# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_DA2888(Cu4Gd2)
_database_code_depnum_ccdc_archive 'CCDC 1841097'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '02 May 2018'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cu4 Gd2 N16 O30, 4(C2 H3 N)'
_chemical_formula_sum            'C38 H42 Cu4 Gd2 N20 O30'
_chemical_formula_weight         1827.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0010 '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 0.3500 1.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd 0.0800 3.9840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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                   11.4453(2)
_cell_length_b                   11.8205(2)
_cell_length_c                   12.1310(2)
_cell_angle_alpha                83.6970(10)
_cell_angle_beta                 76.1030(10)
_cell_angle_gamma                80.9220(10)
_cell_volume                     1568.77(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9999
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_F_000             894
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.165
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.68239
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_measurement_device_type  PILATUS2M
_diffrn_measurement_method       φ-scan
_diffrn_detector_area_resol_mean '172 \mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13764
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.554
_diffrn_reflns_theta_max         23.964
_diffrn_reflns_theta_full        23.964
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measured_fraction_theta_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.891


_reflns_number_total             4934
_reflns_number_gt                4797
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_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)+(0.0366P)²+3.0629P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4934
_refine_ls_number_parameters     449
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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
Gd1 Gd -0.10800(2) 0.66043(2) -0.11340(2) 0.02752(9) Uani 1 1 d . . . . .
Cu1 Cu 0.17420(4) 0.68737(4) -0.08191(4) 0.03020(13) Uani 1 1 d . . . . .
Cu2 Cu -0.06072(4) 0.73163(4) 0.12936(4) 0.03069(13) Uani 1 1 d . . . . .
O14 O -0.1107(4) 0.9689(3) 0.0920(3) 0.0620(10) Uani 1 1 d . . . . .
O7 O -0.1307(3) 0.4526(2) -0.1070(2) 0.0323(6) Uani 1 1 d . . . . .
O12 O -0.0995(4) 0.8743(3) -0.4091(3) 0.0654(11) Uani 1 1 d . . . . .
O11 O -0.0089(3) 0.7507(3) -0.3001(3) 0.0423(7) Uani 1 1 d . . . . .
O1 O -0.1291(2) 0.6130(2) 0.0815(2) 0.0279(6) Uani 1 1 d . . . . .
O9 O -0.1823(3) 0.3748(2) -0.2404(3) 0.0407(7) Uani 1 1 d . . . . .
O4 O -0.2672(3) 0.8113(3) -0.0114(3) 0.0401(7) Uani 1 1 d . . . . .
O2 O -0.0958(2) 0.4193(2) 0.1398(2) 0.0278(6) Uani 1 1 d . . . . .
O6 O -0.4601(3) 0.8087(3) 0.0071(4) 0.0576(9) Uani 1 1 d . . . . .
O15 O 0.0176(4) 1.0308(3) 0.1709(3) 0.0544(9) Uani 1 1 d . . . . .
O10 O -0.1988(3) 0.8083(3) -0.2438(3) 0.0502(8) Uani 1 1 d . . . . .
O8 O -0.1529(3) 0.5543(2) -0.2609(2) 0.0395(7) Uani 1 1 d . . . . .
O3 O 0.0073(2) 0.7678(2) -0.0334(2) 0.0298(6) Uani 1 1 d D . . . .
H5 H 0.010(5) 0.840(2) -0.061(4) 0.045 Uiso 1 1 d D U . . .
O13 O 0.0006(3) 0.8509(2) 0.1883(3) 0.0416(7) Uani 1 1 d . . . . .
O5 O -0.3293(3) 0.6646(2) -0.0614(3) 0.0385(7) Uani 1 1 d . . . . .
N5 N -0.0330(4) 0.9532(3) 0.1495(3) 0.0442(9) Uani 1 1 d . . . . .
N4 N 0.2391(4) 0.8023(3) -0.2555(3) 0.0463(9) Uani 1 1 d . . . . .
N3 N 0.2433(3) 0.7834(3) 0.0043(3) 0.0372(8) Uani 1 1 d . . . . .
N7 N -0.1567(3) 0.4573(3) -0.2045(3) 0.0325(7) Uani 1 1 d . . . . .
N2 N -0.1098(3) 0.6534(3) 0.2819(3) 0.0318(7) Uani 1 1 d . . . . .
N1 N -0.3199(3) 0.4248(3) 0.1261(3) 0.0331(7) Uani 1 1 d . . . . .
N8 N -0.1020(4) 0.8136(3) -0.3206(3) 0.0445(9) Uani 1 1 d . . . . .
N6 N -0.3555(3) 0.7637(3) -0.0204(3) 0.0413(9) Uani 1 1 d . . . . .
C8 C -0.1821(4) 0.4819(4) 0.3780(3) 0.0357(9) Uani 1 1 d . . . . .
H8 H -0.2121 0.4121 0.3749 0.043 Uiso 1 1 calc R U . . .
C1 C -0.4347(4) 0.4151(4) 0.1226(4) 0.0427(11) Uani 1 1 d . . . . .
H1A H -0.4494 0.3507 0.0899 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2847(5) 0.9036(5) 0.1534(5) 0.0590(14) Uani 1 1 d . . . . .
H13A H 0.2857 0.9838 0.1229 0.089 Uiso 1 1 calc R U . . .
H13B H 0.3635 0.8729 0.1709 0.089 Uiso 1 1 calc R U . . .
H13C H 0.2205 0.8994 0.2230 0.089 Uiso 1 1 calc R U . . .
C12 C 0.2618(4) 0.8361(4) 0.0693(4) 0.0415(10) Uani 1 1 d . . . . .
C14 C 0.2186(5) 0.8585(5) -0.3318(5) 0.0574(13) Uani 1 1 d . . . . .
C9 C -0.1670(4) 0.5132(4) 0.4796(4) 0.0413(10) Uani 1 1 d . . . . .
H9 H -0.1871 0.4656 0.5478 0.050 Uiso 1 1 calc R U . . .
C10 C -0.1216(5) 0.6158(4) 0.4804(4) 0.0457(11) Uani 1 1 d . . . . .
H10 H -0.1101 0.6386 0.5493 0.055 Uiso 1 1 calc R U . . .
C3 C -0.5100(4) 0.5888(4) 0.2130(5) 0.0494(12) Uani 1 1 d . . . . .
H3 H -0.5759 0.6444 0.2439 0.059 Uiso 1 1 calc R U . . .
