4(10) . . ?
O9 C30 H30A 109.1 . . ?
C28 C30 H30A 109.1 . . ?
O9 C30 H30B 109.1 . . ?
C28 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
O10 C31 C32 119.9(12) . . ?
O10 C31 C36 122.5(11) . . ?
C32 C31 C36 117.6(10) . . ?
C33 C32 C31 121.1(13) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 121.1(13) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.4(12) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 122.6(13) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 118.1(12) . . ?
C35 C36 C37 118.2(12) . . ?
C31 C36 C37 123.2(10) . . ?
N4 C37 C36 127.4(11) . . ?
N4 C37 H37 116.3 . . ?
C36 C37 H37 116.3 . . ?
C39 C38 N4 109.6(10) . . ?
C39 C38 C40 113.5(10) . . ?
N4 C38 C40 108.0(10) . . ?
C39 C38 H38 108.5 . . ?
N4 C38 H38 108.5 . . ?
C40 C38 H38 108.5 . . ?
C38 C39 O11 107.1(11) . . ?
C38 C39 H39A 110.3 . . ?
O11 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
O11 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
O12 C40 C38 116.6(10) . . ?
O12 C40 H40A 108.1 . . ?
C38 C40 H40A 108.1 . . ?
O12 C40 H40B 108.1 . . ?
C38 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
N5 C41 C42 123.3(12) . . ?
N5 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C43 118.9(12) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 117.9(12) . . ?
C44 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C45 C44 C43 120.1(11) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
N5 C45 C44 121.9(10) . . ?
N5 C45 C46 116.3(9) . . ?
C44 C45 C46 121.9(9) . . ?
O13 C46 O14 107.5(7) . . ?
O13 C46 C47 110.6(8) . . ?
O14 C46 C47 108.8(8) . . ?
O13 C46 C45 112.8(8) . . ?
O14 C46 C45 101.7(7) . . ?
C47 C46 C45 114.6(8) . . ?
N6 C47 C48 121.4(10) . . ?
N6 C47 C46 116.9(10) . . ?
C48 C47 C46 121.6(10) . . ?
C49 C48 C47 120.1(11) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 118.7(11) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 H49 120.7 . . ?
C49 C50 C51 119.5(10) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
N6 C51 C50 121.6(10) . . ?
N6 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
N7 C52 C53 124.8(12) . . ?
N7 C52 H52 117.6 . . ?
C53 C52 H52 117.6 . . ?
C52 C53 C54 117.5(11) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 H53 121.3 . . ?
C55 C54 C53 118.7(11) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 120.0(12) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
N7 C56 C55 121.6(10) . . ?
N7 C56 C57 116.4(9) . . ?
C55 C56 C57 122.0(10) . . ?
O15 C57 O16 109.0(7) . . ?
O15 C57 C56 112.0(8) . . ?
O16 C57 C56 111.3(8) . . ?
O15 C57 C58 110.1(8) . . ?
O16 C57 C58 103.0(8) . . ?
C56 C57 C58 111.1(8) . . ?
N8 C58 C59 119.7(10) . . ?
N8 C58 C57 117.9(8) . . ?
C59 C58 C57 122.5(10) . . ?
C58 C59 C60 120.2(12) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 119.5(12) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C62 C61 C60 117.6(12) . . ?
C62 C61 H61 121.2 . . ?
C60 C61 H61 121.2 . . ?
N8 C62 C61 123.4(12) . . ?
N8 C62 H62 118.3 . . ?
C61 C62 H62 118.3 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N10 C64 C63 175(3) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N11 C66 C65 170(3) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N12 C68 C67 175(2) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N13 C70 C69 171(3) . . ?
O1 Dy1 O11 82.8(3) . . ?
O1 Dy1 O2 140.9(3) . . ?
O11 Dy1 O2 135.2(3) . . ?
O1 Dy1 O18 93.7(3) . . ?
O11 Dy1 O18 85.8(3) . . ?
O2 Dy1 O18 82.2(3) . . ?
O1 Dy1 O15 138.7(3) . . ?
O11 Dy1 O15 73.4(3) . . ?
O2 Dy1 O15 74.2(2) . . ?
O18 Dy1 O15 116.9(2) . . ?
O1 Dy1 N1 72.3(3) . . ?
O11 Dy1 N1 154.3(3) . . ?
O2 Dy1 N1 68.8(3) . . ?
O18 Dy1 N1 89.8(3) . . ?
O15 Dy1 N1 130.3(3) . . ?
O1 Dy1 N7 90.1(3) . . ?
O11 Dy1 N7 105.3(3) . . ?
O2 Dy1 N7 88.1(3) . . ?
O18 Dy1 N7 168.7(3) . . ?
O15 Dy1 N7 65.4(2) . . ?
N1 Dy1 N7 81.2(3) . . ?
O1 Dy1 O17 138.4(3) . . ?
O11 Dy1 O17 71.5(2) . . ?
O2 Dy1 O17 66.7(2) . . ?
O18 Dy1 O17 53.3(2) . . ?
O15 Dy1 O17 63.6(2) . . ?
N1 Dy1 O17 124.6(3) . . ?
N7 Dy1 O17 127.5(2) . . ?
O4 Dy2 O5 138.7(3) . . ?
O4 Dy2 O2 84.5(3) . . ?
O5 Dy2 O2 107.2(3) . . ?
O4 Dy2 O13 126.4(2) . . ?
O5 Dy2 O13 74.4(2) . . ?
O2 Dy2 O13 132.5(2) . . ?
O4 Dy2 O17 145.3(2) . . ?
O5 Dy2 O17 73.1(2) . . ?
O2 Dy2 O17 69.3(2) . . ?
O13 Dy2 O17 66.0(2) . . ?
O4 Dy2 N2 73.1(3) . . ?
O5 Dy2 N2 68.6(3) . . ?
O2 Dy2 N2 85.8(3) . . ?
O13 Dy2 N2 133.6(2) . . ?
O17 Dy2 N2 124.8(2) . . ?
O4 Dy2 O15 86.6(2) . . ?
O5 Dy2 O15 134.6(2) . . ?
O2 Dy2 O15 73.7(2) . . ?
O13 Dy2 O15 73.6(2) . . ?
O17 Dy2 O15 64.8(2) . . ?
N2 Dy2 O15 152.5(2) . . ?
O4 Dy2 N5 78.4(3) . . ?
O5 Dy2 N5 81.9(3) . . ?
O2 Dy2 N5 161.6(3) . . ?
O13 Dy2 N5 64.8(3) . . ?
O17 Dy2 N5 129.1(2) . . ?
N2 Dy2 N5 82.7(3) . . ?
O15 Dy2 N5 111.8(3) . . ?
O7 Dy3 O5 84.1(3) . . ?
O7 Dy3 O8 140.2(3) . . ?
O5 Dy3 O8 135.5(2) . . ?
O7 Dy3 O19 97.2(3) . . ?
O5 Dy3 O19 84.2(3) . . ?
O8 Dy3 O19 85.1(3) . . ?
O7 Dy3 N6 88.1(3) . . ?
O5 Dy3 N6 103.4(3) . . ?
O8 Dy3 N6 86.3(3) . . ?
O19 Dy3 N6 171.2(3) . . ?
O7 Dy3 N3 72.2(3) . . ?
O5 Dy3 N3 152.0(3) . . ?
O8 Dy3 N3 68.4(3) . . ?
O19 Dy3 N3 84.3(3) . . ?
N6 Dy3 N3 90.7(3) . . ?
O7 Dy3 O13 136.5(3) . . ?
O5 Dy3 O13 71.9(2) . . ?
O8 Dy3 O13 74.1(2) . . ?
O19 Dy3 O13 115.2(2) . . ?
N6 Dy3 O13 64.0(2) . . ?
N3 Dy3 O13 135.9(3) . . ?
O7 Dy3 O17 141.7(2) . . ?
O5 Dy3 O17 70.9(2) . . ?
O8 Dy3 O17 68.2(2) . . ?
O19 Dy3 O17 52.9(2) . . ?
N6 Dy3 O17 125.0(2) . . ?
N3 Dy3 O17 120.2(3) . . ?
O13 Dy3 O17 62.4(2) . . ?
O11 Dy4 O10 140.1(3) . . ?
O11 Dy4 O8 100.8(3) . . ?
O10 Dy4 O8 85.2(3) . . ?
O11 Dy4 O13 134.3(2) . . ?
O10 Dy4 O13 85.6(2) . . ?
O8 Dy4 O13 77.7(2) . . ?
O11 Dy4 O15 73.7(3) . . ?
O10 Dy4 O15 129.5(2) . . ?
O8 Dy4 O15 132.7(2) . . ?
O13 Dy4 O15 74.9(2) . . ?
O11 Dy4 N8 87.5(3) . . ?
O10 Dy4 N8 77.9(3) . . ?
O8 Dy4 N8 161.4(3) . . ?
O13 Dy4 N8 108.4(3) . . ?
O15 Dy4 N8 65.5(3) . . ?
O11 Dy4 N4 68.9(3) . . ?
