# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1974207'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H25 Cu N6 O13 Tb'
_chemical_formula_weight         791.93

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'
Cu Cu 0.3201 1.2651 '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'
Tb Tb -0.1723 4.1537 '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                   9.7142(7)
_cell_length_b                   11.5894(9)
_cell_length_c                   13.6626(11)
_cell_angle_alpha                68.974(3)
_cell_angle_beta                 77.628(3)
_cell_angle_gamma                80.197(3)
_cell_volume                     1395.03(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    40023
_cell_measurement_theta_min      2.473
_cell_measurement_theta_max      26.698

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_F_000             782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    3.352
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40023
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.473
_diffrn_reflns_theta_max         26.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5885
_reflns_number_gt                5261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0253P)²+3.1978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5885
_refine_ls_number_parameters     417
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.028
_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 0.6584(4) 0.8619(3) 0.6619(3) 0.0374(8) Uani 1 1 d . . . A 2
C2 C 0.7985(5) 0.8885(4) 0.6429(4) 0.0494(10) Uani 1 1 d . . . A 2
H2 H 0.869830 0.823964 0.661090 0.059 Uiso 1 1 calc R U . A 2
C3 C 0.8321(6) 1.0087(5) 0.5977(4) 0.0636(13) Uani 1 1 d . . . A 2
H3 H 0.925903 1.024624 0.586460 0.076 Uiso 1 1 calc R U . A 2
C4 C 0.7287(6) 1.1066(5) 0.5687(5) 0.0709(15) Uani 1 1 d . . . A 2
H4 H 0.752887 1.187603 0.536518 0.085 Uiso 1 1 calc R U . A 2
C5 C 0.5900(5) 1.0828(4) 0.5878(4) 0.0598(12) Uani 1 1 d . . . A 2
H5 H 0.520215 1.148425 0.568494 0.072 Uiso 1 1 calc R U . A 2
C6 C 0.5520(4) 0.9617(4) 0.6356(3) 0.0426(9) Uani 1 1 d . . . A 2
C7 C 0.4040(5) 0.9476(4) 0.6544(3) 0.0482(10) Uani 1 1 d . . . A 2
H7 H 0.345870 1.016511 0.620426 0.058 Uiso 1 1 calc R U . A 2
C8 C 0.1900(5) 0.8575(7) 0.7179(5) 0.093(2) Uani 1 1 d . . . B 2
H8A H 0.152361 0.943881 0.703727 0.111 Uiso 1 1 calc R U . B 2
H8B H 0.174907 0.833434 0.660272 0.111 Uiso 1 1 calc R U . B 2
C9 C 0.1086(6) 0.7871(8) 0.8116(6) 0.116(3) Uani 1 1 d . . . B 2
H9A H 0.070982 0.725945 0.794008 0.140 Uiso 1 1 calc R U . B 2
H9B H 0.028194 0.842640 0.829096 0.140 Uiso 1 1 calc R U . B 2
C10 C 0.1657(7) 0.7221(6) 0.9070(5) 0.092(2) Uani 1 1 d . . . B 2
H10A H 0.092121 0.678768 0.961227 0.110 Uiso 1 1 calc R U . B 2
H10B H 0.193547 0.782116 0.931577 0.110 Uiso 1 1 calc R U . B 2
C11 C 0.2850(4) 0.5213(4) 0.9601(3) 0.0446(9) Uani 1 1 d . . . C 2
H11 H 0.205518 0.505824 1.012869 0.054 Uiso 1 1 calc R U . C 2
C12 C 0.3905(4) 0.4171(4) 0.9612(3) 0.0407(8) Uani 1 1 d . . . C 2
C13 C 0.3627(5) 0.3021(4) 1.0389(4) 0.0558(11) Uani 1 1 d . . . C 2
H13 H 0.281336 0.296487 1.090074 0.067 Uiso 1 1 calc R U . C 2
C14 C 0.4537(6) 0.1984(5) 1.0404(4) 0.0700(15) Uani 1 1 d . . . C 2
H14 H 0.434549 0.122815 1.093011 0.084 Uiso 1 1 calc R U . C 2
C15 C 0.5752(6) 0.2044(4) 0.9637(4) 0.0637(13) Uani 1 1 d . . . C 2
H15 H 0.636014 0.132938 0.964397 0.076 Uiso 1 1 calc R U . C 2
C16 C 0.6047(5) 0.3168(4) 0.8869(3) 0.0464(9) Uani 1 1 d . . . C 2
C17 C 0.5158(4) 0.4256(3) 0.8860(3) 0.0366(8) Uani 1 1 d . . . C 2
C18 C 0.7911(11) 0.2256(8) 0.7776(6) 0.058(3) Uani 0.733(15) 1 d D . P D 1
H18A H 0.834491 0.249932 0.703207 0.070 Uiso 0.733(15) 1 calc R U P D 1
H18B H 0.724652 0.166419 0.789228 0.070 Uiso 0.733(15) 1 calc R U P D 1
C19 C 0.9043(9) 0.1631(8) 0.8448(7) 0.085(3) Uani 0.733(15) 1 d D . P D 1
H19A H 0.973261 0.219733 0.831050 0.127 Uiso 0.733(15) 1 calc R U P D 1
H19B H 0.949652 0.090811 0.827689 0.127 Uiso 0.733(15) 1 calc R U P D 1
H19C H 0.862325 0.138885 0.918619 0.127 Uiso 0.733(15) 1 calc R U P D 1
C20 C 0.3143(9) 0.2415(7) 0.7756(6) 0.102(2) Uani 1 1 d . . . . .
H20A H 0.280897 0.303968 0.808406 0.153 Uiso 1 1 calc R U . . .
H20B H 0.273382 0.262406 0.712563 0.153 Uiso 1 1 calc R U . . .
H20C H 0.415627 0.237137 0.756989 0.153 Uiso 1 1 calc R U . . .
C21 C 0.2760(10) 0.1299(7) 0.8444(8) 0.123(3) Uani 1 1 d . . . . .
C18A C 0.828(3) 0.2250(19) 0.820(2) 0.057(7) Uani 0.267(15) 1 d D . P C 2
H18C H 0.845076 0.176179 0.891641 0.068 Uiso 0.267(15) 1 calc R U P D 2
H18D H 0.918647 0.248409 0.776851 0.068 Uiso 0.267(15) 1 calc R U P D 2
C19A C 0.770(3) 0.146(3) 0.7771(19) 0.086(8) Uani 0.267(15) 1 d D . P C 2
H19D H 0.674047 0.133241 0.812264 0.128 Uiso 0.267(15) 1 calc R U P D 2
H19E H 0.826413 0.067715 0.788962 0.128 Uiso 0.267(15) 1 calc R U P D 2
H19F H 0.770840 0.187231 0.702152 0.128 Uiso 0.267(15) 1 calc R U P D 2
Cu1 Cu 0.44634(5) 0.69330(4) 0.78344(4) 0.03688(12) Uani 1 1 d . . . . .
N1 N 0.3435(3) 0.8504(3) 0.7129(3) 0.0460(8) Uani 1 1 d . . . . .
N2 N 0.2884(4) 0.6319(3) 0.8951(3) 0.0470(8) Uani 1 1 d . . . . .
N3 N 0.9723(4) 0.4936(4) 0.7709(3) 0.0531(9) Uani 1 1 d . . . . .
N4 N 0.8515(4) 0.7426(3) 0.4683(3) 0.0464(8) Uani 1 1 d . . . . .
N5 N 0.4476(4) 0.5337(4) 0.6174(3) 0.0541(9) Uani 1 1 d . . . . .
N6 N 0.2419(15) 0.0408(10) 0.9005(12) 0.276(9) Uani 1 1 d . . . . .
O1 O 0.6286(3) 0.7435(2) 0.7029(2) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.5538(3) 0.5318(2) 0.8143(2) 0.0387(6) Uani 1 1 d . . . . .
O4 O 0.9720(3) 0.4519(3) 0.6976(3) 0.0557(8) Uani 1 1 d . . . . .
O5 O 1.0637(4) 0.4626(4) 0.8254(4) 0.0901(13) Uani 1 1 d . . . . .
O6 O 0.8667(3) 0.5712(3) 0.7861(2) 0.0537(7) Uani 1 1 d . . . . .
O7 O 0.9243(3) 0.6768(3) 0.5398(2) 0.0522(7) Uani 1 1 d . . . . .
O8 O 0.9026(4) 0.8187(3) 0.3873(3) 0.0728(10) Uani 1 1 d . . . . .
O9 O 0.7240(3) 0.7241(3) 0.4876(2) 0.0531(7) Uani 1 1 d . . . . .
O10 O 0.4728(4) 0.6380(4) 0.6091(3) 0.0733(10) Uani 1 1 d . . . . .
O11 O 0.3336(4) 0.5101(5) 0.6119(3) 0.0983(16) Uani 1 1 d . . . . .
O12 O 0.5484(4) 0.4494(4) 0.6353(3) 0.0726(10) Uani 1 1 d . . . . .
O13 O 0.8234(3) 0.4479(4) 0.5416(3) 0.0592(8) Uani 1 1 d D . . . .
O3A O 0.7142(12) 0.3341(10) 0.7999(8) 0.045(2) Uani 0.733(15) 1 d . U P D 1
O3B O 0.735(3) 0.339(3) 0.8236(19) 0.033(4) Uani 0.267(15) 1 d . U P C 2
Tb1 Tb 0.72882(2) 0.55817(2) 0.66322(2) 0.03756(8) Uani 1 1 d D . . . .
H13A H 0.774(3) 0.449(4) 0.497(3) 0.056 Uiso 1 1 d D U . . .
H13B H 0.908(2) 0.429(4) 0.525(3) 0.056 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.339(4) . ?
C1 C2 1.396(6) . ?
C1 C6 1.410(5) . ?
C2 C3 1.371(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.432(6) . ?
C7 N1 1.277(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(8) . ?
C8 N1 1.467(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.428(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.468(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.272(5) . ?
C11 C12 1.442(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(6) . ?
C12 C17 1.407(5) . ?
C13 C14 1.362(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9300 . ?
C16 O3B 1.38(3) . ?
C16 C17 1.400(6) . ?
C17 O2 1.321(4) . ?
C18 O3A 1.445(14) . ?
C18 C19 1.504(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.355(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N6 1.097(11) . ?
C18A O3B 1.47(4) . ?
C18A C19A 1.485(18) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
Cu1 O2 1.931(3) . ?
Cu1 O1 1.934(3) . ?
Cu1 N2 1.943(3) . ?
Cu1 N1 1.943(3) . ?
Cu1 Tb1 3.3363(5) . ?
N3 O5 1.206(5) . ?
N3 O4 1.259(5) . ?
N3 O6 1.278(5) . ?
N4 O8 1.210(4) . ?
N4 O9 1.249(5) . ?
N4 O7 1.270(4) . ?
N5 O11 1.208(5) . ?
N5 O10 1.236(5) . ?
N5 O12 1.256(5) . ?
O1 Tb1 2.398(2) . ?
O2 Tb1 2.338(3) . ?
O4 Tb1 2.528(3) . ?
