# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 1908689'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-05-23 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         
'C52 H72 Cl2 Dy2 Fe2 N8 O14, 2(N O3), 4(C2 H3 N)'
_chemical_formula_sum            'C60 H84 Cl2 Dy2 Fe2 N14 O20'
_chemical_formula_weight         1829.01

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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.4988(7)
_cell_length_b                   9.7823(6)
_cell_length_c                   30.8793(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.418(2)
_cell_angle_gamma                90
_cell_volume                     3463.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.8768
_cell_measurement_theta_max      25.1586

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6227
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34607
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.848
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6074
_reflns_number_gt                4799
_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)+(0.0136P)²+157.2885P] 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         6074
_refine_ls_number_parameters     438
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.1927
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3480(13) 0.3156(16) 0.1933(5) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.4362(13) 0.2938(16) 0.2274(5) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.4189(15) 0.1954(16) 0.2592(5) 0.032(4) Uani 1 1 d . . . . .
H3 H 0.4775 0.1822 0.2822 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3200(15) 0.1179(17) 0.2580(5) 0.035(4) Uani 1 1 d . U . . .
H4 H 0.3107 0.0515 0.2799 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2316(15) 0.1363(16) 0.2243(5) 0.033(4) Uani 1 1 d . . . . .
H5 H 0.1622 0.0833 0.2235 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2476(13) 0.2349(15) 0.1917(5) 0.025(3) Uani 1 1 d . . . . .
C7 C 0.1580(14) 0.2438(18) 0.1563(5) 0.032(4) Uani 1 1 d . . . . .
H7 H 0.0946 0.1818 0.1569 0.038 Uiso 1 1 calc R U . . .
C8 C 0.0509(13) 0.3170(18) 0.0926(5) 0.029(4) Uani 1 1 d . . . . .
H8A H -0.0155 0.3669 0.1037 0.035 Uiso 1 1 calc R U . . .
H8B H 0.0279 0.2202 0.0880 0.035 Uiso 1 1 calc R U . . .
C9 C 0.0824(13) 0.3794(16) 0.0503(5) 0.026(3) Uani 1 1 d . . . . .
H9A H 0.1311 0.3145 0.0350 0.031 Uiso 1 1 calc R U . . .
H9B H 0.0104 0.3972 0.0314 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0695(12) 0.6255(17) 0.0712(5) 0.029(4) Uani 1 1 d . . . . .
H10A H 0.0926 0.7097 0.0563 0.034 Uiso 1 1 calc R U . . .
H10B H -0.0131 0.6060 0.0618 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0814(13) 0.6478(18) 0.1188(5) 0.032(4) Uani 1 1 d . . . . .
H11A H 0.0457 0.7360 0.1263 0.038 Uiso 1 1 calc R U . . .
H11B H 0.0425 0.5734 0.1340 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2545(13) 0.7568(16) 0.1469(5) 0.027(4) Uani 1 1 d . . . . .
H12 H 0.2049 0.8269 0.1561 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4565(12) 0.7021(13) 0.1281(4) 0.017(3) Uani 1 1 d . . . . .
C14 C 0.3827(13) 0.7810(15) 0.1515(5) 0.025(3) Uani 1 1 d . . . . .
C15 C 0.4238(15) 0.8878(17) 0.1769(5) 0.036(4) Uani 1 1 d . . . . .
H15 H 0.3710 0.9410 0.1920 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5407(16) 0.9192(17) 0.1807(5) 0.035(4) Uani 1 1 d . . . . .
H16 H 0.5686 0.9902 0.1997 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6168(14) 0.8488(16) 0.1573(5) 0.029(4) Uani 1 1 d . . . . .
H17 H 0.6970 0.8731 0.1590 0.035 Uiso 1 1 calc R U . . .
C18 C 0.5758(13) 0.7411(13) 0.1311(5) 0.020(3) Uani 1 1 d . . . . .
C19 C 0.6304(16) 0.335(2) 0.2547(5) 0.048(5) Uani 1 1 d . U . . .
H19A H 0.6134 0.3594 0.2843 0.072 Uiso 1 1 calc R U . . .
H19B H 0.6993 0.3853 0.2468 0.072 Uiso 1 1 calc R U . . .
H19C H 0.6454 0.2365 0.2532 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4595(14) 0.1449(15) 0.0715(5) 0.030(4) Uani 1 1 d . . . . .
H21A H 0.4592 0.1293 0.1032 0.036 Uiso 1 1 calc R U . . .
H21B H 0.4541 0.0546 0.0570 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3546(12) 0.2274(13) 0.0567(5) 0.021(3) Uani 1 1 d . . . . .
H22A H 0.3416 0.2222 0.0247 0.026 Uiso 1 1 calc R U . . .
H22B H 0.2850 0.1893 0.0694 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6616(13) 0.1809(16) 0.0972(5) 0.027(3) Uani 1 1 d . . . . .
H23A H 0.7374 0.2150 0.0885 0.032 Uiso 1 1 calc R U . . .
H23B H 0.6683 0.0808 0.1013 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6363(14) 0.2469(15) 0.1403(5) 0.027(4) Uani 1 1 d . U . . .
H24A H 0.5735 0.1962 0.1536 0.033 Uiso 1 1 calc R U . . .
H24B H 0.7070 0.2446 0.1607 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6110(13) 0.1671(14) 0.0202(4) 0.021(3) Uani 1 1 d . U . . .
H25A H 0.6076 0.0662 0.0180 0.025 Uiso 1 1 calc R U . . .
H25B H 0.6932 0.1954 0.0185 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4643(13) 0.7699(14) 0.0178(4) 0.020(3) Uani 1 1 d . U . . .
H26A H 0.5391 0.8201 0.0221 0.024 Uiso 1 1 calc R U . . .
H26B H 0.4235 0.7782 0.0448 0.024 Uiso 1 1 calc R U . . .
C27 C 0.5731(19) 0.688(2) 0.2630(8) 0.072(7) Uani 1 1 d . . . . .
H27A H 0.5011 0.6788 0.2441 0.108 Uiso 1 1 calc R U . . .
H27B H 0.5772 0.6138 0.2845 0.108 Uiso 1 1 calc R U . . .
H27C H 0.6405 0.6819 0.2455 0.108 Uiso 1 1 calc R U . . .
C28 C 0.5740(18) 0.817(2) 0.2849(7) 0.050(5) Uani 1 1 d . . . . .
C20A C 0.7613(15) 0.643(3) 0.1292(9) 0.029(9) Uani 0.55(4) 1 d D U P A 1
H20A H 0.8076 0.7269 0.1269 0.044 Uiso 0.55(4) 1 calc R U P A 1
H20B H 0.8007 0.5672 0.1159 0.044 Uiso 0.55(4) 1 calc R U P A 1
H20C H 0.7531 0.6229 0.1599 0.044 Uiso 0.55(4) 1 calc R U P A 1
C20B C 0.740(4) 0.739(5) 0.0890(18) 0.09(2) Uani 0.45(4) 1 d D U P A 2
H20D H 0.7085 0.8224 0.0748 0.132 Uiso 0.45(4) 1 calc R U P A 2
H20E H 0.7770 0.6827 0.0678 0.132 Uiso 0.45(4) 1 calc R U P A 2
H20F H 0.7985 0.7648 0.1125 0.132 Uiso 0.45(4) 1 calc R U P A 2
Cl1 Cl 0.7696(3) 0.4651(5) 0.03920(12) 0.0377(10) Uani 1 1 d . . . . .
Dy1 Dy 0.54485(5) 0.46901(7) 0.05781(2) 0.01425(19) Uani 1 1 d . . . . .
Fe1 Fe 0.28651(16) 0.4697(2) 0.11026(6) 0.0189(4) Uani 1 1 d . . . . .
N1 N 0.1557(9) 0.3263(13) 0.1246(4) 0.023(3) Uani 1 1 d . . . . .
N2 N 0.1456(9) 0.5064(11) 0.0583(3) 0.018(3) Uani 1 1 d . . . . .
H2A H 0.1787 0.5299 0.0339 0.022 Uiso 1 1 d R U . . .
N3 N 0.2076(10) 0.6486(13) 0.1314(4) 0.021(3) Uani 1 1 d . . . . .
N4 N 0.5713(9) 0.2097(11) 0.0625(4) 0.019(3) Uani 1 1 d . . . . .
N5 N 0.5743(17) 0.917(2) 0.3021(6) 0.073(6) Uani 1 1 d . . . . .
N6 N 0.9316(10) 0.9813(12) 0.1378(4) 0.030(2) Uani 1 1 d D U . . .
O1 O 0.3665(8) 0.4113(10) 0.1645(3) 0.024(2) Uani 1 1 d . . . . .
O2 O 0.4232(8) 0.5952(10) 0.1023(3) 0.019(2) Uani 1 1 d . . . . .
O3 O 0.5330(9) 0.3691(12) 0.2253(3) 0.034(3) Uani 1 1 d . . . . .
O5 O 0.3700(8) 0.3664(9) 0.0696(3) 0.020(2) Uani 1 1 d . . . . .
O6 O 0.6009(8) 0.3859(10) 0.1319(3) 0.023(2) Uani 1 1 d . . . . .
H6A H 0.5531 0.4127 0.1498 0.027 Uiso 1 1 d R U . . .
O7 O 0.4865(8) 0.6307(9) 0.0096(3) 0.016(2) Uani 1 1 d . U . . .
O8 O 1.0228(9) 0.9501(11) 0.1615(4) 0.041(2) Uani 1 1 d D U . . .
O9 O 0.947(3) 0.980(6) 0.0979(6) 0.37(3) Uani 1 1 d D U . . .
O10 O 0.855(2) 1.039(5) 0.1515(11) 0.33(2) Uani 1 1 d D U . . .
O4A O 0.6466(9) 0.6631(12) 0.1069(4) 0.038(3) Uani 0.55(4) 1 d D U P A 1
O4B O 0.6466(9) 0.6631(12) 0.1069(4) 0.038(3) Uani 0.45(4) 1 d D U P A 2


_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 1.321(17) . ?
C1 C6 1.40(2) . ?
C1 C2 1.42(2) . ?
C2 O3 1.340(19) . ?
C2 C3 1.40(2) . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.42(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.44(2) . ?
C7 N1 1.268(19) . ?
C7 H7 0.9500 . ?
C8 N1 1.501(18) . ?
C8 C9 1.51(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.451(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.48(2) . ?
C10 N2 1.529(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.474(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.264(19) . ?
C12 C14 1.49(2) . ?
C12 H12 0.9500 . ?
C13 O2 1.353(16) . ?
C13 C14 1.39(2) . ?
C13 C18 1.420(19) . ?
C14 C15 1.37(2) . ?
C15 C16 1.38(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.36(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C18 O4B 1.377(18) . ?
C18 O4A 1.377(18) . ?
C19 O3 1.426(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 N4 1.479(19) . ?
C21 C22 1.49(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O5 1.424(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N4 1.461(17) . ?
C23 C24 1.53(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O6 1.438(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N4 1.475(17) . ?
C25 C26 1.534(18) 3_665 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O7 1.412(16) . ?
C26 C25 1.534(18) 3_665 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.44(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N5 1.12(3) . ?
C20A O4A 1.454(10) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B O4B 1.454(10) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
Cl1 Dy1 2.691(3) . ?
Dy1 O7 2.239(9) . ?
Dy1 O5 2.302(9) . ?
Dy1 O7 2.301(9) 3_665 ?
Dy1 O2 2.379(9) . ?
Dy1 O6 2.467(10) . ?
Dy1 N4 2.558(11) . ?
Dy1 O4B 2.645(11) . ?
Dy1 O4A 2.645(11) . ?
Fe1 O5 1.924(9) . ?
Fe1 O1 1.934(9) . ?
Fe1 O2 2.025(9) . ?
Fe1 N3 2.099(12) . ?
Fe1 N1 2.128(12) . ?
Fe1 N2 2.220(11) . ?
N2 H2A 0.9002 . ?
N6 O10 1.157(16) . ?
N6 O9 1.259(16) . ?
N6 O8 1.270(13) . ?
O6 H6A 0.8499 . ?
O7 Dy1 2.302(9) 3_665 ?