O10 Dy4 N4 72.7(3) . . ?
O8 Dy4 N4 83.5(3) . . ?
O13 Dy4 N4 152.4(3) . . ?
O15 Dy4 N4 132.2(3) . . ?
N8 Dy4 N4 84.0(3) . . ?
O11 Dy4 O17 72.1(2) . . ?
O10 Dy4 O17 143.8(2) . . ?
O8 Dy4 O17 69.3(2) . . ?
O13 Dy4 O17 64.7(2) . . ?
O15 Dy4 O17 64.3(2) . . ?
N8 Dy4 O17 129.3(3) . . ?
N4 Dy4 O17 126.5(3) . . ?
C7 N1 C8 114.1(9) . . ?
C7 N1 Dy1 132.0(8) . . ?
C8 N1 Dy1 113.8(7) . . ?
C17 N2 C18 116.4(9) . . ?
C17 N2 Dy2 131.1(7) . . ?
C18 N2 Dy2 112.3(6) . . ?
C27 N3 C28 114.2(9) . . ?
C27 N3 Dy3 132.0(8) . . ?
C28 N3 Dy3 113.8(6) . . ?
C37 N4 C38 117.4(10) . . ?
C37 N4 Dy4 130.3(8) . . ?
C38 N4 Dy4 112.3(6) . . ?
C41 N5 C45 118.0(10) . . ?
C41 N5 Dy2 120.3(8) . . ?
C45 N5 Dy2 120.8(7) . . ?
C47 N6 C51 118.7(9) . . ?
C47 N6 Dy3 122.5(7) . . ?
C51 N6 Dy3 116.5(7) . . ?
C56 N7 C52 117.2(10) . . ?
C56 N7 Dy1 118.5(6) . . ?
C52 N7 Dy1 120.8(7) . . ?
C62 N8 C58 119.6(9) . . ?
C62 N8 Dy4 119.6(7) . . ?
C58 N8 Dy4 120.5(7) . . ?
O18 N9 O19 125.7(11) . . ?
O18 N9 O17 118.6(10) . . ?
O19 N9 O17 115.7(10) . . ?
C1 O1 Dy1 144.0(8) . . ?
C9 O2 Dy2 127.2(6) . . ?
C9 O2 Dy1 115.7(6) . . ?
Dy2 O2 Dy1 105.9(3) . . ?
C10 O3 H3A 106.3 . . ?
C11 O4 Dy2 141.3(7) . . ?
C19 O5 Dy3 131.5(6) . . ?
C19 O5 Dy2 121.6(6) . . ?
Dy3 O5 Dy2 105.8(3) . . ?
C20 O6 H6 108.8 . . ?
C21 O7 Dy3 143.5(8) . . ?
C29 O8 Dy4 133.1(7) . . ?
C29 O8 Dy3 118.5(6) . . ?
Dy4 O8 Dy3 105.3(3) . . ?
C30 O9 H9 108.4 . . ?
C31 O10 Dy4 140.8(8) . . ?
C39 O11 Dy1 130.6(7) . . ?
C39 O11 Dy4 115.8(7) . . ?
Dy1 O11 Dy4 105.5(3) . . ?
C40 O12 H12A 99.0 . . ?
C46 O13 Dy4 120.8(5) . . ?
C46 O13 Dy2 123.2(5) . . ?
Dy4 O13 Dy2 101.1(2) . . ?
C46 O13 Dy3 119.3(5) . . ?
Dy4 O13 Dy3 93.4(2) . . ?
Dy2 O13 Dy3 91.9(2) . . ?
C46 O14 H14A 109.6 . . ?
C57 O15 Dy4 123.5(6) . . ?
C57 O15 Dy1 120.8(5) . . ?
Dy4 O15 Dy1 94.3(2) . . ?
C57 O15 Dy2 118.8(6) . . ?
Dy4 O15 Dy2 98.5(2) . . ?
Dy1 O15 Dy2 94.5(2) . . ?
C57 O16 H16 109.7 . . ?
N9 O17 Dy2 130.5(6) . . ?
N9 O17 Dy4 132.6(6) . . ?
Dy2 O17 Dy4 96.9(2) . . ?
N9 O17 Dy3 89.6(6) . . ?
Dy2 O17 Dy3 91.1(2) . . ?
Dy4 O17 Dy3 90.2(2) . . ?
N9 O17 Dy1 88.4(6) . . ?
Dy2 O17 Dy1 92.7(2) . . ?
Dy4 O17 Dy1 88.8(2) . . ?
Dy3 O17 Dy1 176.2(3) . . ?
N9 O18 Dy1 99.5(7) . . ?
N9 O19 Dy3 101.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.0(13) . . . . ?
C6 C1 C2 C3 6(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 C7 -175.0(13) . . . . ?
O1 C1 C6 C5 -179.4(12) . . . . ?
C2 C1 C6 C5 -6.6(18) . . . . ?
O1 C1 C6 C7 -2.1(19) . . . . ?
C2 C1 C6 C7 170.6(11) . . . . ?
C5 C6 C7 N1 175.6(11) . . . . ?
C1 C6 C7 N1 -1.7(18) . . . . ?
N1 C8 C9 O2 -46.9(12) . . . . ?
C10 C8 C9 O2 73.0(12) . . . . ?
N1 C8 C10 O3 -175.9(9) . . . . ?
C9 C8 C10 O3 63.7(13) . . . . ?
O4 C11 C12 C13 -179.5(11) . . . . ?
C16 C11 C12 C13 -0.8(18) . . . . ?
C11 C12 C13 C14 2(2) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C11 1.1(19) . . . . ?
C14 C15 C16 C17 177.2(12) . . . . ?
O4 C11 C16 C15 178.0(11) . . . . ?
C12 C11 C16 C15 -0.7(17) . . . . ?
O4 C11 C16 C17 2.2(18) . . . . ?
C12 C11 C16 C17 -176.5(11) . . . . ?
C15 C16 C17 N2 -178.2(11) . . . . ?
C11 C16 C17 N2 -2.3(19) . . . . ?
N2 C18 C19 O5 -48.8(12) . . . . ?
C20 C18 C19 O5 73.2(12) . . . . ?
N2 C18 C20 O6 -72.3(12) . . . . ?
C19 C18 C20 O6 167.1(9) . . . . ?
O7 C21 C22 C23 -178.1(11) . . . . ?
C26 C21 C22 C23 3.9(17) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 0(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C24 C25 C26 C21 -0.4(18) . . . . ?
C24 C25 C26 C27 179.7(11) . . . . ?
O7 C21 C26 C25 179.7(11) . . . . ?
C22 C21 C26 C25 -2.4(16) . . . . ?
O7 C21 C26 C27 -0.4(18) . . . . ?
C22 C21 C26 C27 177.6(10) . . . . ?
C25 C26 C27 N3 -179.4(11) . . . . ?
C21 C26 C27 N3 0.7(18) . . . . ?
N3 C28 C29 O8 -49.4(13) . . . . ?
C30 C28 C29 O8 69.2(13) . . . . ?
N3 C28 C30 O9 -65.6(13) . . . . ?
C29 C28 C30 O9 177.3(10) . . . . ?
O10 C31 C32 C33 179.7(11) . . . . ?
C36 C31 C32 C33 0.6(17) . . . . ?
C31 C32 C33 C34 -2(2) . . . . ?
C32 C33 C34 C35 3(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C31 0.9(18) . . . . ?
C34 C35 C36 C37 173.3(12) . . . . ?
O10 C31 C36 C35 -179.2(10) . . . . ?
C32 C31 C36 C35 -0.1(16) . . . . ?
O10 C31 C36 C37 8.8(17) . . . . ?
C32 C31 C36 C37 -172.1(11) . . . . ?
C35 C36 C37 N4 178.5(11) . . . . ?
C31 C36 C37 N4 -9.5(18) . . . . ?
N4 C38 C39 O11 52.6(13) . . . . ?
C40 C38 C39 O11 -68.2(13) . . . . ?
C39 C38 C40 O12 178.4(11) . . . . ?
N4 C38 C40 O12 56.6(13) . . . . ?
N5 C41 C42 C43 1(2) . . . . ?
C41 C42 C43 C44 1.4(19) . . . . ?
C42 C43 C44 C45 -2.7(18) . . . . ?
C43 C44 C45 N5 2.2(17) . . . . ?
C43 C44 C45 C46 -176.0(10) . . . . ?
N5 C45 C46 O13 1.6(12) . . . . ?
C44 C45 C46 O13 179.8(9) . . . . ?
N5 C45 C46 O14 116.5(9) . . . . ?
C44 C45 C46 O14 -65.3(11) . . . . ?
N5 C45 C46 C47 -126.2(10) . . . . ?
C44 C45 C46 C47 52.0(13) . . . . ?
O13 C46 C47 N6 -28.9(12) . . . . ?
O14 C46 C47 N6 -146.9(9) . . . . ?
C45 C46 C47 N6 100.0(11) . . . . ?
O13 C46 C47 C48 152.7(10) . . . . ?
O14 C46 C47 C48 34.7(13) . . . . ?
