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

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

data_DyCo2aq
_database_code_depnum_ccdc_archive 'CCDC 1857918'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_date             2018-04-28T17:28:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C22 H38 Co Dy N10 O9'
_chemical_formula_sum            'C22 H38 Co Dy N10 O9'
_chemical_formula_weight         808.05

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0161(5)
_cell_length_b                   12.1545(9)
_cell_length_c                   14.2631(8)
_cell_angle_alpha                90.320(6)
_cell_angle_beta                 92.439(6)
_cell_angle_gamma                91.052(6)
_cell_volume                     1561.33(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    11969
_cell_measurement_theta_min      3.096
_cell_measurement_theta_max      25.028
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  1.000
_shelx_estimated_absorpt_T_min   0.664
_shelx_estimated_absorpt_T_max   0.819

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_number            11969
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_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         3.096
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             5431
_reflns_number_gt                4510
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+12.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5431
_refine_ls_number_parameters     430
_refine_ls_number_restraints     21
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.761
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.172

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.43738(5) 0.26979(4) 0.25131(3) 0.01471(12) Uani 1 1 d . . . . .
Co1 Co 0.78336(12) 0.63742(10) 0.24809(7) 0.0178(3) Uani 1 1 d . . . . .
O6 O 0.5121(6) 0.3002(5) 0.0958(4) 0.0238(14) Uani 1 1 d . . . . .
O7 O 0.3501(7) 0.1156(5) 0.1692(4) 0.0320(16) Uani 1 1 d . . . . .
O3 O 0.2407(7) 0.3484(6) 0.1587(4) 0.0339(17) Uani 1 1 d D . . . .
O2 O 0.2330(7) 0.3180(5) 0.3438(4) 0.0277(15) Uani 1 1 d D . . . .
O1 O 0.4078(7) 0.1139(5) 0.3522(4) 0.0244(14) Uani 1 1 d D . . . .
O5 O 0.5328(7) 0.3098(6) 0.4017(4) 0.0371(17) Uani 1 1 d . . . . .
O1S O 0.6927(7) 0.0981(5) 0.6736(5) 0.0349(17) Uani 1 1 d D . . . .
O2S O 0.4361(8) 0.1132(6) 0.5425(5) 0.0369(17) Uani 1 1 d D . . . .
O4 O 0.6744(8) 0.1989(7) 0.2443(5) 0.051(2) Uani 1 1 d . . . . .
N6 N 1.0315(9) 0.8111(7) 0.2506(6) 0.036(2) Uani 1 1 d . . . . .
N5 N 0.7708(8) 0.6289(6) 0.0352(5) 0.0274(18) Uani 1 1 d . . . . .
N1 N 0.5472(8) 0.4553(6) 0.2497(5) 0.0260(18) Uani 1 1 d . . . . .
N4 N 0.5461(9) 0.8118(7) 0.2364(5) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.7682(8) 0.6689(7) 0.4590(5) 0.033(2) Uani 1 1 d . . . . .
C20 C 0.2646(13) -0.0431(8) 0.0776(6) 0.043(3) Uani 1 1 d . . . . .