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 123.5(13) . . ?
O1 C1 C2 117.5(14) . . ?
C6 C1 C2 119.0(14) . . ?
O3 C2 C3 125.0(14) . . ?
O3 C2 C1 115.5(14) . . ?
C3 C2 C1 119.4(15) . . ?
C4 C3 C2 121.7(15) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.1(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.1(15) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C1 C6 C5 120.7(15) . . ?
C1 C6 C7 122.2(14) . . ?
C5 C6 C7 117.0(14) . . ?
N1 C7 C6 126.4(15) . . ?
N1 C7 H7 116.8 . . ?
C6 C7 H7 116.8 . . ?
N1 C8 C9 108.1(12) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 110.5(12) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 N2 111.1(12) . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
N2 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 C10 106.1(11) . . ?
N3 C11 H11A 110.5 . . ?
C10 C11 H11A 110.5 . . ?
N3 C11 H11B 110.5 . . ?
C10 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N3 C12 C14 124.1(13) . . ?
N3 C12 H12 118.0 . . ?
C14 C12 H12 118.0 . . ?
O2 C13 C14 125.5(12) . . ?
O2 C13 C18 118.3(12) . . ?
C14 C13 C18 116.2(12) . . ?
C15 C14 C13 121.6(14) . . ?
C15 C14 C12 118.2(14) . . ?
C13 C14 C12 120.0(13) . . ?
C16 C15 C14 120.8(15) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.3(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.3(15) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O4B C18 C17 123.2(14) . . ?
O4A C18 C17 123.2(14) . . ?
O4B C18 C13 115.1(12) . . ?
O4A C18 C13 115.1(12) . . ?
C17 C18 C13 121.6(13) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C21 C22 113.9(12) . . ?
N4 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N4 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O5 C22 C21 110.5(11) . . ?
O5 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O5 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N4 C23 C24 112.7(12) . . ?
N4 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N4 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O6 C24 C23 108.2(11) . . ?
O6 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O6 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N4 C25 C26 111.7(11) . 3_665 ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 3_665 . ?
N4 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 3_665 . ?
H25A C25 H25B 107.9 . . ?
O7 C26 C25 110.4(11) . 3_665 ?
O7 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 3_665 . ?
O7 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 3_665 . ?
H26A C26 H26B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C27 180(3) . . ?
O4A C20A H20A 109.5 . . ?
O4A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
O4A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O4B C20B H20D 109.5 . . ?
O4B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
O4B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O7 Dy1 O5 101.1(3) . . ?
O7 Dy1 O7 71.3(4) . 3_665 ?
O5 Dy1 O7 83.2(3) . 3_665 ?
O7 Dy1 O2 81.8(3) . . ?
O5 Dy1 O2 64.9(3) . . ?
O7 Dy1 O2 133.1(3) 3_665 . ?
O7 Dy1 O6 153.2(3) . . ?
O5 Dy1 O6 83.0(3) . . ?
O7 Dy1 O6 135.3(3) 3_665 . ?
O2 Dy1 O6 76.1(3) . . ?
O7 Dy1 N4 140.0(3) . . ?
O5 Dy1 N4 70.1(3) . . ?
O7 Dy1 N4 68.9(3) 3_665 . ?
O2 Dy1 N4 123.7(3) . . ?
O6 Dy1 N4 66.4(3) . . ?
O7 Dy1 O4B 88.3(3) . . ?
O5 Dy1 O4B 125.1(3) . . ?
O7 Dy1 O4B 148.6(3) 3_665 . ?
O2 Dy1 O4B 63.3(3) . . ?
O6 Dy1 O4B 68.4(3) . . ?
N4 Dy1 O4B 129.4(4) . . ?
O7 Dy1 O4A 88.3(3) . . ?
O5 Dy1 O4A 125.1(3) . . ?
O7 Dy1 O4A 148.6(3) 3_665 . ?
O2 Dy1 O4A 63.3(3) . . ?
O6 Dy1 O4A 68.4(3) . . ?
N4 Dy1 O4A 129.4(4) . . ?
O7 Dy1 Cl1 96.4(2) . . ?
O5 Dy1 Cl1 153.2(3) . . ?
O7 Dy1 Cl1 83.5(2) 3_665 . ?
O2 Dy1 Cl1 138.4(2) . . ?
O6 Dy1 Cl1 90.4(2) . . ?
N4 Dy1 Cl1 83.4(3) . . ?
O4B Dy1 Cl1 75.1(3) . . ?
O4A Dy1 Cl1 75.1(3) . . ?
O5 Fe1 O1 100.5(4) . . ?
O5 Fe1 O2 78.9(4) . . ?
O1 Fe1 O2 87.9(4) . . ?
O5 Fe1 N3 152.9(4) . . ?
O1 Fe1 N3 99.5(4) . . ?
O2 Fe1 N3 83.7(4) . . ?
O5 Fe1 N1 100.7(4) . . ?
O1 Fe1 N1 85.5(4) . . ?
O2 Fe1 N1 173.2(4) . . ?
N3 Fe1 N1 99.0(5) . . ?
O5 Fe1 N2 89.2(4) . . ?
O1 Fe1 N2 161.0(4) . . ?
O2 Fe1 N2 110.1(4) . . ?
N3 Fe1 N2 77.4(4) . . ?
N1 Fe1 N2 76.6(4) . . ?
C7 N1 C8 115.9(13) . . ?
C7 N1 Fe1 127.4(11) . . ?
C8 N1 Fe1 116.6(9) . . ?
C9 N2 C10 114.0(11) . . ?
C9 N2 Fe1 108.2(8) . . ?
C10 N2 Fe1 109.6(8) . . ?
C9 N2 H2A 108.4 . . ?
C10 N2 H2A 108.1 . . ?
Fe1 N2 H2A 108.4 . . ?
C12 N3 C11 119.2(13) . . ?
C12 N3 Fe1 129.3(10) . . ?
C11 N3 Fe1 110.7(9) . . ?
C23 N4 C25 110.2(11) . . ?
C23 N4 C21 111.0(11) . . ?
C25 N4 C21 112.3(11) . . ?
C23 N4 Dy1 107.9(8) . . ?
C25 N4 Dy1 105.9(8) . . ?
C21 N4 Dy1 109.5(8) . . ?
O10 N6 O9 122.3(19) . . ?
O10 N6 O8 121.7(18) . . ?
O9 N6 O8 112.9(16) . . ?
C1 O1 Fe1 134.6(9) . . ?
C13 O2 Fe1 125.7(8) . . ?
C13 O2 Dy1 126.1(8) . . ?
Fe1 O2 Dy1 104.6(4) . . ?
C2 O3 C19 117.1(14) . . ?
C22 O5 Fe1 128.8(9) . . ?
C22 O5 Dy1 117.6(8) . . ?
Fe1 O5 Dy1 111.1(4) . . ?
C24 O6 Dy1 122.0(8) . . ?
C24 O6 H6A 111.3 . . ?
Dy1 O6 H6A 111.3 . . ?
C26 O7 Dy1 127.6(8) . . ?
C26 O7 Dy1 123.6(7) . 3_665 ?
Dy1 O7 Dy1 108.7(4) . 3_665 ?
C18 O4A C20A 111.7(14) . . ?
C18 O4A Dy1 117.0(8) . . ?
C20A O4A Dy1 121.5(13) . . ?
C18 O4B C20B 114(3) . . ?
C18 O4B Dy1 117.0(8) . . ?
C20B O4B Dy1 117(2) . . ?

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 O3 -3.4(19) . . . . ?
C6 C1 C2 O3 176.0(13) . . . . ?
O1 C1 C2 C3 178.6(13) . . . . ?
C6 C1 C2 C3 -2(2) . . . . ?
O3 C2 C3 C4 -176.8(15) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
O1 C1 C6 C5 -178.3(13) . . . . ?
C2 C1 C6 C5 2(2) . . . . ?
O1 C1 C6 C7 4(2) . . . . ?
C2 C1 C6 C7 -175.3(14) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C4 C5 C6 C7 176.1(14) . . . . ?
C1 C6 C7 N1 -3(2) . . . . ?
C5 C6 C7 N1 178.9(15) . . . . ?
N1 C8 C9 N2 -44.1(17) . . . . ?
N2 C10 C11 N3 48.1(17) . . . . ?
O2 C13 C14 C15 -179.9(14) . . . . ?
C18 C13 C14 C15 -2(2) . . . . ?
O2 C13 C14 C12 -4(2) . . . . ?
C18 C13 C14 C12 173.8(13) . . . . ?
N3 C12 C14 C15 -166.3(15) . . . . ?
N3 C12 C14 C13 18(2) . . . . ?
C13 C14 C15 C16 -1(3) . . . . ?
C12 C14 C15 C16 -176.9(15) . . . . ?
C14 C15 C16 C17 4(3) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?
C16 C17 C18 O4B -178.9(14) . . . . ?
C16 C17 C18 O4A -178.9(14) . . . . ?
C16 C17 C18 C13 0(2) . . . . ?
O2 C13 C18 O4B -0.4(18) . . . . ?
C14 C13 C18 O4B -178.8(13) . . . . ?
O2 C13 C18 O4A -0.4(18) . . . . ?
C14 C13 C18 O4A -178.8(13) . . . . ?
O2 C13 C18 C17 -179.2(13) . . . . ?
C14 C13 C18 C17 2(2) . . . . ?
N4 C21 C22 O5 -46.7(17) . . . . ?
N4 C23 C24 O6 -45.9(17) . . . . ?
C6 C7 N1 C8 -178.6(14) . . . . ?
C6 C7 N1 Fe1 4(2) . . . . ?
C9 C8 N1 C7 -158.9(14) . . . . ?
C9 C8 N1 Fe1 18.6(16) . . . . ?
C8 C9 N2 C10 -73.7(15) . . . . ?
C8 C9 N2 Fe1 48.5(13) . . . . ?
C11 C10 N2 C9 100.5(14) . . . . ?
C11 C10 N2 Fe1 -21.0(14) . . . . ?
C14 C12 N3 C11 -165.7(13) . . . . ?
C14 C12 N3 Fe1 3(2) . . . . ?
C10 C11 N3 C12 116.0(15) . . . . ?
C10 C11 N3 Fe1 -54.6(14) . . . . ?
C24 C23 N4 C25 169.0(12) . . . . ?
C24 C23 N4 C21 -66.1(16) . . . . ?
C24 C23 N4 Dy1 53.8(14) . . . . ?
C26 C25 N4 C23 -164.2(12) 3_665 . . . ?
C26 C25 N4 C21 71.7(15) 3_665 . . . ?
C26 C25 N4 Dy1 -47.8(12) 3_665 . . . ?
C22 C21 N4 C23 144.5(13) . . . . ?
C22 C21 N4 C25 -91.7(14) . . . . ?
C22 C21 N4 Dy1 25.6(14) . . . . ?
C6 C1 O1 Fe1 -7(2) . . . . ?
C2 C1 O1 Fe1 172.7(10) . . . . ?
C14 C13 O2 Fe1 -29.4(18) . . . . ?
C18 C13 O2 Fe1 152.4(10) . . . . ?
C14 C13 O2 Dy1 175.2(11) . . . . ?
C18 C13 O2 Dy1 -3.0(16) . . . . ?
C3 C2 O3 C19 8(2) . . . . ?
C1 C2 O3 C19 -170.1(13) . . . . ?
C21 C22 O5 Fe1 -114.0(12) . . . . ?
C21 C22 O5 Dy1 46.4(14) . . . . ?
C23 C24 O6 Dy1 14.3(16) . . . . ?
C25 C26 O7 Dy1 -161.2(8) 3_665 . . . ?
C25 C26 O7 Dy1 14.6(15) 3_665 . . 3_665 ?
C17 C18 O4A C20A 35(2) . . . . ?
C13 C18 O4A C20A -143.4(17) . . . . ?
C17 C18 O4A Dy1 -178.2(11) . . . . ?
C13 C18 O4A Dy1 3.0(15) . . . . ?
C17 C18 O4B C20B -36(3) . . . . ?
C13 C18 O4B C20B 145(3) . . . . ?
C17 C18 O4B Dy1 -178.2(11) . . . . ?
C13 C18 O4B Dy1 3.0(15) . . . . ?