C45 C46 C47 C48 -78.4(13) . . . . ?
N6 C47 C48 C49 -1.2(17) . . . . ?
C46 C47 C48 C49 177.1(10) . . . . ?
C47 C48 C49 C50 0.7(17) . . . . ?
C48 C49 C50 C51 0.7(17) . . . . ?
C49 C50 C51 N6 -1.8(18) . . . . ?
N7 C52 C53 C54 -3.1(18) . . . . ?
C52 C53 C54 C55 2.6(17) . . . . ?
C53 C54 C55 C56 -0.2(18) . . . . ?
C54 C55 C56 N7 -2.1(17) . . . . ?
C54 C55 C56 C57 176.0(10) . . . . ?
N7 C56 C57 O15 -30.5(13) . . . . ?
C55 C56 C57 O15 151.3(10) . . . . ?
N7 C56 C57 O16 -152.8(9) . . . . ?
C55 C56 C57 O16 29.0(13) . . . . ?
N7 C56 C57 C58 93.0(11) . . . . ?
C55 C56 C57 C58 -85.2(12) . . . . ?
O15 C57 C58 N8 -16.1(13) . . . . ?
O16 C57 C58 N8 100.0(10) . . . . ?
C56 C57 C58 N8 -140.8(10) . . . . ?
O15 C57 C58 C59 163.8(11) . . . . ?
O16 C57 C58 C59 -80.1(12) . . . . ?
C56 C57 C58 C59 39.2(15) . . . . ?
N8 C58 C59 C60 -2(2) . . . . ?
C57 C58 C59 C60 178.5(12) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
C60 C61 C62 N8 3(2) . . . . ?
C6 C7 N1 C8 -176.3(10) . . . . ?
C6 C7 N1 Dy1 7.7(16) . . . . ?
C10 C8 N1 C7 85.1(12) . . . . ?
C9 C8 N1 C7 -153.9(9) . . . . ?
C10 C8 N1 Dy1 -98.2(9) . . . . ?
C9 C8 N1 Dy1 22.8(10) . . . . ?
C16 C17 N2 C18 180.0(10) . . . . ?
C16 C17 N2 Dy2 -3.6(17) . . . . ?
C19 C18 N2 C17 -145.7(10) . . . . ?
C20 C18 N2 C17 92.5(12) . . . . ?
C19 C18 N2 Dy2 37.2(11) . . . . ?
C20 C18 N2 Dy2 -84.6(9) . . . . ?
C26 C27 N3 C28 -177.2(11) . . . . ?
C26 C27 N3 Dy3 0.9(18) . . . . ?
C29 C28 N3 C27 -147.8(11) . . . . ?
C30 C28 N3 C27 94.7(12) . . . . ?
C29 C28 N3 Dy3 33.8(12) . . . . ?
C30 C28 N3 Dy3 -83.8(10) . . . . ?
C36 C37 N4 C38 176.3(10) . . . . ?
C36 C37 N4 Dy4 -6.2(17) . . . . ?
C39 C38 N4 C37 149.0(11) . . . . ?
C40 C38 N4 C37 -86.9(12) . . . . ?
C39 C38 N4 Dy4 -29.0(11) . . . . ?
C40 C38 N4 Dy4 95.2(9) . . . . ?
C42 C41 N5 C45 -1.4(17) . . . . ?
C42 C41 N5 Dy2 -171.1(9) . . . . ?
C44 C45 N5 C41 -0.1(15) . . . . ?
C46 C45 N5 C41 178.2(9) . . . . ?
C44 C45 N5 Dy2 169.6(8) . . . . ?
C46 C45 N5 Dy2 -12.1(11) . . . . ?
C48 C47 N6 C51 0.1(16) . . . . ?
C46 C47 N6 C51 -178.3(9) . . . . ?
C48 C47 N6 Dy3 -162.3(8) . . . . ?
C46 C47 N6 Dy3 19.3(12) . . . . ?
C50 C51 N6 C47 1.4(16) . . . . ?
C50 C51 N6 Dy3 164.8(9) . . . . ?
C55 C56 N7 C52 1.8(16) . . . . ?
C57 C56 N7 C52 -176.4(9) . . . . ?
C55 C56 N7 Dy1 -157.1(8) . . . . ?
C57 C56 N7 Dy1 24.7(12) . . . . ?
C53 C52 N7 C56 0.9(17) . . . . ?
C53 C52 N7 Dy1 159.2(9) . . . . ?
C61 C62 N8 C58 -2.4(19) . . . . ?
C61 C62 N8 Dy4 171.5(10) . . . . ?
C59 C58 N8 C62 1.8(17) . . . . ?
C57 C58 N8 C62 -178.3(10) . . . . ?
C59 C58 N8 Dy4 -172.1(9) . . . . ?
C57 C58 N8 Dy4 7.8(12) . . . . ?
C6 C1 O1 Dy1 -1(2) . . . . ?
C2 C1 O1 Dy1 -173.5(10) . . . . ?
C8 C9 O2 Dy2 -170.3(6) . . . . ?
C8 C9 O2 Dy1 51.4(10) . . . . ?
C12 C11 O4 Dy2 -176.0(8) . . . . ?
C16 C11 O4 Dy2 5.3(18) . . . . ?
C18 C19 O5 Dy3 -152.9(7) . . . . ?
C18 C19 O5 Dy2 40.8(12) . . . . ?
C26 C21 O7 Dy3 -2(2) . . . . ?
C22 C21 O7 Dy3 179.8(8) . . . . ?
C28 C29 O8 Dy4 -159.2(8) . . . . ?
C28 C29 O8 Dy3 43.9(12) . . . . ?
C32 C31 O10 Dy4 -168.3(8) . . . . ?
C36 C31 O10 Dy4 10.8(17) . . . . ?
C38 C39 O11 Dy1 160.6(7) . . . . ?
C38 C39 O11 Dy4 -55.6(12) . . . . ?
O14 C46 O13 Dy4 30.2(8) . . . . ?
C47 C46 O13 Dy4 -88.5(8) . . . . ?
C45 C46 O13 Dy4 141.6(6) . . . . ?
O14 C46 O13 Dy2 -101.0(7) . . . . ?
C47 C46 O13 Dy2 140.3(6) . . . . ?
C45 C46 O13 Dy2 10.4(10) . . . . ?
O14 C46 O13 Dy3 144.7(5) . . . . ?
C47 C46 O13 Dy3 26.0(9) . . . . ?
C45 C46 O13 Dy3 -103.9(7) . . . . ?
O16 C57 O15 Dy4 -94.0(8) . . . . ?
C56 C57 O15 Dy4 142.4(7) . . . . ?
C58 C57 O15 Dy4 18.2(10) . . . . ?
O16 C57 O15 Dy1 146.1(6) . . . . ?
C56 C57 O15 Dy1 22.5(10) . . . . ?
C58 C57 O15 Dy1 -101.6(8) . . . . ?
O16 C57 O15 Dy2 30.5(9) . . . . ?
C56 C57 O15 Dy2 -93.1(8) . . . . ?
C58 C57 O15 Dy2 142.8(6) . . . . ?
O18 N9 O17 Dy2 95.8(11) . . . . ?
O19 N9 O17 Dy2 -86.1(11) . . . . ?
O18 N9 O17 Dy4 -83.3(11) . . . . ?
O19 N9 O17 Dy4 94.7(11) . . . . ?
O18 N9 O17 Dy3 -173.2(9) . . . . ?
O19 N9 O17 Dy3 4.9(9) . . . . ?
O18 N9 O17 Dy1 3.6(9) . . . . ?
O19 N9 O17 Dy1 -178.4(9) . . . . ?
O19 N9 O18 Dy1 178.2(10) . . . . ?
O17 N9 O18 Dy1 -4.0(10) . . . . ?
O18 N9 O19 Dy3 172.4(10) . . . . ?
O17 N9 O19 Dy3 -5.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O16 H16 O4 0.84 1.90 2.676(10) 153.1 .
O14 H14A O10 0.84 1.85 2.615(10) 151.1 .
O12 H12A N4 0.85 2.39 2.939(12) 122.5 .
O6 H6 O3 0.85 1.88 2.731(13) 179.6 .
O3 H3A N10 0.85 2.00 2.842(16) 168.9 2_745

_refine_diff_density_max         1.847
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.219

_vrf_PLAT420_complex_1           
;
PROBLEM:  D-H Without Acceptor   
RESPONSE: the acceptor of these O-H is the O atoms 
of the solvent water molecules in the crystal 
lattice.We used the program SQUEEZE,a part of 
the PLATON package of crystallographic software, 
to remove their contributions to the overall 
intensity data.
;
_vrf_PLAT910_complex_1           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          16 Note   
RESPONSE: Theta min = 3.0321 deg. The theta value of the missing reflections 
are less than 3.0321 deg. and therefore reflections were excluded.                                           
;
_vrf_PLAT411_complex_1           
;
PROBLEM:  Short Inter H...H Contact  H9A      ..H60              1.95 Ang.   