C6 C -0.1653(4) 0.5249(3) 0.1648(3) 0.0284(8) Uani 1 1 d . . . . .
C4 C -0.3926(4) 0.6000(4) 0.2155(4) 0.0384(10) Uani 1 1 d . . . . .
H4 H -0.3762 0.6638 0.2477 0.046 Uiso 1 1 calc R U . . .
C5 C -0.2996(4) 0.5175(3) 0.1707(3) 0.0315(8) Uani 1 1 d . . . . .
C15 C 0.1899(9) 0.9331(9) -0.4279(7) 0.118(4) Uani 1 1 d . . . . .
H15A H 0.2350 0.9991 -0.4401 0.178 Uiso 1 1 calc R U . . .
H15B H 0.1025 0.9603 -0.4121 0.178 Uiso 1 1 calc R U . . .
H15C H 0.2129 0.8903 -0.4964 0.178 Uiso 1 1 calc R U . . .
C2 C -0.5302(4) 0.4947(5) 0.1645(5) 0.0547(13) Uani 1 1 d . . . . .
H2 H -0.6102 0.4859 0.1606 0.066 Uiso 1 1 calc R U . . .
C7 C -0.1525(3) 0.5550(3) 0.2801(3) 0.0287(8) Uani 1 1 d . . . . .
C11 C -0.0935(4) 0.6839(4) 0.3807(3) 0.0387(10) Uani 1 1 d . . . . .
H11 H -0.0622 0.7536 0.3814 0.046 Uiso 1 1 calc R U . . .
N9 N 0.3470(10) 0.1341(8) 0.6692(9) 0.150(4) Uani 1 1 d . . . . .
C17 C 0.3839(9) 0.0668(7) 0.7352(8) 0.098(3) Uani 1 1 d . . . . .
C16 C 0.4254(7) -0.0159(6) 0.8164(6) 0.0777(18) Uani 1 1 d . . . . .
H16A H 0.3747 -0.0779 0.8336 0.117 Uiso 1 1 calc R U . . .
H16B H 0.4203 0.0208 0.8863 0.117 Uiso 1 1 calc R U . . .
H16C H 0.5100 -0.0477 0.7853 0.117 Uiso 1 1 calc R U . . .
C19 C 0.4849(9) 0.3258(9) 0.4477(8) 0.105(3) Uani 1 1 d . . . . .
N10 N 0.6447(19) 0.2402(19) 0.5853(14) 0.150(8) Uani 0.5 1 d . . P A 2
C18 C 0.4190(12) 0.2576(14) 0.3888(13) 0.082(4) Uani 0.5 1 d . . P B 1
H18A H 0.3518 0.3083 0.3647 0.123 Uiso 0.5 1 calc R U P B 1
H18B H 0.3870 0.1951 0.4416 0.123 Uiso 0.5 1 calc R U P B 1
H18C H 0.4758 0.2254 0.3219 0.123 Uiso 0.5 1 calc R U P B 1
N11 N 0.5315(18) 0.3814(19) 0.4787(14) 0.123(7) Uani 0.5 1 d . . P B 1
C20 C 0.5782(18) 0.2804(18) 0.5292(13) 0.099(5) Uani 0.5 1 d . . 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
Gd1 O1 2.332(2) . ?
Gd1 O2 2.333(3) 2_565 ?
Gd1 O3 2.389(3) . ?
Gd1 O5 2.453(3) . ?
Gd1 O11 2.484(3) . ?
Gd1 O8 2.486(3) . ?
Gd1 O10 2.500(3) . ?
Gd1 O7 2.502(3) . ?
Gd1 O4 2.531(3) . ?
Gd1 N6 2.909(4) . ?
Gd1 N8 2.925(4) . ?
Gd1 N7 2.932(3) . ?
Cu1 O2 1.935(2) 2_565 ?
Cu1 N1 1.963(3) 2_565 ?
Cu1 O3 1.977(3) . ?
Cu1 N3 1.988(3) . ?
Cu1 N4 2.402(4) . ?
Cu2 O1 1.913(2) . ?
Cu2 O13 1.940(3) . ?
Cu2 O3 1.967(3) . ?
Cu2 N2 1.970(3) . ?
O14 N5 1.237(5) . ?
O7 N7 1.280(4) . ?
O12 N8 1.221(5) . ?
O11 N8 1.259(5) . ?
O1 C6 1.408(5) . ?
O9 N7 1.214(4) . ?
O4 N6 1.264(5) . ?
O2 C6 1.391(5) . ?
O2 Cu1 1.935(2) 2_565 ?
O2 Gd1 2.333(3) 2_565 ?
O6 N6 1.214(5) . ?
O15 N5 1.239(5) . ?
O10 N8 1.270(5) . ?
O8 N7 1.270(4) . ?
O3 H5 0.880(19) . ?
O13 N5 1.284(5) . ?
O5 N6 1.286(5) . ?
N4 C14 1.129(7) . ?
N3 C12 1.134(6) . ?
N2 C7 1.336(5) . ?
N2 C11 1.351(5) . ?
N1 C5 1.348(5) . ?
N1 C1 1.348(6) . ?
N1 Cu1 1.963(3) 2_565 ?
C8 C9 1.381(6) . ?
C8 C7 1.394(6) . ?
C8 H8 0.9500 . ?
C1 C2 1.361(7) . ?
C1 H1A 0.9500 . ?
C13 C12 1.455(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.453(9) . ?
C9 C10 1.394(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C3 C4 1.379(6) . ?
C3 C2 1.388(7) . ?
C3 H3 0.9500 . ?
C6 C7 1.525(5) . ?
C6 C5 1.538(6) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
N9 C17 1.170(12) . ?
C17 C16 1.421(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 N11 1.059(16) . ?
C19 C18 1.519(17) . ?
C19 C20 1.62(2) . ?
N10 C20 1.15(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 Gd1 O2 88.36(9) . 2_565 ?
O1 Gd1 O3 68.29(9) . . ?
O2 Gd1 O3 67.45(9) 2_565 . ?
O1 Gd1 O5 81.98(10) . . ?
O2 Gd1 O5 157.30(9) 2_565 . ?
O3 Gd1 O5 126.20(9) . . ?
O1 Gd1 O11 153.29(10) . . ?
O2 Gd1 O11 75.73(10) 2_565 . ?
O3 Gd1 O11 85.67(9) . . ?
O5 Gd1 O11 120.10(11) . . ?
O1 Gd1 O8 129.84(9) . . ?
O2 Gd1 O8 95.57(10) 2_565 . ?
O3 Gd1 O8 156.39(10) . . ?
O5 Gd1 O8 75.54(10) . . ?
O11 Gd1 O8 73.89(10) . . ?
O1 Gd1 O10 138.85(10) . . ?
O2 Gd1 O10 126.54(10) 2_565 . ?
O3 Gd1 O10 102.65(10) . . ?
O5 Gd1 O10 71.63(11) . . ?
O11 Gd1 O10 50.84(11) . . ?
O8 Gd1 O10 73.63(11) . . ?
O1 Gd1 O7 80.69(9) . . ?
O2 Gd1 O7 80.52(9) 2_565 . ?
O3 Gd1 O7 135.16(9) . . ?
O5 Gd1 O7 77.67(9) . . ?
O11 Gd1 O7 116.70(9) . . ?
O8 Gd1 O7 51.13(9) . . ?
O10 Gd1 O7 121.79(10) . . ?
O1 Gd1 O4 72.87(10) . . ?
O2 Gd1 O4 143.65(9) 2_565 . ?
O3 Gd1 O4 76.64(9) . . ?
O5 Gd1 O4 51.58(9) . . ?
O11 Gd1 O4 107.80(11) . . ?
O8 Gd1 O4 120.45(10) . . ?
O10 Gd1 O4 66.01(11) . . ?
O7 Gd1 O4 124.74(9) . . ?
O1 Gd1 N6 77.71(10) . . ?
O2 Gd1 N6 165.05(10) 2_565 . ?
O3 Gd1 N6 101.81(10) . . ?
O5 Gd1 N6 26.01(10) . . ?
O11 Gd1 N6 114.92(11) . . ?
O8 Gd1 N6 97.53(11) . . ?
O10 Gd1 N6 64.65(11) . . ?
O7 Gd1 N6 102.25(10) . . ?
O4 Gd1 N6 25.67(10) . . ?
O1 Gd1 N8 156.13(10) . . ?
O2 Gd1 N8 101.00(11) 2_565 . ?
O3 Gd1 N8 94.89(10) . . ?
O5 Gd1 N8 95.95(11) . . ?
O11 Gd1 N8 25.27(12) . . ?
O8 Gd1 N8 71.55(10) . . ?
O10 Gd1 N8 25.58(12) . . ?
O7 Gd1 N8 122.29(9) . . ?
O4 Gd1 N8 87.15(11) . . ?
N6 Gd1 N8 89.99(12) . . ?
O1 Gd1 N7 105.26(9) . . ?
O2 Gd1 N7 88.83(9) 2_565 . ?
O3 Gd1 N7 155.16(9) . . ?
O5 Gd1 N7 74.14(9) . . ?
O11 Gd1 N7 95.87(10) . . ?
O8 Gd1 N7 25.45(9) . . ?