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 O3 0.85 2.40 3.051(15) 133.7 .
O6 H6A O1 0.85 2.23 2.959(14) 144.4 .

_refine_diff_density_max         6.037
_refine_diff_density_min         -5.801
_refine_diff_density_rms         0.254

# start Validation Reply Form
_vrf_PLAT214_complex_1           
;
PROBLEM:  Atom N6        (Anion/Solvent) ADP max/min Ratio       15.7 oblate   
RESPONSE: This may be due to the disorder of the nitrate ion in the crystal 
lattice.                                           
;
_vrf_PLAT221_complex_1           
;
PROBLEM:  Solv./Anion  Resd 2  O   Ueq(max)/Ueq(min) Range        9.0 Ratio    
RESPONSE: This may be due to the disorder of the nitrate ion in the crystal 
lattice.                                           
;
_vrf_PLAT342_complex_1           
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.02095 Ang.    
RESPONSE: This may be to the use of the 'simu' command for restricting N6 and O8.                                           
;


#===END
####################################################################### 
# 
# 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 1908690'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-05-23 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         
'C52 H72 Cl2 Fe2 Gd2 N8 O14, 2(N O3), 4(C2 H3 N)'
_chemical_formula_sum            'C60 H84 Cl2 Fe2 Gd2 N14 O20'
_chemical_formula_weight         1818.51

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.5322(5)
_cell_length_b                   9.6271(4)
_cell_length_c                   32.6696(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.5820(10)
_cell_angle_gamma                90
_cell_volume                     3615.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9015
_cell_measurement_theta_min      2.9713
_cell_measurement_theta_max      25.3156

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.357
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6463
_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            23872
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6306
_reflns_number_gt                5102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker 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)+(0.0050P)²+45.6590P] 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         6306
_refine_ls_number_parameters     455
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_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 0.1983(7) 0.8476(9) 0.6896(2) 0.0282(19) Uani 1 1 d . . . . .
C2 C 0.1122(8) 0.8321(9) 0.7179(2) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.1288(10) 0.7419(10) 0.7508(3) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.0708 0.7325 0.7697 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2321(10) 0.6643(10) 0.7560(3) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.2449 0.6054 0.7793 0.060 Uiso 1 1 calc R U . . .
C5 C 0.3148(9) 0.6723(9) 0.7282(3) 0.045(3) Uani 1 1 d . . . . .
H5 H 0.3824 0.6158 0.7315 0.054 Uiso 1 1 calc R U . . .
C6 C 0.2991(7) 0.7649(9) 0.6945(3) 0.031(2) Uani 1 1 d . . . . .
C7 C 0.3832(8) 0.7649(9) 0.6644(3) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.4485 0.7059 0.6701 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4777(7) 0.8136(11) 0.6043(3) 0.044(2) Uani 1 1 d . . . . .
H8A H 0.5004 0.7144 0.6044 0.053 Uiso 1 1 calc R U . . .
H8B H 0.5462 0.8690 0.6147 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4369(7) 0.8591(10) 0.5610(3) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.5047 0.8674 0.5444 0.046 Uiso 1 1 calc R U . . .
H9B H 0.3837 0.7882 0.5481 0.046 Uiso 1 1 calc R U . . .
C10 C 0.4547(8) 1.1145(10) 0.5687(3) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.4252 1.1928 0.5512 0.048 Uiso 1 1 calc R U . . .
H10B H 0.5332 1.0900 0.5608 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4624(7) 1.1587(10) 0.6132(3) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.5091 1.0914 0.6305 0.048 Uiso 1 1 calc R U . . .
H11B H 0.4989 1.2515 0.6165 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3010(7) 1.2756(9) 0.6379(2) 0.030(2) Uani 1 1 d . . . . .
H12 H 0.3542 1.3487 0.6450 0.036 Uiso 1 1 calc R U . . .
C13 C 0.0919(7) 1.2185(7) 0.6218(2) 0.0200(17) Uani 1 1 d . . . . .
C14 C 0.1794(7) 1.2990(8) 0.6427(2) 0.0289(19) Uani 1 1 d . . . . .
C15 C 0.1486(8) 1.4072(9) 0.6685(2) 0.036(2) Uani 1 1 d . . . . .
H15 H 0.2075 1.4616 0.6827 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0339(8) 1.4348(9) 0.6733(2) 0.037(2) Uani 1 1 d . . . . .
H16 H 0.0144 1.5050 0.6920 0.045 Uiso 1 1 calc R U . . .
C17 C -0.0537(7) 1.3618(8) 0.6514(2) 0.0283(19) Uani 1 1 d . . . . .
H17 H -0.1329 1.3848 0.6540 0.034 Uiso 1 1 calc R U . . .
C18 C -0.0252(7) 1.2548(8) 0.6255(2) 0.0223(17) Uani 1 1 d . . . . .
C19 C -0.0815(9) 0.8868(13) 0.7333(3) 0.062(3) Uani 1 1 d . . . . .
H19A H -0.1088 0.7913 0.7285 0.093 Uiso 1 1 calc R U . . .
H19B H -0.1447 0.9518 0.7254 0.093 Uiso 1 1 calc R U . . .
H19C H -0.0567 0.8990 0.7625 0.093 Uiso 1 1 calc R U . . .
C20 C -0.2205(8) 1.1683(12) 0.6190(3) 0.056(3) Uani 1 1 d . . . . .
H20A H -0.2094 1.1542 0.6488 0.084 Uiso 1 1 calc R U . . .
H20B H -0.2648 1.0904 0.6064 0.084 Uiso 1 1 calc R U . . .
H20C H -0.2632 1.2550 0.6132 0.084 Uiso 1 1 calc R U . . .
C21 C 0.0559(7) 0.6403(9) 0.5726(3) 0.034(2) Uani 1 1 d . . . . .
H21A H 0.0633 0.6248 0.6026 0.040 Uiso 1 1 calc R U . . .
H21B H 0.0566 0.5484 0.5590 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1587(8) 0.7232(9) 0.5609(3) 0.042(2) Uani 1 1 d . . . . .
H22A H 0.2308 0.6835 0.5746 0.050 Uiso 1 1 calc R U . . .
H22B H 0.1639 0.7167 0.5308 0.050 Uiso 1 1 calc R U . . .
C23 C -0.1423(7) 0.6844(9) 0.5918(3) 0.033(2) Uani 1 1 d . . . . .
H23A H -0.1486 0.5830 0.5962 0.039 Uiso 1 1 calc R U . . .
H23B H -0.2198 0.7190 0.5813 0.039 Uiso 1 1 calc R U . . .
C24 C -0.1067(8) 0.7539(9) 0.6323(3) 0.036(2) Uani 1 1 d . . . . .
H24A H -0.1724 0.7529 0.6500 0.043 Uiso 1 1 calc R U . . .
H24B H -0.0406 0.7033 0.6466 0.043 Uiso 1 1 calc R U . . .
C25 C -0.1078(7) 0.6666(8) 0.5199(2) 0.0237(18) Uani 1 1 d . . . . .
H25A H -0.1895 0.6987 0.5159 0.028 Uiso 1 1 calc R U . . .
H25B H -0.1081 0.5639 0.5186 0.028 Uiso 1 1 calc R U . . .
C26 C 0.0413(7) 1.2773(7) 0.5142(2) 0.0220(17) Uani 1 1 d . . . . .
H26A H 0.0881 1.2885 0.5408 0.026 Uiso 1 1 calc R U . . .
H26B H -0.0319 1.3301 0.5156 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6343(11) 0.7806(16) 0.7487(4) 0.081(4) Uani 1 1 d . . . . .
H27A H 0.5611 0.7547 0.7600 0.122 Uiso 1 1 calc R U . . .
H27B H 0.6933 0.8000 0.7712 0.122 Uiso 1 1 calc R U . . .
H27C H 0.6607 0.7039 0.7320 0.122 Uiso 1 1 calc R U . . .
C28 C 0.6165(11) 0.901(2) 0.7238(5) 0.083(5) Uani 1 1 d . . . . .
C29 C 0.3415(13) 0.6110(16) 0.4674(5) 0.103(5) Uani 1 1 d . . . . .
H29A H 0.3910 0.5714 0.4473 0.154 Uiso 1 1 calc R U . . .
H29B H 0.3641 0.7077 0.4730 0.154 Uiso 1 1 calc R U . . .
H29C H 0.2600 0.6074 0.4564 0.154 Uiso 1 1 calc R U . . .
C30 C 0.3564(12) 0.5284(17) 0.5068(5) 0.084(4) Uani 1 1 d . . . . .
Cl1 Cl -0.26088(15) 0.9788(2) 0.53228(6) 0.0326(5) Uani 1 1 d . . . . .
Fe1 Fe 0.24927(8) 0.97847(12) 0.60925(3) 0.0211(2) Uani 1 1 d . . . . .
Gd1 Gd -0.02739(3) 0.97545(4) 0.55543(2) 0.01680(11) Uani 1 1 d . . . . .
N1 N 0.3812(5) 0.8349(7) 0.6306(2) 0.0280(16) Uani 1 1 d . . . . .
N2 N 0.3763(5) 0.9936(7) 0.5618(2) 0.0298(16) Uani 1 1 d . . . . .
H2A H 0.3361 1.0051 0.5373 0.036 Uiso 1 1 d R U . . .
N3 N 0.3411(5) 1.1624(7) 0.6248(2) 0.0265(16) Uani 1 1 d . . . . .
N4 N -0.0584(5) 0.7106(6) 0.56081(19) 0.0225(15) Uani 1 1 d . . . . .
N5 N 0.6010(12) 0.998(2) 0.7041(5) 0.133(6) Uani 1 1 d . . . . .
N6 N 0.3674(12) 0.4639(13) 0.5378(4) 0.104(4) Uani 1 1 d . . . . .
N7 N 0.6280(5) 0.4979(6) 0.65864(19) 0.0200(14) Uani 1 1 d . U . . .
O1 O 0.1785(5) 0.9389(6) 0.65956(16) 0.0299(13) Uani 1 1 d . . . . .
O2 O 0.1146(4) 1.1125(5) 0.59655(14) 0.0171(11) Uani 1 1 d . . . . .
O3 O 0.0152(5) 0.9134(7) 0.70916(18) 0.0417(16) Uani 1 1 d . . . . .
O4 O -0.1067(4) 1.1763(6) 0.60200(17) 0.0280(13) Uani 1 1 d . . . . .
O5 O 0.1494(4) 0.8633(5) 0.57207(15) 0.0211(11) Uani 1 1 d . . . . .
O6 O -0.0735(5) 0.8944(5) 0.62443(15) 0.0265(13) Uani 1 1 d . . . . .
H6A H -0.0234 0.9234 0.6430 0.032 Uiso 1 1 d R U . . .
O7 O 0.0154(4) 1.1337(5) 0.50738(14) 0.0182(12) Uani 1 1 d . . . . .
O8 O 0.5289(7) 0.4842(9) 0.6700(3) 0.077(2) Uani 1 1 d . . . . .
O9 O 0.6404(8) 0.4862(10) 0.6223(3) 0.093(3) Uani 1 1 d . . . . .
O10 O 0.7087(8) 0.5242(12) 0.6826(3) 0.104(3) 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 1.323(9) . ?
C1 C6 1.408(12) . ?
C1 C2 1.417(12) . ?
C2 O3 1.377(11) . ?
C2 C3 1.383(12) . ?
C3 C4 1.405(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(12) . ?
C7 N1 1.293(11) . ?
C7 H7 0.9500 . ?
C8 N1 1.473(11) . ?
C8 C9 1.519(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.473(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.480(10) . ?
C10 C11 1.511(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.479(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.270(10) . ?
C12 C14 1.442(12) . ?
C12 H12 0.9500 . ?
C13 O2 1.351(8) . ?
C13 C14 1.405(11) . ?
C13 C18 1.409(10) . ?
C14 C15 1.405(11) . ?
C15 C16 1.369(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(11) . ?
C17 H17 0.9500 . ?
C18 O4 1.390(9) . ?
C19 O3 1.439(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.467(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.503(12) . ?
C21 N4 1.504(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O5 1.405(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N4 1.478(10) . ?
C23 C24 1.508(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O6 1.434(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N4 1.472(9) . ?
C25 C26 1.505(10) 3_576 ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O7 1.428(9) . ?
C26 C25 1.505(10) 3_576 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.42(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N5 1.14(2) . ?
C29 C30 1.51(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N6 1.187(18) . ?
Cl1 Gd1 2.7382(18) . ?
Fe1 O1 1.930(5) . ?
Fe1 O5 1.951(5) . ?
Fe1 O2 2.036(5) . ?
Fe1 N3 2.105(6) . ?
Fe1 N1 2.132(6) . ?
Fe1 N2 2.220(6) . ?
Gd1 O7 2.270(5) . ?
Gd1 O7 2.319(5) 3_576 ?
Gd1 O5 2.332(5) . ?
Gd1 O2 2.424(5) . ?
Gd1 O6 2.483(5) . ?
Gd1 N4 2.582(6) . ?
Gd1 O4 2.667(5) . ?
N2 H2A 0.9000 . ?
N7 O10 1.195(10) . ?
N7 O9 1.211(9) . ?
N7 O8 1.237(9) . ?
O6 H6A 0.8501 . ?
O7 Gd1 2.319(5) 3_576 ?