O6 Tb1 2.419(3) . ?
O7 Tb1 2.489(3) . ?
O9 Tb1 2.483(3) . ?
O10 Tb1 2.665(4) . ?
O12 Tb1 2.488(4) . ?
O13 Tb1 2.389(3) . ?
O13 H13A 0.853(18) . ?
O13 H13B 0.815(18) . ?
O3A Tb1 2.605(11) . ?
O3B Tb1 2.70(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.7(3) . . ?
O1 C1 C6 121.9(3) . . ?
C2 C1 C6 118.4(4) . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 116.5(4) . . ?
C1 C6 C7 124.1(4) . . ?
N1 C7 C6 126.9(4) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C9 C8 N1 118.9(5) . . ?
C9 C8 H8A 107.6 . . ?
N1 C8 H8A 107.6 . . ?
C9 C8 H8B 107.6 . . ?
N1 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
C8 C9 C10 122.4(6) . . ?
C8 C9 H9A 106.7 . . ?
C10 C9 H9A 106.7 . . ?
C8 C9 H9B 106.7 . . ?
C10 C9 H9B 106.7 . . ?
H9A C9 H9B 106.6 . . ?
C9 C10 N2 114.1(5) . . ?
C9 C10 H10A 108.7 . . ?
N2 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
N2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C12 127.4(4) . . ?
N2 C11 H11 116.3 . . ?
C12 C11 H11 116.3 . . ?
C13 C12 C17 119.4(4) . . ?
C13 C12 C11 117.6(4) . . ?
C17 C12 C11 123.0(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 O3B 123.8(13) . . ?
C15 C16 C17 120.9(4) . . ?
O3B C16 C17 113.3(13) . . ?
O2 C17 C16 118.3(3) . . ?
O2 C17 C12 123.0(3) . . ?
C16 C17 C12 118.7(4) . . ?
O3A C18 C19 113.4(9) . . ?
O3A C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
O3A C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C20 178.3(14) . . ?
O3B C18A C19A 114(2) . . ?
O3B C18A H18C 108.8 . . ?
C19A C18A H18C 108.8 . . ?
O3B C18A H18D 108.8 . . ?
C19A C18A H18D 108.8 . . ?
H18C C18A H18D 107.7 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O2 Cu1 O1 81.14(11) . . ?
O2 Cu1 N2 92.95(13) . . ?
O1 Cu1 N2 165.31(14) . . ?
O2 Cu1 N1 163.53(14) . . ?
O1 Cu1 N1 93.80(13) . . ?
N2 Cu1 N1 95.40(15) . . ?
O2 Cu1 Tb1 43.18(8) . . ?
O1 Cu1 Tb1 45.04(7) . . ?
N2 Cu1 Tb1 134.25(11) . . ?
N1 Cu1 Tb1 124.15(11) . . ?
C7 N1 C8 117.0(4) . . ?
C7 N1 Cu1 123.3(3) . . ?
C8 N1 Cu1 119.5(3) . . ?
C11 N2 C10 117.8(4) . . ?
C11 N2 Cu1 125.2(3) . . ?
C10 N2 Cu1 116.9(3) . . ?
O5 N3 O4 123.5(4) . . ?
O5 N3 O6 120.9(4) . . ?
O4 N3 O6 115.6(3) . . ?
O8 N4 O9 122.4(4) . . ?
O8 N4 O7 121.9(4) . . ?
O9 N4 O7 115.7(3) . . ?
O11 N5 O10 123.8(5) . . ?
O11 N5 O12 120.4(5) . . ?
O10 N5 O12 115.7(4) . . ?
C1 O1 Cu1 123.5(2) . . ?
C1 O1 Tb1 133.8(2) . . ?
Cu1 O1 Tb1 100.16(10) . . ?
C17 O2 Cu1 128.0(2) . . ?
C17 O2 Tb1 127.1(2) . . ?
Cu1 O2 Tb1 102.41(10) . . ?
N3 O4 Tb1 94.0(2) . . ?
N3 O6 Tb1 98.7(3) . . ?
N4 O7 Tb1 96.3(2) . . ?
N4 O9 Tb1 97.2(2) . . ?
N5 O10 Tb1 93.8(3) . . ?
N5 O12 Tb1 101.9(3) . . ?
Tb1 O13 H13A 119(2) . . ?
Tb1 O13 H13B 124(2) . . ?
H13A O13 H13B 113(4) . . ?
C18 O3A Tb1 122.8(6) . . ?
C16 O3B C18A 114(2) . . ?
C16 O3B Tb1 112.7(16) . . ?
C18A O3B Tb1 125.9(17) . . ?
O2 Tb1 O13 136.20(11) . . ?
O2 Tb1 O1 64.10(9) . . ?
O13 Tb1 O1 152.19(11) . . ?
O2 Tb1 O6 80.47(10) . . ?
O13 Tb1 O6 121.57(10) . . ?
O1 Tb1 O6 74.76(10) . . ?
O2 Tb1 O9 126.76(9) . . ?
O13 Tb1 O9 77.38(12) . . ?
O1 Tb1 O9 74.82(10) . . ?
O6 Tb1 O9 120.44(11) . . ?
O2 Tb1 O12 74.99(11) . . ?
O13 Tb1 O12 67.30(12) . . ?
O1 Tb1 O12 112.71(11) . . ?
O6 Tb1 O12 146.73(13) . . ?
O9 Tb1 O12 92.42(13) . . ?
O2 Tb1 O7 148.66(10) . . ?
O13 Tb1 O7 75.03(12) . . ?
O1 Tb1 O7 88.09(9) . . ?
O6 Tb1 O7 78.32(11) . . ?
O9 Tb1 O7 50.81(10) . . ?
O12 Tb1 O7 132.51(12) . . ?
O2 Tb1 O4 115.34(10) . . ?
O13 Tb1 O4 70.36(11) . . ?
O1 Tb1 O4 123.24(10) . . ?
O6 Tb1 O4 51.40(11) . . ?
O9 Tb1 O4 115.06(10) . . ?
O12 Tb1 O4 121.88(12) . . ?
O7 Tb1 O4 66.88(10) . . ?
O2 Tb1 O3A 62.9(2) . . ?
O13 Tb1 O3A 82.4(2) . . ?
O1 Tb1 O3A 124.3(2) . . ?
O6 Tb1 O3A 81.1(2) . . ?
O9 Tb1 O3A 156.2(2) . . ?
O12 Tb1 O3A 67.9(2) . . ?
O7 Tb1 O3A 134.7(3) . . ?
O4 Tb1 O3A 68.7(3) . . ?

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 177.9(4) . . . . ?
C6 C1 C2 C3 -1.4(7) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 1.5(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C1 -1.9(8) . . . . ?
C4 C5 C6 C7 178.4(5) . . . . ?
O1 C1 C6 C5 -176.5(4) . . . . ?
C2 C1 C6 C5 2.7(6) . . . . ?
O1 C1 C6 C7 3.1(6) . . . . ?
C2 C1 C6 C7 -177.7(4) . . . . ?
C5 C6 C7 N1 -166.7(5) . . . . ?
C1 C6 C7 N1 13.7(7) . . . . ?
N1 C8 C9 C10 8.7(13) . . . . ?
C8 C9 C10 N2 -57.6(12) . . . . ?
N2 C11 C12 C13 -178.3(4) . . . . ?
N2 C11 C12 C17 -0.5(7) . . . . ?
C17 C12 C13 C14 -1.9(7) . . . . ?
C11 C12 C13 C14 175.9(5) . . . . ?
C12 C13 C14 C15 -0.8(9) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
C14 C15 C16 O3B 164.5(11) . . . . ?
C14 C15 C16 C17 1.4(8) . . . . ?
C15 C16 C17 O2 176.1(4) . . . . ?
O3B C16 C17 O2 11.4(10) . . . . ?
C15 C16 C17 C12 -4.1(7) . . . . ?
O3B C16 C17 C12 -168.8(9) . . . . ?
C13 C12 C17 O2 -175.9(4) . . . . ?
C11 C12 C17 O2 6.4(6) . . . . ?
C13 C12 C17 C16 4.3(6) . . . . ?
C11 C12 C17 C16 -173.4(4) . . . . ?
C6 C7 N1 C8 -178.6(5) . . . . ?
C6 C7 N1 Cu1 -4.2(7) . . . . ?
C9 C8 N1 C7 -149.2(7) . . . . ?
C9 C8 N1 Cu1 36.1(10) . . . . ?
C12 C11 N2 C10 177.7(5) . . . . ?
C12 C11 N2 Cu1 -4.5(7) . . . . ?
C9 C10 N2 C11 -127.8(6) . . . . ?
C9 C10 N2 Cu1 54.2(8) . . . . ?
C2 C1 O1 Cu1 154.7(3) . . . . ?
C6 C1 O1 Cu1 -26.1(5) . . . . ?
C2 C1 O1 Tb1 -46.9(5) . . . . ?
C6 C1 O1 Tb1 132.3(3) . . . . ?
C16 C17 O2 Cu1 173.1(3) . . . . ?
C12 C17 O2 Cu1 -6.7(5) . . . . ?
C16 C17 O2 Tb1 14.0(5) . . . . ?
C12 C17 O2 Tb1 -165.8(3) . . . . ?
O5 N3 O4 Tb1 173.4(4) . . . . ?
O6 N3 O4 Tb1 -5.5(4) . . . . ?
O5 N3 O6 Tb1 -173.1(4) . . . . ?
O4 N3 O6 Tb1 5.8(4) . . . . ?
O8 N4 O7 Tb1 -179.6(4) . . . . ?
O9 N4 O7 Tb1 0.8(4) . . . . ?
O8 N4 O9 Tb1 179.6(4) . . . . ?
O7 N4 O9 Tb1 -0.8(4) . . . . ?
O11 N5 O10 Tb1 172.0(4) . . . . ?
O12 N5 O10 Tb1 -6.1(4) . . . . ?
O11 N5 O12 Tb1 -171.5(4) . . . . ?
O10 N5 O12 Tb1 6.6(4) . . . . ?
C19 C18 O3A Tb1 113.4(7) . . . . ?
C15 C16 O3B C18A 18(2) . . . . ?
C17 C16 O3B C18A -177.7(14) . . . . ?
C15 C16 O3B Tb1 170.0(5) . . . . ?
C17 C16 O3B Tb1 -25.8(12) . . . . ?
C19A C18A O3B C16 61(3) . . . . ?