H20A H 0.1792 -0.0632 0.1158 0.052 Uiso 1 1 calc R U . . .
H20B H 0.3484 -0.0917 0.0945 0.052 Uiso 1 1 calc R U . . .
N11 N 0.3014(11) 0.1255(7) 0.0115(6) 0.043(2) Uani 1 1 d D . . . .
C16 C 0.6256(11) 0.3617(9) -0.0481(6) 0.037(3) Uani 1 1 d . . . . .
H16A H 0.5844 0.4362 -0.0563 0.044 Uiso 1 1 calc R U . . .
H16B H 0.5661 0.3089 -0.088 0.044 Uiso 1 1 calc R U . . .
N10 N 0.7620(8) 0.3321(7) 0.0893(5) 0.0254(18) Uani 1 1 d D . . . .
N9 N 0.5827(8) 0.3757(7) 0.5486(5) 0.032(2) Uani 1 1 d D . . . .
C12 C 0.7867(10) 0.3385(10) 0.4655(7) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.8226 0.3788 0.4105 0.051 Uiso 1 1 calc R U . . .
H12B H 0.8228 0.2621 0.4635 0.051 Uiso 1 1 calc R U . . .
N8 N 0.7346(9) 0.0668(7) 0.3525(6) 0.033(2) Uani 1 1 d D . . . .
C8 C 0.9312(11) 0.1410(10) 0.2769(7) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.9704 0.2176 0.2767 0.052 Uiso 1 1 calc R U . . .
H8B H 0.9565 0.1042 0.2177 0.052 Uiso 1 1 calc R U . . .
N2 N 1.0073(9) 0.4517(7) 0.2570(5) 0.0307(19) Uani 1 1 d . . . . .
C3 C 0.7788(10) 0.6534(8) 0.3803(6) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.6361(11) 0.7471(8) 0.2395(6) 0.025(2) Uani 1 1 d . . . . .
C1 C 0.6333(10) 0.5251(7) 0.2484(5) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.7794(9) 0.6319(7) 0.1160(6) 0.0202(19) Uani 1 1 d . . . . .
C2 C 0.9284(10) 0.5231(8) 0.2559(5) 0.024(2) Uani 1 1 d . . . . .
C6 C 0.9380(9) 0.7450(7) 0.2486(6) 0.020(2) Uani 1 1 d . . . . .
C19 C 0.3084(10) 0.0748(8) 0.0921(6) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.2461(15) 0.0580(9) -0.0689(7) 0.054(4) Uani 1 1 d . . . . .
H22A H 0.32 0.0551 -0.1182 0.065 Uiso 1 1 calc R U . . .
H22B H 0.1519 0.0868 -0.0964 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2227(17) -0.0518(9) -0.0264(6) 0.063(4) Uani 1 1 d . . . . .
H21A H 0.2852 -0.1067 -0.0566 0.076 Uiso 1 1 calc R U . . .
H21B H 0.1175 -0.0755 -0.0356 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6283(10) 0.3280(7) 0.0526(6) 0.022(2) Uani 1 1 d . . . . .
C18 C 0.8759(11) 0.3627(9) 0.0236(7) 0.040(3) Uani 1 1 d . . . . .
H18A H 0.9573 0.3091 0.0253 0.048 Uiso 1 1 calc R U . . .
H18B H 0.9177 0.437 0.038 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7906(11) 0.3602(9) -0.0718(7) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.8129 0.2928 -0.1074 0.051 Uiso 1 1 calc R U . . .
H17B H 0.8172 0.4253 -0.1095 0.051 Uiso 1 1 calc R U . . .
C13 C 0.8392(10) 0.3947(9) 0.5549(6) 0.032(2) Uani 1 1 d . U . . .
H13A H 0.8765 0.4701 0.5423 0.039 Uiso 1 1 calc R U . . .
H13B H 0.9198 0.3528 0.5866 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7026(10) 0.3979(8) 0.6153(6) 0.033(2) Uani 1 1 d . U . . .
H14A H 0.7074 0.341 0.6646 0.04 Uiso 1 1 calc R U . . .
H14B H 0.693 0.471 0.6451 0.04 Uiso 1 1 calc R U . . .