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 123.5(8) . . ?
O1 C1 C2 117.8(8) . . ?
C6 C1 C2 118.7(8) . . ?
O3 C2 C3 125.3(9) . . ?
O3 C2 C1 113.9(7) . . ?
C3 C2 C1 120.8(9) . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.1(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.9(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.8(9) . . ?
C1 C6 C7 121.3(8) . . ?
C5 C6 C7 118.8(8) . . ?
N1 C7 C6 128.2(8) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
N1 C8 C9 108.1(7) . . ?
N1 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
N1 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
N2 C9 C8 110.4(7) . . ?
N2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 110.8(7) . . ?
N2 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C10 105.6(7) . . ?
N3 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
N3 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
N3 C12 C14 123.6(7) . . ?
N3 C12 H12 118.2 . . ?
C14 C12 H12 118.2 . . ?
O2 C13 C14 123.1(7) . . ?
O2 C13 C18 118.3(7) . . ?
C14 C13 C18 118.5(7) . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 C12 121.9(7) . . ?
C15 C14 C12 118.4(8) . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.9(8) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.6(8) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 O4 123.9(7) . . ?
C17 C18 C13 120.8(7) . . ?
O4 C18 C13 115.3(6) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N4 112.8(7) . . ?
C22 C21 H21A 109.0 . . ?
N4 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
N4 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
O5 C22 C21 111.4(7) . . ?
O5 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
O5 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
N4 C23 C24 112.2(7) . . ?
N4 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O6 C24 C23 108.7(6) . . ?
O6 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
O6 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
N4 C25 C26 112.7(6) . 3_576 ?
N4 C25 H25A 109.0 . . ?
C26 C25 H25A 109.0 3_576 . ?
N4 C25 H25B 109.0 . . ?
C26 C25 H25B 109.0 3_576 . ?
H25A C25 H25B 107.8 . . ?
O7 C26 C25 110.1(6) . 3_576 ?
O7 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 3_576 . ?
O7 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 3_576 . ?
H26A C26 H26B 108.2 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C27 179(2) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N6 C30 C29 179.5(18) . . ?
O1 Fe1 O5 98.6(2) . . ?
O1 Fe1 O2 86.1(2) . . ?
O5 Fe1 O2 80.25(19) . . ?
O1 Fe1 N3 101.5(3) . . ?
O5 Fe1 N3 152.7(2) . . ?
O2 Fe1 N3 82.9(2) . . ?
O1 Fe1 N1 86.1(2) . . ?
O5 Fe1 N1 101.9(2) . . ?
O2 Fe1 N1 172.1(2) . . ?
N3 Fe1 N1 97.7(3) . . ?
O1 Fe1 N2 162.6(2) . . ?
O5 Fe1 N2 89.6(2) . . ?
O2 Fe1 N2 110.6(2) . . ?
N3 Fe1 N2 76.5(3) . . ?
N1 Fe1 N2 77.1(3) . . ?
O7 Gd1 O7 70.2(2) . 3_576 ?
O7 Gd1 O5 103.75(18) . . ?
O7 Gd1 O5 83.32(17) 3_576 . ?
O7 Gd1 O2 80.99(16) . . ?
O7 Gd1 O2 130.65(16) 3_576 . ?
O5 Gd1 O2 65.38(16) . . ?
O7 Gd1 O6 155.91(18) . . ?
O7 Gd1 O6 133.88(17) 3_576 . ?
O5 Gd1 O6 83.67(17) . . ?
O2 Gd1 O6 81.50(17) . . ?
O7 Gd1 N4 138.48(18) . . ?
O7 Gd1 N4 68.37(18) 3_576 . ?
O5 Gd1 N4 69.53(18) . . ?
O2 Gd1 N4 126.20(18) . . ?
O6 Gd1 N4 65.61(18) . . ?
O7 Gd1 O4 90.65(17) . . ?
O7 Gd1 O4 151.72(17) 3_576 . ?
O5 Gd1 O4 122.40(17) . . ?
O2 Gd1 O4 62.40(16) . . ?
O6 Gd1 O4 66.53(17) . . ?
N4 Gd1 O4 128.41(18) . . ?
O7 Gd1 Cl1 93.69(13) . . ?
O7 Gd1 Cl1 83.57(13) 3_576 . ?
O5 Gd1 Cl1 153.10(13) . . ?
O2 Gd1 Cl1 138.81(12) . . ?
O6 Gd1 Cl1 88.69(13) . . ?
N4 Gd1 Cl1 83.81(15) . . ?
O4 Gd1 Cl1 76.96(12) . . ?
C7 N1 C8 117.6(7) . . ?
C7 N1 Fe1 125.5(6) . . ?
C8 N1 Fe1 116.9(6) . . ?
C9 N2 C10 114.2(6) . . ?
C9 N2 Fe1 107.2(5) . . ?
C10 N2 Fe1 112.0(5) . . ?
C9 N2 H2A 107.7 . . ?
C10 N2 H2A 107.6 . . ?
Fe1 N2 H2A 107.9 . . ?
C12 N3 C11 119.0(7) . . ?
C12 N3 Fe1 127.8(6) . . ?
C11 N3 Fe1 112.7(5) . . ?
C25 N4 C23 110.2(6) . . ?
C25 N4 C21 111.8(6) . . ?
C23 N4 C21 110.9(6) . . ?
C25 N4 Gd1 105.5(4) . . ?
C23 N4 Gd1 108.5(5) . . ?
C21 N4 Gd1 109.8(4) . . ?
O10 N7 O9 121.0(8) . . ?
O10 N7 O8 121.1(8) . . ?
O9 N7 O8 117.9(8) . . ?
C1 O1 Fe1 134.7(5) . . ?
C13 O2 Fe1 122.5(4) . . ?
C13 O2 Gd1 126.4(4) . . ?
Fe1 O2 Gd1 103.79(19) . . ?
C2 O3 C19 115.9(8) . . ?
C18 O4 C20 113.9(6) . . ?
C18 O4 Gd1 117.5(4) . . ?
C20 O4 Gd1 122.4(5) . . ?
C22 O5 Fe1 130.9(5) . . ?
C22 O5 Gd1 117.8(5) . . ?
Fe1 O5 Gd1 110.1(2) . . ?
C24 O6 Gd1 122.5(4) . . ?
C24 O6 H6A 111.0 . . ?
Gd1 O6 H6A 111.2 . . ?
C26 O7 Gd1 126.5(4) . . ?
C26 O7 Gd1 123.4(4) . 3_576 ?
Gd1 O7 Gd1 109.8(2) . 3_576 ?

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 O3 0.85 2.17 2.879(8) 140.1 .
O6 H6A O1 0.85 2.35 3.069(8) 142.1 .

_refine_diff_density_max         1.011
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.136

# start Validation Reply Form
_vrf_PLAT910_complex_1'          
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          11 Note   
RESPONSE: Theta min = 2.9713 deg. The theta value of the missing reflections 
are less than 2.9713 deg. and therefore reflections were excluded.                                           
;
####################################################################### 
# 
# 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 1908692'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-05-23 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         
'C60 H74 Co2 Gd2 N8 O18, 2(N O3), 6CH3OH, 1.5H2O'
_chemical_formula_sum            'C66 H101 Co2 Gd2 N10 O31.50'
_chemical_formula_weight         1970.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8667(6)
_cell_length_b                   13.3781(8)
_cell_length_c                   14.8804(8)
_cell_angle_alpha                85.483(2)
_cell_angle_beta                 87.541(2)
_cell_angle_gamma                82.719(2)
_cell_volume                     1941.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6221
_cell_measurement_theta_min      3.0441
_cell_measurement_theta_max      25.3101