O10 Gd1 N7 97.36(11) . . ?
O7 Gd1 N7 25.72(9) . . ?
O4 Gd1 N7 125.65(9) . . ?
N6 Gd1 N7 99.98(10) . . ?
N8 Gd1 N7 96.91(10) . . ?
O2 Cu1 N1 83.66(12) 2_565 2_565 ?
O2 Cu1 O3 84.18(11) 2_565 . ?
N1 Cu1 O3 166.31(12) 2_565 . ?
O2 Cu1 N3 169.88(13) 2_565 . ?
N1 Cu1 N3 97.60(14) 2_565 . ?
O3 Cu1 N3 93.28(13) . . ?
O2 Cu1 N4 98.98(12) 2_565 . ?
N1 Cu1 N4 89.33(14) 2_565 . ?
O3 Cu1 N4 98.77(13) . . ?
N3 Cu1 N4 91.08(14) . . ?
O2 Cu1 Gd1 41.23(8) 2_565 . ?
N1 Cu1 Gd1 124.89(9) 2_565 . ?
O3 Cu1 Gd1 43.22(7) . . ?
N3 Cu1 Gd1 136.34(11) . . ?
N4 Cu1 Gd1 98.25(10) . . ?
O1 Cu2 O13 175.94(12) . . ?
O1 Cu2 O3 86.15(11) . . ?
O13 Cu2 O3 97.73(12) . . ?
O1 Cu2 N2 83.86(12) . . ?
O13 Cu2 N2 92.58(13) . . ?
O3 Cu2 N2 164.68(12) . . ?
O1 Cu2 Gd1 42.89(7) . . ?
O13 Cu2 Gd1 140.52(9) . . ?
O3 Cu2 Gd1 44.95(7) . . ?
N2 Cu2 Gd1 126.71(9) . . ?
N7 O7 Gd1 96.2(2) . . ?
N8 O11 Gd1 97.3(2) . . ?
C6 O1 Cu2 116.3(2) . . ?
C6 O1 Gd1 140.2(2) . . ?
Cu2 O1 Gd1 103.16(10) . . ?
N6 O4 Gd1 94.1(2) . . ?
C6 O2 Cu1 115.6(2) . 2_565 ?
C6 O2 Gd1 137.5(2) . 2_565 ?
Cu1 O2 Gd1 105.63(11) 2_565 2_565 ?
N8 O10 Gd1 96.3(3) . . ?
N7 O8 Gd1 97.3(2) . . ?
Cu2 O3 Cu1 111.35(13) . . ?
Cu2 O3 Gd1 99.48(11) . . ?
Cu1 O3 Gd1 102.25(11) . . ?
Cu2 O3 H5 120(3) . . ?
Cu1 O3 H5 106(3) . . ?
Gd1 O3 H5 116(3) . . ?
N5 O13 Cu2 114.3(3) . . ?
N6 O5 Gd1 97.2(2) . . ?
O14 N5 O15 123.9(4) . . ?
O14 N5 O13 119.3(4) . . ?
O15 N5 O13 116.8(4) . . ?
C14 N4 Cu1 150.9(4) . . ?
C12 N3 Cu1 166.2(4) . . ?
O9 N7 O8 122.6(3) . . ?
O9 N7 O7 122.2(3) . . ?
O8 N7 O7 115.2(3) . . ?
O9 N7 Gd1 177.1(3) . . ?
O8 N7 Gd1 57.23(17) . . ?
O7 N7 Gd1 58.05(17) . . ?
C7 N2 C11 119.7(3) . . ?
C7 N2 Cu2 113.2(3) . . ?
C11 N2 Cu2 126.8(3) . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 Cu1 113.9(3) . 2_565 ?
C1 N1 Cu1 127.4(3) . 2_565 ?
O12 N8 O11 122.2(4) . . ?
O12 N8 O10 122.3(4) . . ?
O11 N8 O10 115.5(3) . . ?
O12 N8 Gd1 177.7(3) . . ?
O11 N8 Gd1 57.4(2) . . ?
O10 N8 Gd1 58.2(2) . . ?
O6 N6 O4 122.3(4) . . ?
O6 N6 O5 121.1(4) . . ?
O4 N6 O5 116.6(3) . . ?
O6 N6 Gd1 173.4(3) . . ?
O4 N6 Gd1 60.2(2) . . ?
O5 N6 Gd1 56.78(19) . . ?
C9 C8 C7 118.6(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N1 C1 C2 122.0(4) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C12 C13 179.6(6) . . ?
N4 C14 C15 178.4(8) . . ?
C8 C9 C10 119.0(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
O2 C6 O1 112.0(3) . . ?
O2 C6 C7 108.8(3) . . ?
O1 C6 C7 109.4(3) . . ?
O2 C6 C5 109.8(3) . . ?
O1 C6 C5 107.8(3) . . ?
C7 C6 C5 109.1(3) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.0(4) . . ?
N1 C5 C6 115.0(3) . . ?
C4 C5 C6 123.0(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N2 C7 C8 122.0(4) . . ?
N2 C7 C6 116.7(3) . . ?
C8 C7 C6 121.4(3) . . ?
N2 C11 C10 121.2(4) . . ?
N2 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N9 C17 C16 178.4(11) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N11 C19 C18 172.1(17) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N10 C20 C19 175(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O13 N5 O14 9.0(5) . . . . ?
Cu2 O13 N5 O15 -169.7(3) . . . . ?
Gd1 O8 N7 O9 176.6(3) . . . . ?
Gd1 O8 N7 O7 -3.8(3) . . . . ?
Gd1 O7 N7 O9 -176.6(3) . . . . ?
Gd1 O7 N7 O8 3.8(3) . . . . ?
Gd1 O11 N8 O12 -177.4(4) . . . . ?
Gd1 O11 N8 O10 1.6(4) . . . . ?
Gd1 O10 N8 O12 177.4(4) . . . . ?
Gd1 O10 N8 O11 -1.6(4) . . . . ?
Gd1 O4 N6 O6 -172.9(4) . . . . ?
Gd1 O4 N6 O5 6.6(4) . . . . ?
Gd1 O5 N6 O6 172.6(4) . . . . ?
Gd1 O5 N6 O4 -6.9(4) . . . . ?
C5 N1 C1 C2 -1.2(7) . . . . ?
Cu1 N1 C1 C2 174.4(4) 2_565 . . . ?
C7 C8 C9 C10 -0.6(7) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
Cu1 O2 C6 O1 -104.1(3) 2_565 . . . ?
Gd1 O2 C6 O1 60.7(4) 2_565 . . . ?
Cu1 O2 C6 C7 134.9(2) 2_565 . . . ?
Gd1 O2 C6 C7 -60.3(4) 2_565 . . . ?
Cu1 O2 C6 C5 15.5(4) 2_565 . . . ?
Gd1 O2 C6 C5 -179.6(2) 2_565 . . . ?
Cu2 O1 C6 O2 -114.3(3) . . . . ?
Gd1 O1 C6 O2 58.6(5) . . . . ?
Cu2 O1 C6 C7 6.3(4) . . . . ?
Gd1 O1 C6 C7 179.2(2) . . . . ?
Cu2 O1 C6 C5 124.8(3) . . . . ?
Gd1 O1 C6 C5 -62.3(4) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C1 N1 C5 C4 1.9(6) . . . . ?
Cu1 N1 C5 C4 -174.2(3) 2_565 . . . ?
C1 N1 C5 C6 -176.6(4) . . . . ?
Cu1 N1 C5 C6 7.3(4) 2_565 . . . ?
C3 C4 C5 N1 -1.1(7) . . . . ?
C3 C4 C5 C6 177.3(4) . . . . ?
O2 C6 C5 N1 -14.8(5) . . . . ?
O1 C6 C5 N1 107.4(4) . . . . ?
C7 C6 C5 N1 -133.9(4) . . . . ?
O2 C6 C5 C4 166.8(4) . . . . ?
O1 C6 C5 C4 -71.0(5) . . . . ?
C7 C6 C5 C4 47.6(5) . . . . ?
N1 C1 C2 C3 -0.3(8) . . . . ?
C4 C3 C2 C1 1.1(8) . . . . ?
C11 N2 C7 C8 0.5(6) . . . . ?
Cu2 N2 C7 C8 174.4(3) . . . . ?
C11 N2 C7 C6 -178.5(4) . . . . ?
Cu2 N2 C7 C6 -4.6(4) . . . . ?
C9 C8 C7 N2 0.2(6) . . . . ?
C9 C8 C7 C6 179.1(4) . . . . ?
O2 C6 C7 N2 121.7(4) . . . . ?
O1 C6 C7 N2 -0.9(5) . . . . ?
C5 C6 C7 N2 -118.6(4) . . . . ?
O2 C6 C7 C8 -57.3(5) . . . . ?
O1 C6 C7 C8 -179.9(4) . . . . ?
C5 C6 C7 C8 62.5(5) . . . . ?
C7 N2 C11 C10 -0.8(6) . . . . ?
Cu2 N2 C11 C10 -173.8(4) . . . . ?
C9 C10 C11 N2 0.3(7) . . . . ?