RESPONSE: this may be due to the presence of slight disorder 
for the C9 and/or C60 atoms.                                           
;

####################################################################### 
# 
# 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_complex_2
_database_code_depnum_ccdc_archive 'CCDC 1919862'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-05-31 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C67 H68 Cl3 Dy2 Fe4 N10 O18,Cl,6(C2 H3 N),3.5H2O'
_chemical_formula_sum            'C79 H93 Cl4 Dy2 Fe4 N16 O21.50'
_chemical_formula_weight         2300.89

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

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

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

_cell_length_a                   57.391(3)
_cell_length_b                   13.9533(6)
_cell_length_c                   24.8627(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.2630(10)
_cell_angle_gamma                90
_cell_volume                     18005.6(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.9363
_cell_measurement_theta_max      25.3964

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             9240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.464
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4934
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67001
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.859
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             15649
_reflns_number_gt                10760
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0027P)²+650.7820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15649
_refine_ls_number_parameters     1003
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1165(2) 0.6464(8) 0.4697(5) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.0998(2) 0.7165(9) 0.4737(5) 0.041(3) Uani 1 1 d . . . . .
H2 H 0.0855 0.7366 0.4386 0.049 Uiso 1 1 calc R U . . .
C3 C 0.1036(2) 0.7565(9) 0.5271(5) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.0919 0.8031 0.5289 0.053 Uiso 1 1 calc R U . . .
C4 C 0.1250(2) 0.7285(9) 0.5795(5) 0.043(3) Uani 1 1 d . . . . .
H4 H 0.1279 0.7577 0.6164 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1414(2) 0.6599(8) 0.5774(5) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.1556 0.6416 0.6131 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1378(2) 0.6144(7) 0.5226(4) 0.027(2) Uani 1 1 d . . . . .
C7 C 0.15538(19) 0.5404(8) 0.5248(5) 0.030(2) Uani 1 1 d . . . . .
H7 H 0.1694 0.5276 0.5621 0.036 Uiso 1 1 calc R U . . .
C8 C 0.17340(18) 0.4155(7) 0.4902(5) 0.028(2) Uani 1 1 d . . . . .
H8 H 0.1770 0.3819 0.5285 0.034 Uiso 1 1 calc R U . . .
C9 C 0.19821(19) 0.4596(7) 0.4942(5) 0.031(2) Uani 1 1 d . . . . .
H9A H 0.2052 0.5032 0.5289 0.037 Uiso 1 1 calc R U . . .
H9B H 0.2110 0.4082 0.5006 0.037 Uiso 1 1 calc R U . . .
C10 C 0.1611(2) 0.3433(7) 0.4385(5) 0.030(2) Uani 1 1 d . . . . .
H10A H 0.1746 0.3016 0.4361 0.036 Uiso 1 1 calc R U . . .
H10B H 0.1485 0.3023 0.4453 0.036 Uiso 1 1 calc R U . . .
C11 C 0.18093(19) 0.7501(7) 0.4867(4) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.1990(2) 0.7306(8) 0.5446(5) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.2106 0.6783 0.5517 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2004(2) 0.7853(8) 0.5912(5) 0.033(3) Uani 1 1 d . . . . .
H13 H 0.2130 0.7705 0.6301 0.039 Uiso 1 1 calc R U . . .
C14 C 0.1840(2) 0.8620(9) 0.5834(5) 0.041(3) Uani 1 1 d . . . . .
H14 H 0.1850 0.8987 0.6165 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1659(2) 0.8843(9) 0.5260(5) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.1549 0.9379 0.5198 0.045 Uiso 1 1 calc R U . . .
C16 C 0.16385(19) 0.8272(8) 0.4762(4) 0.028(2) Uani 1 1 d . . . . .
C17 C 0.1443(2) 0.8529(8) 0.4196(5) 0.036(3) Uani 1 1 d . . . . .
H17 H 0.1330 0.9033 0.4186 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1186(2) 0.8490(8) 0.3154(5) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.1174 0.9203 0.3175 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1249(2) 0.8226(8) 0.2629(5) 0.042(3) Uani 1 1 d . . . . .
H19A H 0.1091 0.8275 0.2251 0.050 Uiso 1 1 calc R U . . .
H19B H 0.1379 0.8676 0.2612 0.050 Uiso 1 1 calc R U . . .
C20 C 0.0937(2) 0.8049(8) 0.3113(5) 0.039(3) Uani 1 1 d . . . . .
H20A H 0.0904 0.8274 0.3453 0.046 Uiso 1 1 calc R U . . .
H20B H 0.0792 0.8270 0.2743 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1035(2) 0.3512(9) 0.4503(5) 0.042(3) Uani 1 1 d . . . . .
H21 H 0.1180 0.3673 0.4861 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0865(3) 0.2844(10) 0.4531(6) 0.055(4) Uani 1 1 d . . . . .
H22 H 0.0892 0.2543 0.4896 0.066 Uiso 1 1 calc R U . . .
C23 C 0.0653(3) 0.2626(12) 0.4011(7) 0.066(4) Uani 1 1 d . . . . .
H23 H 0.0532 0.2167 0.4012 0.079 Uiso 1 1 calc R U . . .
C24 C 0.0619(3) 0.3078(11) 0.3489(7) 0.061(4) Uani 1 1 d . . . . .
H24 H 0.0471 0.2950 0.3130 0.074 Uiso 1 1 calc R U . . .
C25 C 0.0804(2) 0.3721(9) 0.3499(5) 0.042(3) Uani 1 1 d . . . . .
C26 C 0.07722(19) 0.4316(8) 0.2954(5) 0.034(3) Uani 1 1 d . . . . .
C27 C 0.07767(19) 0.3765(8) 0.2425(5) 0.032(3) Uani 1 1 d . . . . .
C28 C 0.0716(2) 0.2813(10) 0.2304(6) 0.048(3) Uani 1 1 d . . . . .
H28 H 0.0681 0.2425 0.2574 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0707(2) 0.2423(10) 0.1775(6) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.0665 0.1767 0.1682 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0759(2) 0.3000(9) 0.1396(5) 0.039(3) Uani 1 1 d . . . . .
H30 H 0.0755 0.2752 0.1036 0.046 Uiso 1 1 calc R U . . .
C31 C 0.08179(19) 0.3952(8) 0.1547(5) 0.032(2) Uani 1 1 d . . . . .
H31 H 0.0850 0.4356 0.1278 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0472(3) 0.5383(12) 0.3090(6) 0.069(5) Uani 1 1 d . . . . .
H32A H 0.0454 0.5010 0.3404 0.103 Uiso 1 1 calc R U . . .
H32B H 0.0313 0.5739 0.2865 0.103 Uiso 1 1 calc R U . . .
H32C H 0.0616 0.5834 0.3269 0.103 Uiso 1 1 calc R U . . .
C33 C 0.1428(2) 0.2537(8) 0.2608(5) 0.033(3) Uani 1 1 d . . . . .
H33 H 0.1271 0.2755 0.2607 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1424(2) 0.1680(8) 0.2313(5) 0.035(3) Uani 1 1 d . . . . .
H34 H 0.1271 0.1315 0.2124 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1653(2) 0.1387(8) 0.2309(5) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.1658 0.0812 0.2111 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1875(2) 0.1928(7) 0.2595(5) 0.034(3) Uani 1 1 d . . . . .
H36 H 0.2032 0.1742 0.2585 0.040 Uiso 1 1 calc R U . . .
C37 C 0.18607(18) 0.2736(7) 0.2890(5) 0.024(2) Uani 1 1 d . . . . .
C38 C 0.20786(18) 0.3433(7) 0.3252(5) 0.026(2) Uani 1 1 d . . . . .
C39 C 0.23436(18) 0.3114(7) 0.3323(4) 0.024(2) Uani 1 1 d . . . . .
C40 C 0.2453(2) 0.2232(7) 0.3573(5) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.2369 0.1811 0.3732 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2689(2) 0.1993(9) 0.3580(5) 0.044(3) Uani 1 1 d . . . . .
H41 H 0.2770 0.1407 0.3755 0.053 Uiso 1 1 calc R U . . .
C42 C 0.2802(2) 0.2596(9) 0.3337(6) 0.045(3) Uani 1 1 d . . . . .
H42 H 0.2961 0.2425 0.3331 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2687(2) 0.3454(9) 0.3100(5) 0.038(3) Uani 1 1 d . . . . .
H43 H 0.2771 0.3873 0.2937 0.046 Uiso 1 1 calc R U . . .
C44 C 0.26593(19) 0.5124(8) 0.4213(5) 0.034(3) Uani 1 1 d . . . . .
H44 H 0.2759 0.4659 0.4126 0.041 Uiso 1 1 calc R U . . .
C45 C 0.27322(19) 0.5393(7) 0.4796(5) 0.031(2) Uani 1 1 d . . . . .
H45 H 0.2878 0.5111 0.5107 0.037 Uiso 1 1 calc R U . . .
C46 C 0.2588(2) 0.6084(8) 0.4918(5) 0.037(3) Uani 1 1 d . . . . .
H46 H 0.2635 0.6279 0.5317 0.044 Uiso 1 1 calc R U . . .