C7 C 0.7674(10) 0.1385(8) 0.2885(6) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.8649(11) 0.0100(9) 0.3940(8) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.8694 -0.0665 0.3702 0.054 Uiso 1 1 calc R U . . .
H10B H 0.8627 0.0087 0.4633 0.054 Uiso 1 1 calc R U . . .
C9 C 0.9936(12) 0.0782(10) 0.3624(8) 0.053(3) Uani 1 1 d . . . . .
H9A H 1.0764 0.0309 0.3449 0.064 Uiso 1 1 calc R U . . .
H9B H 1.0299 0.1298 0.4126 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6238(10) 0.3391(7) 0.4660(6) 0.025(2) Uani 1 1 d . . . . .
H1B H 0.621(7) 0.120(7) 0.710(5) 0.03 Uiso 1 1 d D U . . .
H1A H 0.769(7) 0.146(6) 0.672(6) 0.03 Uiso 1 1 d D U . . .
H11 H 0.339(9) 0.199(3) 0.007(6) 0.03 Uiso 1 1 d D U . . .
H1D H 0.347(8) 0.058(5) 0.335(6) 0.03 Uiso 1 1 d D U . . .
H1C H 0.401(10) 0.120(7) 0.4143(17) 0.03 Uiso 1 1 d D U . . .
H10 H 0.798(9) 0.325(7) 0.152(2) 0.03 Uiso 1 1 d D U . . .
H3B H 0.260(9) 0.361(7) 0.099(2) 0.03 Uiso 1 1 d D U . . .
H3A H 0.164(6) 0.382(7) 0.185(6) 0.03 Uiso 1 1 d D U . . .
H8 H 0.639(5) 0.047(7) 0.372(6) 0.03 Uiso 1 1 d D U . . .
H2A H 0.232(9) 0.322(7) 0.4067(16) 0.03 Uiso 1 1 d D U . . .
H2B H 0.172(8) 0.372(5) 0.327(6) 0.03 Uiso 1 1 d D U . . .
H9 H 0.479(3) 0.380(7) 0.545(6) 0.03 Uiso 1 1 d D U . . .
H2C H 0.378(8) 0.161(6) 0.571(6) 0.03 Uiso 1 1 d D U . . .
H2D H 0.522(5) 0.103(8) 0.574(5) 0.03 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O7 2.312(6) . ?
Dy1 O5 2.322(6) . ?
Dy1 O4 2.325(7) . ?
Dy1 O6 2.375(6) . ?
Dy1 O3 2.383(7) . ?
Dy1 O2 2.391(6) . ?
Dy1 O1 2.404(6) . ?
Dy1 N1 2.447(7) . ?
Co1 C5 1.883(8) . ?
Co1 C6 1.893(9) . ?
Co1 C3 1.896(9) . ?
Co1 C4 1.900(10) . ?
Co1 C1 1.905(10) . ?
Co1 C2 1.926(10) . ?
O6 C15 1.278(10) . ?
O7 C19 1.245(10) . ?
O3 H3B 0.89(2) . ?
O3 H3A 0.90(2) . ?
O2 H2A 0.90(2) . ?
O2 H2B 0.89(2) . ?
O1 H1D 0.89(2) . ?
O1 H1C 0.89(2) . ?
O5 C11 1.250(10) . ?
O1S H1B 0.89(2) . ?
O1S H1A 0.89(2) . ?
O2S H2C 0.89(2) . ?
O2S H2D 0.89(2) . ?
O4 C7 1.274(11) . ?
N6 C6 1.153(11) . ?
N5 C5 1.152(10) . ?
N1 C1 1.140(11) . ?
N4 C4 1.140(11) . ?
N3 C3 1.145(10) . ?
C20 C19 1.490(13) . ?
C20 C21 1.518(12) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
N11 C19 1.308(12) . ?
N11 C22 1.470(12) . ?
N11 H11 0.95(2) . ?
C16 C15 1.496(12) . ?
C16 C17 1.540(13) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
N10 C15 1.293(11) . ?
N10 C18 1.463(11) . ?
N10 H10 0.95(2) . ?
N9 C11 1.326(11) . ?
N9 C14 1.430(11) . ?
N9 H9 0.94(2) . ?
C12 C11 1.469(12) . ?
C12 C13 1.497(12) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
N8 C7 1.306(12) . ?
N8 C10 1.477(12) . ?
N8 H8 0.94(2) . ?
C8 C7 1.493(12) . ?
C8 C9 1.535(14) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
N2 C2 1.132(11) . ?
C22 C21 1.484(14) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C18 C17 1.534(14) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C13 C14 1.534(12) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C10 C9 1.500(14) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?