_refine_diff_density_max         1.024
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_da3077_sq(Cu4Tb2)
_database_code_depnum_ccdc_archive 'CCDC 1841099'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '2 May 2018'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cu4 N16 O30 Tb2, 2(C2 H3 N)'
_chemical_formula_sum            'C34 H36 Cu4 N18 O30 Tb2'
_chemical_formula_weight         1748.81

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                   11.4754(10)
_cell_length_b                   11.8979(11)
_cell_length_c                   12.1378(10)
_cell_angle_alpha                83.506(4)
_cell_angle_beta                 76.451(3)
_cell_angle_gamma                81.305(4)
_cell_volume                     1587.4(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8256
_cell_measurement_theta_min      2.842
_cell_measurement_theta_max      26.874

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.607
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27472
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.684
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995


_reflns_number_total             6455
_reflns_number_gt                5851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (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)+(0.0316P)²+38.0905P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6455
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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
Tb1 Tb -0.10692(4) 0.65932(3) 0.38603(3) 0.00835(12) Uani 1 1 d . . . . .
Cu1 Cu 0.17451(9) 0.68631(8) 0.41704(9) 0.0124(2) Uani 1 1 d . . . . .
Cu2 Cu 0.05779(9) 0.26917(8) 0.37307(8) 0.0123(2) Uani 1 1 d . . . . .
O1 O 0.0941(5) 0.5807(5) 0.3621(5) 0.0110(12) Uani 1 1 d . . . . .
O2 O 0.1259(5) 0.3874(5) 0.4213(5) 0.0125(12) Uani 1 1 d . . . . .
O3 O 0.0094(5) 0.7660(5) 0.4650(5) 0.0117(12) Uani 1 1 d D . . . .
H5 H 0.011(9) 0.840(3) 0.443(8) 0.018 Uiso 1 1 d D U . . .
O4 O -0.0074(7) 0.7491(6) 0.2009(6) 0.0284(16) Uani 1 1 d . . . . .
O5 O -0.0982(9) 0.8735(7) 0.0924(7) 0.048(2) Uani 1 1 d . . . . .
O6 O -0.1973(7) 0.8082(6) 0.2553(7) 0.0363(18) Uani 1 1 d . . . . .
O7 O -0.2639(6) 0.8078(5) 0.4880(6) 0.0229(14) Uani 1 1 d . . . . .
O8 O -0.3256(6) 0.6640(5) 0.4359(6) 0.0224(14) Uani 1 1 d . . . . .
O9 O -0.4557(7) 0.8053(7) 0.5038(8) 0.046(2) Uani 1 1 d . . . . .
O10 O -0.1535(6) 0.5552(5) 0.2395(5) 0.0218(14) Uani 1 1 d . . . . .
O11 O -0.1312(6) 0.4525(5) 0.3933(5) 0.0173(13) Uani 1 1 d . . . . .
O12 O -0.1838(6) 0.3775(5) 0.2589(6) 0.0213(14) Uani 1 1 d . . . . .
O13 O -0.0037(6) 0.1490(5) 0.3142(5) 0.0190(14) Uani 1 1 d . . . . .
O14 O 0.1113(7) 0.0336(6) 0.4087(7) 0.0367(19) Uani 1 1 d . . . . .
O15 O -0.0157(7) -0.0305(6) 0.3296(6) 0.0292(16) Uani 1 1 d . . . . .
N1 N 0.3188(6) 0.5739(6) 0.3747(6) 0.0146(15) Uani 1 1 d . . . . .
N2 N 0.1083(6) 0.3451(6) 0.2209(6) 0.0123(14) Uani 1 1 d . . . . .
N3 N -0.1001(9) 0.8128(7) 0.1800(7) 0.028(2) Uani 1 1 d . . . . .
N4 N -0.3517(7) 0.7609(7) 0.4771(7) 0.0207(17) Uani 1 1 d . . . . .
N5 N -0.1573(6) 0.4593(6) 0.2954(6) 0.0139(15) Uani 1 1 d . . . . .
N6 N 0.0334(7) 0.0479(7) 0.3517(7) 0.0220(17) Uani 1 1 d . . . . .
N7 N 0.2447(7) 0.7823(6) 0.5030(7) 0.0177(16) Uani 1 1 d . . . . .
C1 C 0.4330(8) 0.5846(9) 0.3777(9) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.4482 0.6490 0.4094 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5286(9) 0.5044(10) 0.3359(10) 0.033(3) Uani 1 1 d . . . . .
H2 H 0.6086 0.5134 0.3390 0.039 Uiso 1 1 calc R U . . .
C3 C 0.5069(8) 0.4107(9) 0.2894(10) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.5717 0.3552 0.2592 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3895(8) 0.3992(8) 0.2877(8) 0.0197(19) Uani 1 1 d . . . . .
H4 H 0.3726 0.3351 0.2568 0.024 Uiso 1 1 calc R U . . .
C5 C 0.2962(8) 0.4815(7) 0.3315(7) 0.0127(17) Uani 1 1 d . . . . .
C6 C 0.1627(7) 0.4740(7) 0.3384(7) 0.0095(16) Uani 1 1 d . . . . .
C7 C 0.1497(8) 0.4447(7) 0.2221(7) 0.0135(17) Uani 1 1 d . . . . .
C8 C 0.1795(9) 0.5167(8) 0.1227(7) 0.0178(19) Uani 1 1 d . . . . .
H8 H 0.2085 0.5868 0.1253 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1664(9) 0.4849(9) 0.0226(7) 0.023(2) Uani 1 1 d . . . . .
H9 H 0.1875 0.5321 -0.0457 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1212(9) 0.3812(8) 0.0208(8) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.1106 0.3579 -0.0482 0.030 Uiso 1 1 calc R U . . .
C11 C 0.0927(9) 0.3143(8) 0.1220(8) 0.0198(19) Uani 1 1 d . . . . .
H11 H 0.0614 0.2449 0.1219 0.024 Uiso 1 1 calc R U . . .
C12 C 0.2640(8) 0.8366(8) 0.5631(9) 0.025(2) Uani 1 1 d . . . . .
C13 C 0.2904(12) 0.9073(11) 0.6454(13) 0.055(4) Uani 1 1 d . . . . .
H13A H 0.2498 0.8821 0.7227 0.082 Uiso 1 1 calc R U . . .
H13B H 0.2608 0.9875 0.6281 0.082 Uiso 1 1 calc R U . . .
H13C H 0.3778 0.8988 0.6397 0.082 Uiso 1 1 calc R U . . .
N8 N 0.2390(8) 0.7982(8) 0.2434(7) 0.0278(19) Uani 1 1 d . . . . .
C14 C 0.2211(13) 0.8553(11) 0.1672(11) 0.047(3) Uani 1 1 d . . . . .
C15 C 0.196(2) 0.925(2) 0.0634(18) 0.119(10) Uani 1 1 d . . . . .
H15A H 0.1141 0.9201 0.0566 0.178 Uiso 1 1 calc R U . . .
H15B H 0.2543 0.8972 -0.0039 0.178 Uiso 1 1 calc R U . . .
H15C H 0.2047 1.0052 0.0692 0.178 Uiso 1 1 calc R U . . .
N9 N -0.361(3) 0.875(2) 0.839(2) 0.190(13) Uani 1 1 d . . . . .
C16 C -0.389(2) 0.9361(18) 0.7698(19) 0.098(7) Uani 1 1 d . . . . .
C17 C -0.4242(18) 1.0134(16) 0.6893(18) 0.087(6) Uani 1 1 d . . . . .
H17A H -0.5033 1.0548 0.7214 0.130 Uiso 1 1 calc R U . . .
H17B H -0.4301 0.9738 0.6246 0.130 Uiso 1 1 calc R U . . .
H17C H -0.3649 1.0674 0.6637 0.130 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.308(5) 2_566 ?
Tb1 O1 2.319(6) . ?
Tb1 O3 2.387(6) . ?
Tb1 O8 2.433(7) . ?
Tb1 O4 2.473(7) . ?
Tb1 O10 2.476(6) . ?
Tb1 O11 2.507(6) . ?
Tb1 O6 2.512(7) . ?
Tb1 O7 2.527(6) . ?
Tb1 N4 2.897(7) . ?
Tb1 N3 2.918(8) . ?
Tb1 N5 2.918(7) . ?
Cu1 O1 1.924(5) . ?
Cu1 N1 1.970(7) . ?
Cu1 O3 1.974(6) . ?
Cu1 N7 1.996(7) . ?
Cu1 N8 2.386(8) . ?
Cu2 O2 1.914(6) . ?
Cu2 O13 1.955(6) . ?
Cu2 O3 1.958(6) 2_566 ?
Cu2 N2 1.960(7) . ?
Cu2 Tb1 3.3275(10) 2_566 ?
O1 C6 1.410(9) . ?
O2 C6 1.397(10) . ?
O2 Tb1 2.308(5) 2_566 ?
O3 Cu2 1.958(6) 2_566 ?
O3 H5 0.89(2) . ?
O4 N3 1.270(11) . ?
O5 N3 1.213(11) . ?
O6 N3 1.269(12) . ?
O7 N4 1.262(10) . ?
O8 N4 1.275(10) . ?
O9 N4 1.215(11) . ?
O10 N5 1.261(9) . ?
O11 N5 1.284(9) . ?
O12 N5 1.219(9) . ?
O13 N6 1.284(10) . ?
O14 N6 1.234(10) . ?
O15 N6 1.243(10) . ?
N1 C1 1.345(12) . ?
N1 C5 1.354(11) . ?
N2 C7 1.344(11) . ?
N2 C11 1.352(11) . ?
N7 C12 1.106(12) . ?
C1 C2 1.380(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.530(11) . ?
C6 C7 1.536(11) . ?
C7 C8 1.403(12) . ?
