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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-CuTb
_database_code_depnum_ccdc_archive 'CCDC 1911276'
loop_
_audit_author_name
_audit_author_address
'Xing-Cai Huang'
;Yancheng Teachers University
China
;
_audit_update_record             
;
2019-04-20 deposited with the CCDC.	2019-08-06 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         ?
_chemical_formula_sum            'C27 H24 Cu N11 O4 Tb'
_chemical_formula_weight         789.03

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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                   13.2777(11)
_cell_length_b                   16.2811(14)
_cell_length_c                   14.0218(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.3950(10)
_cell_angle_gamma                90
_cell_volume                     3006.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.53

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             1556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.094
_shelx_estimated_absorpt_T_min   0.524
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4602
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19791
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.926
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6922
_reflns_number_gt                6076
_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 Apex D8 QUEST'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.7338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6922
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41526(3) 0.07828(2) 0.72190(3) 0.03462(9) Uani 1 1 d . . . . .
Tb1 Tb 0.17863(2) 0.05974(2) 0.79237(2) 0.03439(6) Uani 1 1 d . . . . .
C1 C 0.3936(2) -0.04186(17) 0.8697(2) 0.0363(6) Uani 1 1 d . . . . .
C2 C 0.3312(2) -0.10226(18) 0.9035(2) 0.0403(7) Uani 1 1 d . . . . .
C3 C 0.3729(3) -0.1685(2) 0.9563(2) 0.0512(8) Uani 1 1 d . . . . .
H3 H 0.3310 -0.2090 0.9766 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4779(3) -0.1744(2) 0.9788(3) 0.0581(9) Uani 1 1 d . . . . .
H4 H 0.5060 -0.2182 1.0157 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5393(3) -0.1169(2) 0.9475(2) 0.0532(8) Uani 1 1 d . . . . .
H5 H 0.6092 -0.1219 0.9630 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4993(2) -0.04946(18) 0.8916(2) 0.0406(7) Uani 1 1 d . . . . .
C7 C 0.5687(2) 0.0108(2) 0.8623(2) 0.0452(7) Uani 1 1 d . . . . .
H7 H 0.6356 0.0069 0.8911 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6318(3) 0.1272(2) 0.7898(2) 0.0510(8) Uani 1 1 d . . . . .
H8A H 0.6941 0.1069 0.8258 0.061 Uiso 1 1 calc R U . . .
H8B H 0.6162 0.1795 0.8176 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6501(2) 0.1415(2) 0.6861(2) 0.0453(7) Uani 1 1 d . . . . .
C10 C 0.6686(3) 0.0607(2) 0.6358(4) 0.0647(11) Uani 1 1 d . . . . .
H10A H 0.7262 0.0333 0.6703 0.097 Uiso 1 1 calc R U . . .
H10B H 0.6815 0.0717 0.5712 0.097 Uiso 1 1 calc R U . . .
H10C H 0.6097 0.0263 0.6344 0.097 Uiso 1 1 calc R U . . .
C11 C 0.7439(3) 0.1971(3) 0.6886(3) 0.0642(10) Uani 1 1 d . . . . .
H11A H 0.7998 0.1727 0.7290 0.096 Uiso 1 1 calc R U . . .
H11B H 0.7291 0.2499 0.7138 0.096 Uiso 1 1 calc R U . . .
H11C H 0.7613 0.2034 0.6247 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5623(2) 0.1888(2) 0.6308(3) 0.0506(8) Uani 1 1 d . . . . .
H12A H 0.5554 0.2407 0.6632 0.061 Uiso 1 1 calc R U . . .
H12B H 0.5797 0.2010 0.5672 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4089(2) 0.15420(19) 0.5371(2) 0.0406(6) Uani 1 1 d . . . . .
H13 H 0.4419 0.1759 0.4881 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3038(2) 0.13310(17) 0.5111(2) 0.0368(6) Uani 1 1 d . . . . .
C15 C 0.2610(3) 0.1428(2) 0.4137(2) 0.0459(7) Uani 1 1 d . . . . .
H15 H 0.3029 0.1559 0.3676 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1602(3) 0.1331(2) 0.3871(2) 0.0512(8) Uani 1 1 d . . . . .
H16 H 0.1338 0.1376 0.3226 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0956(3) 0.1163(2) 0.4553(2) 0.0465(7) Uani 1 1 d . . . . .
H17 H 0.0261 0.1112 0.4366 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1347(2) 0.10739(17) 0.5504(2) 0.0365(6) Uani 1 1 d . . . . .
C19 C 0.2402(2) 0.11342(17) 0.57988(19) 0.0332(6) Uani 1 1 d . . . . .
C20 C -0.0292(2) 0.0999(3) 0.6046(3) 0.0554(9) Uani 1 1 d . . . . .
H20A H -0.0474 0.1541 0.5818 0.083 Uiso 1 1 calc R U . . .
H20B H -0.0593 0.0890 0.6620 0.083 Uiso 1 1 calc R U . . .
H20C H -0.0533 0.0604 0.5561 0.083 Uiso 1 1 calc R U . . .
C21 C 0.1643(3) -0.1560(3) 0.8932(5) 0.112(2) Uani 1 1 d . . . . .
H21A H 0.1902 -0.2050 0.8669 0.167 Uiso 1 1 calc R U . . .
H21B H 0.0973 -0.1449 0.8614 0.167 Uiso 1 1 calc R U . . .
H21C H 0.1617 -0.1635 0.9608 0.167 Uiso 1 1 calc R U . . .
C22 C 0.4591(3) -0.1147(2) 0.6623(2) 0.0489(8) Uani 1 1 d . . . . .
C23 C 0.1828(3) -0.1161(2) 0.6383(3) 0.0520(8) Uani 1 1 d . . . . .
C24 C 0.2942(3) 0.2481(2) 0.8794(2) 0.0485(8) Uani 1 1 d . . . . .
C25 C 0.0385(3) 0.2459(2) 0.8107(3) 0.0504(8) Uani 1 1 d . . . . .
C26 C 0.1525(3) 0.0608(3) 1.0436(3) 0.0600(10) Uani 1 1 d . . . . .
C27 C -0.0560(3) -0.0268(3) 0.8407(2) 0.0566(9) Uani 1 1 d . . . . .
O1 O 0.34908(15) 0.02073(12) 0.81950(14) 0.0369(4) Uani 1 1 d . . . . .
O2 O 0.27396(14) 0.10371(13) 0.67243(13) 0.0366(4) Uani 1 1 d . . . . .