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1001
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    2.198
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6198
_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            14692
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.079
_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             6783
_reflns_number_gt                5337
_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)+(0.0026P)²+3.0000P] 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         6783
_refine_ls_number_parameters     456
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0688
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3977(5) 0.3174(4) 0.7180(4) 0.0270(13) Uani 1 1 d . . . . .
C2 C 0.4871(5) 0.3721(4) 0.7597(4) 0.0326(14) Uani 1 1 d . . . . .
C3 C 0.5716(5) 0.4306(4) 0.7091(4) 0.0427(16) Uani 1 1 d . . . . .
H3 H 0.6282 0.4697 0.7382 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5743(6) 0.4325(5) 0.6154(5) 0.0477(18) Uani 1 1 d . . . . .
H4 H 0.6339 0.4723 0.5810 0.057 Uiso 1 1 calc R U . . .
C5 C 0.4934(6) 0.3786(4) 0.5728(4) 0.0436(16) Uani 1 1 d . . . . .
H5 H 0.4983 0.3789 0.5089 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4006(5) 0.3212(4) 0.6236(4) 0.0334(14) Uani 1 1 d . . . . .
C7 C 0.3159(5) 0.2635(4) 0.5771(4) 0.0408(16) Uani 1 1 d . . . . .
H7 H 0.3350 0.2577 0.5145 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1353(5) 0.1657(4) 0.5549(4) 0.0394(15) Uani 1 1 d . . . . .
H8A H 0.1954 0.1123 0.5249 0.047 Uiso 1 1 calc R U . . .
H8B H 0.0908 0.2138 0.5079 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0276(5) 0.1190(4) 0.6157(3) 0.0322(13) Uani 1 1 d . . . . .
H9A H -0.0511 0.1087 0.5799 0.039 Uiso 1 1 calc R U . . .
H9B H 0.0669 0.0527 0.6437 0.039 Uiso 1 1 calc R U . . .
C10 C -0.1138(5) 0.2796(4) 0.6564(4) 0.0369(15) Uani 1 1 d . . . . .
H10A H -0.1814 0.2974 0.7054 0.044 Uiso 1 1 calc R U . . .
H10B H -0.1637 0.2646 0.6037 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0316(5) 0.3678(4) 0.6307(4) 0.0379(15) Uani 1 1 d . . . . .
H11A H 0.0191 0.3590 0.5725 0.045 Uiso 1 1 calc R U . . .
H11B H -0.0920 0.4329 0.6264 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0531(5) 0.4343(4) 0.7586(4) 0.0319(14) Uani 1 1 d . . . . .
H12 H 0.0081 0.4987 0.7385 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1138(4) 0.3248(4) 0.8951(3) 0.0246(12) Uani 1 1 d . . . . .
C14 C 0.1076(5) 0.4214(4) 0.8480(4) 0.0281(13) Uani 1 1 d . . . . .
C15 C 0.1376(5) 0.5044(4) 0.8913(4) 0.0357(14) Uani 1 1 d . . . . .
H15 H 0.1301 0.5692 0.8594 0.043 Uiso 1 1 calc R U . . .
C16 C 0.1775(5) 0.4941(4) 0.9785(4) 0.0367(14) Uani 1 1 d . . . . .
H16 H 0.2013 0.5506 1.0066 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1829(5) 0.4002(4) 1.0256(4) 0.0307(13) Uani 1 1 d . . . . .
H17 H 0.2104 0.3927 1.0864 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1491(5) 0.3181(4) 0.9861(3) 0.0214(11) Uani 1 1 d . . . . .
C19 C 0.5621(7) 0.4190(5) 0.8979(5) 0.064(2) Uani 1 1 d . . . . .
H19A H 0.6585 0.3951 0.8851 0.096 Uiso 1 1 calc R U . . .
H19B H 0.5422 0.4100 0.9629 0.096 Uiso 1 1 calc R U . . .
H19C H 0.5433 0.4908 0.8778 0.096 Uiso 1 1 calc R U . . .
C20 C 0.1367(6) 0.2183(4) 1.1268(3) 0.0348(14) Uani 1 1 d . . . . .
H20A H 0.2277 0.2203 1.1499 0.052 Uiso 1 1 calc R U . . .
H20B H 0.1022 0.1554 1.1498 0.052 Uiso 1 1 calc R U . . .
H20C H 0.0744 0.2760 1.1466 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3414(5) -0.0668(4) 0.7826(3) 0.0193(11) Uani 1 1 d . . . . .
C22 C 0.4330(5) -0.1449(4) 0.7507(4) 0.0311(13) Uani 1 1 d . . . . .
H22 H 0.4922 -0.1329 0.7001 0.037 Uiso 1 1 calc R U . . .
C23 C -0.4360(5) 0.2395(4) 1.2060(4) 0.0369(14) Uani 1 1 d . . . . .
H23 H -0.4998 0.2935 1.2254 0.044 Uiso 1 1 calc R U . . .
C24 C -0.3454(5) 0.2562(4) 1.1338(4) 0.0323(13) Uani 1 1 d . . . . .
H24 H -0.3425 0.3221 1.1055 0.039 Uiso 1 1 calc R U . . .
C25 C -0.2590(5) 0.1742(4) 1.1039(3) 0.0213(11) Uani 1 1 d . . . . .
C26 C 0.3213(4) 0.0381(4) 0.7354(3) 0.0229(12) Uani 1 1 d . . . . .
H26A H 0.4017 0.0734 0.7437 0.027 Uiso 1 1 calc R U . . .
H26B H 0.3112 0.0338 0.6700 0.027 Uiso 1 1 calc R U . . .
C27 C -0.1554(5) 0.1818(4) 1.0260(3) 0.0225(12) Uani 1 1 d . . . . .
H27A H -0.2032 0.1903 0.9682 0.027 Uiso 1 1 calc R U . . .
H27B H -0.1074 0.2418 1.0306 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1999(5) -0.0408(4) 1.1383(3) 0.0226(12) Uani 1 1 d . . . . .
C29 C 0.3073(5) -0.0676(5) 1.2080(4) 0.0549(19) Uani 1 1 d . . . . .
H29A H 0.3382 -0.1402 1.2099 0.082 Uiso 1 1 calc R U . . .
H29B H 0.2685 -0.0499 1.2672 0.082 Uiso 1 1 calc R U . . .
H29C H 0.3850 -0.0299 1.1921 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4478(5) 0.1464(4) 0.9859(3) 0.0338(14) Uani 1 1 d . . . . .
H30A H 0.4383 0.0995 1.0392 0.051 Uiso 1 1 calc R U . . .
H30B H 0.4228 0.2160 1.0024 0.051 Uiso 1 1 calc R U . . .
H30C H 0.5427 0.1380 0.9627 0.051 Uiso 1 1 calc R U . . .
Co1 Co 0.14852(6) 0.22939(5) 0.73327(4) 0.02343(18) Uani 1 1 d . . . . .
Gd1 Gd 0.12492(2) 0.06623(2) 0.92860(2) 0.01809(8) Uani 1 1 d . . . . .
N1 N 0.2158(4) 0.2187(3) 0.6133(3) 0.0308(11) Uani 1 1 d . . . . .
N2 N -0.0178(4) 0.1896(3) 0.6868(3) 0.0282(11) Uani 1 1 d . . . . .
H2A H -0.0589 0.1539 0.7314 0.034 Uiso 1 1 d R U . . .
N3 N 0.0625(4) 0.3634(3) 0.7053(3) 0.0292(11) Uani 1 1 d . . . . .
N4 N 0.2602(4) -0.0814(3) 0.8562(3) 0.0191(9) Uani 1 1 d . . . . .
N5 N 0.2212(5) 0.3511(4) 0.3405(3) 0.0435(13) Uani 1 1 d D . . . .
O1 O 0.3164(3) 0.2648(2) 0.7708(2) 0.0255(8) Uani 1 1 d . . . . .
O2 O 0.0842(3) 0.2425(2) 0.8581(2) 0.0227(8) Uani 1 1 d . . . . .
O3 O 0.4792(4) 0.3633(3) 0.8519(3) 0.0399(10) Uani 1 1 d . . . . .
O4 O 0.1450(3) 0.2233(2) 1.0298(2) 0.0222(8) Uani 1 1 d . . . . .
O5 O 0.2022(3) 0.0925(2) 0.7727(2) 0.0198(8) Uani 1 1 d . . . . .
O6 O -0.0602(3) 0.0949(2) 1.0271(2) 0.0181(7) Uani 1 1 d . . . . .
O7 O 0.2346(3) 0.0053(2) 1.0661(2) 0.0232(8) Uani 1 1 d . . . . .
O8 O -0.0816(3) 0.0661(2) 0.8416(2) 0.0258(8) Uani 1 1 d . . . . .
O9 O 0.3588(3) 0.1252(2) 0.9172(2) 0.0223(8) Uani 1 1 d . . . . .
H9 H 0.3540 0.1761 0.8789 0.027 Uiso 1 1 d R U . . .
O11 O 0.2093(5) 0.3895(3) 0.2649(3) 0.0643(14) Uani 1 1 d . . . . .
O12 O 0.1346(5) 0.3753(4) 0.4017(3) 0.0787(17) Uani 1 1 d . . . . .
O10A O 0.3394(16) 0.310(3) 0.3628(11) 0.061(6) Uani 0.56(6) 1 d . U P A 1
O10B O 0.295(5) 0.266(3) 0.3510(17) 0.071(10) Uani 0.44(6) 1 d D U P A 2


_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 1.326(6) . ?
C1 C6 1.400(7) . ?
C1 C2 1.408(7) . ?
C2 O3 1.368(6) . ?
C2 C3 1.375(7) . ?
C3 C4 1.392(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.423(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(8) . ?
C7 N1 1.296(7) . ?
C7 H7 0.9500 . ?
C8 N1 1.479(7) . ?
C8 C9 1.527(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.490(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.488(6) . ?
C10 C11 1.530(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.470(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.275(6) . ?
C12 C14 1.447(7) . ?
C12 H12 0.9500 . ?
C13 O2 1.338(6) . ?
C13 C18 1.406(7) . ?
C13 C14 1.416(7) . ?
C14 C15 1.395(7) . ?
C15 C16 1.365(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(7) . ?
C17 H17 0.9500 . ?
C18 O4 1.383(5) . ?
C19 O3 1.406(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.439(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N4 1.346(6) . ?
C21 C22 1.391(6) . ?
C21 C26 1.512(6) . ?
C22 C23 1.371(7) 2_557 ?
C22 H22 0.9500 . ?
C23 C22 1.371(7) 2_557 ?
C23 C24 1.392(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(6) . ?
C24 H24 0.9500 . ?
C25 N4 1.334(6) 2_557 ?
C25 C27 1.519(6) . ?
C26 O5 1.416(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O6 1.399(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O7 1.252(6) . ?
C28 O8 1.274(6) 2_557 ?
C28 C29 1.505(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O9 1.443(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Co1 O1 1.898(3) . ?
Co1 N1 1.887(4) . ?
Co1 O5 1.896(3) . ?
Co1 N3 1.907(4) . ?
Co1 O2 1.951(3) . ?
Co1 N2 1.958(4) . ?
Gd1 O6 2.305(3) . ?
Gd1 O6 2.362(3) 2_557 ?
Gd1 O7 2.393(3) . ?
Gd1 O5 2.423(3) . ?
Gd1 O8 2.461(3) . ?
Gd1 O2 2.496(3) . ?
Gd1 O9 2.526(3) . ?
Gd1 N4 2.527(4) . ?
Gd1 O4 2.711(3) . ?
N2 H2A 0.9000 . ?
N4 C25 1.334(6) 2_557 ?
N5 O11 1.204(5) . ?
N5 O10A 1.270(11) . ?
N5 O12 1.255(6) . ?
N5 O10B 1.267(9) . ?
O6 Gd1 2.362(3) 2_557 ?
O8 C28 1.274(6) 2_557 ?
O9 H9 0.8499 . ?

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 124.1(5) . . ?
O1 C1 C2 117.7(5) . . ?
C6 C1 C2 118.2(5) . . ?
O3 C2 C3 124.6(5) . . ?
O3 C2 C1 114.5(5) . . ?
C3 C2 C1 120.9(6) . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.0(6) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.9(5) . . ?
C1 C6 C7 120.8(5) . . ?
C5 C6 C7 119.2(6) . . ?
N1 C7 C6 125.5(5) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
N1 C8 C9 107.0(4) . . ?
N1 C8 H8A 110.3 . . ?
C9 C8 H8A 110.3 . . ?
N1 C8 H8B 110.3 . . ?
C9 C8 H8B 110.3 . . ?
H8A C8 H8B 108.6 . . ?
N2 C9 C8 108.0(4) . . ?
N2 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
N2 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N2 C10 C11 108.7(4) . . ?
N2 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N3 C11 C10 103.4(4) . . ?
N3 C11 H11A 111.1 . . ?
C10 C11 H11A 111.1 . . ?
N3 C11 H11B 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.0 . . ?
N3 C12 C14 123.2(5) . . ?
N3 C12 H12 118.4 . . ?
C14 C12 H12 118.4 . . ?
O2 C13 C18 119.7(4) . . ?
O2 C13 C14 123.4(5) . . ?
C18 C13 C14 116.9(5) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 C12 120.8(5) . . ?
C13 C14 C12 118.3(5) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.2(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O4 C18 C17 124.7(4) . . ?
O4 C18 C13 114.0(4) . . ?
C17 C18 C13 121.3(5) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 121.5(5) . . ?
N4 C21 C26 115.4(4) . . ?
C22 C21 C26 123.0(4) . . ?
C23 C22 C21 118.7(5) 2_557 . ?
C23 C22 H22 120.7 2_557 . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.8(5) 2_557 . ?
C22 C23 H23 120.1 2_557 . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 118.4(5) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
N4 C25 C24 121.5(5) 2_557 . ?
N4 C25 C27 114.6(4) 2_557 . ?
C24 C25 C27 123.9(4) . . ?
O5 C26 C21 108.7(4) . . ?
O5 C26 H26A 109.9 . . ?
C21 C26 H26A 109.9 . . ?
O5 C26 H26B 109.9 . . ?
C21 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O6 C27 C25 110.5(4) . . ?
O6 C27 H27A 109.6 . . ?
C25 C27 H27A 109.6 . . ?
O6 C27 H27B 109.6 . . ?
C25 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O7 C28 O8 125.9(4) . 2_557 ?
O7 C28 C29 117.1(5) . . ?
O8 C28 C29 117.1(5) 2_557 . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 Co1 N1 92.25(17) . . ?
O1 Co1 O5 90.30(13) . . ?
N1 Co1 O5 95.96(16) . . ?
O1 Co1 N3 97.14(16) . . ?
N1 Co1 N3 91.64(18) . . ?
O5 Co1 N3 169.15(16) . . ?
O1 Co1 O2 85.94(14) . . ?
N1 Co1 O2 178.14(17) . . ?
O5 Co1 O2 84.45(13) . . ?
N3 Co1 O2 88.20(16) . . ?
O1 Co1 N2 175.93(16) . . ?
N1 Co1 N2 83.84(18) . . ?
O5 Co1 N2 89.03(15) . . ?
N3 Co1 N2 84.10(17) . . ?
O2 Co1 N2 97.98(16) . . ?
O6 Gd1 O6 74.52(11) . 2_557 ?
O6 Gd1 O7 81.36(10) . . ?
O6 Gd1 O7 71.77(11) 2_557 . ?
O6 Gd1 O5 143.73(9) . . ?
O6 Gd1 O5 116.02(10) 2_557 . ?
O7 Gd1 O5 134.61(10) . . ?
O6 Gd1 O8 73.02(11) . . ?
O6 Gd1 O8 78.01(10) 2_557 . ?
O7 Gd1 O8 144.58(11) . . ?
O5 Gd1 O8 75.61(10) . . ?
O6 Gd1 O2 91.67(10) . . ?
O6 Gd1 O2 153.61(10) 2_557 . ?
O7 Gd1 O2 129.20(11) . . ?
O5 Gd1 O2 63.38(10) . . ?
O8 Gd1 O2 76.45(10) . . ?
O6 Gd1 O9 133.18(10) . . ?
O6 Gd1 O9 130.09(9) 2_557 . ?
O7 Gd1 O9 73.58(10) . . ?
O5 Gd1 O9 68.68(10) . . ?
O8 Gd1 O9 141.73(10) . . ?
O2 Gd1 O9 75.64(10) . . ?
O6 Gd1 N4 138.24(12) . . ?
O6 Gd1 N4 63.77(11) 2_557 . ?
O7 Gd1 N4 87.55(11) . . ?
O5 Gd1 N4 62.21(11) . . ?
O8 Gd1 N4 95.45(11) . . ?
O2 Gd1 N4 125.28(12) . . ?
O9 Gd1 N4 80.05(11) . . ?
O6 Gd1 O4 67.83(10) . . ?
O6 Gd1 O4 129.47(10) 2_557 . ?
O7 Gd1 O4 70.36(10) . . ?
O5 Gd1 O4 114.31(10) . . ?
O8 Gd1 O4 119.22(10) . . ?
O2 Gd1 O4 60.63(10) . . ?
O9 Gd1 O4 66.71(10) . . ?
N4 Gd1 O4 143.91(10) . . ?
C7 N1 C8 118.6(5) . . ?
C7 N1 Co1 124.8(4) . . ?
C8 N1 Co1 116.1(4) . . ?
C9 N2 C10 114.9(4) . . ?
C9 N2 Co1 106.4(3) . . ?
C10 N2 Co1 111.2(3) . . ?
C9 N2 H2A 107.0 . . ?
C10 N2 H2A 109.0 . . ?
Co1 N2 H2A 108.2 . . ?
C12 N3 C11 120.7(4) . . ?
C12 N3 Co1 124.5(3) . . ?
C11 N3 Co1 111.7(3) . . ?
C25 N4 C21 119.8(4) 2_557 . ?
C25 N4 Gd1 119.1(3) 2_557 . ?
C21 N4 Gd1 121.0(3) . . ?
O11 N5 O10A 117.4(9) . . ?
O11 N5 O12 120.9(5) . . ?
O10A N5 O12 118.5(9) . . ?
O11 N5 O10B 117.7(11) . . ?
O12 N5 O10B 117.9(11) . . ?
C1 O1 Co1 123.3(3) . . ?
C13 O2 Co1 115.6(3) . . ?
C13 O2 Gd1 125.1(3) . . ?
Co1 O2 Gd1 103.66(13) . . ?
C2 O3 C19 117.5(5) . . ?
C18 O4 C20 116.5(4) . . ?
C18 O4 Gd1 118.3(3) . . ?
C20 O4 Gd1 124.9(3) . . ?
C26 O5 Co1 120.7(3) . . ?
C26 O5 Gd1 123.5(2) . . ?
Co1 O5 Gd1 108.23(13) . . ?
C27 O6 Gd1 126.1(3) . . ?
C27 O6 Gd1 121.3(3) . 2_557 ?
Gd1 O6 Gd1 105.48(11) . 2_557 ?
C28 O7 Gd1 135.4(3) . . ?
C28 O8 Gd1 133.4(3) 2_557 . ?
C30 O9 Gd1 131.2(3) . . ?
C30 O9 H9 106.0 . . ?
Gd1 O9 H9 106.7 . . ?