C19A C18A O3B Tb1 -87(2) . . . . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1974209'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 Cu N6 O13 Tb'
_chemical_formula_weight         777.90

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'
Cu Cu 0.3201 1.2651 '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'
Tb Tb -0.1723 4.1537 '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                   9.8895(10)
_cell_length_b                   11.1753(11)
_cell_length_c                   13.2344(12)
_cell_angle_alpha                69.215(3)
_cell_angle_beta                 78.355(3)
_cell_angle_gamma                79.291(3)
_cell_volume                     1328.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    27797
_cell_measurement_theta_min      2.494
_cell_measurement_theta_max      27.139

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_F_000             766
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    3.516
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  0.282
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27797
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.494
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5872
_reflns_number_gt                5305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0218P)²+1.4378P] 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         5872
_refine_ls_number_parameters     401
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0621
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.075
_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 0.6566(3) 0.8584(3) 0.6656(2) 0.0307(6) Uani 1 1 d . . . A 23
C2 C 0.7931(3) 0.8839(3) 0.6503(3) 0.0387(7) Uani 1 1 d . . . A 23
H2 H 0.863501 0.815632 0.668729 0.046 Uiso 1 1 calc R U . A 23
C3 C 0.8257(4) 1.0080(4) 0.6085(3) 0.0518(9) Uani 1 1 d . . . A 23
H3 H 0.917669 1.022716 0.599234 0.062 Uiso 1 1 calc R U . A 23
C4 C 0.7233(5) 1.1116(4) 0.5801(4) 0.0623(11) Uani 1 1 d . . . A 23
H4 H 0.746302 1.195429 0.551079 0.075 Uiso 1 1 calc R U . A 23
C5 C 0.5884(4) 1.0896(3) 0.5951(3) 0.0525(9) Uani 1 1 d . . . A 23
H5 H 0.519664 1.159117 0.575547 0.063 Uiso 1 1 calc R U . A 23
C6 C 0.5517(4) 0.9640(3) 0.6393(3) 0.0375(7) Uani 1 1 d . . . A 23
C7 C 0.4062(4) 0.9503(3) 0.6549(3) 0.0471(9) Uani 1 1 d . . . A 23
H7 H 0.348464 1.022644 0.619708 0.057 Uiso 1 1 calc R U . A 23
C8 C 0.1945(8) 0.8769(8) 0.7192(10) 0.059(3) Uani 0.621(16) 1 d D . P A 1
H8A H 0.170165 0.899190 0.646738 0.071 Uiso 0.621(16) 1 calc R U P A 1
H8B H 0.163401 0.951400 0.743088 0.071 Uiso 0.621(16) 1 calc R U P A 1
C9 C 0.1167(7) 0.7664(8) 0.7960(6) 0.053(2) Uani 0.621(16) 1 d D . P A 1
H9A H 0.018268 0.797197 0.806566 0.064 Uiso 0.621(16) 1 calc R U P A 1
H9B H 0.128375 0.699650 0.762951 0.064 Uiso 0.621(16) 1 calc R U P A 1
C10 C 0.1654(13) 0.7111(15) 0.9022(9) 0.086(7) Uani 0.621(16) 1 d D . P A 1
H10A H 0.093540 0.666686 0.956607 0.104 Uiso 0.621(16) 1 calc R U P A 1
H10B H 0.184698 0.779465 0.924309 0.104 Uiso 0.621(16) 1 calc R U P A 1
C11 C 0.2929(3) 0.5034(3) 0.9605(3) 0.0384(7) Uani 1 1 d . . . . .
H11 H 0.213203 0.485631 1.011600 0.046 Uiso 1 1 calc R U . . .
C12 C 0.4009(3) 0.3965(3) 0.9644(2) 0.0344(7) Uani 1 1 d . . . . .
C13 C 0.3765(4) 0.2753(4) 1.0423(3) 0.0473(8) Uani 1 1 d . . . . .
H13 H 0.294628 0.267891 1.091891 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4708(5) 0.1693(4) 1.0461(3) 0.0545(10) Uani 1 1 d . . . . .
H14 H 0.454343 0.090645 1.099483 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5918(4) 0.1775(3) 0.9707(3) 0.0473(9) Uani 1 1 d . . . . .
H15 H 0.654710 0.104053 0.971952 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6181(3) 0.2951(3) 0.8940(2) 0.0338(6) Uani 1 1 d . . . . .
C17 C 0.5256(3) 0.4079(3) 0.8916(2) 0.0297(6) Uani 1 1 d . . . . .
C18 C 0.8224(5) 0.2009(4) 0.8038(4) 0.0602(11) Uani 1 1 d . . . . .
H18A H 0.768059 0.145791 0.791677 0.090 Uiso 1 1 calc R U . . .
H18B H 0.862688 0.155914 0.869413 0.090 Uiso 1 1 calc R U . . .
H18C H 0.895078 0.224960 0.742962 0.090 Uiso 1 1 calc R U . . .
C19 C 0.2883(7) 0.2021(6) 0.8087(5) 0.0961(19) Uani 1 1 d . . . . .
H19A H 0.244445 0.215782 0.746368 0.144 Uiso 1 1 calc R U . . .
H19B H 0.372571 0.143756 0.806373 0.144 Uiso 1 1 calc R U . . .
H19C H 0.309834 0.282912 0.807494 0.144 Uiso 1 1 calc R U . . .
C20 C 0.1982(7) 0.1493(6) 0.9045(7) 0.099(2) Uani 1 1 d . . . . .
Cu1 Cu 0.44982(4) 0.68537(3) 0.78599(3) 0.03057(9) Uani 1 1 d . . . . .
N1 N 0.3479(3) 0.8495(3) 0.7119(2) 0.0420(7) Uani 1 1 d D . . . .
N2 N 0.2931(3) 0.6194(3) 0.8957(2) 0.0376(6) Uani 1 1 d D . . . .
N3 N 0.9744(3) 0.4837(3) 0.7748(2) 0.0427(7) Uani 1 1 d . . . . .
N4 N 0.8489(3) 0.7392(2) 0.4680(2) 0.0357(6) Uani 1 1 d . . . . .
N5 N 0.4573(3) 0.5083(3) 0.6244(2) 0.0433(7) Uani 1 1 d . . . . .
N6 N 0.1263(8) 0.1074(7) 0.9871(7) 0.154(3) Uani 1 1 d . U . . .
O1 O 0.6281(2) 0.73673(19) 0.70471(17) 0.0315(4) Uani 1 1 d . . . . .
O2 O 0.5605(2) 0.51847(19) 0.81984(16) 0.0313(4) Uani 1 1 d . . . . .
O3 O 0.7340(2) 0.3155(2) 0.81474(19) 0.0395(5) Uani 1 1 d . . . . .
O4 O 0.9745(2) 0.4371(2) 0.7012(2) 0.0443(6) Uani 1 1 d . U . . .
O5 O 1.0685(3) 0.4571(3) 0.8276(3) 0.0788(10) Uani 1 1 d . . . . .
O6 O 0.8674(2) 0.5611(2) 0.79177(19) 0.0427(5) Uani 1 1 d . . . . .
O7 O 0.9205(2) 0.6682(2) 0.54244(18) 0.0398(5) Uani 1 1 d . U . . .
O8 O 0.8998(3) 0.8191(3) 0.3870(2) 0.0574(7) Uani 1 1 d . . . . .
O9 O 0.7241(2) 0.7207(2) 0.48455(19) 0.0428(5) Uani 1 1 d . U . . .
O10 O 0.4830(3) 0.6178(3) 0.6075(2) 0.0640(8) Uani 1 1 d . . . . .
O11 O 0.3438(3) 0.4822(4) 0.6213(3) 0.0804(10) Uani 1 1 d . . . . .
O12 O 0.5559(3) 0.4187(3) 0.6479(2) 0.0624(8) Uani 1 1 d . U . . .
O13 O 0.8202(2) 0.4318(2) 0.53919(19) 0.0427(5) Uani 1 1 d D . . . .
H13A H 0.908416 0.439057 0.515805 0.064 Uiso 1 1 d DR U . . .
H13B H 0.781901 0.468252 0.479816 0.064 Uiso 1 1 d DR U . . .
Tb1 Tb 0.73144(2) 0.54444(2) 0.66560(2) 0.02834(5) Uani 1 1 d D U . . .
C9A C 0.1268(17) 0.8228(18) 0.8244(12) 0.086(6) Uani 0.379(16) 1 d D U P A 2
H9A1 H 0.148689 0.894179 0.841154 0.103 Uiso 0.379(16) 1 calc R U P A 2
H9A2 H 0.027146 0.835000 0.823985 0.103 Uiso 0.379(16) 1 calc R U P A 2
C8A C 0.2022(12) 0.8293(16) 0.7073(11) 0.052(4) Uani 0.379(16) 1 d D U P A 2
H8A1 H 0.202275 0.749600 0.693525 0.062 Uiso 0.379(16) 1 calc R U P A 2
H8A2 H 0.159554 0.900724 0.651634 0.062 Uiso 0.379(16) 1 calc R U P A 2
C10A C 0.1620(16) 0.7022(19) 0.9128(13) 0.058(7) Uani 0.379(16) 1 d D . P A 2
H10C H 0.163043 0.724829 0.976899 0.069 Uiso 0.379(16) 1 calc R U P A 2
H10D H 0.086551 0.650391 0.930275 0.069 Uiso 0.379(16) 1 calc R 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 1.334(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.411(4) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(5) . ?
C7 N1 1.278(5) . ?
C7 H7 0.9300 . ?
C8 N1 1.481(8) . ?
C8 C9 1.515(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.461(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.480(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.276(4) . ?
C11 C12 1.441(5) . ?
C11 H11 0.9300 . ?
C12 C17 1.399(4) . ?
C12 C13 1.409(5) . ?
C13 C14 1.357(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 O3 1.381(4) . ?
C16 C17 1.408(4) . ?
C17 O2 1.319(3) . ?
C18 O3 1.445(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.399(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N6 1.170(10) . ?
Cu1 O2 1.930(2) . ?
Cu1 O1 1.941(2) . ?
Cu1 N1 1.944(3) . ?
Cu1 N2 1.952(3) . ?
Cu1 Tb1 3.3370(4) . ?
N1 C8A 1.516(12) . ?
N2 C10A 1.474(13) . ?
N3 O5 1.207(4) . ?
N3 O4 1.257(4) . ?
N3 O6 1.272(4) . ?
N3 Tb1 2.902(3) . ?
N4 O8 1.213(3) . ?
N4 O9 1.252(3) . ?
N4 O7 1.273(3) . ?
N4 Tb1 2.932(3) . ?
N5 O11 1.223(4) . ?
N5 O10 1.230(4) . ?
N5 O12 1.261(4) . ?
O1 Tb1 2.3854(19) . ?
O2 Tb1 2.341(2) . ?
O3 Tb1 2.618(2) . ?
O4 Tb1 2.535(2) . ?
O6 Tb1 2.419(2) . ?
O7 Tb1 2.489(2) . ?
O9 Tb1 2.509(2) . ?
O10 Tb1 2.620(3) . ?
O12 Tb1 2.520(3) . ?
O13 Tb1 2.376(2) . ?
O13 H13A 0.8733 . ?
O13 H13B 0.8733 . ?
C9A C10A 1.475(16) . ?
C9A C8A 1.561(15) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.9(3) . . ?
O1 C1 C6 121.9(3) . . ?
C2 C1 C6 118.1(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 117.3(3) . . ?
C1 C6 C7 123.4(3) . . ?
N1 C7 C6 127.0(3) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
N1 C8 C9 114.6(6) . . ?
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 . . ?
C10 C9 C8 112.3(10) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 N2 110.1(8) . . ?
C9 C10 H10A 109.6 . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
N2 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 C12 128.0(3) . . ?