O3 O 0.22928(18) -0.08873(15) 0.8793(2) 0.0562(6) Uani 1 1 d . . . . .
O4 O 0.07908(15) 0.09392(15) 0.62523(16) 0.0447(5) Uani 1 1 d . . . . .
N1 N 0.5493(2) 0.06895(16) 0.80149(19) 0.0400(6) Uani 1 1 d . . . . .
N2 N 0.46295(18) 0.14681(15) 0.61978(18) 0.0385(5) Uani 1 1 d . . . . .
N3 N 0.4293(3) -0.04930(19) 0.6457(2) 0.0558(7) Uani 1 1 d . . . . .
N4 N 0.2824(2) 0.18203(17) 0.8553(2) 0.0532(7) Uani 1 1 d . . . . .
N5 N 0.0676(3) 0.1807(2) 0.8024(3) 0.0654(9) Uani 1 1 d . . . . .
N6 N -0.0067(3) 0.3145(2) 0.8205(3) 0.0728(10) Uani 1 1 d . . . . .
N7 N 0.1747(3) 0.0639(2) 0.9686(2) 0.0611(9) Uani 1 1 d . . . . .
N8 N 0.1706(2) -0.05768(16) 0.6799(2) 0.0521(7) Uani 1 1 d . . . . .
N9 N 0.1946(4) -0.1787(2) 0.5826(2) 0.0811(12) Uani 1 1 d . . . . .
N10 N 0.0131(2) -0.0026(2) 0.8103(2) 0.0559(7) Uani 1 1 d . . . . .
N11 N -0.1362(3) -0.0606(4) 0.8672(3) 0.119(2) 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
Cu1 O1 1.958(2) . ?
Cu1 O2 1.9590(19) . ?
Cu1 N1 1.981(3) . ?
Cu1 N2 1.982(2) . ?
Cu1 N3 2.354(3) . ?
Cu1 Tb1 3.4262(4) . ?
Tb1 O1 2.334(2) . ?
Tb1 O2 2.3433(19) . ?
Tb1 N10 2.463(3) . ?
Tb1 N8 2.472(3) . ?
Tb1 N5 2.474(3) . ?
Tb1 N7 2.479(3) . ?
Tb1 N4 2.516(3) . ?
Tb1 O4 2.598(2) . ?
Tb1 O3 2.751(2) . ?
C1 O1 1.333(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.406(4) . ?
C2 O3 1.370(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(5) . ?
C7 N1 1.278(4) . ?
C7 H7 0.9300 . ?
C8 N1 1.474(4) . ?
C8 C9 1.523(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.522(5) . ?
C9 C10 1.527(5) . ?
C9 C11 1.536(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.476(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.289(4) . ?
C13 C14 1.438(4) . ?
C13 H13 0.9300 . ?
C14 C19 1.399(4) . ?
C14 C15 1.418(4) . ?
C15 C16 1.352(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 O4 1.376(4) . ?
C18 C19 1.412(4) . ?
C19 O2 1.327(3) . ?
C20 O4 1.432(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O3 1.423(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N3 1.149(4) . ?
C22 N6 1.323(5) 2_546 ?
C23 N8 1.137(4) . ?
C23 N9 1.306(5) . ?
C24 N4 1.132(4) . ?
C24 N9 1.306(5) 2_556 ?
C25 N5 1.142(4) . ?
C25 N6 1.282(5) . ?
C26 N7 1.129(5) . ?
C26 N11 1.296(5) 3_557 ?
C27 N10 1.131(4) . ?
C27 N11 1.294(5) . ?
N6 C22 1.323(5) 2_556 ?
N9 C24 1.306(5) 2_546 ?
N11 C26 1.296(5) 3_557 ?

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 Cu1 O2 81.55(8) . . ?
O1 Cu1 N1 91.21(10) . . ?
O2 Cu1 N1 164.95(10) . . ?
O1 Cu1 N2 171.18(9) . . ?
O2 Cu1 N2 90.32(9) . . ?
N1 Cu1 N2 95.90(11) . . ?
O1 Cu1 N3 87.94(10) . . ?
O2 Cu1 N3 98.85(10) . . ?
N1 Cu1 N3 94.03(11) . . ?
N2 Cu1 N3 96.73(11) . . ?
O1 Cu1 Tb1 41.01(6) . . ?
O2 Cu1 Tb1 41.30(6) . . ?
N1 Cu1 Tb1 128.43(8) . . ?
N2 Cu1 Tb1 130.39(7) . . ?
N3 Cu1 Tb1 100.51(8) . . ?
O1 Tb1 O2 66.30(7) . . ?
O1 Tb1 N10 136.93(9) . . ?
O2 Tb1 N10 140.43(9) . . ?
O1 Tb1 N8 81.66(9) . . ?
O2 Tb1 N8 76.18(9) . . ?
N10 Tb1 N8 77.34(11) . . ?
O1 Tb1 N5 141.20(10) . . ?
O2 Tb1 N5 100.28(10) . . ?
N10 Tb1 N5 77.07(11) . . ?
N8 Tb1 N5 132.43(11) . . ?
O1 Tb1 N7 89.40(10) . . ?
O2 Tb1 N7 142.17(9) . . ?
N10 Tb1 N7 77.03(11) . . ?
N8 Tb1 N7 130.71(11) . . ?
N5 Tb1 N7 80.35(12) . . ?
O1 Tb1 N4 71.47(9) . . ?
O2 Tb1 N4 71.80(9) . . ?
N10 Tb1 N4 138.25(11) . . ?
N8 Tb1 N4 144.34(11) . . ?
N5 Tb1 N4 69.73(11) . . ?
N7 Tb1 N4 73.15(10) . . ?
O1 Tb1 O4 125.11(7) . . ?
O2 Tb1 O4 63.02(7) . . ?
N10 Tb1 O4 79.83(9) . . ?
N8 Tb1 O4 67.35(9) . . ?
N5 Tb1 O4 69.12(10) . . ?
N7 Tb1 O4 145.04(10) . . ?
N4 Tb1 O4 109.81(9) . . ?
O1 Tb1 O3 60.80(7) . . ?
O2 Tb1 O3 117.55(8) . . ?
N10 Tb1 O3 76.30(9) . . ?
N8 Tb1 O3 65.88(9) . . ?
N5 Tb1 O3 141.93(11) . . ?
N7 Tb1 O3 67.51(10) . . ?
N4 Tb1 O3 116.64(9) . . ?