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 O3 0.4(6) . . . . ?
C6 C1 C2 O3 -179.1(4) . . . . ?
O1 C1 C2 C3 -178.2(4) . . . . ?
C6 C1 C2 C3 2.3(7) . . . . ?
O3 C2 C3 C4 178.4(5) . . . . ?
C1 C2 C3 C4 -3.1(8) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 2.0(9) . . . . ?
O1 C1 C6 C5 -178.9(4) . . . . ?
C2 C1 C6 C5 0.6(7) . . . . ?
O1 C1 C6 C7 -2.2(8) . . . . ?
C2 C1 C6 C7 177.3(4) . . . . ?
C4 C5 C6 C1 -2.7(8) . . . . ?
C4 C5 C6 C7 -179.5(5) . . . . ?
C1 C6 C7 N1 12.6(8) . . . . ?
C5 C6 C7 N1 -170.7(5) . . . . ?
N1 C8 C9 N2 35.7(5) . . . . ?
N2 C10 C11 N3 -45.1(5) . . . . ?
O2 C13 C14 C15 178.9(4) . . . . ?
C18 C13 C14 C15 0.8(7) . . . . ?
O2 C13 C14 C12 6.6(7) . . . . ?
C18 C13 C14 C12 -171.4(4) . . . . ?
N3 C12 C14 C15 157.8(5) . . . . ?
N3 C12 C14 C13 -30.0(7) . . . . ?
C13 C14 C15 C16 2.1(8) . . . . ?
C12 C14 C15 C16 174.2(5) . . . . ?
C14 C15 C16 C17 -2.6(8) . . . . ?
C15 C16 C17 C18 0.1(8) . . . . ?
C16 C17 C18 O4 -176.5(4) . . . . ?
C16 C17 C18 C13 2.9(7) . . . . ?
O2 C13 C18 O4 -2.0(6) . . . . ?
C14 C13 C18 O4 176.2(4) . . . . ?
O2 C13 C18 C17 178.6(4) . . . . ?
C14 C13 C18 C17 -3.3(7) . . . . ?
N4 C21 C22 C23 2.5(8) . . . 2_557 ?
C26 C21 C22 C23 -174.8(5) . . . 2_557 ?
C22 C23 C24 C25 3.8(8) 2_557 . . . ?
C23 C24 C25 N4 -1.1(8) . . . 2_557 ?
C23 C24 C25 C27 -179.9(5) . . . . ?
N4 C21 C26 O5 -10.0(6) . . . . ?
C22 C21 C26 O5 167.4(4) . . . . ?
N4 C25 C27 O6 -14.9(6) 2_557 . . . ?
C24 C25 C27 O6 164.0(4) . . . . ?
C6 C7 N1 C8 177.6(5) . . . . ?
C6 C7 N1 Co1 5.9(7) . . . . ?
C9 C8 N1 C7 178.9(4) . . . . ?
C9 C8 N1 Co1 -8.7(5) . . . . ?
O1 Co1 N1 C7 -23.5(4) . . . . ?
O5 Co1 N1 C7 -114.0(4) . . . . ?
N3 Co1 N1 C7 73.8(4) . . . . ?
N2 Co1 N1 C7 157.6(4) . . . . ?
O1 Co1 N1 C8 164.6(3) . . . . ?
O5 Co1 N1 C8 74.1(3) . . . . ?
N3 Co1 N1 C8 -98.1(4) . . . . ?
N2 Co1 N1 C8 -14.3(3) . . . . ?
C8 C9 N2 C10 76.9(5) . . . . ?
C8 C9 N2 Co1 -46.6(4) . . . . ?
C11 C10 N2 C9 -95.4(5) . . . . ?
C11 C10 N2 Co1 25.5(5) . . . . ?
C14 C12 N3 C11 158.6(5) . . . . ?
C14 C12 N3 Co1 0.1(7) . . . . ?
C10 C11 N3 C12 -114.2(5) . . . . ?
C10 C11 N3 Co1 46.9(5) . . . . ?
C22 C21 N4 C25 -5.3(7) . . . 2_557 ?
C26 C21 N4 C25 172.2(4) . . . 2_557 ?
C22 C21 N4 Gd1 169.3(3) . . . . ?
C26 C21 N4 Gd1 -13.2(5) . . . . ?
C6 C1 O1 Co1 -24.9(6) . . . . ?
C2 C1 O1 Co1 155.7(3) . . . . ?
N1 Co1 O1 C1 32.6(4) . . . . ?
O5 Co1 O1 C1 128.6(4) . . . . ?
N3 Co1 O1 C1 -59.3(4) . . . . ?
O2 Co1 O1 C1 -147.0(4) . . . . ?
C18 C13 O2 Co1 -142.4(4) . . . . ?
C14 C13 O2 Co1 39.6(5) . . . . ?
C18 C13 O2 Gd1 -11.4(6) . . . . ?
C14 C13 O2 Gd1 170.6(3) . . . . ?
C3 C2 O3 C19 0.9(8) . . . . ?
C1 C2 O3 C19 -177.7(5) . . . . ?
C17 C18 O4 C20 18.6(6) . . . . ?
C13 C18 O4 C20 -160.8(4) . . . . ?
C17 C18 O4 Gd1 -168.0(4) . . . . ?
C13 C18 O4 Gd1 12.6(5) . . . . ?
C21 C26 O5 Co1 177.5(3) . . . . ?
C21 C26 O5 Gd1 31.7(5) . . . . ?
O1 Co1 O5 C26 -60.1(3) . . . . ?
N1 Co1 O5 C26 32.2(3) . . . . ?
N3 Co1 O5 C26 166.4(8) . . . . ?
O2 Co1 O5 C26 -146.0(3) . . . . ?
N2 Co1 O5 C26 115.9(3) . . . . ?
O1 Co1 O5 Gd1 90.37(15) . . . . ?
N1 Co1 O5 Gd1 -177.34(16) . . . . ?
N3 Co1 O5 Gd1 -43.1(9) . . . . ?
O2 Co1 O5 Gd1 4.48(13) . . . . ?
N2 Co1 O5 Gd1 -93.64(16) . . . . ?
C25 C27 O6 Gd1 -177.7(3) . . . . ?
C25 C27 O6 Gd1 36.2(5) . . . 2_557 ?
O8 C28 O7 Gd1 -2.7(8) 2_557 . . . ?
C29 C28 O7 Gd1 178.1(4) . . . . ?

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
O9 H9 O1 0.85 1.94 2.765(4) 162.5 .
N2 H2A O8 0.90 1.96 2.823(5) 159.8 .

_refine_diff_density_max         1.750
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.134

# start Validation Reply Form
_vrf_PLAT910_complex_2'          
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          11 Note   
RESPONSE: Theta min = 3.0441 deg. The theta value of the missing reflections 
are less than 3.0441 deg. and therefore reflections were excluded.                                           
;


####################################################################### 
# 
# 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 1908691'
loop_
_audit_author_name
_audit_author_address
'Hui-Sheng Wang'
;Wuhan Institute of Technology
China
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-05-23 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         
'C60 H74 Co2 Dy2 N8 O18, 2(N O3), 5CH3OH, 2.5H2O'
_chemical_formula_sum            'C65 H99 Co2 Dy2 N10 O31.50'
_chemical_formula_weight         1967.40

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8087(4)
_cell_length_b                   13.3481(6)
_cell_length_c                   14.8569(7)
_cell_angle_alpha                85.486(2)
_cell_angle_beta                 87.309(2)
_cell_angle_gamma                82.961(2)
_cell_volume                     1923.16(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7993
_cell_measurement_theta_min      3.0547
_cell_measurement_theta_max      26.1746