C47 C 0.23779(18) 0.6490(8) 0.4460(4) 0.032(3) Uani 1 1 d . . . . .
H47 H 0.2278 0.6968 0.4538 0.038 Uiso 1 1 calc R U . . .
C48 C 0.23141(19) 0.6180(7) 0.3874(5) 0.026(2) Uani 1 1 d . . . . .
C49 C 0.20747(18) 0.6554(7) 0.3349(4) 0.023(2) Uani 1 1 d . . . . .
C50 C 0.20736(19) 0.7649(7) 0.3366(5) 0.027(2) Uani 1 1 d . . . . .
C51 C 0.2255(2) 0.8183(8) 0.3263(5) 0.041(3) Uani 1 1 d . . . . .
H51 H 0.2380 0.7879 0.3163 0.049 Uiso 1 1 calc R U . . .
C52 C 0.2250(3) 0.9169(9) 0.3311(6) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.2374 0.9554 0.3255 0.063 Uiso 1 1 calc R U . . .
C53 C 0.2064(3) 0.9587(8) 0.3440(6) 0.048(3) Uani 1 1 d . . . . .
H53 H 0.2058 1.0264 0.3476 0.057 Uiso 1 1 calc R U . . .
C54 C 0.1887(2) 0.9012(8) 0.3517(5) 0.038(3) Uani 1 1 d . . . . .
H54 H 0.1759 0.9309 0.3605 0.046 Uiso 1 1 calc R U . . .
C55 C 0.0338(2) 0.5794(9) -0.0044(5) 0.040(3) Uani 1 1 d . . . . .
C56 C 0.0328(2) 0.5286(11) -0.0537(6) 0.055(4) Uani 1 1 d . . . . .
H56 H 0.0480 0.4993 -0.0523 0.066 Uiso 1 1 calc R U . . .
C57 C 0.0105(2) 0.5201(12) -0.1034(6) 0.066(4) Uani 1 1 d . . . . .
H57 H 0.0107 0.4870 -0.1366 0.079 Uiso 1 1 calc R U . . .
C58 C -0.0125(2) 0.5582(12) -0.1076(6) 0.067(5) Uani 1 1 d . . . . .
H58 H -0.0281 0.5495 -0.1424 0.081 Uiso 1 1 calc R U . . .
C59 C -0.0120(2) 0.6089(13) -0.0598(6) 0.076(5) Uani 1 1 d . . . . .
H59 H -0.0275 0.6367 -0.0620 0.091 Uiso 1 1 calc R U . . .
C60 C 0.0112(2) 0.6209(10) -0.0067(5) 0.048(3) Uani 1 1 d . . . . .
C61 C 0.0088(2) 0.6697(10) 0.0413(5) 0.050(3) Uani 1 1 d . . . . .
H61 H -0.0080 0.6853 0.0376 0.060 Uiso 1 1 calc R U . . .
C62 C 0.0249(2) 0.7305(11) 0.1409(5) 0.051(4) Uani 1 1 d . . . . .
H62 H 0.0070 0.7157 0.1362 0.061 Uiso 1 1 calc R U . . .
C63 C 0.04494(19) 0.6742(10) 0.1953(5) 0.041(3) Uani 1 1 d . . . . .
H63A H 0.0478 0.7075 0.2328 0.049 Uiso 1 1 calc R U . . .
H63B H 0.0385 0.6089 0.1966 0.049 Uiso 1 1 calc R U . . .
C64 C 0.0290(3) 0.8392(11) 0.1446(6) 0.066(4) Uani 1 1 d . . . . .
H64A H 0.0468 0.8546 0.1508 0.079 Uiso 1 1 calc R U . . .
H64B H 0.0169 0.8703 0.1074 0.079 Uiso 1 1 calc R U . . .
C65 C 0.14267(18) 0.5693(7) 0.1582(4) 0.025(2) Uani 1 1 d . . . . .
H65 H 0.1509 0.5511 0.1315 0.030 Uiso 1 1 calc R U . . .
C66 C 0.14477(18) 0.4817(7) 0.1967(4) 0.023(2) Uani 1 1 d . . . . .
H66A H 0.1320 0.4330 0.1727 0.028 Uiso 1 1 calc R U . . .
H66B H 0.1622 0.4533 0.2102 0.028 Uiso 1 1 calc R U . . .
C67 C 0.11530(18) 0.5998(8) 0.1177(4) 0.032(2) Uani 1 1 d . . . . .
H67A H 0.1157 0.6596 0.0967 0.038 Uiso 1 1 calc R U . . .
H67B H 0.1069 0.5495 0.0876 0.038 Uiso 1 1 calc R U . . .
C68 C 0.1186(5) -0.0004(19) 0.5788(11) 0.060(8) Uani 0.5 1 d D U P . .
H68A H 0.1311 -0.0529 0.5903 0.090 Uiso 0.5 1 calc R U P . .
H68B H 0.1062 -0.0115 0.5956 0.090 Uiso 0.5 1 calc R U P . .
H68C H 0.1276 0.0603 0.5939 0.090 Uiso 0.5 1 calc R U P . .
C69 C 0.1049(6) 0.004(2) 0.5136(11) 0.074(9) Uani 0.5 1 d D U P . .
C70 C 0.1174(5) 0.139(2) 0.3617(15) 0.078(10) Uani 0.5 1 d D . P . .
H70A H 0.1076 0.0894 0.3712 0.117 Uiso 0.5 1 calc R U P . .
H70B H 0.1102 0.1472 0.3185 0.117 Uiso 0.5 1 calc R U P . .
H70C H 0.1164 0.1992 0.3805 0.117 Uiso 0.5 1 calc R U P . .
C71 C 0.1442(4) 0.1086(18) 0.3838(15) 0.073(10) Uani 0.5 1 d D . P . .
Cl1 Cl 0.26312(5) 0.5754(2) 0.27437(12) 0.0363(6) Uani 1 1 d . . . . .
Cl2 Cl 0.20673(6) 0.4766(2) 0.17910(14) 0.0504(8) Uani 1 1 d . . . . .
Cl3 Cl 0.07661(8) 0.8140(3) 0.08216(18) 0.0667(10) Uani 1 1 d . . . . .
Cl4 Cl 0.15514(13) 0.7511(6) 0.0767(3) 0.143(2) Uani 1 1 d . U . . .
Dy1 Dy 0.17076(2) 0.46800(3) 0.33870(2) 0.02117(12) Uani 1 1 d . . . . .
Dy2 Dy 0.10697(2) 0.59395(4) 0.24990(2) 0.02493(13) Uani 1 1 d . . . . .
Fe1 Fe 0.12695(3) 0.50426(11) 0.39074(6) 0.0268(3) Uani 1 1 d . . . . .
Fe2 Fe 0.16053(3) 0.69940(10) 0.35544(6) 0.0246(3) Uani 1 1 d . . . . .
Fe3 Fe 0.22712(3) 0.51091(10) 0.28136(6) 0.0231(3) Uani 1 1 d . . . . .
Fe4 Fe 0.06703(3) 0.67164(12) 0.10913(7) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.15356(16) 0.4902(6) 0.4801(4) 0.0278(19) Uani 1 1 d . . . . .
N2 N 0.14044(17) 0.8143(6) 0.3696(4) 0.032(2) Uani 1 1 d . . . . .
N3 N 0.10081(16) 0.3949(7) 0.4002(4) 0.032(2) Uani 1 1 d . . . . .
N4 N 0.08329(15) 0.4340(6) 0.2064(4) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.16415(15) 0.3071(5) 0.2893(4) 0.0231(18) Uani 1 1 d . . . . .
N6 N 0.24598(15) 0.3722(6) 0.3090(4) 0.029(2) Uani 1 1 d . . . . .
N7 N 0.24498(14) 0.5499(6) 0.3761(3) 0.0236(18) Uani 1 1 d . . . . .
N8 N 0.18858(16) 0.8039(6) 0.3474(4) 0.029(2) Uani 1 1 d . . . . .
N9 N 0.02839(18) 0.6932(7) 0.0895(4) 0.043(3) Uani 1 1 d . . . . .
N10 N 0.15772(14) 0.6518(5) 0.1945(3) 0.0223(18) Uani 1 1 d . . . . .
H10C H 0.1567 0.7015 0.1699 0.033 Uiso 1 1 d R U . . .
H10D H 0.1745 0.6337 0.2148 0.033 Uiso 1 1 d R U . . .
N11 N 0.0961(6) 0.007(2) 0.4617(11) 0.091(9) Uani 0.5 1 d D U P . .
N12 N 0.1649(5) 0.0808(17) 0.3987(12) 0.073(8) Uani 0.5 1 d D U P . .
O1 O 0.11229(14) 0.6095(6) 0.4169(3) 0.040(2) Uani 1 1 d . . . . .
O2 O 0.19456(12) 0.5113(4) 0.4424(3) 0.0214(14) Uani 1 1 d . . . . .
H2A H 0.1895 0.5671 0.4463 0.026 Uiso 1 1 d R U . . .