O4 Tb1 O3 130.90(8) . . ?
O1 Tb1 Cu1 33.39(5) . . ?
O2 Tb1 Cu1 33.49(5) . . ?
N10 Tb1 Cu1 158.33(8) . . ?
N8 Tb1 Cu1 81.37(8) . . ?
N5 Tb1 Cu1 121.42(9) . . ?
N7 Tb1 Cu1 115.02(8) . . ?
N4 Tb1 Cu1 63.26(7) . . ?
O4 Tb1 Cu1 95.73(5) . . ?
O3 Tb1 Cu1 91.39(5) . . ?
O1 C1 C6 123.1(3) . . ?
O1 C1 C2 118.2(3) . . ?
C6 C1 C2 118.7(3) . . ?
O3 C2 C3 124.9(3) . . ?
O3 C2 C1 114.2(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 122.4(3) . . ?
C5 C6 C7 118.6(3) . . ?
N1 C7 C6 127.9(3) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
N1 C8 C9 114.6(3) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C12 C9 C8 111.0(3) . . ?
C12 C9 C10 111.0(3) . . ?
C8 C9 C10 111.3(3) . . ?
C12 C9 C11 106.2(3) . . ?
C8 C9 C11 107.2(3) . . ?
C10 C9 C11 109.9(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 115.7(3) . . ?
N2 C12 H12A 108.3 . . ?
C9 C12 H12A 108.3 . . ?
N2 C12 H12B 108.3 . . ?
C9 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
N2 C13 C14 128.0(3) . . ?
N2 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C19 C14 C15 119.2(3) . . ?
C19 C14 C13 122.2(3) . . ?
C15 C14 C13 118.2(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 O4 125.7(3) . . ?
C17 C18 C19 120.8(3) . . ?
O4 C18 C19 113.4(2) . . ?
O2 C19 C14 122.9(3) . . ?
O2 C19 C18 118.4(2) . . ?
C14 C19 C18 118.6(3) . . ?
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 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N6 171.5(4) . 2_546 ?
N8 C23 N9 174.2(4) . . ?
N4 C24 N9 173.1(4) . 2_556 ?
N5 C25 N6 171.8(4) . . ?
N7 C26 N11 174.0(4) . 3_557 ?
N10 C27 N11 173.4(5) . . ?
C1 O1 Cu1 121.82(19) . . ?
C1 O1 Tb1 130.43(18) . . ?
Cu1 O1 Tb1 105.60(8) . . ?
C19 O2 Cu1 124.01(17) . . ?
C19 O2 Tb1 126.33(17) . . ?
Cu1 O2 Tb1 105.22(8) . . ?
C2 O3 C21 116.0(3) . . ?
C2 O3 Tb1 115.37(18) . . ?
C21 O3 Tb1 128.3(2) . . ?
C18 O4 C20 117.3(2) . . ?
C18 O4 Tb1 117.46(17) . . ?
C20 O4 Tb1 125.3(2) . . ?
C7 N1 C8 117.6(3) . . ?
C7 N1 Cu1 121.4(2) . . ?
C8 N1 Cu1 121.0(2) . . ?
C13 N2 C12 115.9(3) . . ?
C13 N2 Cu1 120.7(2) . . ?
C12 N2 Cu1 123.3(2) . . ?
C22 N3 Cu1 140.4(3) . . ?
C24 N4 Tb1 154.8(3) . . ?
C25 N5 Tb1 163.4(3) . . ?
C25 N6 C22 124.1(3) . 2_556 ?
C26 N7 Tb1 165.6(3) . . ?
C23 N8 Tb1 167.4(3) . . ?
C24 N9 C23 119.0(3) 2_546 . ?
C27 N10 Tb1 163.8(3) . . ?
C27 N11 C26 121.6(4) . 3_557 ?

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
C13 H13 N6 0.93 2.54 3.408(5) 156.4 4_665
C20 H20B N10 0.96 2.64 3.317(5) 128.0 .
C21 H21B N10 0.96 2.63 3.320(6) 128.9 .

_refine_diff_density_max         1.229
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.084


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-CuGd
_database_code_depnum_ccdc_archive 'CCDC 1911277'
loop_
_audit_author_name
_audit_author_address
'Xing-Cai Huang'
;Yancheng Teachers University
China
;
_audit_update_record             
;
2019-04-20 deposited with the CCDC.	2019-08-06 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         ?
_chemical_formula_sum            'C27 H24 Cu Gd N11 O4'
_chemical_formula_weight         787.36

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'
Cu Cu 0.3201 1.2651 '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                   13.244(11)
_cell_length_b                   16.166(14)
_cell_length_c                   14.029(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.826(14)
_cell_angle_gamma                90
_cell_volume                     2976(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3552
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      19.36

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.978
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5544
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37598
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.932
_diffrn_reflns_theta_max         28.127
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7144
_reflns_number_gt                5086
_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 Apex D8 QUEST'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+1.3566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7144
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Cu1 Cu 0.41585(5) 0.07836(4) 0.72186(5) 0.03744(17) Uani 1 1 d . . . . .
Gd1 Gd 0.17842(2) 0.05974(2) 0.79180(2) 0.03451(9) Uani 1 1 d . . . . .
C1 C 0.3946(4) -0.0414(3) 0.8693(4) 0.0362(12) Uani 1 1 d . . . . .
C2 C 0.3318(4) -0.1022(3) 0.9037(4) 0.0426(14) Uani 1 1 d . . . . .
C3 C 0.3734(5) -0.1681(4) 0.9551(4) 0.0515(16) Uani 1 1 d . . . . .
H3 H 0.3314 -0.2092 0.9744 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4784(5) -0.1739(4) 0.9790(5) 0.0590(18) Uani 1 1 d . . . . .
H4 H 0.5064 -0.2176 1.0168 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5405(5) -0.1163(4) 0.9474(4) 0.0534(16) Uani 1 1 d . . . . .
H5 H 0.6108 -0.1213 0.9629 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4992(4) -0.0489(3) 0.8912(4) 0.0430(13) Uani 1 1 d . . . . .
C7 C 0.5696(4) 0.0108(4) 0.8625(4) 0.0462(14) Uani 1 1 d . . . . .
H7 H 0.6369 0.0065 0.8916 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6330(4) 0.1269(4) 0.7904(4) 0.0505(15) Uani 1 1 d . . . . .
H8A H 0.6954 0.1062 0.8268 0.061 Uiso 1 1 calc R U . . .