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
O7 Dy1 O5 137.0(2) . . ?
O7 Dy1 O4 87.8(3) . . ?
O5 Dy1 O4 79.1(2) . . ?
O7 Dy1 O6 75.9(2) . . ?
O5 Dy1 O6 136.3(2) . . ?
O4 Dy1 O6 73.9(2) . . ?
O7 Dy1 O3 79.9(2) . . ?
O5 Dy1 O3 131.8(2) . . ?
O4 Dy1 O3 143.2(2) . . ?
O6 Dy1 O3 69.58(19) . . ?
O7 Dy1 O2 103.4(2) . . ?
O5 Dy1 O2 72.8(2) . . ?
O4 Dy1 O2 148.7(2) . . ?
O6 Dy1 O2 137.0(2) . . ?
O3 Dy1 O2 68.1(2) . . ?
O7 Dy1 O1 68.1(2) . . ?
O5 Dy1 O1 69.5(2) . . ?
O4 Dy1 O1 81.1(2) . . ?
O6 Dy1 O1 136.5(2) . . ?
O3 Dy1 O1 124.2(2) . . ?
O2 Dy1 O1 76.4(2) . . ?
O7 Dy1 N1 149.0(2) . . ?
O5 Dy1 N1 72.2(2) . . ?
O4 Dy1 N1 88.9(3) . . ?
O6 Dy1 N1 73.6(2) . . ?
O3 Dy1 N1 84.5(3) . . ?
O2 Dy1 N1 95.3(2) . . ?
O1 Dy1 N1 141.5(2) . . ?
C5 Co1 C6 90.4(4) . . ?
C5 Co1 C3 175.5(4) . . ?
C6 Co1 C3 88.7(4) . . ?
C5 Co1 C4 88.5(3) . . ?
C6 Co1 C4 91.6(4) . . ?
C3 Co1 C4 87.1(4) . . ?
C5 Co1 C1 89.9(3) . . ?
C6 Co1 C1 177.9(4) . . ?
C3 Co1 C1 91.2(4) . . ?
C4 Co1 C1 90.5(4) . . ?
C5 Co1 C2 91.1(3) . . ?
C6 Co1 C2 89.9(4) . . ?
C3 Co1 C2 93.3(4) . . ?
C4 Co1 C2 178.4(4) . . ?
C1 Co1 C2 87.9(4) . . ?
C15 O6 Dy1 139.4(5) . . ?
C19 O7 Dy1 147.4(6) . . ?
Dy1 O3 H3B 116(6) . . ?
Dy1 O3 H3A 122(6) . . ?
H3B O3 H3A 120(8) . . ?
Dy1 O2 H2A 127(6) . . ?
Dy1 O2 H2B 122(6) . . ?
H2A O2 H2B 101(7) . . ?
Dy1 O1 H1D 121(6) . . ?
Dy1 O1 H1C 123(6) . . ?
H1D O1 H1C 105(8) . . ?
C11 O5 Dy1 159.5(6) . . ?
H1B O1S H1A 113(8) . . ?
H2C O2S H2D 112(8) . . ?
C7 O4 Dy1 142.6(6) . . ?
C1 N1 Dy1 161.0(7) . . ?
C19 C20 C21 104.2(8) . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C19 N11 C22 115.2(8) . . ?
C19 N11 H11 120(5) . . ?
C22 N11 H11 125(5) . . ?
C15 C16 C17 103.1(8) . . ?
C15 C16 H16A 111.1 . . ?
C17 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C17 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C15 N10 C18 114.4(8) . . ?
C15 N10 H10 131(5) . . ?
C18 N10 H10 114(5) . . ?
C11 N9 C14 114.6(7) . . ?
C11 N9 H9 107(5) . . ?
C14 N9 H9 138(5) . . ?
C11 C12 C13 105.4(8) . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C7 N8 C10 113.8(8) . . ?
C7 N8 H8 127(6) . . ?
C10 N8 H8 119(6) . . ?
C7 C8 C9 103.9(8) . . ?
C7 C8 H8A 111 . . ?
C9 C8 H8A 111 . . ?
C7 C8 H8B 111 . . ?
C9 C8 H8B 111 . . ?
H8A C8 H8B 109 . . ?
N3 C3 Co1 174.9(8) . . ?
N4 C4 Co1 178.2(8) . . ?
N1 C1 Co1 177.5(8) . . ?
N5 C5 Co1 177.2(8) . . ?
N2 C2 Co1 175.5(8) . . ?
N6 C6 Co1 178.7(8) . . ?
O7 C19 N11 126.3(9) . . ?
O7 C19 C20 124.2(8) . . ?
N11 C19 C20 109.4(8) . . ?
N11 C22 C21 102.8(8) . . ?
N11 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
N11 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
C22 C21 C20 108.2(8) . . ?
C22 C21 H21A 110.1 . . ?