C8 C9 1.360(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(13) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.485(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N8 C14 1.124(15) . ?
C14 C15 1.49(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N9 C16 1.12(3) . ?
C16 C17 1.36(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 Tb1 O1 87.6(2) 2_566 . ?
O2 Tb1 O3 68.1(2) 2_566 . ?
O1 Tb1 O3 67.13(19) . . ?
O2 Tb1 O8 82.7(2) 2_566 . ?
O1 Tb1 O8 157.5(2) . . ?
O3 Tb1 O8 126.4(2) . . ?
O2 Tb1 O4 152.5(2) 2_566 . ?
O1 Tb1 O4 75.8(2) . . ?
O3 Tb1 O4 85.1(2) . . ?
O8 Tb1 O4 120.1(2) . . ?
O2 Tb1 O10 130.2(2) 2_566 . ?
O1 Tb1 O10 96.1(2) . . ?
O3 Tb1 O10 156.3(2) . . ?
O8 Tb1 O10 75.2(2) . . ?
O4 Tb1 O10 74.2(2) . . ?
O2 Tb1 O11 80.80(19) 2_566 . ?
O1 Tb1 O11 80.6(2) . . ?
O3 Tb1 O11 135.22(18) . . ?
O8 Tb1 O11 77.8(2) . . ?
O4 Tb1 O11 116.9(2) . . ?
O10 Tb1 O11 51.33(19) . . ?
O2 Tb1 O6 138.7(2) 2_566 . ?
O1 Tb1 O6 127.0(2) . . ?
O3 Tb1 O6 102.2(2) . . ?
O8 Tb1 O6 71.3(2) . . ?
O4 Tb1 O6 51.2(2) . . ?
O10 Tb1 O6 73.8(2) . . ?
O11 Tb1 O6 122.2(2) . . ?
O2 Tb1 O7 72.7(2) 2_566 . ?
O1 Tb1 O7 143.24(19) . . ?
O3 Tb1 O7 76.7(2) . . ?
O8 Tb1 O7 51.5(2) . . ?
O4 Tb1 O7 108.3(2) . . ?
O10 Tb1 O7 120.4(2) . . ?
O11 Tb1 O7 124.4(2) . . ?
O6 Tb1 O7 66.1(2) . . ?
O2 Tb1 N4 78.1(2) 2_566 . ?
O1 Tb1 N4 164.7(2) . . ?
O3 Tb1 N4 102.0(2) . . ?
O8 Tb1 N4 25.8(2) . . ?
O4 Tb1 N4 115.2(2) . . ?
O10 Tb1 N4 97.2(2) . . ?
O11 Tb1 N4 102.1(2) . . ?
O6 Tb1 N4 64.5(2) . . ?
O7 Tb1 N4 25.8(2) . . ?
O2 Tb1 N3 155.7(2) 2_566 . ?
O1 Tb1 N3 101.3(2) . . ?
O3 Tb1 N3 94.3(2) . . ?
O8 Tb1 N3 95.7(2) . . ?
O4 Tb1 N3 25.6(2) . . ?
O10 Tb1 N3 71.9(2) . . ?
O11 Tb1 N3 122.8(2) . . ?
O6 Tb1 N3 25.7(3) . . ?
O7 Tb1 N3 87.3(2) . . ?
N4 Tb1 N3 89.9(3) . . ?
O2 Tb1 N5 105.67(19) 2_566 . ?
O1 Tb1 N5 89.14(19) . . ?
O3 Tb1 N5 155.30(19) . . ?
O8 Tb1 N5 74.1(2) . . ?
O4 Tb1 N5 96.0(2) . . ?
O10 Tb1 N5 25.4(2) . . ?
O11 Tb1 N5 25.98(18) . . ?
O6 Tb1 N5 97.6(2) . . ?
O7 Tb1 N5 125.5(2) . . ?
N4 Tb1 N5 99.8(2) . . ?
N3 Tb1 N5 97.2(2) . . ?
O1 Cu1 N1 84.0(3) . . ?
O1 Cu1 O3 83.8(2) . . ?
N1 Cu1 O3 166.1(3) . . ?
O1 Cu1 N7 169.2(3) . . ?
N1 Cu1 N7 97.6(3) . . ?
O3 Cu1 N7 93.1(3) . . ?
O1 Cu1 N8 99.3(3) . . ?
N1 Cu1 N8 89.4(3) . . ?
O3 Cu1 N8 99.1(3) . . ?
N7 Cu1 N8 91.5(3) . . ?
O1 Cu1 Tb1 40.83(17) . . ?
N1 Cu1 Tb1 124.9(2) . . ?
O3 Cu1 Tb1 43.28(16) . . ?
N7 Cu1 Tb1 136.2(2) . . ?
N8 Cu1 Tb1 98.2(2) . . ?
O2 Cu2 O13 176.2(3) . . ?
O2 Cu2 O3 85.6(2) . 2_566 ?
O13 Cu2 O3 98.0(2) . 2_566 ?
O2 Cu2 N2 84.2(3) . . ?
O13 Cu2 N2 92.5(3) . . ?
O3 Cu2 N2 165.0(3) 2_566 . ?
O2 Cu2 Tb1 42.39(16) . 2_566 ?
O13 Cu2 Tb1 140.72(18) . 2_566 ?
O3 Cu2 Tb1 45.04(17) 2_566 2_566 ?
N2 Cu2 Tb1 126.50(19) . 2_566 ?
C6 O1 Cu1 115.4(5) . . ?
C6 O1 Tb1 137.1(5) . . ?
Cu1 O1 Tb1 106.3(2) . . ?
C6 O2 Cu2 116.3(5) . . ?
C6 O2 Tb1 140.0(5) . 2_566 ?
Cu2 O2 Tb1 103.6(2) . 2_566 ?
Cu2 O3 Cu1 111.6(3) 2_566 . ?
Cu2 O3 Tb1 99.5(2) 2_566 . ?
Cu1 O3 Tb1 102.2(2) . . ?
Cu2 O3 H5 115(6) 2_566 . ?
Cu1 O3 H5 108(6) . . ?
Tb1 O3 H5 119(6) . . ?
N3 O4 Tb1 97.2(6) . . ?
N3 O6 Tb1 95.3(5) . . ?
N4 O7 Tb1 93.8(5) . . ?
N4 O8 Tb1 97.9(5) . . ?
N5 O10 Tb1 97.3(5) . . ?
N5 O11 Tb1 95.2(4) . . ?
N6 O13 Cu2 113.7(5) . . ?
C1 N1 C5 119.5(8) . . ?
C1 N1 Cu1 126.9(6) . . ?
C5 N1 Cu1 113.4(6) . . ?
C7 N2 C11 119.4(7) . . ?
C7 N2 Cu2 113.2(5) . . ?
C11 N2 Cu2 127.0(6) . . ?
O5 N3 O6 121.0(9) . . ?
O5 N3 O4 122.7(10) . . ?
O6 N3 O4 116.3(8) . . ?
O5 N3 Tb1 177.7(7) . . ?
O6 N3 Tb1 59.0(5) . . ?
O4 N3 Tb1 57.2(5) . . ?
O9 N4 O7 122.2(8) . . ?
O9 N4 O8 121.4(8) . . ?
O7 N4 O8 116.4(7) . . ?
O9 N4 Tb1 173.3(7) . . ?
O7 N4 Tb1 60.5(4) . . ?
O8 N4 Tb1 56.3(4) . . ?
O12 N5 O10 122.2(7) . . ?
O12 N5 O11 121.7(7) . . ?
O10 N5 O11 116.1(7) . . ?
O12 N5 Tb1 177.1(6) . . ?
O10 N5 Tb1 57.3(4) . . ?
O11 N5 Tb1 58.8(4) . . ?
O14 N6 O15 124.0(8) . . ?
O14 N6 O13 119.8(7) . . ?
O15 N6 O13 116.2(8) . . ?
C12 N7 Cu1 167.6(8) . . ?
N1 C1 C2 121.6(9) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.4(9) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.9(9) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 120.9(8) . . ?
N1 C5 C6 115.4(7) . . ?
C4 C5 C6 123.7(7) . . ?
O2 C6 O1 112.3(6) . . ?
O2 C6 C5 108.5(6) . . ?
O1 C6 C5 109.6(6) . . ?
O2 C6 C7 109.7(6) . . ?
O1 C6 C7 108.4(6) . . ?
C5 C6 C7 108.3(7) . . ?
N2 C7 C8 121.6(7) . . ?
N2 C7 C6 116.0(7) . . ?
C8 C7 C6 122.4(7) . . ?
C9 C8 C7 119.2(8) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.6(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 118.4(8) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 121.8(8) . . ?
N2 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N7 C12 C13 178.8(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 N8 Cu1 152.3(10) . . ?
N8 C14 C15 176.9(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N9 C16 C17 178(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Tb1 O6 N3 O5 177.3(8) . . . . ?
Tb1 O6 N3 O4 -1.4(8) . . . . ?
Tb1 O4 N3 O5 -177.3(8) . . . . ?
Tb1 O4 N3 O6 1.4(8) . . . . ?
Tb1 O7 N4 O9 -172.8(9) . . . . ?
Tb1 O7 N4 O8 6.9(8) . . . . ?
Tb1 O8 N4 O9 172.5(8) . . . . ?
Tb1 O8 N4 O7 -7.3(8) . . . . ?
Tb1 O10 N5 O12 176.6(7) . . . . ?
Tb1 O10 N5 O11 -3.6(7) . . . . ?
Tb1 O11 N5 O12 -176.6(7) . . . . ?
Tb1 O11 N5 O10 3.6(7) . . . . ?
Cu2 O13 N6 O14 -7.7(11) . . . . ?
Cu2 O13 N6 O15 170.4(6) . . . . ?
C5 N1 C1 C2 1.1(15) . . . . ?
Cu1 N1 C1 C2 -173.9(8) . . . . ?
N1 C1 C2 C3 0.2(17) . . . . ?
C1 C2 C3 C4 -1.0(17) . . . . ?
C2 C3 C4 C5 0.5(16) . . . . ?
C1 N1 C5 C4 -1.6(13) . . . . ?
Cu1 N1 C5 C4 174.0(7) . . . . ?
C1 N1 C5 C6 176.6(8) . . . . ?
Cu1 N1 C5 C6 -7.8(9) . . . . ?
C3 C4 C5 N1 0.8(14) . . . . ?
C3 C4 C5 C6 -177.2(9) . . . . ?
Cu2 O2 C6 O1 114.9(6) . . . . ?
Tb1 O2 C6 O1 -59.6(10) 2_566 . . . ?
Cu2 O2 C6 C5 -123.8(5) . . . . ?
Tb1 O2 C6 C5 61.7(9) 2_566 . . . ?
Cu2 O2 C6 C7 -5.7(8) . . . . ?
Tb1 O2 C6 C7 179.8(5) 2_566 . . . ?
Cu1 O1 C6 O2 105.0(6) . . . . ?
Tb1 O1 C6 O2 -60.6(9) . . . . ?
Cu1 O1 C6 C5 -15.6(8) . . . . ?
Tb1 O1 C6 C5 178.8(5) . . . . ?
Cu1 O1 C6 C7 -133.6(5) . . . . ?
Tb1 O1 C6 C7 60.8(9) . . . . ?
N1 C5 C6 O2 -107.8(8) . . . . ?
C4 C5 C6 O2 70.3(10) . . . . ?
N1 C5 C6 O1 15.1(10) . . . . ?
C4 C5 C6 O1 -166.8(8) . . . . ?
N1 C5 C6 C7 133.2(7) . . . . ?
C4 C5 C6 C7 -48.7(11) . . . . ?
C11 N2 C7 C8 -1.2(13) . . . . ?
Cu2 N2 C7 C8 -174.0(7) . . . . ?
C11 N2 C7 C6 179.0(7) . . . . ?
Cu2 N2 C7 C6 6.2(9) . . . . ?
O2 C6 C7 N2 -0.6(10) . . . . ?
O1 C6 C7 N2 -123.5(8) . . . . ?
C5 C6 C7 N2 117.7(8) . . . . ?
O2 C6 C7 C8 179.6(8) . . . . ?
O1 C6 C7 C8 56.7(10) . . . . ?
C5 C6 C7 C8 -62.1(10) . . . . ?
N2 C7 C8 C9 -0.2(14) . . . . ?
C6 C7 C8 C9 179.6(8) . . . . ?
C7 C8 C9 C10 1.1(15) . . . . ?
C8 C9 C10 C11 -0.7(15) . . . . ?
C7 N2 C11 C10 1.7(14) . . . . ?
Cu2 N2 C11 C10 173.3(7) . . . . ?
C9 C10 C11 N2 -0.7(15) . . . . ?