N2 C11 H11 116.0 . . ?
C12 C11 H11 116.0 . . ?
C17 C12 C13 119.4(3) . . ?
C17 C12 C11 122.5(3) . . ?
C13 C12 C11 118.0(3) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 O3 125.0(3) . . ?
C15 C16 C17 121.2(3) . . ?
O3 C16 C17 113.8(3) . . ?
O2 C17 C12 123.5(3) . . ?
O2 C17 C16 118.2(3) . . ?
C12 C17 C16 118.2(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C19 176.8(9) . . ?
O2 Cu1 O1 80.67(8) . . ?
O2 Cu1 N1 164.21(11) . . ?
O1 Cu1 N1 93.13(11) . . ?
O2 Cu1 N2 92.75(10) . . ?
O1 Cu1 N2 167.16(10) . . ?
N1 Cu1 N2 95.91(12) . . ?
O2 Cu1 Tb1 43.25(6) . . ?
O1 Cu1 Tb1 44.67(6) . . ?
N1 Cu1 Tb1 123.80(9) . . ?
N2 Cu1 Tb1 133.42(8) . . ?
C7 N1 Cu1 123.4(2) . . ?
C8 N1 Cu1 125.2(4) . . ?
C8A N1 Cu1 109.5(6) . . ?
C11 N2 C10A 113.1(8) . . ?
C11 N2 C10 118.3(7) . . ?
C11 N2 Cu1 124.7(2) . . ?
C10A N2 Cu1 122.2(8) . . ?
C10 N2 Cu1 117.0(6) . . ?
O5 N3 O4 122.9(3) . . ?
O5 N3 O6 121.2(3) . . ?
O4 N3 O6 116.0(3) . . ?
O5 N3 Tb1 175.0(3) . . ?
O4 N3 Tb1 60.64(15) . . ?
O6 N3 Tb1 55.44(15) . . ?
O8 N4 O9 123.0(3) . . ?
O8 N4 O7 121.4(3) . . ?
O9 N4 O7 115.6(3) . . ?
O8 N4 Tb1 178.8(2) . . ?
O9 N4 Tb1 58.18(15) . . ?
O7 N4 Tb1 57.41(14) . . ?
O11 N5 O10 124.4(4) . . ?
O11 N5 O12 119.3(4) . . ?
O10 N5 O12 116.3(3) . . ?
C1 O1 Cu1 123.79(18) . . ?
C1 O1 Tb1 134.01(18) . . ?
Cu1 O1 Tb1 100.44(8) . . ?
C17 O2 Cu1 128.21(19) . . ?
C17 O2 Tb1 126.28(18) . . ?
Cu1 O2 Tb1 102.36(8) . . ?
C16 O3 C18 115.9(3) . . ?
C16 O3 Tb1 116.34(17) . . ?
C18 O3 Tb1 125.0(2) . . ?
N3 O4 Tb1 93.75(18) . . ?
N3 O6 Tb1 98.89(18) . . ?
N4 O7 Tb1 97.08(17) . . ?
N4 O9 Tb1 96.74(17) . . ?
N5 O10 Tb1 95.3(2) . . ?
N5 O12 Tb1 99.3(2) . . ?
Tb1 O13 H13A 110.7 . . ?
Tb1 O13 H13B 110.4 . . ?
H13A O13 H13B 103.3 . . ?
O2 Tb1 O13 135.89(8) . . ?
O2 Tb1 O1 64.01(7) . . ?
O13 Tb1 O1 150.82(8) . . ?
O2 Tb1 O6 80.88(8) . . ?
O13 Tb1 O6 123.19(8) . . ?
O1 Tb1 O6 74.99(7) . . ?
O2 Tb1 O7 147.78(8) . . ?
O13 Tb1 O7 76.28(8) . . ?
O1 Tb1 O7 87.65(7) . . ?
O6 Tb1 O7 76.95(8) . . ?
O2 Tb1 O9 126.51(7) . . ?
O13 Tb1 O9 77.35(8) . . ?
O1 Tb1 O9 73.65(8) . . ?
O6 Tb1 O9 118.65(8) . . ?
O7 Tb1 O9 50.60(7) . . ?
O2 Tb1 O12 72.54(8) . . ?
O13 Tb1 O12 67.42(9) . . ?
O1 Tb1 O12 113.16(8) . . ?
O6 Tb1 O12 143.44(10) . . ?
O7 Tb1 O12 136.65(9) . . ?
O9 Tb1 O12 97.47(9) . . ?
O2 Tb1 O4 115.93(7) . . ?
O13 Tb1 O4 72.14(8) . . ?
O1 Tb1 O4 123.19(8) . . ?
O6 Tb1 O4 51.24(8) . . ?
O7 Tb1 O4 65.86(8) . . ?
O9 Tb1 O4 114.05(8) . . ?
O12 Tb1 O4 120.62(9) . . ?
O2 Tb1 O3 62.70(7) . . ?
O13 Tb1 O3 85.43(8) . . ?
O1 Tb1 O3 122.72(7) . . ?
O6 Tb1 O3 77.47(8) . . ?
O7 Tb1 O3 132.52(7) . . ?
O9 Tb1 O3 161.06(8) . . ?
O12 Tb1 O3 68.26(9) . . ?
O4 Tb1 O3 66.89(8) . . ?
C10A C9A C8A 115.6(14) . . ?
C10A C9A H9A1 108.4 . . ?
C8A C9A H9A1 108.4 . . ?
C10A C9A H9A2 108.4 . . ?
C8A C9A H9A2 108.4 . . ?
H9A1 C9A H9A2 107.5 . . ?
N1 C8A C9A 101.7(12) . . ?
N1 C8A H8A1 111.4 . . ?
C9A C8A H8A1 111.4 . . ?
N1 C8A H8A2 111.4 . . ?
C9A C8A H8A2 111.4 . . ?
H8A1 C8A H8A2 109.3 . . ?
N2 C10A C9A 119.3(12) . . ?
N2 C10A H10C 107.5 . . ?
C9A C10A H10C 107.5 . . ?
N2 C10A H10D 107.5 . . ?
C9A C10A H10D 107.5 . . ?
H10C C10A H10D 107.0 . . ?

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 178.9(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C4 C5 C6 C1 -2.0(6) . . . . ?
C4 C5 C6 C7 178.3(4) . . . . ?
O1 C1 C6 C5 -177.8(3) . . . . ?
C2 C1 C6 C5 2.5(5) . . . . ?
O1 C1 C6 C7 1.8(5) . . . . ?
C2 C1 C6 C7 -177.9(3) . . . . ?
C5 C6 C7 N1 -165.6(4) . . . . ?
C1 C6 C7 N1 14.8(6) . . . . ?
N1 C8 C9 C10 48.1(15) . . . . ?
C8 C9 C10 N2 -81.5(15) . . . . ?
N2 C11 C12 C17 -1.2(5) . . . . ?
N2 C11 C12 C13 -178.8(3) . . . . ?
C17 C12 C13 C14 -1.4(5) . . . . ?
C11 C12 C13 C14 176.3(3) . . . . ?
C12 C13 C14 C15 -2.0(6) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C14 C15 C16 O3 -179.7(3) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C13 C12 C17 O2 -176.3(3) . . . . ?
C11 C12 C17 O2 6.1(5) . . . . ?
C13 C12 C17 C16 4.5(4) . . . . ?
C11 C12 C17 C16 -173.1(3) . . . . ?
C15 C16 C17 O2 176.4(3) . . . . ?
O3 C16 C17 O2 -2.9(4) . . . . ?
C15 C16 C17 C12 -4.4(5) . . . . ?
O3 C16 C17 C12 176.3(3) . . . . ?
C6 C7 N1 Cu1 -3.4(6) . . . . ?
C9 C8 N1 Cu1 3.2(14) . . . . ?
C12 C11 N2 C10A 177.8(9) . . . . ?
C12 C11 N2 C10 175.8(8) . . . . ?
C12 C11 N2 Cu1 -3.3(5) . . . . ?
C9 C10 N2 C11 -122.8(10) . . . . ?
C9 C10 N2 Cu1 56.4(15) . . . . ?
C2 C1 O1 Cu1 153.1(2) . . . . ?
C6 C1 O1 Cu1 -26.6(4) . . . . ?
C2 C1 O1 Tb1 -45.2(4) . . . . ?
C6 C1 O1 Tb1 135.2(3) . . . . ?
C12 C17 O2 Cu1 -6.0(4) . . . . ?
C16 C17 O2 Cu1 173.1(2) . . . . ?
C12 C17 O2 Tb1 -162.4(2) . . . . ?
C16 C17 O2 Tb1 16.8(4) . . . . ?
C15 C16 O3 C18 9.0(5) . . . . ?
C17 C16 O3 C18 -171.7(3) . . . . ?
C15 C16 O3 Tb1 171.3(3) . . . . ?
C17 C16 O3 Tb1 -9.4(3) . . . . ?
O5 N3 O4 Tb1 175.9(3) . . . . ?
O6 N3 O4 Tb1 -3.6(3) . . . . ?
O5 N3 O6 Tb1 -175.7(3) . . . . ?
O4 N3 O6 Tb1 3.8(3) . . . . ?
O8 N4 O7 Tb1 -180.0(3) . . . . ?
O9 N4 O7 Tb1 0.0(3) . . . . ?
O8 N4 O9 Tb1 180.0(3) . . . . ?
O7 N4 O9 Tb1 0.0(3) . . . . ?
O11 N5 O10 Tb1 171.9(3) . . . . ?
O12 N5 O10 Tb1 -7.0(3) . . . . ?
O11 N5 O12 Tb1 -171.7(3) . . . . ?
O10 N5 O12 Tb1 7.4(3) . . . . ?
Cu1 N1 C8A C9A 80.1(12) . . . . ?
C10A C9A C8A N1 -75(2) . . . . ?
C11 N2 C10A C9A -159.8(17) . . . . ?
Cu1 N2 C10A C9A 21(2) . . . . ?