C20 C21 H21A 110.1 . . ?
C22 C21 H21B 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O6 C15 N10 125.4(8) . . ?
O6 C15 C16 123.5(8) . . ?
N10 C15 C16 111.1(8) . . ?
N10 C18 C17 103.2(8) . . ?
N10 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
N10 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
C18 C17 C16 104.9(7) . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.8 . . ?
C12 C13 C14 105.2(7) . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
N9 C14 C13 102.8(7) . . ?
N9 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
N9 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
O4 C7 N8 125.2(8) . . ?
O4 C7 C8 125.2(9) . . ?
N8 C7 C8 109.6(9) . . ?
N8 C10 C9 103.3(8) . . ?
N8 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
N8 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C10 C9 C8 104.6(9) . . ?
C10 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
O5 C11 N9 122.9(8) . . ?
O5 C11 C12 127.9(8) . . ?
N9 C11 C12 109.2(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
Dy1 O7 C19 N11 0.2(19) . . . . ?
Dy1 O7 C19 C20 177.3(8) . . . . ?
C22 N11 C19 O7 -179.2(10) . . . . ?
C22 N11 C19 C20 3.3(14) . . . . ?
C21 C20 C19 O7 179.8(10) . . . . ?
C21 C20 C19 N11 -2.7(13) . . . . ?
C19 N11 C22 C21 -2.4(15) . . . . ?
N11 C22 C21 C20 0.4(15) . . . . ?
C19 C20 C21 C22 1.3(14) . . . . ?
Dy1 O6 C15 N10 12.5(14) . . . . ?
Dy1 O6 C15 C16 -166.8(7) . . . . ?
C18 N10 C15 O6 177.9(8) . . . . ?
C18 N10 C15 C16 -2.8(11) . . . . ?
C17 C16 C15 O6 -167.4(8) . . . . ?
C17 C16 C15 N10 13.2(11) . . . . ?
C15 N10 C18 C17 -9.1(11) . . . . ?
N10 C18 C17 C16 16.4(11) . . . . ?
C15 C16 C17 C18 -17.8(11) . . . . ?
C11 C12 C13 C14 14.7(12) . . . . ?
C11 N9 C14 C13 12.7(11) . . . . ?
C12 C13 C14 N9 -16.3(11) . . . . ?
Dy1 O4 C7 N8 20.1(17) . . . . ?
Dy1 O4 C7 C8 -158.2(9) . . . . ?
C10 N8 C7 O4 -178.6(9) . . . . ?
C10 N8 C7 C8 -0.1(11) . . . . ?
C9 C8 C7 O4 165.2(9) . . . . ?
C9 C8 C7 N8 -13.4(11) . . . . ?
C7 N8 C10 C9 13.8(12) . . . . ?
N8 C10 C9 C8 -20.8(11) . . . . ?
C7 C8 C9 C10 21.0(12) . . . . ?
Dy1 O5 C11 N9 157.2(14) . . . . ?
Dy1 O5 C11 C12 -24(3) . . . . ?
C14 N9 C11 O5 175.8(9) . . . . ?
C14 N9 C11 C12 -3.5(12) . . . . ?
C13 C12 C11 O5 173.1(10) . . . . ?
C13 C12 C11 N9 -7.6(12) . . . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
####################################################################### 
# 
# 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_DyCo1aq
_database_code_depnum_ccdc_archive 'CCDC 1857919'
loop_
_audit_author_name
_audit_author_address
'Szymon Chorazy'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2018-07-24 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;