H8B H 0.6179 0.1797 0.8180 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6513(4) 0.1408(4) 0.6870(4) 0.0444(14) Uani 1 1 d . . . . .
C10 C 0.6696(5) 0.0604(4) 0.6373(5) 0.0661(19) Uani 1 1 d . . . . .
H10A H 0.7257 0.0317 0.6735 0.099 Uiso 1 1 calc R U . . .
H10B H 0.6854 0.0718 0.5738 0.099 Uiso 1 1 calc R U . . .
H10C H 0.6095 0.0267 0.6330 0.099 Uiso 1 1 calc R U . . .
C11 C 0.7450(5) 0.1968(4) 0.6901(5) 0.0657(19) Uani 1 1 d . . . . .
H11A H 0.8023 0.1707 0.7277 0.099 Uiso 1 1 calc R U . . .
H11B H 0.7315 0.2489 0.7188 0.099 Uiso 1 1 calc R U . . .
H11C H 0.7600 0.2058 0.6259 0.099 Uiso 1 1 calc R U . . .
C12 C 0.5632(4) 0.1888(4) 0.6324(5) 0.0536(16) Uani 1 1 d . . . . .
H12A H 0.5566 0.2408 0.6656 0.064 Uiso 1 1 calc R U . . .
H12B H 0.5803 0.2018 0.5690 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4100(4) 0.1550(3) 0.5379(4) 0.0409(13) Uani 1 1 d . . . . .
H13 H 0.4434 0.1775 0.4898 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3043(4) 0.1335(3) 0.5108(4) 0.0358(12) Uani 1 1 d . . . . .
C15 C 0.2613(5) 0.1432(4) 0.4146(4) 0.0488(15) Uani 1 1 d . . . . .
H15 H 0.3031 0.1564 0.3686 0.059 Uiso 1 1 calc R U . . .
C16 C 0.1597(5) 0.1337(4) 0.3873(4) 0.0510(15) Uani 1 1 d . . . . .
H16 H 0.1327 0.1387 0.3227 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0962(5) 0.1166(4) 0.4550(4) 0.0490(15) Uani 1 1 d . . . . .
H17 H 0.0264 0.1113 0.4363 0.059 Uiso 1 1 calc R U . . .
C18 C 0.1358(4) 0.1073(3) 0.5499(4) 0.0386(13) Uani 1 1 d . . . . .
C19 C 0.2406(4) 0.1138(3) 0.5799(4) 0.0344(12) Uani 1 1 d . . . . .
C20 C -0.0295(4) 0.0994(4) 0.6034(5) 0.0524(16) Uani 1 1 d . . . . .
H20A H -0.0481 0.1530 0.5772 0.079 Uiso 1 1 calc R U . . .
H20B H -0.0595 0.0912 0.6612 0.079 Uiso 1 1 calc R U . . .
H20C H -0.0537 0.0575 0.5573 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1641(6) -0.1556(5) 0.8933(8) 0.113(4) Uani 1 1 d . . . . .
H21A H 0.1913 -0.2063 0.8720 0.170 Uiso 1 1 calc R U . . .
H21B H 0.0980 -0.1458 0.8577 0.170 Uiso 1 1 calc R U . . .
H21C H 0.1582 -0.1596 0.9606 0.170 Uiso 1 1 calc R U . . .
C22 C 0.4588(5) -0.1147(4) 0.6621(5) 0.0518(16) Uani 1 1 d . . . . .
C23 C 0.1831(5) -0.1157(4) 0.6381(5) 0.0521(16) Uani 1 1 d . . . . .
C24 C 0.2926(5) 0.2474(4) 0.8796(4) 0.0486(15) Uani 1 1 d . . . . .
C25 C 0.0371(5) 0.2462(4) 0.8099(5) 0.0528(16) Uani 1 1 d . . . . .
C26 C 0.1519(5) 0.0603(5) 1.0428(5) 0.0614(19) Uani 1 1 d . . . . .
C27 C -0.0566(5) -0.0268(5) 0.8403(5) 0.0603(18) Uani 1 1 d . . . . .
O1 O 0.3497(3) 0.0210(2) 0.8194(3) 0.0387(9) Uani 1 1 d . . . . .
O2 O 0.2748(3) 0.1039(2) 0.6730(3) 0.0367(8) Uani 1 1 d . . . . .
O3 O 0.2301(3) -0.0892(2) 0.8780(3) 0.0572(12) Uani 1 1 d . . . . .
O4 O 0.0798(3) 0.0940(2) 0.6249(3) 0.0446(9) Uani 1 1 d . . . . .
N1 N 0.5500(3) 0.0690(3) 0.8015(3) 0.0436(11) Uani 1 1 d . . . . .
N2 N 0.4631(3) 0.1465(3) 0.6207(3) 0.0375(10) Uani 1 1 d . . . . .
N3 N 0.4287(4) -0.0493(3) 0.6449(4) 0.0593(14) Uani 1 1 d . . . . .
N4 N 0.2825(4) 0.1814(3) 0.8561(4) 0.0521(13) Uani 1 1 d . . . . .
N5 N 0.0666(4) 0.1807(4) 0.8018(4) 0.0675(16) Uani 1 1 d . . . . .
N6 N -0.0059(4) 0.3152(3) 0.8217(5) 0.0748(18) Uani 1 1 d . . . . .
N7 N 0.1741(4) 0.0638(4) 0.9676(4) 0.0639(15) Uani 1 1 d . . . . .
N8 N 0.1704(4) -0.0578(3) 0.6794(4) 0.0561(14) Uani 1 1 d . . . . .
N9 N 0.1964(5) -0.1787(3) 0.5817(4) 0.083(2) Uani 1 1 d . . . . .
N10 N 0.0109(4) -0.0034(3) 0.8084(4) 0.0548(14) Uani 1 1 d . . . . .
N11 N -0.1369(5) -0.0597(6) 0.8671(5) 0.121(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
Cu1 O2 1.945(4) . ?
Cu1 O1 1.955(4) . ?
Cu1 N2 1.965(5) . ?
Cu1 N1 1.972(5) . ?
Cu1 N3 2.345(6) . ?
Cu1 Gd1 3.432(3) . ?
Gd1 O1 2.334(4) . ?
Gd1 O2 2.344(4) . ?
Gd1 N8 2.461(5) . ?
Gd1 N5 2.468(6) . ?
Gd1 N7 2.476(6) . ?
Gd1 N10 2.481(5) . ?
Gd1 N4 2.498(5) . ?
Gd1 O4 2.581(4) . ?