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             997
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.436
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_T_max  0.7454
_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            28458
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6755
_reflns_number_gt                5294
_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)+(0.0018P)²+3.0000P] 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         6755
_refine_ls_number_parameters     456
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1131(4) 0.8235(3) 0.3961(3) 0.0218(12) Uani 1 1 d . . . . .
C2 C 0.1490(5) 0.8170(3) 0.4864(3) 0.0229(12) Uani 1 1 d . . . . .
C3 C 0.1838(5) 0.8990(4) 0.5265(4) 0.0314(13) Uani 1 1 d . . . . .
H3 H 0.2123 0.8918 0.5871 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1770(5) 0.9934(4) 0.4777(4) 0.0361(14) Uani 1 1 d . . . . .
H4 H 0.2009 1.0504 0.5053 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1365(5) 1.0039(4) 0.3909(4) 0.0353(14) Uani 1 1 d . . . . .
H5 H 0.1286 1.0687 0.3589 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1065(5) 0.9203(3) 0.3487(3) 0.0277(13) Uani 1 1 d . . . . .
C7 C 0.0501(5) 0.9330(4) 0.2602(4) 0.0318(13) Uani 1 1 d . . . . .
H7 H 0.0038 0.9973 0.2408 0.038 Uiso 1 1 calc R U . . .
C8 C -0.0339(5) 0.8659(4) 0.1317(3) 0.0350(14) Uani 1 1 d . . . . .
H8A H 0.0180 0.8571 0.0735 0.042 Uiso 1 1 calc R U . . .
H8B H -0.0947 0.9309 0.1272 0.042 Uiso 1 1 calc R U . . .
C9 C -0.1164(5) 0.7774(4) 0.1573(4) 0.0351(14) Uani 1 1 d . . . . .
H9A H -0.1850 0.7952 0.2062 0.042 Uiso 1 1 calc R U . . .
H9B H -0.1658 0.7621 0.1044 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0245(5) 0.6180(4) 0.1175(3) 0.0338(13) Uani 1 1 d . . . . .
H10A H -0.0547 0.6075 0.0818 0.041 Uiso 1 1 calc R U . . .
H10B H 0.0635 0.5515 0.1455 0.041 Uiso 1 1 calc R U . . .
C11 C 0.1331(5) 0.6643(4) 0.0562(3) 0.0386(14) Uani 1 1 d . . . . .
H11A H 0.1933 0.6106 0.0264 0.046 Uiso 1 1 calc R U . . .
H11B H 0.0887 0.7120 0.0089 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3151(5) 0.7630(4) 0.0770(3) 0.0347(13) Uani 1 1 d . U . . .
H12 H 0.3339 0.7584 0.0140 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3962(5) 0.8172(4) 0.2175(4) 0.0287(13) Uani 1 1 d . . . . .
C14 C 0.4003(5) 0.8191(4) 0.1236(4) 0.0339(13) Uani 1 1 d . U . . .
C15 C 0.4934(5) 0.8775(4) 0.0719(4) 0.0418(16) Uani 1 1 d . . . . .
H15 H 0.4990 0.8772 0.0079 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5742(6) 0.9335(4) 0.1148(5) 0.0477(17) Uani 1 1 d . . . . .
H16 H 0.6322 0.9750 0.0801 0.057 Uiso 1 1 calc R U . . .
C17 C 0.5727(5) 0.9308(4) 0.2079(4) 0.0409(15) Uani 1 1 d . . . . .
H17 H 0.6315 0.9688 0.2367 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4860(5) 0.8730(4) 0.2594(4) 0.0312(13) Uani 1 1 d . . . . .
C19 C 0.1370(5) 0.7175(4) 0.6274(3) 0.0327(13) Uani 1 1 d . . . . .
H19A H 0.2285 0.7198 0.6503 0.049 Uiso 1 1 calc R U . . .
H19B H 0.1023 0.6542 0.6506 0.049 Uiso 1 1 calc R U . . .
H19C H 0.0743 0.7751 0.6473 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5621(6) 0.9200(5) 0.3962(4) 0.0605(19) Uani 1 1 d . . . . .
H20A H 0.6588 0.8943 0.3844 0.091 Uiso 1 1 calc R U . . .
H20B H 0.5404 0.9128 0.4612 0.091 Uiso 1 1 calc R U . . .
H20C H 0.5461 0.9916 0.3746 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3412(4) 0.4332(3) 0.2836(3) 0.0219(11) Uani 1 1 d . . . . .
C22 C 0.4312(5) 0.3557(4) 0.2521(3) 0.0293(13) Uani 1 1 d . . . . .
H22 H 0.4905 0.3675 0.2009 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4346(5) 0.2601(4) 0.2958(4) 0.0371(14) Uani 1 1 d . . . . .
H23 H 0.4979 0.2058 0.2763 0.045 Uiso 1 1 calc R U . . .
C24 C 0.3441(5) 0.2450(4) 0.3686(3) 0.0294(13) Uani 1 1 d . . . . .
H24 H 0.3413 0.1793 0.3978 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2586(4) 0.3260(3) 0.3982(3) 0.0195(11) Uani 1 1 d . . . . .
C26 C 0.3204(4) 0.5376(3) 0.2366(3) 0.0206(11) Uani 1 1 d . . . . .
H26A H 0.4013 0.5733 0.2442 0.025 Uiso 1 1 calc R U . . .
H26B H 0.3097 0.5330 0.1712 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1538(4) 0.3199(3) 0.4765(3) 0.0207(11) Uani 1 1 d . . . . .
H27A H 0.1057 0.2594 0.4732 0.025 Uiso 1 1 calc R U . . .
H27B H 0.2016 0.3129 0.5343 0.025 Uiso 1 1 calc R U . . .
C28 C 0.3065(5) 0.4373(5) 0.7071(4) 0.0473(17) Uani 1 1 d . . . . .
H28A H 0.3309 0.3638 0.7146 0.071 Uiso 1 1 calc R U . . .
H28B H 0.2699 0.4623 0.7647 0.071 Uiso 1 1 calc R U . . .
H28C H 0.3885 0.4696 0.6876 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1994(5) 0.4621(3) 0.6369(3) 0.0217(11) Uani 1 1 d . . . . .
C30 C 0.4478(5) 0.6457(4) 0.4834(3) 0.0280(12) Uani 1 1 d . . . . .
H30A H 0.4357 0.6013 0.5382 0.042 Uiso 1 1 calc R U . . .
H30B H 0.4269 0.7165 0.4977 0.042 Uiso 1 1 calc R U . . .
H30C H 0.5430 0.6337 0.4601 0.042 Uiso 1 1 calc R U . . .
Co1 Co 0.14682(6) 0.72843(5) 0.23386(4) 0.02256(17) Uani 1 1 d . . . . .
Dy1 Dy 0.12416(2) 0.56541(2) 0.42808(2) 0.01613(7) Uani 1 1 d . . . . .
N1 N 0.0594(4) 0.8621(3) 0.2065(3) 0.0287(10) Uani 1 1 d . . . . .
N2 N -0.0206(4) 0.6877(3) 0.1880(3) 0.0281(10) Uani 1 1 d . . . . .
H2A H -0.0677 0.6493 0.2384 0.034 Uiso 1 1 d R U . . .
N3 N 0.2137(4) 0.7176(3) 0.1132(3) 0.0298(10) Uani 1 1 d . . . . .
N4 N 0.2591(4) 0.4193(3) 0.3577(2) 0.0184(9) Uani 1 1 d . . . . .
N5 N 0.2211(5) 0.8507(3) 0.8411(3) 0.0425(13) Uani 1 1 d D . . . .
O1 O 0.0822(3) 0.7414(2) 0.3589(2) 0.0195(7) Uani 1 1 d . . . . .
O2 O 0.3148(3) 0.7642(2) 0.2706(2) 0.0251(8) Uani 1 1 d . . . . .
O3 O 0.1455(3) 0.7222(2) 0.5301(2) 0.0218(8) Uani 1 1 d . . . . .
O4 O 0.4780(4) 0.8646(3) 0.3507(3) 0.0396(10) Uani 1 1 d . . . . .
O5 O 0.2011(3) 0.5919(2) 0.27444(19) 0.0183(7) Uani 1 1 d . . . . .
O6 O 0.0581(3) 0.40623(19) 0.47435(19) 0.0151(7) Uani 1 1 d . . . . .
O7 O 0.2347(3) 0.5069(2) 0.5636(2) 0.0194(7) Uani 1 1 d . . . . .
O8 O -0.0797(3) 0.5625(2) 0.3419(2) 0.0230(8) Uani 1 1 d . . . . .
O9 O 0.3566(3) 0.6246(2) 0.4165(2) 0.0227(8) Uani 1 1 d . . . . .
H9 H 0.3514 0.6750 0.3775 0.027 Uiso 1 1 d R U . . .
O11 O 0.1338(5) 0.8757(3) 0.9025(3) 0.0748(15) Uani 1 1 d . . . . .
O12 O 0.2082(5) 0.8883(3) 0.7652(3) 0.0648(13) Uani 1 1 d . . . . .
O10A O 0.3367(18) 0.805(2) 0.8614(7) 0.064(7) Uani 0.69(6) 1 d . . P A 1
O10B O 0.283(6) 0.762(2) 0.8479(19) 0.052(10) Uani 0.31(6) 1 d D U P A 2


_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 1.338(5) . ?
C1 C2 1.396(7) . ?
C1 C6 1.417(6) . ?
C2 C3 1.372(6) . ?
C2 O3 1.380(5) . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(7) . ?
C7 N1 1.278(6) . ?
C7 H7 0.9500 . ?
C8 N1 1.466(6) . ?
C8 C9 1.526(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N2 1.485(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.473(6) . ?
C10 C11 1.526(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N3 1.464(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.301(6) . ?
C12 C14 1.424(7) . ?
C12 H12 0.9500 . ?
C13 O2 1.324(5) . ?
C13 C14 1.391(7) . ?
C13 C18 1.416(7) . ?
C14 C15 1.430(6) . ?
C15 C16 1.364(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 O4 1.353(6) . ?
C19 O3 1.440(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O4 1.401(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N4 1.348(5) . ?
C21 C22 1.372(6) . ?
C21 C26 1.503(6) . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9500 . ?
C25 N4 1.340(5) . ?
C25 C27 1.520(6) . ?
C26 O5 1.416(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O6 1.393(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.504(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O7 1.256(5) . ?
C29 O8 1.276(5) 2_566 ?
C30 O9 1.434(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Co1 O2 1.886(3) . ?
Co1 N3 1.890(4) . ?
Co1 O5 1.894(3) . ?
Co1 N1 1.905(4) . ?
Co1 O1 1.949(3) . ?
Co1 N2 1.960(4) . ?
Dy1 O6 2.262(3) 2_566 ?
Dy1 O6 2.339(3) . ?
Dy1 O7 2.365(3) . ?
Dy1 O5 2.384(3) . ?
Dy1 O8 2.430(3) . ?
Dy1 O1 2.483(3) . ?
Dy1 N4 2.491(4) . ?
Dy1 O9 2.497(3) . ?
Dy1 O3 2.713(3) . ?
N2 H2A 1.0000 . ?
N5 O12 1.204(5) . ?
N5 O11 1.257(5) . ?
N5 O10A 1.259(9) . ?
N5 O10B 1.264(9) . ?
O6 Dy1 2.262(3) 2_566 ?
O8 C29 1.276(5) 2_566 ?
O9 H9 0.8499 . ?