_refine_diff_density_max         2.012
_refine_diff_density_min         -2.653
_refine_diff_density_rms         0.229





#=============================================================================#
#    Luis Cunha-Silva @ LAQV - REQUIMTE & DQB FCUP  *  02/05/2018  *   END    #
#=============================================================================#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cudy_sq(Cu4Dy2)
_database_code_depnum_ccdc_archive 'CCDC 1841098'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;

# ========================================================================= #

_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_shelx_SHELXL_version_number     2014/7
_audit_creation_date             '2 May 2018'

# ========================================================================= #


_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Cu4 Dy2 N16 O30, 2(C2 H3 N)'
_chemical_formula_sum            'C34 H36 Cu4 Dy2 N18 O30'
_chemical_formula_weight         1755.97

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'
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'
H H 0.0000 0.0000 '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                   11.428(3)
_cell_length_b                   11.885(4)
_cell_length_c                   12.111(4)
_cell_angle_alpha                83.608(11)
_cell_angle_beta                 76.354(13)
_cell_angle_gamma                81.327(11)
_cell_volume                     1575.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8565
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      25.74

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_F_000             854
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.762
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_process_details   
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;


_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12642
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.700
_diffrn_reflns_theta_max         25.740
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_point_group_measured_fraction_full 0.934


_reflns_number_total             5629
_reflns_number_gt                4978
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (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)+(0.0524P)²+14.1009P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5629
_refine_ls_number_parameters     403
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_restrained_S_all      0.727
_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
Dy1 Dy 0.39380(2) 0.65877(2) 0.38663(2) 0.01149(7) Uani 1 1 d . . . . .
Cu1 Cu 0.67472(4) 0.68654(4) 0.41663(4) 0.01275(12) Uani 1 1 d . . . . .
Cu2 Cu 0.55856(5) 0.26888(4) 0.37302(4) 0.01253(12) Uani 1 1 d . . . . .
O1 O 0.5949(3) 0.5800(2) 0.3611(2) 0.0113(6) Uani 1 1 d . . . . .
O2 O 0.6264(3) 0.3877(2) 0.4206(2) 0.0120(6) Uani 1 1 d . . . . .
O3 O 0.5084(3) 0.7663(2) 0.4646(2) 0.0126(6) Uani 1 1 d D . . . .
H5 H 0.509(5) 0.836(2) 0.433(4) 0.019 Uiso 1 1 d D U . . .
O4 O 0.3700(3) 0.4546(3) 0.3945(2) 0.0162(6) Uani 1 1 d . . . . .
O5 O 0.3176(3) 0.3772(3) 0.2602(3) 0.0204(7) Uani 1 1 d . . . . .
O6 O 0.3492(3) 0.5555(3) 0.2392(3) 0.0207(7) Uani 1 1 d . . . . .
O7 O 0.1750(3) 0.6622(3) 0.4357(3) 0.0210(7) Uani 1 1 d . . . . .
O8 O 0.0439(3) 0.8055(3) 0.5046(4) 0.0372(10) Uani 1 1 d . . . . .
O9 O 0.2376(3) 0.8076(3) 0.4885(3) 0.0217(7) Uani 1 1 d . . . . .
O10 O 0.3040(3) 0.8060(3) 0.2575(3) 0.0311(9) Uani 1 1 d . . . . .
O11 O 0.4042(4) 0.8717(4) 0.0921(3) 0.0438(11) Uani 1 1 d . . . . .
O12 O 0.4946(3) 0.7484(3) 0.2030(3) 0.0238(8) Uani 1 1 d . . . . .
O13 O 0.4975(3) 0.1495(3) 0.3139(3) 0.0196(7) Uani 1 1 d . . . . .
O14 O 0.6115(3) 0.0326(3) 0.4093(3) 0.0338(9) Uani 1 1 d . . . . .
O15 O 0.4850(3) -0.0308(3) 0.3297(3) 0.0285(8) Uani 1 1 d . . . . .
N1 N 0.8192(3) 0.5736(3) 0.3739(3) 0.0156(8) Uani 1 1 d . . . . .
N2 N 0.6078(3) 0.3455(3) 0.2213(3) 0.0145(8) Uani 1 1 d . . . . .
N3 N 0.3443(3) 0.4590(3) 0.2959(3) 0.0138(8) Uani 1 1 d . . . . .
N4 N 0.1486(4) 0.7607(4) 0.4782(4) 0.0233(9) Uani 1 1 d . . . . .
N5 N 0.4008(4) 0.8113(3) 0.1807(3) 0.0250(9) Uani 1 1 d . . . . .
N6 N 0.5329(4) 0.0471(3) 0.3516(3) 0.0205(9) Uani 1 1 d . . . . .
N7 N 0.7452(3) 0.7826(3) 0.5013(3) 0.0194(8) Uani 1 1 d . . . . .
C1 C 0.9338(4) 0.5839(4) 0.3780(5) 0.0261(11) Uani 1 1 d . . . . .
H1 H 0.9488 0.6481 0.4104 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0294(4) 0.5041(5) 0.3367(5) 0.0347(13) Uani 1 1 d . . . . .
H2 H 1.1096 0.5131 0.3400 0.042 Uiso 1 1 calc R U . . .
C3 C 1.0076(4) 0.4103(5) 0.2903(5) 0.0317(13) Uani 1 1 d . . . . .
H3 H 1.0728 0.3544 0.2609 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8898(4) 0.3986(4) 0.2871(4) 0.0221(10) Uani 1 1 d . . . . .
H4 H 0.8726 0.3350 0.2553 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7975(4) 0.4822(4) 0.3314(3) 0.0126(9) Uani 1 1 d . . . . .
C6 C 0.6634(4) 0.4745(4) 0.3375(3) 0.0112(8) Uani 1 1 d . . . . .
C7 C 0.6499(4) 0.4444(4) 0.2208(3) 0.0125(9) Uani 1 1 d . . . . .
C8 C 0.6793(4) 0.5161(4) 0.1235(4) 0.0174(9) Uani 1 1 d . . . . .
H8 H 0.7086 0.5861 0.1266 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6652(5) 0.4844(4) 0.0211(4) 0.0223(10) Uani 1 1 d . . . . .
H9 H 0.6849 0.5321 -0.0472 0.027 Uiso 1 1 calc R U . . .
C10 C 0.6220(5) 0.3818(4) 0.0204(4) 0.0235(11) Uani 1 1 d . . . . .
H10 H 0.6118 0.3582 -0.0488 0.028 Uiso 1 1 calc R U . . .
C11 C 0.5938(4) 0.3143(4) 0.1204(4) 0.0196(10) Uani 1 1 d . . . . .
H11 H 0.5639 0.2441 0.1193 0.024 Uiso 1 1 calc R U . . .
C12 C 0.7652(5) 0.8368(5) 0.5638(5) 0.0285(12) Uani 1 1 d . . . . .
C13 C 0.7892(6) 0.9073(6) 0.6461(7) 0.0523(19) Uani 1 1 d . . . . .
H13A H 0.7178 0.9171 0.7093 0.078 Uiso 1 1 calc R U . . .
H13B H 0.8065 0.9822 0.6084 0.078 Uiso 1 1 calc R U . . .
H13C H 0.8592 0.8697 0.6757 0.078 Uiso 1 1 calc R U . . .
N8 N 0.7387(4) 0.7984(4) 0.2438(4) 0.0280(10) Uani 1 1 d . . . . .
C14 C 0.7201(6) 0.8551(6) 0.1685(6) 0.0508(17) Uani 1 1 d . . . . .
C15 C 0.6921(10) 0.9299(11) 0.0680(9) 0.119(5) Uani 1 1 d . . . . .
H15A H 0.6041 0.9426 0.0746 0.179 Uiso 1 1 calc R U . . .
H15B H 0.7316 0.8928 -0.0021 0.179 Uiso 1 1 calc R U . . .
H15C H 0.7222 1.0033 0.0655 0.179 Uiso 1 1 calc R U . . .