C8A C9A C10A N2 21(3) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.095

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1974208'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-03-17 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            'C21 H25 Cu Dy N6 O13'
_chemical_formula_weight         795.51

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'
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'
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                   9.7227(9)
_cell_length_b                   11.5973(10)
_cell_length_c                   13.6835(12)
_cell_angle_alpha                68.904(2)
_cell_angle_beta                 77.490(2)
_cell_angle_gamma                80.068(2)
_cell_volume                     1397.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    26140
_cell_measurement_theta_min      1.892
_cell_measurement_theta_max      27.174

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    3.488
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26140
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         27.174
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6213
_reflns_number_gt                5159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0444P)²+1.3221P] 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         6213
_refine_ls_number_parameters     402
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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 0.6594(5) 0.8607(4) 0.6609(4) 0.0451(10) Uani 1 1 d . . . A 23
C2 C 0.7990(6) 0.8874(5) 0.6425(4) 0.0568(13) Uani 1 1 d . . . A 23
H2 H 0.8701 0.8227 0.6608 0.068 Uiso 1 1 calc R U . A 23
C3 C 0.8334(7) 1.0071(6) 0.5980(5) 0.0701(16) Uani 1 1 d . . . A 23
H3 H 0.9272 1.0226 0.5873 0.084 Uiso 1 1 calc R U . A 23
C4 C 0.7304(8) 1.1050(6) 0.5687(6) 0.0783(18) Uani 1 1 d . . . A 23
H4 H 0.7552 1.1858 0.5365 0.094 Uiso 1 1 calc R U . A 23
C5 C 0.5913(7) 1.0826(5) 0.5875(5) 0.0672(15) Uani 1 1 d . . . A 23
H5 H 0.5219 1.1486 0.5683 0.081 Uiso 1 1 calc R U . A 23
C6 C 0.5532(5) 0.9610(4) 0.6353(4) 0.0488(11) Uani 1 1 d . . . A 23
C7 C 0.4043(6) 0.9473(5) 0.6542(4) 0.0571(13) Uani 1 1 d . . . A 23
H7 H 0.3464 1.0166 0.6204 0.068 Uiso 1 1 calc R U . A 23
C8 C 0.1895(6) 0.8581(8) 0.7187(6) 0.100(3) Uani 1 1 d . . . B 23
H8A H 0.1522 0.9446 0.7045 0.120 Uiso 1 1 calc R U . B 23
H8B H 0.1734 0.8341 0.6615 0.120 Uiso 1 1 calc R U . B 23
C9 C 0.1090(7) 0.7884(9) 0.8125(8) 0.131(4) Uani 1 1 d . . . B 23
H9A H 0.0694 0.7287 0.7947 0.157 Uiso 1 1 calc R U . B 23
H9B H 0.0299 0.8449 0.8304 0.157 Uiso 1 1 calc R U . B 23
C10 C 0.1636(8) 0.7215(8) 0.9073(5) 0.105(3) Uani 1 1 d . . . B 23
H10A H 0.0893 0.6773 0.9600 0.126 Uiso 1 1 calc R U . B 23
H10B H 0.1898 0.7803 0.9340 0.126 Uiso 1 1 calc R U . B 23
C11 C 0.2856(5) 0.5202(5) 0.9606(4) 0.0527(12) Uani 1 1 d . . . C 23
H11 H 0.2063 0.5045 1.0137 0.063 Uiso 1 1 calc R U . C 23
C12 C 0.3911(5) 0.4165(4) 0.9616(4) 0.0469(11) Uani 1 1 d . . . C 23
C13 C 0.3639(7) 0.3007(5) 1.0396(4) 0.0640(15) Uani 1 1 d . . . C 23
H13 H 0.2825 0.2948 1.0908 0.077 Uiso 1 1 calc R U . C 23
C14 C 0.4550(8) 0.1976(6) 1.0410(5) 0.0775(18) Uani 1 1 d . . . C 23
H14 H 0.4365 0.1222 1.0940 0.093 Uiso 1 1 calc R U . C 23
C15 C 0.5762(7) 0.2035(5) 0.9637(5) 0.0724(17) Uani 1 1 d . . . C 23
H15 H 0.6366 0.1319 0.9638 0.087 Uiso 1 1 calc R U . C 23
C16 C 0.6059(6) 0.3167(5) 0.8867(4) 0.0528(12) Uani 1 1 d . . . C 23
C17 C 0.5170(5) 0.4251(4) 0.8863(4) 0.0443(10) Uani 1 1 d . . . C 23
C18 C 0.7894(15) 0.2230(11) 0.7777(9) 0.068(4) Uani 0.724(19) 1 d D . P C 1
H18A H 0.8296 0.2467 0.7028 0.082 Uiso 0.724(19) 1 calc R U P C 1
H18B H 0.7203 0.1652 0.7924 0.082 Uiso 0.724(19) 1 calc R U P C 1
C19 C 0.9050(12) 0.1622(10) 0.8441(8) 0.088(4) Uani 0.724(19) 1 d D . P C 1
H19A H 0.9688 0.2219 0.8334 0.133 Uiso 0.724(19) 1 calc R U P C 1
H19B H 0.9561 0.0939 0.8233 0.133 Uiso 0.724(19) 1 calc R U P C 1
H19C H 0.8633 0.1323 0.9179 0.133 Uiso 0.724(19) 1 calc R U P C 1
C20 C 0.3166(10) 0.2406(9) 0.7759(8) 0.110(3) Uani 1 1 d . . . . .
H20A H 0.2632 0.2686 0.7188 0.165 Uiso 1 1 calc R U . . .
H20B H 0.4158 0.2313 0.7479 0.165 Uiso 1 1 calc R U . . .
H20C H 0.2991 0.3004 0.8119 0.165 Uiso 1 1 calc R U . . .
C21 C 0.2775(13) 0.1314(9) 0.8442(10) 0.142(5) Uani 1 1 d . . . . .
Cu1 Cu 0.44616(6) 0.69280(5) 0.78290(4) 0.04378(14) Uani 1 1 d . . . . .
Dy1 Dy 0.72889(2) 0.55738(2) 0.66346(2) 0.04535(9) Uani 1 1 d . . . . .
N1 N 0.3430(4) 0.8505(4) 0.7126(3) 0.0524(10) Uani 1 1 d . . . . .
N2 N 0.2880(4) 0.6314(4) 0.8954(3) 0.0543(11) Uani 1 1 d . . . . .
N3 N 0.9719(5) 0.4926(5) 0.7699(4) 0.0623(12) Uani 1 1 d . . . . .
N4 N 0.8495(5) 0.7413(4) 0.4686(3) 0.0538(10) Uani 1 1 d . . . . .
N5 N 0.4468(5) 0.5357(5) 0.6176(3) 0.0596(12) Uani 1 1 d . . . . .
N6 N 0.2394(18) 0.0445(13) 0.9026(14) 0.300(11) Uani 1 1 d . . . . .
O1 O 0.6296(3) 0.7428(3) 0.7018(2) 0.0443(7) Uani 1 1 d . . . . .
O2 O 0.5544(3) 0.5317(3) 0.8135(2) 0.0445(7) Uani 1 1 d . . . . .
O3 O 0.7205(4) 0.3344(3) 0.8050(3) 0.0642(10) Uani 1 1 d D . . . .
O4 O 0.9719(4) 0.4518(4) 0.6964(3) 0.0628(10) Uani 1 1 d . . . . .
O5 O 1.0642(5) 0.4623(5) 0.8241(4) 0.0997(17) Uani 1 1 d . . . . .
O6 O 0.8663(4) 0.5700(4) 0.7859(3) 0.0607(9) Uani 1 1 d . . . . .
O7 O 0.9232(4) 0.6756(4) 0.5400(3) 0.0585(9) Uani 1 1 d . . . . .
O8 O 0.9013(5) 0.8172(4) 0.3877(3) 0.0799(13) Uani 1 1 d . . . . .
O9 O 0.7228(4) 0.7213(4) 0.4885(3) 0.0608(10) Uani 1 1 d . . . . .
O10 O 0.4694(6) 0.6379(5) 0.6104(4) 0.0914(15) Uani 1 1 d . . . . .
O11 O 0.3341(6) 0.5087(6) 0.6112(4) 0.113(2) Uani 1 1 d . . . . .
O12 O 0.5489(5) 0.4514(5) 0.6356(4) 0.0830(13) Uani 1 1 d . . . . .
O13 O 0.8220(4) 0.4462(4) 0.5425(3) 0.0673(10) Uani 1 1 d . . . . .
H13A H 0.9013 0.4745 0.5008 0.101 Uiso 1 1 d R U . . .
H13B H 0.7645 0.4602 0.4963 0.101 Uiso 1 1 d R U . . .
C18A C 0.833(3) 0.225(2) 0.814(3) 0.068(10) Uani 0.276(19) 1 d D . P C 2
H18C H 0.9214 0.2510 0.7677 0.082 Uiso 0.276(19) 1 calc R U P C 2
H18D H 0.8500 0.1852 0.8862 0.082 Uiso 0.276(19) 1 calc R U P C 2
C19A C 0.769(4) 0.142(3) 0.778(2) 0.116(14) Uani 0.276(19) 1 d D . P C 2
H19D H 0.6795 0.1211 0.8225 0.174 Uiso 0.276(19) 1 calc R U P C 2
H19E H 0.8314 0.0669 0.7823 0.174 Uiso 0.276(19) 1 calc R U P C 2
H19F H 0.7545 0.1834 0.7056 0.174 Uiso 0.276(19) 1 calc R U P C 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 1.335(5) . ?
C1 C2 1.394(7) . ?
C1 C6 1.410(7) . ?
C2 C3 1.368(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.441(7) . ?
C7 N1 1.278(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(10) . ?
C8 N1 1.466(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.414(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.477(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.278(6) . ?
C11 C12 1.438(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(7) . ?
C12 C17 1.412(6) . ?
C13 C14 1.357(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(7) . ?
C15 H15 0.9300 . ?
C16 O3 1.380(6) . ?
C16 C17 1.396(7) . ?
C17 O2 1.328(5) . ?
C18 O3 1.484(11) . ?
C18 C19 1.515(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.335(13) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N6 1.101(14) . ?
Cu1 O2 1.930(3) . ?
Cu1 O1 1.945(3) . ?
Cu1 N1 1.948(4) . ?
Cu1 N2 1.950(4) . ?
Cu1 Dy1 3.3326(6) . ?
Dy1 O2 2.326(3) . ?
Dy1 O13 2.388(4) . ?
Dy1 O1 2.390(3) . ?
Dy1 O6 2.414(4) . ?
Dy1 O12 2.467(5) . ?
Dy1 O9 2.469(4) . ?
Dy1 O7 2.479(4) . ?
Dy1 O4 2.520(4) . ?
Dy1 O3 2.616(4) . ?
N3 O5 1.212(6) . ?
N3 O4 1.256(6) . ?
N3 O6 1.279(6) . ?
N4 O8 1.210(5) . ?
N4 O9 1.246(5) . ?
N4 O7 1.275(5) . ?
N5 O10 1.208(7) . ?
N5 O11 1.219(6) . ?
N5 O12 1.264(7) . ?
O3 C18A 1.51(3) . ?
O13 H13A 0.8884 . ?
O13 H13B 0.8875 . ?
C18A C19A 1.505(19) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.9(4) . . ?
O1 C1 C6 122.0(4) . . ?
C2 C1 C6 118.1(5) . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C7 116.3(5) . . ?
C1 C6 C7 124.1(5) . . ?
N1 C7 C6 127.1(4) . . ?
N1 C7 H7 116.5 . . ?
C6 C7 H7 116.5 . . ?
C9 C8 N1 118.9(6) . . ?
C9 C8 H8A 107.6 . . ?
N1 C8 H8A 107.6 . . ?
C9 C8 H8B 107.6 . . ?
N1 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
C8 C9 C10 123.8(7) . . ?
C8 C9 H9A 106.4 . . ?
C10 C9 H9A 106.4 . . ?
C8 C9 H9B 106.4 . . ?
C10 C9 H9B 106.4 . . ?
H9A C9 H9B 106.4 . . ?
C9 C10 N2 114.4(7) . . ?