Gd1 O3 2.739(4) . ?
C1 O1 1.323(6) . ?
C1 C6 1.384(8) . ?
C1 C2 1.414(8) . ?
C2 C3 1.359(8) . ?
C2 O3 1.363(7) . ?
C3 C4 1.389(8) . ?
C4 C5 1.355(9) . ?
C5 C6 1.411(8) . ?
C6 C7 1.437(8) . ?
C7 N1 1.274(7) . ?
C8 N1 1.469(7) . ?
C8 C9 1.519(8) . ?
C9 C10 1.511(8) . ?
C9 C12 1.518(8) . ?
C9 C11 1.532(8) . ?
C12 N2 1.482(7) . ?
C13 N2 1.280(7) . ?
C13 C14 1.441(7) . ?
C14 C15 1.400(8) . ?
C14 C19 1.406(7) . ?
C15 C16 1.357(8) . ?
C16 C17 1.380(8) . ?
C17 C18 1.371(8) . ?
C18 O4 1.384(6) . ?
C18 C19 1.398(7) . ?
C19 O2 1.332(6) . ?
C20 O4 1.441(6) . ?
C21 O3 1.419(7) . ?
C22 N3 1.143(8) . ?
C22 N6 1.299(8) 2_546 ?
C23 N8 1.126(7) . ?
C23 N9 1.316(8) . ?
C24 N4 1.119(7) . ?
C24 N9 1.312(8) 2_556 ?
C25 N5 1.140(7) . ?
C25 N6 1.273(8) . ?
C26 N7 1.134(8) . ?
C26 N11 1.306(9) 3_557 ?
C27 N10 1.119(7) . ?
C27 N11 1.290(9) . ?
N6 C22 1.299(8) 2_556 ?
N9 C24 1.312(8) 2_546 ?
N11 C26 1.306(9) 3_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 81.19(15) . . ?
O2 Cu1 N2 90.64(17) . . ?
O1 Cu1 N2 171.09(16) . . ?
O2 Cu1 N1 164.65(18) . . ?
O1 Cu1 N1 91.25(18) . . ?
N2 Cu1 N1 95.8(2) . . ?
O2 Cu1 N3 98.69(18) . . ?
O1 Cu1 N3 88.43(18) . . ?
N2 Cu1 N3 96.4(2) . . ?
N1 Cu1 N3 94.4(2) . . ?
O2 Cu1 Gd1 41.05(11) . . ?
O1 Cu1 Gd1 40.84(10) . . ?
N2 Cu1 Gd1 130.51(13) . . ?
N1 Cu1 Gd1 128.39(15) . . ?
N3 Cu1 Gd1 100.44(14) . . ?
O1 Gd1 O2 65.71(13) . . ?
O1 Gd1 N8 81.68(15) . . ?
O2 Gd1 N8 76.10(16) . . ?
O1 Gd1 N5 141.24(16) . . ?
O2 Gd1 N5 100.83(17) . . ?
N8 Gd1 N5 132.39(18) . . ?
O1 Gd1 N7 89.76(16) . . ?
O2 Gd1 N7 142.09(16) . . ?
N8 Gd1 N7 130.82(19) . . ?
N5 Gd1 N7 80.0(2) . . ?
O1 Gd1 N10 137.34(16) . . ?
O2 Gd1 N10 140.55(15) . . ?
N8 Gd1 N10 77.41(18) . . ?
N5 Gd1 N10 76.68(19) . . ?
N7 Gd1 N10 76.99(18) . . ?
O1 Gd1 N4 71.06(15) . . ?
O2 Gd1 N4 71.94(15) . . ?
N8 Gd1 N4 144.30(18) . . ?
N5 Gd1 N4 70.20(19) . . ?
N7 Gd1 N4 72.90(17) . . ?
N10 Gd1 N4 138.24(17) . . ?
O1 Gd1 O4 124.62(12) . . ?
O2 Gd1 O4 63.05(13) . . ?
N8 Gd1 O4 67.19(16) . . ?
N5 Gd1 O4 69.41(17) . . ?
N7 Gd1 O4 145.14(17) . . ?
N10 Gd1 O4 79.93(15) . . ?
N4 Gd1 O4 110.15(15) . . ?
O1 Gd1 O3 60.83(12) . . ?
O2 Gd1 O3 117.02(13) . . ?
N8 Gd1 O3 65.84(17) . . ?
N5 Gd1 O3 141.90(18) . . ?
N7 Gd1 O3 67.78(17) . . ?
N10 Gd1 O3 76.69(15) . . ?
N4 Gd1 O3 116.13(16) . . ?
O4 Gd1 O3 130.86(13) . . ?
O1 Gd1 Cu1 33.22(9) . . ?
O2 Gd1 Cu1 33.02(8) . . ?
N8 Gd1 Cu1 81.13(13) . . ?
N5 Gd1 Cu1 121.78(15) . . ?
N7 Gd1 Cu1 115.39(14) . . ?
N10 Gd1 Cu1 158.20(13) . . ?
N4 Gd1 Cu1 63.41(12) . . ?
O4 Gd1 Cu1 95.27(10) . . ?
O3 Gd1 Cu1 91.14(9) . . ?
O1 C1 C6 123.3(5) . . ?
O1 C1 C2 118.0(5) . . ?
C6 C1 C2 118.7(5) . . ?
C3 C2 O3 125.1(5) . . ?
C3 C2 C1 120.7(6) . . ?
O3 C2 C1 114.1(5) . . ?
C2 C3 C4 120.0(6) . . ?
C5 C4 C3 120.5(6) . . ?
C4 C5 C6 120.5(6) . . ?
C1 C6 C5 119.4(5) . . ?
C1 C6 C7 123.2(5) . . ?
C5 C6 C7 117.3(5) . . ?
N1 C7 C6 127.1(5) . . ?
N1 C8 C9 114.5(5) . . ?
C10 C9 C12 111.6(5) . . ?
C10 C9 C8 111.7(5) . . ?
C12 C9 C8 110.3(5) . . ?
C10 C9 C11 109.9(5) . . ?
C12 C9 C11 106.0(5) . . ?
C8 C9 C11 107.1(5) . . ?
N2 C12 C9 115.8(5) . . ?
N2 C13 C14 127.4(5) . . ?
C15 C14 C19 119.1(5) . . ?
C15 C14 C13 118.7(5) . . ?
C19 C14 C13 121.7(5) . . ?
C16 C15 C14 121.2(6) . . ?