N9 N 0.8486(13) 1.1298(10) 0.1670(10) 0.145(5) Uani 1 1 d . . . . .
C16 C 0.9234(8) 0.9867(8) 0.3157(8) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.9350 1.0276 0.3774 0.113 Uiso 1 1 calc R U . . .
H16B H 1.0003 0.9424 0.2813 0.113 Uiso 1 1 calc R U . . .
H16C H 0.8621 0.9351 0.3463 0.113 Uiso 1 1 calc R U . . .
C17 C 0.8845(10) 1.0649(8) 0.2333(9) 0.079(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
Dy1 O2 2.304(3) 2_666 ?
Dy1 O1 2.310(3) . ?
Dy1 O3 2.365(3) . ?
Dy1 O7 2.425(3) . ?
Dy1 O12 2.458(3) . ?
Dy1 O6 2.462(3) . ?
Dy1 O4 2.471(3) . ?
Dy1 O10 2.484(3) . ?
Dy1 O9 2.516(3) . ?
Dy1 N4 2.891(4) . ?
Dy1 N3 2.906(4) . ?
Dy1 N5 2.908(4) . ?
Cu1 O1 1.927(3) . ?
Cu1 N1 1.970(4) . ?
Cu1 O3 1.977(3) . ?
Cu1 N7 1.982(4) . ?
Cu1 N8 2.373(4) . ?
Cu2 O2 1.910(3) . ?
Cu2 O13 1.942(3) . ?
Cu2 N2 1.954(4) . ?
Cu2 O3 1.957(3) 2_666 ?
Cu2 Dy1 3.3098(11) 2_666 ?
O1 C6 1.394(5) . ?
O2 C6 1.399(5) . ?
O2 Dy1 2.304(3) 2_666 ?
O3 Cu2 1.957(3) 2_666 ?
O3 H5 0.88(2) . ?
O4 N3 1.289(5) . ?
O5 N3 1.212(5) . ?
O6 N3 1.272(5) . ?
O7 N4 1.297(5) . ?
O8 N4 1.218(5) . ?
O9 N4 1.267(5) . ?
O10 N5 1.271(6) . ?
O11 N5 1.218(5) . ?
O12 N5 1.277(5) . ?
O13 N6 1.292(5) . ?
O14 N6 1.245(5) . ?
O15 N6 1.225(5) . ?
N1 C5 1.332(6) . ?
N1 C1 1.346(6) . ?
N2 C7 1.334(6) . ?
N2 C11 1.367(6) . ?
N7 C12 1.129(7) . ?
C1 C2 1.371(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.532(6) . ?
C6 C7 1.543(6) . ?
C7 C8 1.381(6) . ?
C8 C9 1.386(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.469(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N8 C14 1.116(8) . ?
C14 C15 1.494(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N9 C17 1.154(13) . ?
C16 C17 1.390(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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 Dy1 O1 88.24(10) 2_666 . ?
O2 Dy1 O3 68.62(10) 2_666 . ?
O1 Dy1 O3 67.93(10) . . ?
O2 Dy1 O7 82.67(11) 2_666 . ?
O1 Dy1 O7 157.12(11) . . ?
O3 Dy1 O7 126.60(11) . . ?
O2 Dy1 O12 152.23(12) 2_666 . ?
O1 Dy1 O12 75.19(10) . . ?
O3 Dy1 O12 84.40(11) . . ?
O7 Dy1 O12 120.44(11) . . ?
O2 Dy1 O6 130.47(10) 2_666 . ?
O1 Dy1 O6 95.31(11) . . ?
O3 Dy1 O6 155.78(11) . . ?
O7 Dy1 O6 75.28(12) . . ?
O12 Dy1 O6 74.13(12) . . ?
O2 Dy1 O4 80.48(10) 2_666 . ?
O1 Dy1 O4 80.32(10) . . ?
O3 Dy1 O4 135.52(10) . . ?
O7 Dy1 O4 77.49(11) . . ?
O12 Dy1 O4 117.41(11) . . ?
O6 Dy1 O4 51.88(10) . . ?
O2 Dy1 O10 138.52(11) 2_666 . ?
O1 Dy1 O10 126.76(11) . . ?
O3 Dy1 O10 101.67(12) . . ?
O7 Dy1 O10 71.31(12) . . ?
O12 Dy1 O10 51.58(12) . . ?
O6 Dy1 O10 73.75(12) . . ?
O4 Dy1 O10 122.45(12) . . ?
O2 Dy1 O9 72.56(10) 2_666 . ?
O1 Dy1 O9 143.40(11) . . ?
O3 Dy1 O9 76.02(10) . . ?
O7 Dy1 O9 52.26(11) . . ?
O12 Dy1 O9 108.05(11) . . ?
O6 Dy1 O9 120.95(11) . . ?
O4 Dy1 O9 124.71(11) . . ?
O10 Dy1 O9 65.98(12) . . ?
O2 Dy1 N4 77.84(11) 2_666 . ?
O1 Dy1 N4 165.11(11) . . ?
O3 Dy1 N4 101.56(11) . . ?
O7 Dy1 N4 26.43(12) . . ?
O12 Dy1 N4 115.34(11) . . ?
O6 Dy1 N4 97.74(12) . . ?
O4 Dy1 N4 102.25(11) . . ?
O10 Dy1 N4 64.39(12) . . ?
O9 Dy1 N4 25.94(11) . . ?
O2 Dy1 N3 105.55(10) 2_666 . ?
O1 Dy1 N3 88.62(10) . . ?
O3 Dy1 N3 155.63(10) . . ?
O7 Dy1 N3 73.81(11) . . ?
O12 Dy1 N3 96.32(11) . . ?
O6 Dy1 N3 25.74(10) . . ?
O4 Dy1 N3 26.17(10) . . ?
O10 Dy1 N3 97.67(12) . . ?
O9 Dy1 N3 126.03(10) . . ?
N4 Dy1 N3 100.10(11) . . ?
O2 Dy1 N5 155.76(11) 2_666 . ?
O1 Dy1 N5 101.03(11) . . ?
O3 Dy1 N5 93.98(11) . . ?
O7 Dy1 N5 95.70(12) . . ?
O12 Dy1 N5 25.83(12) . . ?
O6 Dy1 N5 71.43(11) . . ?
O4 Dy1 N5 122.95(11) . . ?
O10 Dy1 N5 25.77(12) . . ?
O9 Dy1 N5 87.26(12) . . ?
N4 Dy1 N5 89.93(12) . . ?
N3 Dy1 N5 97.10(11) . . ?
O1 Cu1 N1 83.45(14) . . ?
O1 Cu1 O3 83.98(12) . . ?
N1 Cu1 O3 165.78(14) . . ?
O1 Cu1 N7 169.64(14) . . ?
N1 Cu1 N7 97.79(16) . . ?
O3 Cu1 N7 93.41(14) . . ?
O1 Cu1 N8 99.26(15) . . ?
N1 Cu1 N8 89.74(15) . . ?
O3 Cu1 N8 98.83(13) . . ?
N7 Cu1 N8 91.04(16) . . ?
O1 Cu1 Dy1 41.12(8) . . ?
N1 Cu1 Dy1 124.56(12) . . ?
O3 Cu1 Dy1 43.15(9) . . ?
N7 Cu1 Dy1 136.39(11) . . ?
N8 Cu1 Dy1 98.32(11) . . ?
O2 Cu2 O13 175.82(13) . . ?
O2 Cu2 N2 83.85(14) . . ?
O13 Cu2 N2 92.41(15) . . ?
O2 Cu2 O3 85.76(12) . 2_666 ?
O13 Cu2 O3 98.27(13) . 2_666 ?
N2 Cu2 O3 164.65(14) . 2_666 ?
O2 Cu2 Dy1 42.68(8) . 2_666 ?
O13 Cu2 Dy1 140.93(9) . 2_666 ?
N2 Cu2 Dy1 126.46(12) . 2_666 ?
O3 Cu2 Dy1 44.81(9) 2_666 2_666 ?
C6 O1 Cu1 115.6(3) . . ?
C6 O1 Dy1 137.6(3) . . ?
Cu1 O1 Dy1 105.60(12) . . ?
C6 O2 Cu2 116.6(3) . . ?
C6 O2 Dy1 140.1(3) . 2_666 ?
Cu2 O2 Dy1 103.12(12) . 2_666 ?
Cu2 O3 Cu1 111.29(13) 2_666 . ?
Cu2 O3 Dy1 99.52(12) 2_666 . ?
Cu1 O3 Dy1 101.98(13) . . ?
Cu2 O3 H5 123(3) 2_666 . ?
Cu1 O3 H5 106(3) . . ?
Dy1 O3 H5 113(4) . . ?
N3 O4 Dy1 96.1(2) . . ?
N3 O6 Dy1 97.0(2) . . ?
N4 O7 Dy1 97.2(3) . . ?
N4 O9 Dy1 93.8(3) . . ?
N5 O10 Dy1 96.1(2) . . ?
N5 O12 Dy1 97.2(3) . . ?
N6 O13 Cu2 114.6(3) . . ?
C5 N1 C1 119.3(4) . . ?
C5 N1 Cu1 113.9(3) . . ?
C1 N1 Cu1 126.6(3) . . ?
C7 N2 C11 118.1(4) . . ?
C7 N2 Cu2 114.1(3) . . ?
C11 N2 Cu2 127.4(3) . . ?
O5 N3 O6 122.7(4) . . ?
O5 N3 O4 122.5(4) . . ?
O6 N3 O4 114.8(4) . . ?
O5 N3 Dy1 176.8(3) . . ?
O6 N3 Dy1 57.2(2) . . ?
O4 N3 Dy1 57.7(2) . . ?
O8 N4 O9 122.6(4) . . ?
O8 N4 O7 121.2(4) . . ?
O9 N4 O7 116.3(4) . . ?
O8 N4 Dy1 172.9(4) . . ?
O9 N4 Dy1 60.3(2) . . ?
O7 N4 Dy1 56.3(2) . . ?
O11 N5 O10 122.6(4) . . ?
O11 N5 O12 122.3(4) . . ?
O10 N5 O12 115.1(4) . . ?
O11 N5 Dy1 177.6(4) . . ?
O10 N5 Dy1 58.1(2) . . ?
O12 N5 Dy1 57.0(2) . . ?
O15 N6 O14 123.5(4) . . ?
O15 N6 O13 117.7(4) . . ?
O14 N6 O13 118.8(4) . . ?
C12 N7 Cu1 167.1(4) . . ?
N1 C1 C2 121.6(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.2(5) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.2(4) . . ?
N1 C5 C6 115.4(4) . . ?
C4 C5 C6 122.5(4) . . ?
O1 C6 O2 112.3(3) . . ?
O1 C6 C5 109.7(4) . . ?
O2 C6 C5 108.2(3) . . ?
O1 C6 C7 108.4(3) . . ?
O2 C6 C7 109.3(4) . . ?
C5 C6 C7 109.0(3) . . ?
N2 C7 C8 123.0(4) . . ?
N2 C7 C6 115.5(4) . . ?
C8 C7 C6 121.5(4) . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
N2 C11 C10 121.7(4) . . ?
N2 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
N7 C12 C13 179.0(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 N8 Cu1 152.0(5) . . ?
N8 C14 C15 178.5(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 C16 177.8(13) . . ?