C9 C10 H10A 108.7 . . ?
N2 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
N2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N2 C11 C12 127.6(4) . . ?
N2 C11 H11 116.2 . . ?
C12 C11 H11 116.2 . . ?
C13 C12 C17 119.2(5) . . ?
C13 C12 C11 117.8(5) . . ?
C17 C12 C11 123.0(4) . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
O3 C16 C15 125.1(5) . . ?
O3 C16 C17 114.1(4) . . ?
C15 C16 C17 120.8(5) . . ?
O2 C17 C16 118.1(4) . . ?
O2 C17 C12 123.1(4) . . ?
C16 C17 C12 118.9(4) . . ?
O3 C18 C19 108.3(9) . . ?
O3 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
O3 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N6 C21 C20 176(2) . . ?
O2 Cu1 O1 80.78(13) . . ?
O2 Cu1 N1 163.72(17) . . ?
O1 Cu1 N1 93.93(15) . . ?
O2 Cu1 N2 93.18(16) . . ?
O1 Cu1 N2 165.08(17) . . ?
N1 Cu1 N2 95.39(18) . . ?
O2 Cu1 Dy1 42.90(9) . . ?
O1 Cu1 Dy1 44.92(9) . . ?
N1 Cu1 Dy1 124.39(13) . . ?
N2 Cu1 Dy1 134.26(13) . . ?
O2 Dy1 O13 135.83(13) . . ?
O2 Dy1 O1 64.34(11) . . ?
O13 Dy1 O1 152.03(13) . . ?
O2 Dy1 O6 80.50(12) . . ?
O13 Dy1 O6 121.83(13) . . ?
O1 Dy1 O6 74.91(12) . . ?
O2 Dy1 O12 74.89(13) . . ?
O13 Dy1 O12 67.14(15) . . ?
O1 Dy1 O12 112.38(13) . . ?
O6 Dy1 O12 146.92(15) . . ?
O2 Dy1 O9 126.58(11) . . ?
O13 Dy1 O9 77.28(14) . . ?
O1 Dy1 O9 74.77(12) . . ?
O6 Dy1 O9 120.99(13) . . ?
O12 Dy1 O9 91.62(15) . . ?
O2 Dy1 O7 148.67(13) . . ?
O13 Dy1 O7 75.41(14) . . ?
O1 Dy1 O7 87.78(11) . . ?
O6 Dy1 O7 78.51(13) . . ?
O12 Dy1 O7 132.33(14) . . ?
O9 Dy1 O7 51.02(12) . . ?
O2 Dy1 O4 115.77(12) . . ?
O13 Dy1 O4 70.42(14) . . ?
O1 Dy1 O4 123.30(13) . . ?
O6 Dy1 O4 51.55(13) . . ?
O12 Dy1 O4 122.38(16) . . ?
O9 Dy1 O4 114.97(12) . . ?
O7 Dy1 O4 66.73(12) . . ?
O2 Dy1 O3 62.80(11) . . ?
O13 Dy1 O3 83.40(13) . . ?
O1 Dy1 O3 123.69(11) . . ?
O6 Dy1 O3 78.73(14) . . ?
O12 Dy1 O3 70.54(16) . . ?
O9 Dy1 O3 157.75(14) . . ?
O7 Dy1 O3 133.73(12) . . ?
O4 Dy1 O3 67.52(12) . . ?
C7 N1 C8 117.3(5) . . ?
C7 N1 Cu1 123.0(3) . . ?
C8 N1 Cu1 119.6(4) . . ?
C11 N2 C10 117.9(5) . . ?
C11 N2 Cu1 124.8(4) . . ?
C10 N2 Cu1 117.2(4) . . ?
O5 N3 O4 123.9(5) . . ?
O5 N3 O6 120.3(6) . . ?
O4 N3 O6 115.8(4) . . ?
O8 N4 O9 123.4(5) . . ?
O8 N4 O7 121.3(5) . . ?
O9 N4 O7 115.4(4) . . ?
O10 N5 O11 125.0(6) . . ?
O10 N5 O12 116.0(5) . . ?
O11 N5 O12 119.0(6) . . ?
C1 O1 Cu1 123.5(3) . . ?
C1 O1 Dy1 134.1(3) . . ?
Cu1 O1 Dy1 99.99(13) . . ?
C17 O2 Cu1 127.9(3) . . ?
C17 O2 Dy1 127.1(3) . . ?
Cu1 O2 Dy1 102.70(13) . . ?
C16 O3 Dy1 116.6(3) . . ?
C18 O3 Dy1 121.3(5) . . ?
C18A O3 Dy1 127.5(14) . . ?
N3 O4 Dy1 93.9(3) . . ?
N3 O6 Dy1 98.4(3) . . ?
N4 O7 Dy1 96.1(3) . . ?
N4 O9 Dy1 97.5(3) . . ?
N5 O10 Dy1 93.1(4) . . ?
N5 O12 Dy1 102.9(4) . . ?
Dy1 O13 H13A 111.6 . . ?
Dy1 O13 H13B 110.8 . . ?
H13A O13 H13B 102.6 . . ?
C19A C18A O3 102(3) . . ?
C19A C18A H18C 111.3 . . ?
O3 C18A H18C 111.3 . . ?
C19A C18A H18D 111.3 . . ?
O3 C18A H18D 111.3 . . ?
H18C C18A H18D 109.2 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

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 178.2(5) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C2 C3 C4 C5 2.0(11) . . . . ?
C3 C4 C5 C6 -0.5(11) . . . . ?
C4 C5 C6 C1 -2.2(9) . . . . ?
C4 C5 C6 C7 178.3(6) . . . . ?
O1 C1 C6 C5 -176.8(5) . . . . ?
C2 C1 C6 C5 3.3(8) . . . . ?
O1 C1 C6 C7 2.7(8) . . . . ?
C2 C1 C6 C7 -177.3(5) . . . . ?
C5 C6 C7 N1 -166.6(6) . . . . ?
C1 C6 C7 N1 13.9(9) . . . . ?
N1 C8 C9 C10 7.8(17) . . . . ?
C8 C9 C10 N2 -55.5(15) . . . . ?
N2 C11 C12 C13 -178.0(6) . . . . ?
N2 C11 C12 C17 -0.3(9) . . . . ?
C17 C12 C13 C14 -1.8(9) . . . . ?
C11 C12 C13 C14 176.0(6) . . . . ?
C12 C13 C14 C15 -1.4(11) . . . . ?
C13 C14 C15 C16 2.0(11) . . . . ?
C14 C15 C16 O3 -178.7(6) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
O3 C16 C17 O2 -3.6(7) . . . . ?
C15 C16 C17 O2 176.9(5) . . . . ?
O3 C16 C17 C12 175.6(5) . . . . ?
C15 C16 C17 C12 -4.0(8) . . . . ?
C13 C12 C17 O2 -176.4(5) . . . . ?
C11 C12 C17 O2 5.9(8) . . . . ?
C13 C12 C17 C16 4.5(7) . . . . ?
C11 C12 C17 C16 -173.2(5) . . . . ?
C6 C7 N1 C8 -179.2(6) . . . . ?
C6 C7 N1 Cu1 -4.1(8) . . . . ?
C9 C8 N1 C7 -148.7(9) . . . . ?
C9 C8 N1 Cu1 36.1(11) . . . . ?
C12 C11 N2 C10 177.3(6) . . . . ?
C12 C11 N2 Cu1 -4.4(8) . . . . ?
C9 C10 N2 C11 -129.6(8) . . . . ?
C9 C10 N2 Cu1 52.0(10) . . . . ?
C2 C1 O1 Cu1 154.3(4) . . . . ?
C6 C1 O1 Cu1 -25.7(6) . . . . ?
C2 C1 O1 Dy1 -47.2(6) . . . . ?
C6 C1 O1 Dy1 132.9(4) . . . . ?
C16 C17 O2 Cu1 172.9(4) . . . . ?
C12 C17 O2 Cu1 -6.2(7) . . . . ?
C16 C17 O2 Dy1 13.3(6) . . . . ?
C12 C17 O2 Dy1 -165.8(3) . . . . ?
C15 C16 O3 Dy1 174.1(5) . . . . ?
C17 C16 O3 Dy1 -5.4(6) . . . . ?
C19 C18 O3 Dy1 117.3(7) . . . . ?
O5 N3 O4 Dy1 174.0(5) . . . . ?
O6 N3 O4 Dy1 -5.8(5) . . . . ?
O5 N3 O6 Dy1 -173.7(5) . . . . ?
O4 N3 O6 Dy1 6.1(5) . . . . ?
O8 N4 O7 Dy1 -179.7(4) . . . . ?
O9 N4 O7 Dy1 0.2(5) . . . . ?
O8 N4 O9 Dy1 179.7(5) . . . . ?
O7 N4 O9 Dy1 -0.2(5) . . . . ?
O11 N5 O10 Dy1 173.0(5) . . . . ?
O12 N5 O10 Dy1 -5.2(5) . . . . ?
O10 N5 O12 Dy1 5.9(5) . . . . ?
O11 N5 O12 Dy1 -172.5(4) . . . . ?
Dy1 O3 C18A C19A -107(2) . . . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.234

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1974210'
loop_
_audit_author_name
_audit_author_address
'Ashutosh Ghosh'
;University of Calcutta
India
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 Cu Dy N6 O13'
_chemical_formula_weight         781.48

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      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                   9.8127(9)
_cell_length_b                   11.0987(11)
_cell_length_c                   13.1441(12)
_cell_angle_alpha                69.287(3)
_cell_angle_beta                 78.308(3)
_cell_angle_gamma                79.312(3)
_cell_volume                     1301.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16938
_cell_measurement_theta_min      1.675
_cell_measurement_theta_max      27.215

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    3.745
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   EMPIRICAL
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_T_max  0.241
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16938
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.675
_diffrn_reflns_theta_max         27.215
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5551
_reflns_number_gt                4811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0500P)²+0.3006P] 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         5551
_refine_ls_number_parameters     401
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.001
_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 0.6575(4) 0.8585(4) 0.6653(3) 0.0365(9) Uani 1 1 d . . . A 23
C2 C 0.7947(4) 0.8839(5) 0.6500(4) 0.0458(11) Uani 1 1 d . . . A 23
H2 H 0.865568 0.815249 0.668687 0.055 Uiso 1 1 calc R U . A 23
C3 C 0.8268(5) 1.0069(5) 0.6083(5) 0.0588(13) Uani 1 1 d . . . A 23
H3 H 0.919443 1.021463 0.599378 0.071 Uiso 1 1 calc R U . A 23
C4 C 0.7251(6) 1.1114(5) 0.5786(5) 0.0676(16) Uani 1 1 d . . . A 23
H4 H 0.748841 1.195495 0.547874 0.081 Uiso 1 1 calc R U . A 23
C5 C 0.5903(6) 1.0891(5) 0.5950(5) 0.0596(14) Uani 1 1 d . . . A 23
H5 H 0.520838 1.159158 0.576301 0.072 Uiso 1 1 calc R U . A 23
C6 C 0.5531(5) 0.9646(4) 0.6388(4) 0.0431(10) Uani 1 1 d . . . A 23
C7 C 0.4069(5) 0.9508(5) 0.6547(4) 0.0516(12) Uani 1 1 d . . . A 23
H7 H 0.348849 1.023304 0.618785 0.062 Uiso 1 1 calc R U . A 23
C8 C 0.1991(10) 0.8511(19) 0.7064(12) 0.091(7) Uani 0.695(19) 1 d D . P A 1
H8A H 0.154080 0.939647 0.693088 0.109 Uiso 0.695(19) 1 calc R U P A 1
H8B H 0.195900 0.827990 0.642411 0.109 Uiso 0.695(19) 1 calc R U P A 1
C9 C 0.1166(7) 0.7705(11) 0.7969(7) 0.061(3) Uani 0.695(19) 1 d D . P A 1
H9A H 0.102547 0.698200 0.776581 0.074 Uiso 0.695(19) 1 calc R U P A 1
H9B H 0.025215 0.819647 0.807040 0.074 Uiso 0.695(19) 1 calc R U P A 1
C10 C 0.1682(11) 0.7147(15) 0.9074(7) 0.059(4) Uani 0.695(19) 1 d D . P A 1
H10A H 0.193043 0.783134 0.927462 0.070 Uiso 0.695(19) 1 calc R U P A 1
H10B H 0.095734 0.672526 0.964009 0.070 Uiso 0.695(19) 1 calc R U P A 1
C11 C 0.2930(4) 0.5037(5) 0.9605(4) 0.0431(11) Uani 1 1 d . . . . .