O3 O 0.14846(13) 0.3957(5) 0.3844(3) 0.0296(16) Uani 1 1 d . . . . .
O4 O 0.18009(13) 0.6945(5) 0.4422(3) 0.0300(16) Uani 1 1 d . . . . .
O5 O 0.13479(13) 0.7254(5) 0.2707(3) 0.0270(15) Uani 1 1 d . . . . .
O6 O 0.09441(13) 0.7011(5) 0.3116(3) 0.0312(17) Uani 1 1 d . . . . .
H6A H 0.1019 0.6826 0.3476 0.037 Uiso 1 1 d R U . . .
O7 O 0.09621(12) 0.5006(5) 0.3118(3) 0.0307(17) Uani 1 1 d . . . . .
O8 O 0.05219(14) 0.4746(6) 0.2697(3) 0.045(2) Uani 1 1 d . . . . .
O9 O 0.20204(12) 0.4336(4) 0.3013(3) 0.0247(15) Uani 1 1 d . . . . .
O10 O 0.20774(12) 0.3516(5) 0.3831(3) 0.0288(16) Uani 1 1 d . . . . .
H10E H 0.2001 0.3002 0.3847 0.035 Uiso 1 1 d R U . . .
O11 O 0.20811(12) 0.6246(5) 0.2821(3) 0.0239(15) Uani 1 1 d . . . . .
O12 O 0.18551(12) 0.6208(4) 0.3394(3) 0.0217(14) Uani 1 1 d . . . . .
O13 O 0.05621(13) 0.5888(6) 0.0432(3) 0.041(2) Uani 1 1 d . . . . .
O14 O 0.06838(12) 0.6689(6) 0.1891(3) 0.0347(18) Uani 1 1 d . . . . .
O15 O 0.0246(3) 0.8722(10) 0.1940(6) 0.109(5) Uani 1 1 d . . . . .
H15A H 0.0347 0.9185 0.2108 0.130 Uiso 1 1 d R U . . .
O16 O 0.14032(12) 0.5070(4) 0.2472(3) 0.0202(14) Uani 1 1 d . . . . .
O17 O 0.10094(12) 0.6153(5) 0.1514(3) 0.0283(16) Uani 1 1 d . . . . .
O18 O 0.14206(12) 0.5811(5) 0.3488(3) 0.0229(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.334(12) . ?
C1 C2 1.402(15) . ?
C1 C6 1.431(14) . ?
C2 C3 1.368(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.436(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.430(14) . ?
C7 N1 1.279(13) . ?
C7 H7 0.9500 . ?
C8 N1 1.484(12) . ?
C8 C9 1.515(13) . ?
C8 C10 1.546(14) . ?
C8 H8 1.0000 . ?
C9 O2 1.412(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.428(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O4 1.336(12) . ?
C11 C12 1.397(14) . ?
C11 C16 1.403(14) . ?
C12 C13 1.361(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.433(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.423(15) . ?
C17 N2 1.285(13) . ?
C17 H17 0.9500 . ?
C18 N2 1.477(13) . ?
C18 C20 1.518(16) . ?
C18 C19 1.541(15) . ?
C18 H18 1.0000 . ?
C19 O5 1.451(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O6 1.449(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N3 1.336(14) . ?
C21 C22 1.372(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(16) . ?
C24 H24 0.9500 . ?
C25 N3 1.337(14) . ?
C25 C26 1.533(16) . ?
C26 O7 1.379(12) . ?
C26 O8 1.431(12) . ?
C26 C27 1.533(15) . ?
C27 N4 1.342(13) . ?
C27 C28 1.374(16) . ?
C28 C29 1.404(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(15) . ?
C30 H30 0.9500 . ?
C31 N4 1.363(13) . ?
C31 H31 0.9500 . ?
C32 O8 1.437(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N5 1.350(12) . ?
C33 C34 1.398(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(14) . ?
C36 H36 0.9500 . ?
C37 N5 1.345(11) . ?
C37 C38 1.536(13) . ?
C38 O9 1.372(11) . ?
C38 O10 1.448(12) . ?
C38 C39 1.521(13) . ?
C38 Dy1 2.879(10) . ?
C39 N6 1.352(13) . ?
C39 C40 1.400(14) . ?
C40 C41 1.385(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.353(17) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(16) . ?
C42 H42 0.9500 . ?
C43 N6 1.349(12) . ?
C43 H43 0.9500 . ?
C44 N7 1.353(13) . ?
C44 C45 1.378(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.410(14) . ?
C47 H47 0.9500 . ?
C48 N7 1.333(12) . ?
C48 C49 1.528(14) . ?
C49 O11 1.397(11) . ?
C49 O12 1.398(11) . ?
C49 C50 1.527(13) . ?
C50 N8 1.333(13) . ?
C50 C51 1.391(14) . ?
C51 C52 1.383(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(18) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(16) . ?
C53 H53 0.9500 . ?
C54 N8 1.362(13) . ?
C54 H54 0.9500 . ?
C55 O13 1.330(12) . ?
C55 C56 1.396(16) . ?
C55 C60 1.403(15) . ?
C56 C57 1.350(17) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(18) . ?
C57 H57 0.9500 . ?
C58 C59 1.374(19) . ?
C58 H58 0.9500 . ?
C59 C60 1.428(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.431(16) . ?
C61 N9 1.287(15) . ?
C61 H61 0.9500 . ?
C62 N9 1.473(14) . ?
C62 C64 1.53(2) . ?
C62 C63 1.563(16) . ?
C62 H62 1.0000 . ?
C63 O14 1.420(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O15 1.434(16) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 N10 1.490(12) . ?
C65 C67 1.521(13) . ?
C65 C66 1.524(13) . ?
C65 H65 1.0000 . ?
C66 O16 1.429(11) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 O17 1.419(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.469(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 N11 1.169(9) . ?
C70 C71 1.457(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 N12 1.153(9) . ?
Cl1 Fe3 2.327(3) . ?
Cl2 Fe3 2.350(3) . ?
Cl3 Fe4 2.239(4) . ?
Dy1 O16 2.266(6) . ?
Dy1 O3 2.277(6) . ?
Dy1 O12 2.291(6) . ?
Dy1 O18 2.371(6) . ?
Dy1 O9 2.396(6) . ?
Dy1 O2 2.423(6) . ?
Dy1 N5 2.509(8) . ?
Dy1 O10 2.522(6) . ?
Dy2 O16 2.291(6) . ?
Dy2 O7 2.293(7) . ?
Dy2 O14 2.330(7) . ?
Dy2 O5 2.341(7) . ?
Dy2 O17 2.342(6) . ?
Dy2 O18 2.431(6) . ?
Dy2 O6 2.461(6) . ?
Dy2 N4 2.596(8) . ?
Fe1 O1 1.937(7) . ?
Fe1 O18 1.938(7) . ?
Fe1 O3 2.002(7) . ?
Fe1 O7 2.003(7) . ?
Fe1 N1 2.101(8) . ?
Fe1 N3 2.221(9) . ?
Fe2 O18 1.931(7) . ?
Fe2 O4 1.962(7) . ?
Fe2 O12 1.977(6) . ?
Fe2 O5 2.024(7) . ?
Fe2 N2 2.090(8) . ?
Fe2 N8 2.243(9) . ?
Fe3 O11 1.929(7) . ?
Fe3 O9 2.023(6) . ?
Fe3 N6 2.181(8) . ?
Fe3 N7 2.198(8) . ?
Fe4 O13 1.880(8) . ?
Fe4 O17 1.940(7) . ?
Fe4 O14 1.958(7) . ?
Fe4 N9 2.079(9) . ?
N10 H10C 0.9098 . ?
N10 H10D 0.9099 . ?
O2 H2A 0.8500 . ?
O6 H6A 0.8501 . ?
O10 H10E 0.8500 . ?
O15 H15A 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.8(10) . . ?
O1 C1 C6 120.6(9) . . ?
C2 C1 C6 119.6(9) . . ?
C3 C2 C1 121.4(11) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.0(11) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.1(10) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.7(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C1 124.9(9) . . ?
C7 C6 C5 118.0(10) . . ?
C1 C6 C5 117.1(10) . . ?
N1 C7 C6 124.6(10) . . ?
N1 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
N1 C8 C9 111.0(8) . . ?
N1 C8 C10 105.8(8) . . ?
C9 C8 C10 113.7(8) . . ?
N1 C8 H8 108.8 . . ?
C9 C8 H8 108.8 . . ?
C10 C8 H8 108.8 . . ?
O2 C9 C8 112.2(8) . . ?
O2 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
O2 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O3 C10 C8 108.5(8) . . ?
O3 C10 H10A 110.0 . . ?
C8 C10 H10A 110.0 . . ?
O3 C10 H10B 110.0 . . ?
C8 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
O4 C11 C12 119.3(9) . . ?
O4 C11 C16 121.1(9) . . ?
C12 C11 C16 119.6(9) . . ?
C13 C12 C11 121.1(10) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.7(11) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 118.7(10) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 120.8(11) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C17 124.9(9) . . ?