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
Dy1 O6 N3 O5 176.2(3) . . . . ?
Dy1 O6 N3 O4 -3.9(3) . . . . ?
Dy1 O4 N3 O5 -176.2(3) . . . . ?
Dy1 O4 N3 O6 3.8(3) . . . . ?
Dy1 O9 N4 O8 -172.4(4) . . . . ?
Dy1 O9 N4 O7 6.4(4) . . . . ?
Dy1 O7 N4 O8 172.1(4) . . . . ?
Dy1 O7 N4 O9 -6.7(4) . . . . ?
Dy1 O10 N5 O11 177.3(4) . . . . ?
Dy1 O10 N5 O12 -2.6(4) . . . . ?
Dy1 O12 N5 O11 -177.2(4) . . . . ?
Dy1 O12 N5 O10 2.6(4) . . . . ?
Cu2 O13 N6 O15 170.5(3) . . . . ?
Cu2 O13 N6 O14 -8.3(5) . . . . ?
C5 N1 C1 C2 1.8(8) . . . . ?
Cu1 N1 C1 C2 -174.2(4) . . . . ?
N1 C1 C2 C3 -0.4(9) . . . . ?
C1 C2 C3 C4 -0.4(9) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C1 N1 C5 C4 -2.5(7) . . . . ?
Cu1 N1 C5 C4 174.0(3) . . . . ?
C1 N1 C5 C6 176.2(4) . . . . ?
Cu1 N1 C5 C6 -7.3(4) . . . . ?
C3 C4 C5 N1 1.7(7) . . . . ?
C3 C4 C5 C6 -176.9(4) . . . . ?
Cu1 O1 C6 O2 105.0(3) . . . . ?
Dy1 O1 C6 O2 -59.9(5) . . . . ?
Cu1 O1 C6 C5 -15.3(4) . . . . ?
Dy1 O1 C6 C5 179.8(2) . . . . ?
Cu1 O1 C6 C7 -134.2(3) . . . . ?
Dy1 O1 C6 C7 60.9(5) . . . . ?
Cu2 O2 C6 O1 114.8(3) . . . . ?
Dy1 O2 C6 O1 -59.3(5) 2_666 . . . ?
Cu2 O2 C6 C5 -124.0(3) . . . . ?
Dy1 O2 C6 C5 61.9(5) 2_666 . . . ?
Cu2 O2 C6 C7 -5.4(4) . . . . ?
Dy1 O2 C6 C7 -179.6(3) 2_666 . . . ?
N1 C5 C6 O1 14.7(5) . . . . ?
C4 C5 C6 O1 -166.7(4) . . . . ?
N1 C5 C6 O2 -108.1(4) . . . . ?
C4 C5 C6 O2 70.6(5) . . . . ?
N1 C5 C6 C7 133.1(4) . . . . ?
C4 C5 C6 C7 -48.2(5) . . . . ?
C11 N2 C7 C8 0.3(6) . . . . ?
Cu2 N2 C7 C8 -174.2(3) . . . . ?
C11 N2 C7 C6 180.0(4) . . . . ?
Cu2 N2 C7 C6 5.4(4) . . . . ?
O1 C6 C7 N2 -122.8(4) . . . . ?
O2 C6 C7 N2 -0.2(5) . . . . ?
C5 C6 C7 N2 117.9(4) . . . . ?
O1 C6 C7 C8 56.8(5) . . . . ?
O2 C6 C7 C8 179.5(4) . . . . ?
C5 C6 C7 C8 -62.5(5) . . . . ?
N2 C7 C8 C9 -0.4(7) . . . . ?
C6 C7 C8 C9 180.0(4) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C7 N2 C11 C10 0.0(6) . . . . ?
Cu2 N2 C11 C10 173.7(4) . . . . ?
C9 C10 C11 N2 -0.2(7) . . . . ?

_refine_diff_density_max         0.572
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.116





#=============================================================================#
#    Luis Cunha-Silva @ LAQV - REQUIMTE & DQB FCUP  *  02/05/2018  *   END    #
#=============================================================================#