H11 H 0.212217 0.485531 1.011390 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4017(4) 0.3970(4) 0.9649(3) 0.0403(10) Uani 1 1 d . . . . .
C13 C 0.3776(5) 0.2756(5) 1.0419(4) 0.0515(12) Uani 1 1 d . . . . .
H13 H 0.294807 0.267646 1.091578 0.062 Uiso 1 1 calc R U . . .
C14 C 0.4728(6) 0.1689(5) 1.0455(4) 0.0607(14) Uani 1 1 d . . . . .
H14 H 0.456580 0.089756 1.099460 0.073 Uiso 1 1 calc R U . . .
C15 C 0.5925(5) 0.1771(5) 0.9701(4) 0.0528(12) Uani 1 1 d . . . . .
H15 H 0.655506 0.103088 0.970930 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6194(5) 0.2950(4) 0.8932(4) 0.0406(10) Uani 1 1 d . . . . .
C17 C 0.5258(4) 0.4082(4) 0.8917(3) 0.0354(9) Uani 1 1 d . . . . .
C18 C 0.8231(6) 0.2005(5) 0.8030(5) 0.0654(15) Uani 1 1 d . . . . .
H18A H 0.863213 0.154946 0.869248 0.098 Uiso 1 1 calc R U . . .
H18B H 0.896823 0.224445 0.742051 0.098 Uiso 1 1 calc R U . . .
H18C H 0.768285 0.145305 0.790470 0.098 Uiso 1 1 calc R U . . .
C19 C 0.2892(9) 0.2017(8) 0.8087(7) 0.101(2) Uani 1 1 d . . . . .
H19A H 0.310757 0.283309 0.807192 0.152 Uiso 1 1 calc R U . . .
H19B H 0.244524 0.215090 0.746321 0.152 Uiso 1 1 calc R U . . .
H19C H 0.374141 0.143216 0.806141 0.152 Uiso 1 1 calc R U . . .
C20 C 0.1991(9) 0.1488(8) 0.9053(9) 0.101(3) Uani 1 1 d . . . . .
Cu1 Cu 0.45007(5) 0.68545(5) 0.78562(4) 0.03751(13) Uani 1 1 d . . . . .
Dy1 Dy 0.73175(2) 0.54447(2) 0.66594(2) 0.03513(8) Uani 1 1 d D . . . .
N1 N 0.3482(4) 0.8503(4) 0.7122(3) 0.0476(10) Uani 1 1 d D . . . .
N2 N 0.2930(3) 0.6193(4) 0.8961(3) 0.0443(9) Uani 1 1 d D . . . .
N3 N 0.9748(4) 0.4837(4) 0.7744(3) 0.0493(10) Uani 1 1 d . . . . .
N4 N 0.8482(4) 0.7375(4) 0.4678(3) 0.0415(9) Uani 1 1 d . . . . .
N5 N 0.4572(4) 0.5111(5) 0.6231(3) 0.0493(10) Uani 1 1 d . . . . .
N6 N 0.1265(9) 0.1062(9) 0.9861(9) 0.153(4) Uani 1 1 d . U . . .
O1 O 0.6293(3) 0.7364(3) 0.7041(2) 0.0379(7) Uani 1 1 d . . . . .
O2 O 0.5614(3) 0.5187(3) 0.8197(2) 0.0370(6) Uani 1 1 d . . . . .
O3 O 0.7345(3) 0.3160(3) 0.8140(3) 0.0455(8) Uani 1 1 d . . . . .
O4 O 0.9740(3) 0.4370(3) 0.7010(3) 0.0499(8) Uani 1 1 d . . . . .
O5 O 1.0692(4) 0.4577(4) 0.8268(4) 0.0819(13) Uani 1 1 d . . . . .
O6 O 0.8667(3) 0.5608(3) 0.7915(3) 0.0475(8) Uani 1 1 d . . . . .
O7 O 0.9199(3) 0.6677(3) 0.5429(3) 0.0460(8) Uani 1 1 d . . . . .
O8 O 0.8990(4) 0.8188(4) 0.3871(3) 0.0627(10) Uani 1 1 d . . . . .
O9 O 0.7226(3) 0.7190(3) 0.4851(3) 0.0495(8) Uani 1 1 d . . . . .
O10 O 0.4814(5) 0.6199(4) 0.6089(3) 0.0749(12) Uani 1 1 d . . . . .
O11 O 0.3443(4) 0.4821(5) 0.6204(4) 0.0868(14) Uani 1 1 d . . . . .
O12 O 0.5559(4) 0.4224(4) 0.6469(3) 0.0723(11) Uani 1 1 d . . . . .
O13 O 0.8196(3) 0.4314(3) 0.5404(3) 0.0503(8) Uani 1 1 d D . . . .
H13A H 0.909458 0.434052 0.520145 0.075 Uiso 1 1 d DR U . . .
H13B H 0.785196 0.471017 0.479315 0.075 Uiso 1 1 d DR U . . .
C8A C 0.1945(15) 0.876(2) 0.732(2) 0.040(6) Uani 0.305(19) 1 d D . P A 2
H8A1 H 0.167670 0.969597 0.706635 0.048 Uiso 0.305(19) 1 calc R U P A 2
H8A2 H 0.155854 0.839870 0.688986 0.048 Uiso 0.305(19) 1 calc R U P A 2
C9A C 0.135(2) 0.827(2) 0.841(2) 0.112(13) Uani 0.305(19) 1 d D . P A 2
H9A1 H 0.035662 0.858016 0.843930 0.134 Uiso 0.305(19) 1 calc R U P A 2
H9A2 H 0.172303 0.868729 0.881236 0.134 Uiso 0.305(19) 1 calc R U P A 2
C10A C 0.148(2) 0.684(2) 0.904(3) 0.088(16) Uani 0.305(19) 1 d D . P A 2
H10C H 0.111772 0.672369 0.981072 0.106 Uiso 0.305(19) 1 calc R U P A 2
H10D H 0.090736 0.643235 0.877415 0.106 Uiso 0.305(19) 1 calc R 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 1.329(5) . ?
C1 C2 1.387(6) . ?
C1 C6 1.402(6) . ?
C2 C3 1.351(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.351(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(6) . ?
C7 N1 1.269(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(11) . ?
C8 N1 1.479(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.516(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.483(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.263(6) . ?
C11 C12 1.432(6) . ?
C11 H11 0.9300 . ?
C12 C17 1.387(6) . ?
C12 C13 1.397(6) . ?
C13 C14 1.359(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9300 . ?
C16 O3 1.364(5) . ?
C16 C17 1.409(6) . ?
C17 O2 1.314(5) . ?
C18 O3 1.445(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.396(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N6 1.150(12) . ?
Cu1 O2 1.919(3) . ?
Cu1 O1 1.933(3) . ?
Cu1 N1 1.935(4) . ?
Cu1 N2 1.944(4) . ?
Cu1 Dy1 3.3072(5) . ?
Dy1 O2 2.315(3) . ?
Dy1 O13 2.351(3) . ?
Dy1 O1 2.358(3) . ?
Dy1 O6 2.386(3) . ?
Dy1 O7 2.461(3) . ?
Dy1 O12 2.481(4) . ?
Dy1 O9 2.485(3) . ?
Dy1 O4 2.508(3) . ?
Dy1 O3 2.593(3) . ?
Dy1 O10 2.615(4) . ?
Dy1 N3 2.877(4) . ?
Dy1 N4 2.904(4) . ?
N1 C8A 1.470(14) . ?
N2 C10A 1.472(17) . ?
N3 O5 1.198(5) . ?
N3 O4 1.247(5) . ?
N3 O6 1.269(5) . ?
N4 O8 1.210(5) . ?
N4 O9 1.248(5) . ?
N4 O7 1.268(5) . ?
N5 O10 1.216(6) . ?
N5 O11 1.219(5) . ?
N5 O12 1.247(5) . ?
O13 H13A 0.8707 . ?
O13 H13B 0.8702 . ?
C8A C9A 1.376(18) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A C10A 1.506(19) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.7(4) . . ?
O1 C1 C6 122.5(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C7 117.5(4) . . ?
C1 C6 C7 123.0(4) . . ?
N1 C7 C6 127.1(4) . . ?
N1 C7 H7 116.4 . . ?
C6 C7 H7 116.4 . . ?
C9 C8 N1 119.1(9) . . ?
C9 C8 H8A 107.5 . . ?
N1 C8 H8A 107.5 . . ?
C9 C8 H8B 107.5 . . ?
N1 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?
C8 C9 C10 119.2(10) . . ?
C8 C9 H9A 107.5 . . ?
C10 C9 H9A 107.5 . . ?
C8 C9 H9B 107.5 . . ?
C10 C9 H9B 107.5 . . ?
H9A C9 H9B 107.0 . . ?
N2 C10 C9 106.9(9) . . ?
N2 C10 H10A 110.3 . . ?
C9 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N2 C11 C12 128.1(4) . . ?
N2 C11 H11 115.9 . . ?
C12 C11 H11 115.9 . . ?
C17 C12 C13 119.0(4) . . ?
C17 C12 C11 122.4(4) . . ?
C13 C12 C11 118.4(4) . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 119.9(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
O3 C16 C15 125.5(4) . . ?
O3 C16 C17 113.8(4) . . ?
C15 C16 C17 120.7(4) . . ?
O2 C17 C12 123.8(4) . . ?
O2 C17 C16 117.6(4) . . ?
C12 C17 C16 118.6(4) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C19 178.5(11) . . ?
O2 Cu1 O1 80.38(12) . . ?
O2 Cu1 N1 164.69(16) . . ?
O1 Cu1 N1 93.22(14) . . ?