C15 C16 C17 120.1(6) . . ?
C18 C17 C16 120.2(6) . . ?
C17 C18 O4 125.6(5) . . ?
C17 C18 C19 121.1(5) . . ?
O4 C18 C19 113.3(5) . . ?
O2 C19 C18 118.5(5) . . ?
O2 C19 C14 123.2(5) . . ?
C18 C19 C14 118.3(5) . . ?
N3 C22 N6 171.3(7) . 2_546 ?
N8 C23 N9 174.1(7) . . ?
N4 C24 N9 172.7(7) . 2_556 ?
N5 C25 N6 172.9(8) . . ?
N7 C26 N11 173.4(7) . 3_557 ?
N10 C27 N11 172.6(8) . . ?
C1 O1 Cu1 121.4(3) . . ?
C1 O1 Gd1 130.4(3) . . ?
Cu1 O1 Gd1 105.95(15) . . ?
C19 O2 Cu1 123.6(3) . . ?
C19 O2 Gd1 126.0(3) . . ?
Cu1 O2 Gd1 105.93(16) . . ?
C2 O3 C21 116.8(5) . . ?
C2 O3 Gd1 115.5(3) . . ?
C21 O3 Gd1 127.6(4) . . ?
C18 O4 C20 117.2(4) . . ?
C18 O4 Gd1 117.8(3) . . ?
C20 O4 Gd1 125.0(3) . . ?
C7 N1 C8 117.0(5) . . ?
C7 N1 Cu1 121.5(4) . . ?
C8 N1 Cu1 121.4(4) . . ?
C13 N2 C12 115.1(5) . . ?
C13 N2 Cu1 121.7(4) . . ?
C12 N2 Cu1 123.1(4) . . ?
C22 N3 Cu1 139.6(5) . . ?
C24 N4 Gd1 153.5(5) . . ?
C25 N5 Gd1 163.4(5) . . ?
C25 N6 C22 125.1(6) . 2_556 ?
C26 N7 Gd1 165.8(5) . . ?
C23 N8 Gd1 167.2(5) . . ?
C24 N9 C23 118.2(6) 2_546 . ?
C27 N10 Gd1 161.9(5) . . ?
C27 N11 C26 121.7(6) . 3_557 ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.115


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-CuDy
_database_code_depnum_ccdc_archive 'CCDC 1911278'
loop_
_audit_author_name
_audit_author_address
'Xing-Cai Huang'
;Yancheng Teachers University
China
;
_audit_update_record             
;
2019-04-20 deposited with the CCDC.	2019-08-06 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         ?
_chemical_formula_sum            'C27 H24 Cu Dy N11 O4'
_chemical_formula_weight         792.61

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   13.2179(17)
_cell_length_b                   16.209(2)
_cell_length_c                   13.9594(18)
_cell_angle_alpha                90
_cell_angle_beta                 97.364(2)
_cell_angle_gamma                90
_cell_volume                     2966.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9530
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      26.29

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.270
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37553
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.685
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6893
_reflns_number_gt                5552
_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 Apex D8 QUEST'
_computing_cell_refinement       'SHELXL-2014/7 (Sheldrick 2014)'
_computing_data_reduction        'SHELXL-2014/7 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6893
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_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
Cu1 Cu 0.41502(4) 0.07838(3) 0.72206(4) 0.03352(12) Uani 1 1 d . . . . .
Dy1 Dy 0.17915(2) 0.06025(2) 0.79259(2) 0.03171(7) Uani 1 1 d . . . . .
C1 C 0.3935(3) -0.0416(2) 0.8696(3) 0.0335(9) Uani 1 1 d . . . . .
C2 C 0.3317(3) -0.1026(3) 0.9042(3) 0.0402(10) Uani 1 1 d . . . . .
C3 C 0.3741(4) -0.1688(3) 0.9565(3) 0.0487(12) Uani 1 1 d . . . . .
H3 H 0.3323 -0.2096 0.9768 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4785(4) -0.1745(3) 0.9788(4) 0.0540(13) Uani 1 1 d . . . . .
H4 H 0.5068 -0.2185 1.0157 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5400(4) -0.1166(3) 0.9475(3) 0.0513(12) Uani 1 1 d . . . . .
H5 H 0.6103 -0.1213 0.9632 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4997(3) -0.0493(3) 0.8916(3) 0.0392(10) Uani 1 1 d . . . . .
C7 C 0.5688(3) 0.0112(3) 0.8628(3) 0.0424(10) Uani 1 1 d . . . . .
H7 H 0.6357 0.0080 0.8928 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6319(3) 0.1280(3) 0.7899(3) 0.0480(11) Uani 1 1 d . . . . .
H8A H 0.6945 0.1082 0.8265 0.058 Uiso 1 1 calc R U . . .
H8B H 0.6153 0.1805 0.8173 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6502(3) 0.1416(3) 0.6855(3) 0.0431(10) Uani 1 1 d . . . . .
C10 C 0.6687(4) 0.0612(3) 0.6355(4) 0.0604(14) Uani 1 1 d . . . . .
H10A H 0.7290 0.0353 0.6679 0.091 Uiso 1 1 calc R U . . .
H10B H 0.6778 0.0720 0.5696 0.091 Uiso 1 1 calc R U . . .
H10C H 0.6112 0.0253 0.6375 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7438(3) 0.1980(3) 0.6897(4) 0.0611(14) Uani 1 1 d . . . . .
H11A H 0.8000 0.1734 0.7301 0.092 Uiso 1 1 calc R U . . .
H11B H 0.7283 0.2507 0.7158 0.092 Uiso 1 1 calc R U . . .
H11C H 0.7618 0.2054 0.6257 0.092 Uiso 1 1 calc R U . . .
C12 C 0.5623(3) 0.1892(3) 0.6305(4) 0.0502(12) Uani 1 1 d . . . . .
H12A H 0.5558 0.2415 0.6630 0.060 Uiso 1 1 calc R U . . .
H12B H 0.5794 0.2013 0.5664 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4082(3) 0.1545(3) 0.5363(3) 0.0378(9) Uani 1 1 d . . . . .
H13 H 0.4415 0.1761 0.4872 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3026(3) 0.1330(2) 0.5104(3) 0.0353(9) Uani 1 1 d . . . . .
C15 C 0.2609(4) 0.1425(3) 0.4132(3) 0.0455(11) Uani 1 1 d . . . . .
H15 H 0.3027 0.1555 0.3666 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1581(4) 0.1324(3) 0.3879(3) 0.0486(12) Uani 1 1 d . . . . .