C11 C16 C15 118.1(10) . . ?
C17 C16 C15 117.0(10) . . ?
N2 C17 C16 126.0(9) . . ?
N2 C17 H17 117.0 . . ?
C16 C17 H17 117.0 . . ?
N2 C18 C20 109.8(9) . . ?
N2 C18 C19 106.1(9) . . ?
C20 C18 C19 113.6(9) . . ?
N2 C18 H18 109.1 . . ?
C20 C18 H18 109.1 . . ?
C19 C18 H18 109.1 . . ?
O5 C19 C18 109.4(9) . . ?
O5 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
O5 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O6 C20 C18 112.3(8) . . ?
O6 C20 H20A 109.1 . . ?
C18 C20 H20A 109.1 . . ?
O6 C20 H20B 109.1 . . ?
C18 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
N3 C21 C22 123.7(12) . . ?
N3 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C23 117.6(12) . . ?
C21 C22 H22 121.2 . . ?
C23 C22 H22 121.2 . . ?
C22 C23 C24 119.8(13) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 118.7(13) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N3 C25 C24 122.1(11) . . ?
N3 C25 C26 115.0(10) . . ?
C24 C25 C26 122.4(11) . . ?
O7 C26 O8 110.8(9) . . ?
O7 C26 C25 109.7(9) . . ?
O8 C26 C25 109.9(8) . . ?
O7 C26 C27 107.6(8) . . ?
O8 C26 C27 102.0(9) . . ?
C25 C26 C27 116.6(10) . . ?
N4 C27 C28 122.8(10) . . ?
N4 C27 C26 111.8(9) . . ?
C28 C27 C26 125.3(10) . . ?
C27 C28 C29 119.0(12) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 119.1(12) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 118.6(11) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
N4 C31 C30 123.2(11) . . ?
N4 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
O8 C32 H32A 109.5 . . ?
O8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 123.6(10) . . ?
N5 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C35 C34 C33 117.2(10) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
C34 C35 C36 120.3(11) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 118.0(10) . . ?
C37 C36 H36 121.0 . . ?
C35 C36 H36 121.0 . . ?
N5 C37 C36 124.1(9) . . ?
N5 C37 C38 107.8(8) . . ?
C36 C37 C38 128.0(9) . . ?
O9 C38 O10 104.6(8) . . ?
O9 C38 C39 111.5(8) . . ?
O10 C38 C39 109.7(8) . . ?
O9 C38 C37 109.9(8) . . ?
O10 C38 C37 106.6(7) . . ?
C39 C38 C37 114.0(8) . . ?
O9 C38 Dy1 55.9(4) . . ?
O10 C38 Dy1 61.2(4) . . ?
C39 C38 Dy1 156.4(7) . . ?
C37 C38 Dy1 89.6(5) . . ?
N6 C39 C40 122.1(9) . . ?
N6 C39 C38 114.7(8) . . ?
C40 C39 C38 123.1(9) . . ?
C41 C40 C39 118.0(10) . . ?
C41 C40 H40 121.0 . . ?
C39 C40 H40 121.0 . . ?
C42 C41 C40 119.8(11) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.1(10) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
N6 C43 C42 122.2(11) . . ?
N6 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N7 C44 C45 122.1(10) . . ?
N7 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 118.6(10) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C47 C46 C45 119.9(10) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 118.5(11) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
N7 C48 C47 121.3(10) . . ?
N7 C48 C49 117.2(8) . . ?
C47 C48 C49 121.4(9) . . ?
O11 C49 O12 110.8(7) . . ?
O11 C49 C50 109.7(8) . . ?
O12 C49 C50 109.2(8) . . ?
O11 C49 C48 108.9(8) . . ?
O12 C49 C48 109.0(8) . . ?
C50 C49 C48 109.3(8) . . ?
N8 C50 C51 123.5(10) . . ?
N8 C50 C49 115.3(9) . . ?
C51 C50 C49 121.2(9) . . ?
C52 C51 C50 118.0(12) . . ?
C52 C51 H51 121.0 . . ?
C50 C51 H51 121.0 . . ?
C53 C52 C51 119.7(12) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 118.7(11) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
N8 C54 C53 123.7(11) . . ?
N8 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
O13 C55 C56 119.7(10) . . ?
O13 C55 C60 121.5(10) . . ?
C56 C55 C60 118.8(11) . . ?
C57 C56 C55 121.2(12) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C56 C57 C58 122.4(12) . . ?
C56 C57 H57 118.8 . . ?
C58 C57 H57 118.8 . . ?
C59 C58 C57 117.6(12) . . ?
C59 C58 H58 121.2 . . ?
C57 C58 H58 121.2 . . ?
C58 C59 C60 121.8(12) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C55 C60 C59 118.2(11) . . ?
C55 C60 C61 125.3(10) . . ?
C59 C60 C61 116.3(10) . . ?
N9 C61 C60 122.7(11) . . ?
N9 C61 H61 118.6 . . ?
C60 C61 H61 118.6 . . ?
N9 C62 C64 109.0(11) . . ?
N9 C62 C63 104.5(9) . . ?
C64 C62 C63 114.0(10) . . ?
N9 C62 H62 109.7 . . ?
C64 C62 H62 109.7 . . ?
C63 C62 H62 109.7 . . ?
O14 C63 C62 108.4(9) . . ?
O14 C63 H63A 110.0 . . ?
C62 C63 H63A 110.0 . . ?
O14 C63 H63B 110.0 . . ?
C62 C63 H63B 110.0 . . ?
H63A C63 H63B 108.4 . . ?
O15 C64 C62 106.8(13) . . ?
O15 C64 H64A 110.4 . . ?
C62 C64 H64A 110.4 . . ?
O15 C64 H64B 110.4 . . ?
C62 C64 H64B 110.4 . . ?
H64A C64 H64B 108.6 . . ?
N10 C65 C67 110.6(8) . . ?
N10 C65 C66 111.8(8) . . ?
C67 C65 C66 115.0(8) . . ?
N10 C65 H65 106.3 . . ?
C67 C65 H65 106.3 . . ?
C66 C65 H65 106.3 . . ?
O16 C66 C65 110.9(7) . . ?
O16 C66 H66A 109.5 . . ?
C65 C66 H66A 109.5 . . ?
O16 C66 H66B 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 108.0 . . ?
O17 C67 C65 110.4(8) . . ?
O17 C67 H67A 109.6 . . ?
C65 C67 H67A 109.6 . . ?
O17 C67 H67B 109.6 . . ?
C65 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N11 C69 C68 174(4) . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N12 C71 C70 176(3) . . ?
O16 Dy1 O3 104.5(2) . . ?
O16 Dy1 O12 84.7(2) . . ?
O3 Dy1 O12 133.9(2) . . ?
O16 Dy1 O18 71.0(2) . . ?
O3 Dy1 O18 71.2(2) . . ?
O12 Dy1 O18 69.6(2) . . ?
O16 Dy1 O9 92.5(2) . . ?
O3 Dy1 O9 141.1(2) . . ?
O12 Dy1 O9 81.6(2) . . ?
O18 Dy1 O9 147.6(2) . . ?
O16 Dy1 O2 148.4(2) . . ?
O3 Dy1 O2 76.2(2) . . ?
O12 Dy1 O2 73.8(2) . . ?
O18 Dy1 O2 79.8(2) . . ?
O9 Dy1 O2 106.7(2) . . ?
O16 Dy1 N5 80.4(2) . . ?
O3 Dy1 N5 81.3(2) . . ?
O12 Dy1 N5 144.5(2) . . ?
O18 Dy1 N5 132.9(2) . . ?
O9 Dy1 N5 67.2(2) . . ?
O2 Dy1 N5 130.0(2) . . ?
O16 Dy1 O10 137.6(2) . . ?
O3 Dy1 O10 92.5(2) . . ?
O12 Dy1 O10 110.9(2) . . ?
O18 Dy1 O10 151.1(2) . . ?
O9 Dy1 O10 53.9(2) . . ?
O2 Dy1 O10 73.0(2) . . ?
N5 Dy1 O10 64.0(2) . . ?
O16 Dy1 C38 108.6(3) . . ?
O3 Dy1 C38 113.1(3) . . ?
O12 Dy1 C38 105.9(2) . . ?
O18 Dy1 C38 175.5(2) . . ?
O9 Dy1 C38 28.3(2) . . ?
O2 Dy1 C38 99.5(2) . . ?
N5 Dy1 C38 50.7(3) . . ?
O10 Dy1 C38 30.2(2) . . ?
O16 Dy2 O7 100.8(2) . . ?
O16 Dy2 O14 142.5(2) . . ?
O7 Dy2 O14 103.7(2) . . ?
O16 Dy2 O5 85.5(2) . . ?
O7 Dy2 O5 130.6(2) . . ?
O14 Dy2 O5 99.3(3) . . ?
O16 Dy2 O17 77.8(2) . . ?
O7 Dy2 O17 144.3(2) . . ?
O14 Dy2 O17 65.8(2) . . ?
O5 Dy2 O17 85.0(2) . . ?
O16 Dy2 O18 69.5(2) . . ?