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 120.1(4) . . ?
O1 C1 C6 123.0(5) . . ?
C2 C1 C6 116.9(5) . . ?
C3 C2 O3 124.1(4) . . ?
C3 C2 C1 121.8(4) . . ?
O3 C2 C1 114.1(4) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 C7 120.2(4) . . ?
C1 C6 C7 118.4(5) . . ?
N1 C7 C6 123.2(4) . . ?
N1 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
N1 C8 C9 103.3(4) . . ?
N1 C8 H8A 111.1 . . ?
C9 C8 H8A 111.1 . . ?
N1 C8 H8B 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
N2 C9 C8 108.9(4) . . ?
N2 C9 H9A 109.9 . . ?
C8 C9 H9A 109.9 . . ?
N2 C9 H9B 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
N2 C10 C11 108.3(4) . . ?
N2 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
N3 C11 C10 107.3(4) . . ?
N3 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
N3 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
N3 C12 C14 125.6(5) . . ?
N3 C12 H12 117.2 . . ?
C14 C12 H12 117.2 . . ?
O2 C13 C14 123.8(5) . . ?
O2 C13 C18 117.6(5) . . ?
C14 C13 C18 118.6(4) . . ?
C13 C14 C12 121.7(4) . . ?
C13 C14 C15 119.7(5) . . ?
C12 C14 C15 118.6(5) . . ?
C16 C15 C14 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
O4 C18 C17 124.7(5) . . ?
O4 C18 C13 114.7(4) . . ?
C17 C18 C13 120.6(5) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 121.7(4) . . ?
N4 C21 C26 114.7(4) . . ?
C22 C21 C26 123.5(4) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.3(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N4 C25 C24 121.7(4) . . ?
N4 C25 C27 113.6(4) . . ?
C24 C25 C27 124.7(4) . . ?
O5 C26 C21 109.0(3) . . ?
O5 C26 H26A 109.9 . . ?
C21 C26 H26A 109.9 . . ?
O5 C26 H26B 109.9 . . ?
C21 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
O6 C27 C25 110.9(3) . . ?
O6 C27 H27A 109.5 . . ?
C25 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 O8 125.8(4) . 2_566 ?
O7 C29 C28 117.3(4) . . ?
O8 C29 C28 116.9(4) 2_566 . ?
O9 C30 H30A 109.5 . . ?
O9 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O9 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 Co1 N3 92.45(16) . . ?
O2 Co1 O5 89.94(13) . . ?
N3 Co1 O5 96.43(15) . . ?
O2 Co1 N1 97.45(16) . . ?
N3 Co1 N1 91.92(17) . . ?
O5 Co1 N1 168.62(14) . . ?
O2 Co1 O1 86.04(13) . . ?
N3 Co1 O1 178.45(16) . . ?
O5 Co1 O1 83.93(12) . . ?
N1 Co1 O1 87.94(15) . . ?
O2 Co1 N2 175.91(15) . . ?
N3 Co1 N2 83.65(17) . . ?
O5 Co1 N2 89.28(15) . . ?
N1 Co1 N2 83.95(17) . . ?
O1 Co1 N2 97.87(15) . . ?
O6 Dy1 O6 73.96(11) 2_566 . ?
O6 Dy1 O7 81.59(10) 2_566 . ?
O6 Dy1 O7 71.94(10) . . ?
O6 Dy1 O5 143.80(10) 2_566 . ?
O6 Dy1 O5 117.08(10) . . ?
O7 Dy1 O5 134.19(10) . . ?
O6 Dy1 O8 73.64(10) 2_566 . ?
O6 Dy1 O8 77.73(10) . . ?
O7 Dy1 O8 145.08(9) . . ?
O5 Dy1 O8 75.51(10) . . ?
O6 Dy1 O1 91.04(9) 2_566 . ?
O6 Dy1 O1 153.37(9) . . ?
O7 Dy1 O1 128.48(10) . . ?
O5 Dy1 O1 63.72(9) . . ?
O8 Dy1 O1 76.96(10) . . ?
O6 Dy1 N4 138.29(10) 2_566 . ?
O6 Dy1 N4 64.37(10) . . ?
O7 Dy1 N4 87.14(11) . . ?
O5 Dy1 N4 62.78(11) . . ?
O8 Dy1 N4 95.15(11) . . ?
O1 Dy1 N4 126.18(11) . . ?
O6 Dy1 O9 132.82(10) 2_566 . ?
O6 Dy1 O9 130.33(10) . . ?
O7 Dy1 O9 72.89(10) . . ?
O5 Dy1 O9 68.64(10) . . ?
O8 Dy1 O9 141.86(9) . . ?
O1 Dy1 O9 75.92(10) . . ?
N4 Dy1 O9 80.00(11) . . ?
O6 Dy1 O3 67.60(9) 2_566 . ?
O6 Dy1 O3 128.38(9) . . ?
O7 Dy1 O3 69.56(9) . . ?
O5 Dy1 O3 114.33(9) . . ?
O8 Dy1 O3 120.28(10) . . ?
O1 Dy1 O3 60.68(9) . . ?
N4 Dy1 O3 143.33(10) . . ?
O9 Dy1 O3 66.51(9) . . ?
C7 N1 C8 121.2(4) . . ?
C7 N1 Co1 124.4(4) . . ?
C8 N1 Co1 111.6(3) . . ?
C10 N2 C9 114.5(4) . . ?
C10 N2 Co1 106.3(3) . . ?
C9 N2 Co1 111.0(3) . . ?
C10 N2 H2A 108.3 . . ?
C9 N2 H2A 108.2 . . ?
Co1 N2 H2A 108.2 . . ?
C12 N3 C11 119.5(4) . . ?
C12 N3 Co1 124.2(4) . . ?
C11 N3 Co1 115.9(3) . . ?
C25 N4 C21 119.2(4) . . ?
C25 N4 Dy1 119.4(3) . . ?
C21 N4 Dy1 121.2(3) . . ?
O12 N5 O11 120.3(5) . . ?
O12 N5 O10A 117.9(7) . . ?
O11 N5 O10A 119.9(7) . . ?
O12 N5 O10B 115.5(13) . . ?
O11 N5 O10B 117.5(12) . . ?
C1 O1 Co1 115.5(3) . . ?
C1 O1 Dy1 125.0(3) . . ?
Co1 O1 Dy1 103.23(12) . . ?
C13 O2 Co1 123.4(3) . . ?
C2 O3 C19 116.4(4) . . ?
C2 O3 Dy1 117.9(3) . . ?
C19 O3 Dy1 125.3(3) . . ?
C18 O4 C20 117.4(4) . . ?
C26 O5 Co1 120.5(2) . . ?
C26 O5 Dy1 123.5(2) . . ?
Co1 O5 Dy1 108.81(13) . . ?
C27 O6 Dy1 125.7(2) . 2_566 ?
C27 O6 Dy1 120.8(2) . . ?
Dy1 O6 Dy1 106.04(11) 2_566 . ?
C29 O7 Dy1 135.0(3) . . ?
C29 O8 Dy1 133.1(3) 2_566 . ?
C30 O9 Dy1 132.3(3) . . ?
C30 O9 H9 106.5 . . ?
Dy1 O9 H9 106.1 . . ?

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 178.8(4) . . . . ?
C6 C1 C2 C3 -3.5(7) . . . . ?
O1 C1 C2 O3 -1.4(6) . . . . ?
C6 C1 C2 O3 176.3(4) . . . . ?
O3 C2 C3 C4 -176.6(4) . . . . ?
C1 C2 C3 C4 3.2(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 -2.5(8) . . . . ?
C4 C5 C6 C1 2.2(7) . . . . ?
C4 C5 C6 C7 173.6(5) . . . . ?
O1 C1 C6 C5 178.5(4) . . . . ?
C2 C1 C6 C5 0.8(7) . . . . ?
O1 C1 C6 C7 6.9(7) . . . . ?
C2 C1 C6 C7 -170.8(4) . . . . ?
C5 C6 C7 N1 157.6(5) . . . . ?
C1 C6 C7 N1 -30.7(7) . . . . ?
N1 C8 C9 N2 -45.2(5) . . . . ?
N2 C10 C11 N3 35.3(5) . . . . ?
O2 C13 C14 C12 0.1(8) . . . . ?
C18 C13 C14 C12 178.6(4) . . . . ?
O2 C13 C14 C15 -179.0(4) . . . . ?
C18 C13 C14 C15 -0.5(7) . . . . ?
N3 C12 C14 C13 10.5(8) . . . . ?
N3 C12 C14 C15 -170.4(5) . . . . ?
C13 C14 C15 C16 -2.2(8) . . . . ?
C12 C14 C15 C16 178.7(5) . . . . ?
C14 C15 C16 C17 3.4(8) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C16 C17 C18 O4 179.3(5) . . . . ?
C16 C17 C18 C13 -1.0(8) . . . . ?
O2 C13 C18 O4 0.4(6) . . . . ?
C14 C13 C18 O4 -178.2(4) . . . . ?
O2 C13 C18 C17 -179.3(4) . . . . ?
C14 C13 C18 C17 2.1(7) . . . . ?
N4 C21 C22 C23 2.1(8) . . . . ?
C26 C21 C22 C23 -174.5(5) . . . . ?
C21 C22 C23 C24 1.8(8) . . . . ?
C22 C23 C24 C25 -3.2(8) . . . . ?
C23 C24 C25 N4 0.8(8) . . . . ?
C23 C24 C25 C27 179.5(5) . . . . ?
N4 C21 C26 O5 -9.8(5) . . . . ?
C22 C21 C26 O5 167.1(4) . . . . ?
N4 C25 C27 O6 15.4(5) . . . . ?
C24 C25 C27 O6 -163.3(4) . . . . ?
C6 C7 N1 C8 160.0(4) . . . . ?
C6 C7 N1 Co1 0.5(7) . . . . ?
C9 C8 N1 C7 -114.3(5) . . . . ?
C9 C8 N1 Co1 47.5(4) . . . . ?
C11 C10 N2 C9 76.8(5) . . . . ?
C11 C10 N2 Co1 -46.2(4) . . . . ?
C8 C9 N2 C10 -95.5(5) . . . . ?
C8 C9 N2 Co1 24.9(5) . . . . ?
C14 C12 N3 C11 178.8(5) . . . . ?
C14 C12 N3 Co1 6.7(7) . . . . ?
C10 C11 N3 C12 179.1(4) . . . . ?
C10 C11 N3 Co1 -8.1(5) . . . . ?
O2 Co1 N3 C12 -23.3(4) . . . . ?
O5 Co1 N3 C12 -113.5(4) . . . . ?
N1 Co1 N3 C12 74.3(4) . . . . ?
N2 Co1 N3 C12 158.0(4) . . . . ?
O2 Co1 N3 C11 164.4(3) . . . . ?
O5 Co1 N3 C11 74.2(3) . . . . ?
N1 Co1 N3 C11 -98.1(4) . . . . ?
N2 Co1 N3 C11 -14.4(4) . . . . ?
C24 C25 N4 C21 3.1(7) . . . . ?
C27 C25 N4 C21 -175.7(4) . . . . ?
C24 C25 N4 Dy1 -171.7(4) . . . . ?
C27 C25 N4 Dy1 9.5(5) . . . . ?
C22 C21 N4 C25 -4.6(7) . . . . ?
C26 C21 N4 C25 172.3(4) . . . . ?
C22 C21 N4 Dy1 170.1(4) . . . . ?
C26 C21 N4 Dy1 -12.9(5) . . . . ?
C2 C1 O1 Co1 -142.1(3) . . . . ?
C6 C1 O1 Co1 40.3(5) . . . . ?
C2 C1 O1 Dy1 -12.2(6) . . . . ?
C6 C1 O1 Dy1 170.2(3) . . . . ?
C14 C13 O2 Co1 -26.3(6) . . . . ?
C18 C13 O2 Co1 155.2(3) . . . . ?
N3 Co1 O2 C13 32.8(4) . . . . ?
O5 Co1 O2 C13 129.2(4) . . . . ?
N1 Co1 O2 C13 -59.5(4) . . . . ?
O1 Co1 O2 C13 -146.9(4) . . . . ?
C3 C2 O3 C19 19.3(6) . . . . ?
C1 C2 O3 C19 -160.5(4) . . . . ?
C3 C2 O3 Dy1 -167.9(4) . . . . ?
C1 C2 O3 Dy1 12.3(5) . . . . ?
C17 C18 O4 C20 1.1(7) . . . . ?
C13 C18 O4 C20 -178.5(5) . . . . ?
C21 C26 O5 Co1 178.0(3) . . . . ?
C21 C26 O5 Dy1 31.0(5) . . . . ?
O2 Co1 O5 C26 -60.6(3) . . . . ?
N3 Co1 O5 C26 31.9(3) . . . . ?
N1 Co1 O5 C26 168.8(8) . . . . ?
O1 Co1 O5 C26 -146.6(3) . . . . ?
N2 Co1 O5 C26 115.4(3) . . . . ?
O2 Co1 O5 Dy1 90.76(14) . . . . ?
N3 Co1 O5 Dy1 -176.79(16) . . . . ?
N1 Co1 O5 Dy1 -39.9(9) . . . . ?
O1 Co1 O5 Dy1 4.73(13) . . . . ?
N2 Co1 O5 Dy1 -93.26(15) . . . . ?
C25 C27 O6 Dy1 177.8(3) . . . 2_566 ?
C25 C27 O6 Dy1 -36.5(5) . . . . ?
O8 C29 O7 Dy1 -2.3(7) 2_566 . . . ?
C28 C29 O7 Dy1 179.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O2 0.85 1.93 2.757(4) 164.0 .
N2 H2A O8 1.00 1.86 2.805(5) 156.4 .

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.127

# start Validation Reply Form
_vrf_PLAT910_complex_2           
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min)          11 Note   
RESPONSE: Theta min = 3.0547 deg. The theta value of the missing reflections 
are less than 3.0547 deg. and therefore reflections were excluded.                                           
;


#===END