H16 H 0.1307 0.1370 0.3233 0.058 Uiso 1 1 calc R U . . .
C17 C 0.0951(4) 0.1157(3) 0.4552(3) 0.0456(11) Uani 1 1 d . . . . .
H17 H 0.0253 0.1105 0.4365 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1341(3) 0.1065(2) 0.5514(3) 0.0344(9) Uani 1 1 d . . . . .
C19 C 0.2395(3) 0.1131(2) 0.5800(3) 0.0321(9) Uani 1 1 d . . . . .
C20 C -0.0299(3) 0.0995(3) 0.6054(4) 0.0526(13) Uani 1 1 d . . . . .
H20A H -0.0480 0.1545 0.5843 0.079 Uiso 1 1 calc R U . . .
H20B H -0.0602 0.0874 0.6628 0.079 Uiso 1 1 calc R U . . .
H20C H -0.0544 0.0610 0.5555 0.079 Uiso 1 1 calc R U . . .
C21 C 0.1633(4) -0.1550(4) 0.8972(7) 0.116(3) Uani 1 1 d . . . . .
H21A H 0.1898 -0.2055 0.8745 0.174 Uiso 1 1 calc R U . . .
H21B H 0.0965 -0.1451 0.8635 0.174 Uiso 1 1 calc R U . . .
H21C H 0.1592 -0.1594 0.9652 0.174 Uiso 1 1 calc R U . . .
C22 C 0.4591(4) -0.1149(3) 0.6624(3) 0.0460(11) Uani 1 1 d . . . . .
C23 C 0.1828(4) -0.1157(3) 0.6401(4) 0.0477(11) Uani 1 1 d . . . . .
C24 C 0.2951(3) 0.2476(3) 0.8779(3) 0.0437(11) Uani 1 1 d . . . . .
C25 C 0.0391(4) 0.2452(3) 0.8107(3) 0.0474(11) Uani 1 1 d . . . . .
C26 C 0.1520(4) 0.0605(3) 1.0426(4) 0.0580(14) Uani 1 1 d . . . . .
C27 C -0.0554(4) -0.0259(4) 0.8418(3) 0.0523(12) Uani 1 1 d . . . . .
O1 O 0.3486(2) 0.02086(16) 0.82040(19) 0.0355(6) Uani 1 1 d . . . . .
O2 O 0.27325(19) 0.10311(17) 0.67300(19) 0.0339(6) Uani 1 1 d . . . . .
O3 O 0.2288(2) -0.0888(2) 0.8803(3) 0.0566(9) Uani 1 1 d . . . . .
O4 O 0.0788(2) 0.09301(19) 0.6258(2) 0.0411(7) Uani 1 1 d . . . . .
N1 N 0.5497(3) 0.0691(2) 0.8011(3) 0.0402(8) Uani 1 1 d . . . . .
N2 N 0.4624(2) 0.1472(2) 0.6203(3) 0.0368(8) Uani 1 1 d . . . . .
N3 N 0.4293(3) -0.0491(2) 0.6449(3) 0.0530(10) Uani 1 1 d . . . . .
N4 N 0.2830(3) 0.1817(2) 0.8542(3) 0.0488(10) Uani 1 1 d . . . . .
N5 N 0.0684(3) 0.1800(3) 0.8023(3) 0.0588(11) Uani 1 1 d . . . . .
N6 N -0.0067(3) 0.3146(3) 0.8199(4) 0.0663(13) Uani 1 1 d . . . . .
N7 N 0.1751(3) 0.0643(3) 0.9678(3) 0.0580(12) Uani 1 1 d . . . . .
N8 N 0.1718(3) -0.0574(2) 0.6819(3) 0.0493(10) Uani 1 1 d . . . . .
N9 N 0.1939(4) -0.1788(3) 0.5843(3) 0.0745(15) Uani 1 1 d . . . . .
N10 N 0.0139(3) -0.0021(3) 0.8112(3) 0.0516(10) Uani 1 1 d . . . . .
N11 N -0.1346(4) -0.0597(4) 0.8675(4) 0.115(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
Cu1 O2 1.952(3) . ?
Cu1 O1 1.958(3) . ?
Cu1 N2 1.971(3) . ?
Cu1 N1 1.976(4) . ?
Cu1 N3 2.350(4) . ?
Cu1 Dy1 3.4003(6) . ?
Dy1 O2 2.313(3) . ?
Dy1 O1 2.313(3) . ?
Dy1 N5 2.445(4) . ?
Dy1 N8 2.448(4) . ?
Dy1 N10 2.451(4) . ?
Dy1 N7 2.455(4) . ?
Dy1 N4 2.490(4) . ?
Dy1 O4 2.582(3) . ?
Dy1 O3 2.750(3) . ?
C1 O1 1.321(4) . ?
C1 C6 1.403(6) . ?
C1 C2 1.407(6) . ?
C2 C3 1.375(6) . ?
C2 O3 1.377(5) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(6) . ?
C7 N1 1.277(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.469(5) . ?
C8 C9 1.524(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.512(6) . ?
C9 C12 1.519(6) . ?
C9 C11 1.534(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.477(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.298(5) . ?
C13 C14 1.439(6) . ?
C13 H13 0.9300 . ?
C14 C19 1.397(6) . ?
C14 C15 1.406(6) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(6) . ?
C17 H17 0.9300 . ?
C18 O4 1.362(5) . ?
C18 C19 1.404(5) . ?
C19 O2 1.328(4) . ?
C20 O4 1.433(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O3 1.418(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N3 1.152(6) . ?
C22 N6 1.312(6) 2_546 ?
C23 N8 1.130(6) . ?
C23 N9 1.306(6) . ?
C24 N4 1.123(5) . ?
C24 N9 1.306(6) 2_556 ?
C25 N5 1.138(6) . ?
C25 N6 1.292(6) . ?
C26 N7 1.127(6) . ?
C26 N11 1.304(7) 3_557 ?
C27 N10 1.126(6) . ?
C27 N11 1.273(6) . ?
N6 C22 1.312(6) 2_556 ?
N9 C24 1.306(6) 2_546 ?
N11 C26 1.304(7) 3_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 81.21(11) . . ?
O2 Cu1 N2 90.58(13) . . ?
O1 Cu1 N2 170.95(13) . . ?
O2 Cu1 N1 165.20(14) . . ?
O1 Cu1 N1 91.43(14) . . ?
N2 Cu1 N1 95.69(15) . . ?