O7 Dy2 O18 67.8(2) . . ?
O14 Dy2 O18 146.8(2) . . ?
O5 Dy2 O18 69.0(2) . . ?
O17 Dy2 O18 139.2(2) . . ?
O16 Dy2 O6 144.2(2) . . ?
O7 Dy2 O6 72.0(2) . . ?
O14 Dy2 O6 71.4(2) . . ?
O5 Dy2 O6 74.9(2) . . ?
O17 Dy2 O6 128.6(2) . . ?
O18 Dy2 O6 75.5(2) . . ?
O16 Dy2 N4 80.1(2) . . ?
O7 Dy2 N4 63.2(3) . . ?
O14 Dy2 N4 86.1(3) . . ?
O5 Dy2 N4 162.2(2) . . ?
O17 Dy2 N4 81.7(3) . . ?
O18 Dy2 N4 114.7(2) . . ?
O6 Dy2 N4 122.8(2) . . ?
O1 Fe1 O18 96.8(3) . . ?
O1 Fe1 O3 166.0(3) . . ?
O18 Fe1 O3 86.8(3) . . ?
O1 Fe1 O7 91.2(3) . . ?
O18 Fe1 O7 84.0(3) . . ?
O3 Fe1 O7 102.6(3) . . ?
O1 Fe1 N1 86.6(3) . . ?
O18 Fe1 N1 109.3(3) . . ?
O3 Fe1 N1 79.5(3) . . ?
O7 Fe1 N1 166.7(3) . . ?
O1 Fe1 N3 94.4(3) . . ?
O18 Fe1 N3 156.0(3) . . ?
O3 Fe1 N3 87.5(3) . . ?
O7 Fe1 N3 74.6(3) . . ?
N1 Fe1 N3 92.5(3) . . ?
O18 Fe2 O4 95.7(3) . . ?
O18 Fe2 O12 85.8(2) . . ?
O4 Fe2 O12 94.5(3) . . ?
O18 Fe2 O5 86.3(3) . . ?
O4 Fe2 O5 166.3(3) . . ?
O12 Fe2 O5 99.2(3) . . ?
O18 Fe2 N2 110.4(3) . . ?
O4 Fe2 N2 86.6(3) . . ?
O12 Fe2 N2 163.6(3) . . ?
O5 Fe2 N2 80.1(3) . . ?
O18 Fe2 N8 159.5(3) . . ?
O4 Fe2 N8 91.5(3) . . ?
O12 Fe2 N8 74.5(3) . . ?
O5 Fe2 N8 91.3(3) . . ?
N2 Fe2 N8 89.1(3) . . ?
O11 Fe3 O9 88.4(3) . . ?
O11 Fe3 N6 158.9(3) . . ?
O9 Fe3 N6 76.0(3) . . ?
O11 Fe3 N7 78.1(3) . . ?
O9 Fe3 N7 85.7(3) . . ?
N6 Fe3 N7 86.6(3) . . ?
O11 Fe3 Cl1 101.9(2) . . ?
O9 Fe3 Cl1 166.4(2) . . ?
N6 Fe3 Cl1 91.7(2) . . ?
N7 Fe3 Cl1 87.8(2) . . ?
O11 Fe3 Cl2 98.9(2) . . ?
O9 Fe3 Cl2 94.5(2) . . ?
N6 Fe3 Cl2 96.4(2) . . ?
N7 Fe3 Cl2 177.0(2) . . ?
Cl1 Fe3 Cl2 92.63(11) . . ?
O13 Fe4 O17 96.0(3) . . ?
O13 Fe4 O14 136.8(4) . . ?
O17 Fe4 O14 81.2(3) . . ?
O13 Fe4 N9 87.8(3) . . ?
O17 Fe4 N9 155.3(4) . . ?
O14 Fe4 N9 79.5(3) . . ?
O13 Fe4 Cl3 108.4(3) . . ?
O17 Fe4 Cl3 101.7(2) . . ?
O14 Fe4 Cl3 114.4(3) . . ?
N9 Fe4 Cl3 100.1(3) . . ?
C7 N1 C8 117.8(9) . . ?
C7 N1 Fe1 128.3(7) . . ?
C8 N1 Fe1 113.8(6) . . ?
C17 N2 C18 118.2(9) . . ?
C17 N2 Fe2 127.3(8) . . ?
C18 N2 Fe2 114.4(6) . . ?
C21 N3 C25 118.0(10) . . ?
C21 N3 Fe1 126.7(8) . . ?
C25 N3 Fe1 115.3(7) . . ?
C27 N4 C31 117.2(9) . . ?
C27 N4 Dy2 117.9(7) . . ?
C31 N4 Dy2 123.0(7) . . ?
C37 N5 C33 116.6(9) . . ?
C37 N5 Dy1 111.6(6) . . ?
C33 N5 Dy1 131.7(7) . . ?
C43 N6 C39 118.0(9) . . ?
C43 N6 Fe3 126.7(8) . . ?
C39 N6 Fe3 115.0(6) . . ?
C48 N7 C44 119.5(9) . . ?
C48 N7 Fe3 110.8(6) . . ?
C44 N7 Fe3 129.6(7) . . ?
C50 N8 C54 116.3(9) . . ?
C50 N8 Fe2 115.2(7) . . ?
C54 N8 Fe2 128.5(8) . . ?
C61 N9 C62 120.5(10) . . ?
C61 N9 Fe4 127.1(8) . . ?
C62 N9 Fe4 112.0(7) . . ?
C65 N10 H10C 109.2 . . ?
C65 N10 H10D 108.8 . . ?
H10C N10 H10D 109.5 . . ?
C1 O1 Fe1 134.5(7) . . ?
C9 O2 Dy1 129.8(6) . . ?
C9 O2 H2A 106.8 . . ?
Dy1 O2 H2A 106.6 . . ?
C10 O3 Fe1 113.3(6) . . ?
C10 O3 Dy1 121.9(6) . . ?
Fe1 O3 Dy1 101.6(3) . . ?
C11 O4 Fe2 133.8(6) . . ?
C19 O5 Fe2 112.1(6) . . ?
C19 O5 Dy2 120.7(6) . . ?
Fe2 O5 Dy2 102.4(3) . . ?
C20 O6 Dy2 128.3(6) . . ?
C20 O6 H6A 108.1 . . ?
Dy2 O6 H6A 108.6 . . ?
C26 O7 Fe1 124.1(6) . . ?
C26 O7 Dy2 127.1(6) . . ?
Fe1 O7 Dy2 105.5(3) . . ?
C26 O8 C32 114.0(9) . . ?
C38 O9 Fe3 121.9(5) . . ?
C38 O9 Dy1 95.8(5) . . ?
Fe3 O9 Dy1 135.9(3) . . ?
C38 O10 Dy1 88.7(5) . . ?
C38 O10 H10E 101.6 . . ?
Dy1 O10 H10E 102.1 . . ?
C49 O11 Fe3 120.2(6) . . ?
C49 O12 Fe2 125.5(5) . . ?
C49 O12 Dy1 131.6(5) . . ?
Fe2 O12 Dy1 102.7(3) . . ?
C55 O13 Fe4 132.1(7) . . ?
C63 O14 Fe4 118.7(6) . . ?
C63 O14 Dy2 129.5(6) . . ?
Fe4 O14 Dy2 106.4(3) . . ?
C64 O15 H15A 109.3 . . ?
C66 O16 Dy1 118.2(5) . . ?
C66 O16 Dy2 128.5(5) . . ?
Dy1 O16 Dy2 113.2(2) . . ?
C67 O17 Fe4 116.3(6) . . ?
C67 O17 Dy2 137.2(6) . . ?
Fe4 O17 Dy2 106.5(3) . . ?
Fe2 O18 Fe1 141.5(3) . . ?
Fe2 O18 Dy1 101.4(3) . . ?
Fe1 O18 Dy1 100.4(3) . . ?
Fe2 O18 Dy2 102.1(3) . . ?
Fe1 O18 Dy2 102.5(3) . . ?
Dy1 O18 Dy2 104.7(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O1 0.85 1.87 2.690(10) 162.7 .
O2 H2A O4 0.85 1.85 2.687(9) 168.5 .
N10 H10D O11 0.91 1.95 2.806(10) 157.0 .
N10 H10C Cl4 0.91 2.38 3.185(10) 147.1 .

_refine_diff_density_max         2.341
_refine_diff_density_min         -2.190
_refine_diff_density_rms         0.203

_vrf_PLAT420_complex_2           
;
PROBLEM: D-H Without Acceptor O10 --H10E . Please Check 
RESPONSE: The acceptors may be the O atoms of the disordered 
water molecules in the crystal lattice. We used the 
program SQUEEZE, a part of the PLATON package of 
crystallographic software, to remove the solvent molecules' 
contributions to the overall intensity data.                                           
;
_vrf_PLAT910_complex_2           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          16 Note   
RESPONSE: Theta min = 2.9363 deg. The theta value of the missing reflections 
are less than 2.9363 deg. and therefore reflections were excluded.                                           
;