O2 Cu1 N2 92.78(15) . . ?
O1 Cu1 N2 166.90(14) . . ?
N1 Cu1 N2 96.01(16) . . ?
O2 Cu1 Dy1 43.13(9) . . ?
O1 Cu1 Dy1 44.52(8) . . ?
N1 Cu1 Dy1 124.10(12) . . ?
N2 Cu1 Dy1 133.37(12) . . ?
O2 Dy1 O13 135.64(11) . . ?
O2 Dy1 O1 64.27(10) . . ?
O13 Dy1 O1 150.75(11) . . ?
O2 Dy1 O6 80.74(10) . . ?
O13 Dy1 O6 123.29(10) . . ?
O1 Dy1 O6 75.11(10) . . ?
O2 Dy1 O7 147.80(11) . . ?
O13 Dy1 O7 76.51(12) . . ?
O1 Dy1 O7 87.41(10) . . ?
O6 Dy1 O7 77.19(11) . . ?
O2 Dy1 O12 72.65(11) . . ?
O13 Dy1 O12 67.37(12) . . ?
O1 Dy1 O12 112.71(11) . . ?
O6 Dy1 O12 143.90(13) . . ?
O7 Dy1 O12 136.26(12) . . ?
O2 Dy1 O9 126.36(10) . . ?
O13 Dy1 O9 77.30(12) . . ?
O1 Dy1 O9 73.61(11) . . ?
O6 Dy1 O9 119.36(11) . . ?
O7 Dy1 O9 50.98(10) . . ?
O12 Dy1 O9 96.23(13) . . ?
O2 Dy1 O4 115.93(10) . . ?
O13 Dy1 O4 72.04(11) . . ?
O1 Dy1 O4 123.39(11) . . ?
O6 Dy1 O4 51.41(11) . . ?
O7 Dy1 O4 66.05(10) . . ?
O12 Dy1 O4 121.10(13) . . ?
O9 Dy1 O4 114.45(10) . . ?
O2 Dy1 O3 62.83(9) . . ?
O13 Dy1 O3 85.01(11) . . ?
O1 Dy1 O3 123.18(10) . . ?
O6 Dy1 O3 77.48(11) . . ?
O7 Dy1 O3 132.57(9) . . ?
O12 Dy1 O3 68.88(13) . . ?
O9 Dy1 O3 160.42(12) . . ?
O4 Dy1 O3 66.76(10) . . ?
O2 Dy1 O10 69.24(12) . . ?
O13 Dy1 O10 96.46(13) . . ?
O1 Dy1 O10 68.71(12) . . ?
O6 Dy1 O10 140.24(13) . . ?
O7 Dy1 O10 116.12(12) . . ?
O12 Dy1 O10 48.34(14) . . ?
O9 Dy1 O10 65.39(12) . . ?
O4 Dy1 O10 167.80(13) . . ?
O3 Dy1 O10 109.04(12) . . ?
O2 Dy1 N3 98.31(11) . . ?
O13 Dy1 N3 97.64(12) . . ?
O1 Dy1 N3 99.72(11) . . ?
O6 Dy1 N3 25.81(11) . . ?
O7 Dy1 N3 70.37(11) . . ?
O12 Dy1 N3 136.57(13) . . ?
O9 Dy1 N3 120.90(11) . . ?
O4 Dy1 N3 25.63(11) . . ?
O3 Dy1 N3 69.37(11) . . ?
O10 Dy1 N3 165.58(13) . . ?
O2 Dy1 N4 142.94(10) . . ?
O13 Dy1 N4 75.26(11) . . ?
O1 Dy1 N4 79.69(10) . . ?
O6 Dy1 N4 98.84(11) . . ?
O7 Dy1 N4 25.69(10) . . ?
O12 Dy1 N4 117.12(13) . . ?
O9 Dy1 N4 25.29(10) . . ?
O4 Dy1 N4 90.38(10) . . ?
O3 Dy1 N4 153.71(9) . . ?
O10 Dy1 N4 90.57(12) . . ?
N3 Dy1 N4 95.87(11) . . ?
C7 N1 Cu1 123.5(3) . . ?
C8A N1 Cu1 122.6(8) . . ?
C8 N1 Cu1 117.1(7) . . ?
C11 N2 C10A 108.0(11) . . ?
C11 N2 C10 118.8(6) . . ?
C11 N2 Cu1 124.6(3) . . ?
C10A N2 Cu1 126.3(11) . . ?
C10 N2 Cu1 116.5(6) . . ?
O5 N3 O4 123.3(4) . . ?
O5 N3 O6 121.4(5) . . ?
O4 N3 O6 115.3(4) . . ?
O5 N3 Dy1 175.0(4) . . ?
O4 N3 Dy1 60.4(2) . . ?
O6 N3 Dy1 55.0(2) . . ?
O8 N4 O9 123.3(4) . . ?
O8 N4 O7 121.2(4) . . ?
O9 N4 O7 115.5(4) . . ?
O8 N4 Dy1 178.1(3) . . ?
O9 N4 Dy1 58.3(2) . . ?
O7 N4 Dy1 57.3(2) . . ?
O10 N5 O11 125.5(5) . . ?
O10 N5 O12 116.0(4) . . ?
O11 N5 O12 118.4(5) . . ?
C1 O1 Cu1 123.4(2) . . ?
C1 O1 Dy1 134.5(2) . . ?
Cu1 O1 Dy1 100.38(12) . . ?
C17 O2 Cu1 127.9(2) . . ?
C17 O2 Dy1 126.5(2) . . ?
Cu1 O2 Dy1 102.35(12) . . ?
C16 O3 C18 115.4(4) . . ?
C16 O3 Dy1 116.6(2) . . ?
C18 O3 Dy1 125.3(3) . . ?
N3 O4 Dy1 93.9(2) . . ?
N3 O6 Dy1 99.2(3) . . ?
N4 O7 Dy1 97.0(2) . . ?
N4 O9 Dy1 96.5(2) . . ?
N5 O10 Dy1 94.8(3) . . ?
N5 O12 Dy1 100.6(3) . . ?
Dy1 O13 H13A 110.6 . . ?
Dy1 O13 H13B 110.1 . . ?
H13A O13 H13B 103.4 . . ?
C9A C8A N1 114.7(15) . . ?
C9A C8A H8A1 108.6 . . ?
N1 C8A H8A1 108.6 . . ?
C9A C8A H8A2 108.6 . . ?
N1 C8A H8A2 108.6 . . ?
H8A1 C8A H8A2 107.6 . . ?
C8A C9A C10A 123(2) . . ?
C8A C9A H9A1 106.7 . . ?
C10A C9A H9A1 106.7 . . ?
C8A C9A H9A2 106.7 . . ?
C10A C9A H9A2 106.7 . . ?
H9A1 C9A H9A2 106.6 . . ?
N2 C10A C9A 113.6(17) . . ?
N2 C10A H10C 108.8 . . ?
C9A C10A H10C 108.8 . . ?
N2 C10A H10D 108.8 . . ?
C9A C10A H10D 108.8 . . ?
H10C C10A H10D 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 178.5(4) . . . . ?
C6 C1 C2 C3 -1.7(7) . . . . ?
C1 C2 C3 C4 -0.6(8) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C3 C4 C5 C6 -1.1(9) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C4 C5 C6 C7 179.1(6) . . . . ?
O1 C1 C6 C5 -177.6(4) . . . . ?
C2 C1 C6 C5 2.5(7) . . . . ?
O1 C1 C6 C7 2.0(7) . . . . ?
C2 C1 C6 C7 -177.8(5) . . . . ?
C5 C6 C7 N1 -165.1(5) . . . . ?
C1 C6 C7 N1 15.2(8) . . . . ?
N1 C8 C9 C10 17(2) . . . . ?
C8 C9 C10 N2 -68.5(19) . . . . ?
N2 C11 C12 C17 -2.4(7) . . . . ?
N2 C11 C12 C13 -178.5(5) . . . . ?
C17 C12 C13 C14 -0.5(7) . . . . ?
C11 C12 C13 C14 175.8(5) . . . . ?
C12 C13 C14 C15 -2.8(8) . . . . ?
C13 C14 C15 C16 2.7(8) . . . . ?
C14 C15 C16 O3 180.0(5) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C13 C12 C17 O2 -176.7(4) . . . . ?
C11 C12 C17 O2 7.2(7) . . . . ?
C13 C12 C17 C16 3.9(6) . . . . ?
C11 C12 C17 C16 -172.2(4) . . . . ?
O3 C16 C17 O2 -2.8(6) . . . . ?
C15 C16 C17 O2 176.5(4) . . . . ?
O3 C16 C17 C12 176.7(4) . . . . ?
C15 C16 C17 C12 -4.1(7) . . . . ?
C6 C7 N1 Cu1 -4.4(8) . . . . ?
C9 C8 N1 Cu1 37(2) . . . . ?
C12 C11 N2 C10A 166.3(17) . . . . ?
C12 C11 N2 C10 -179.4(8) . . . . ?
C12 C11 N2 Cu1 -2.3(7) . . . . ?
C9 C10 N2 C11 -123.1(10) . . . . ?
C9 C10 N2 Cu1 59.6(15) . . . . ?
C2 C1 O1 Cu1 153.1(3) . . . . ?
C6 C1 O1 Cu1 -26.8(5) . . . . ?
C2 C1 O1 Dy1 -44.9(6) . . . . ?
C6 C1 O1 Dy1 135.2(4) . . . . ?
C12 C17 O2 Cu1 -6.8(6) . . . . ?
C16 C17 O2 Cu1 172.6(3) . . . . ?
C12 C17 O2 Dy1 -162.7(3) . . . . ?
C16 C17 O2 Dy1 16.7(5) . . . . ?
C15 C16 O3 C18 8.8(7) . . . . ?
C17 C16 O3 C18 -171.9(4) . . . . ?
C15 C16 O3 Dy1 171.3(4) . . . . ?
C17 C16 O3 Dy1 -9.4(5) . . . . ?
O5 N3 O4 Dy1 176.2(5) . . . . ?
O6 N3 O4 Dy1 -3.0(4) . . . . ?
O5 N3 O6 Dy1 -176.0(4) . . . . ?
O4 N3 O6 Dy1 3.2(4) . . . . ?
O8 N4 O7 Dy1 178.7(4) . . . . ?
O9 N4 O7 Dy1 0.8(4) . . . . ?
O8 N4 O9 Dy1 -178.6(4) . . . . ?
O7 N4 O9 Dy1 -0.8(4) . . . . ?
O11 N5 O10 Dy1 171.5(4) . . . . ?
O12 N5 O10 Dy1 -5.3(4) . . . . ?
O10 N5 O12 Dy1 5.6(5) . . . . ?
O11 N5 O12 Dy1 -171.4(4) . . . . ?
Cu1 N1 C8A C9A 40(3) . . . . ?
N1 C8A C9A C10A -62(4) . . . . ?
C11 N2 C10A C9A 174(2) . . . . ?
Cu1 N2 C10A C9A -18(4) . . . . ?
C8A C9A C10A N2 50(4) . . . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.113