O2 Cu1 N3 98.60(14) . . ?
O1 Cu1 N3 88.41(13) . . ?
N2 Cu1 N3 96.63(15) . . ?
N1 Cu1 N3 93.98(15) . . ?
O2 Cu1 Dy1 40.97(8) . . ?
O1 Cu1 Dy1 41.03(8) . . ?
N2 Cu1 Dy1 130.20(10) . . ?
N1 Cu1 Dy1 128.72(11) . . ?
N3 Cu1 Dy1 100.79(11) . . ?
O2 Dy1 O1 66.76(9) . . ?
O2 Dy1 N5 100.53(13) . . ?
O1 Dy1 N5 141.56(12) . . ?
O2 Dy1 N8 76.12(12) . . ?
O1 Dy1 N8 81.39(12) . . ?
N5 Dy1 N8 132.66(14) . . ?
O2 Dy1 N10 140.31(11) . . ?
O1 Dy1 N10 136.49(12) . . ?
N5 Dy1 N10 76.91(14) . . ?
N8 Dy1 N10 77.39(14) . . ?
O2 Dy1 N7 142.55(12) . . ?
O1 Dy1 N7 89.11(13) . . ?
N5 Dy1 N7 80.43(15) . . ?
N8 Dy1 N7 130.19(14) . . ?
N10 Dy1 N7 76.80(14) . . ?
O2 Dy1 N4 71.83(12) . . ?
O1 Dy1 N4 71.43(11) . . ?
N5 Dy1 N4 70.14(14) . . ?
N8 Dy1 N4 144.07(14) . . ?
N10 Dy1 N4 138.50(14) . . ?
N7 Dy1 N4 73.50(13) . . ?
O2 Dy1 O4 63.19(9) . . ?
O1 Dy1 O4 125.61(9) . . ?
N5 Dy1 O4 69.20(12) . . ?
N8 Dy1 O4 67.49(12) . . ?
N10 Dy1 O4 79.55(11) . . ?
N7 Dy1 O4 144.95(13) . . ?
N4 Dy1 O4 110.21(11) . . ?
O2 Dy1 O3 117.76(10) . . ?
O1 Dy1 O3 60.80(9) . . ?
N5 Dy1 O3 141.53(13) . . ?
N8 Dy1 O3 65.46(13) . . ?
N10 Dy1 O3 75.84(12) . . ?
N7 Dy1 O3 67.29(13) . . ?
N4 Dy1 O3 116.84(12) . . ?
O4 Dy1 O3 130.39(11) . . ?
O2 Dy1 Cu1 33.61(6) . . ?
O1 Dy1 Cu1 33.75(6) . . ?
N5 Dy1 Cu1 121.67(11) . . ?
N8 Dy1 Cu1 81.28(10) . . ?
N10 Dy1 Cu1 158.29(10) . . ?
N7 Dy1 Cu1 115.10(11) . . ?
N4 Dy1 Cu1 63.03(9) . . ?
O4 Dy1 Cu1 96.04(6) . . ?
O3 Dy1 Cu1 91.70(7) . . ?
O1 C1 C6 123.5(4) . . ?
O1 C1 C2 118.4(4) . . ?
C6 C1 C2 118.1(4) . . ?
C3 C2 O3 125.3(4) . . ?
C3 C2 C1 121.0(4) . . ?
O3 C2 C1 113.7(4) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 C7 122.3(4) . . ?
C5 C6 C7 118.5(4) . . ?
N1 C7 C6 127.9(4) . . ?
N1 C7 H7 116.1 . . ?
C6 C7 H7 116.1 . . ?
N1 C8 C9 113.9(4) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C12 111.3(4) . . ?
C10 C9 C8 111.8(4) . . ?
C12 C9 C8 110.6(4) . . ?
C10 C9 C11 110.7(4) . . ?
C12 C9 C11 106.1(4) . . ?
C8 C9 C11 106.0(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 115.5(4) . . ?
N2 C12 H12A 108.4 . . ?
C9 C12 H12A 108.4 . . ?
N2 C12 H12B 108.4 . . ?
C9 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
N2 C13 C14 127.5(4) . . ?
N2 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
C19 C14 C15 120.1(4) . . ?
C19 C14 C13 121.9(4) . . ?
C15 C14 C13 117.6(4) . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
O4 C18 C17 126.1(4) . . ?
O4 C18 C19 113.9(3) . . ?
C17 C18 C19 120.0(4) . . ?
O2 C19 C14 123.5(4) . . ?
O2 C19 C18 117.8(4) . . ?
C14 C19 C18 118.6(4) . . ?
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 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N6 171.3(5) . 2_546 ?
N8 C23 N9 174.6(5) . . ?
N4 C24 N9 172.9(6) . 2_556 ?
N5 C25 N6 171.9(6) . . ?
N7 C26 N11 173.9(6) . 3_557 ?
N10 C27 N11 172.4(6) . . ?
C1 O1 Cu1 121.2(3) . . ?
C1 O1 Dy1 131.3(3) . . ?
Cu1 O1 Dy1 105.21(11) . . ?
C19 O2 Cu1 123.7(2) . . ?
C19 O2 Dy1 126.7(2) . . ?
Cu1 O2 Dy1 105.42(11) . . ?
C2 O3 C21 116.2(4) . . ?
C2 O3 Dy1 115.0(2) . . ?
C21 O3 Dy1 128.6(3) . . ?
C18 O4 C20 117.3(3) . . ?
C18 O4 Dy1 117.2(2) . . ?
C20 O4 Dy1 125.5(3) . . ?
C7 N1 C8 117.6(4) . . ?
C7 N1 Cu1 121.3(3) . . ?
C8 N1 Cu1 121.1(3) . . ?
C13 N2 C12 115.3(4) . . ?
C13 N2 Cu1 120.9(3) . . ?
C12 N2 Cu1 123.7(3) . . ?
C22 N3 Cu1 139.6(4) . . ?
C24 N4 Dy1 154.8(4) . . ?
C25 N5 Dy1 163.3(4) . . ?
C25 N6 C22 123.8(4) . 2_556 ?
C26 N7 Dy1 164.9(4) . . ?
C23 N8 Dy1 168.5(4) . . ?
C24 N9 C23 119.3(4) 2_546 . ?
C27 N10 Dy1 163.7(4) . . ?
C27 N11 C26 121.9(5) . 3_557 ?

_refine_diff_density_max         1.636
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.126


_exptl_crystal_preparation       'Magnetic properties'