_audit_creation_date             2018-04-28T18:18:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C22 H36 Co Dy N10 O8'
_chemical_formula_sum            'C22 H36 Co Dy N10 O8'
_chemical_formula_weight         790.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0316(8)
_cell_length_b                   12.0690(11)
_cell_length_c                   14.0244(11)
_cell_angle_alpha                95.225(7)
_cell_angle_beta                 90.460(6)
_cell_angle_gamma                90.216(6)
_cell_volume                     1522.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    11466
_cell_measurement_theta_min      3.101
_cell_measurement_theta_max      25.023
_cell_measurement_wavelength     0.71075

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             790

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_T_max  1.000
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.815

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_number            11466
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_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         3.101
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_coverage         0
_reflns_number_total             5308
_reflns_number_gt                4436
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+28.9464P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5308
_refine_ls_number_parameters     415
_refine_ls_number_restraints     13
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0948
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1458
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.404
_refine_diff_density_min         -2.858
_refine_diff_density_rms         0.206

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.42626(7) 0.29350(6) 0.25447(4) 0.01940(18) Uani 1 1 d . . . . .
Co1 Co 0.76913(19) 0.66159(15) 0.25440(11) 0.0237(4) Uani 1 1 d . . . . .
O6 O 0.5147(9) 0.3097(8) 0.0985(6) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.3623(13) 0.1286(8) 0.1692(6) 0.049(3) Uani 1 1 d . . . . .
O3 O 0.2385(11) 0.3605(10) 0.1568(6) 0.044(3) Uani 1 1 d D . . . .
O2 O 0.2229(12) 0.3606(11) 0.3454(7) 0.050(3) Uani 1 1 d D . . . .
O1 O 0.3565(12) 0.1510(9) 0.3608(7) 0.044(3) Uani 1 1 d D . . . .
O5 O 0.5045(10) 0.3377(8) 0.4120(6) 0.040(3) Uani 1 1 d . . . . .
O1S O 0.7343(10) 0.0569(8) 0.6732(7) 0.035(2) Uani 1 1 d D . . . .
O4 O 0.6652(10) 0.2142(8) 0.2575(6) 0.038(2) Uani 1 1 d . . . . .
N6 N 1.0046(13) 0.8413(11) 0.2437(8) 0.038(3) Uani 1 1 d . . . . .
N5 N 0.7570(12) 0.6300(10) 0.0372(8) 0.032(3) Uani 1 1 d . . . . .
N1 N 0.5380(12) 0.4766(9) 0.2568(7) 0.029(3) Uani 1 1 d . . . . .
N4 N 0.5194(14) 0.8345(10) 0.2576(8) 0.036(3) Uani 1 1 d . . . . .
N3 N 0.7816(13) 0.7121(11) 0.4710(8) 0.039(3) Uani 1 1 d . . . . .
C20 C 0.269(2) -0.0355(13) 0.0737(10) 0.055(5) Uani 1 1 d . . . . .
H20A H 0.1811 -0.0497 0.1123 0.065 Uiso 1 1 calc R U . . .
H20B H 0.3495 -0.0865 0.0898 0.065 Uiso 1 1 calc R U . . .
N11 N 0.3170(15) 0.1275(10) 0.0100(9) 0.045(3) Uani 1 1 d D . . . .
C16 C 0.6380(16) 0.3560(13) -0.0466(10) 0.037(4) Uani 1 1 d . . . . .
H16A H 0.5977 0.4307 -0.055 0.045 Uiso 1 1 calc R U . . .
H16B H 0.5808 0.3001 -0.088 0.045 Uiso 1 1 calc R U . . .
N10 N 0.7668(13) 0.3354(10) 0.0905(8) 0.037(3) Uani 1 1 d D . . . .
N9 N 0.6082(15) 0.3202(12) 0.5614(9) 0.053(4) Uani 1 1 d D . . . .
C12 C 0.7513(16) 0.3981(14) 0.4518(12) 0.047(4) Uani 1 1 d . . . . .
H12A H 0.7407 0.479 0.4471 0.057 Uiso 1 1 calc R U . . .
H12B H 0.7928 0.3637 0.3911 0.057 Uiso 1 1 calc R U . . .
N8 N 0.6761(14) 0.0952(11) 0.3720(9) 0.045(3) Uani 1 1 d D . . . .
C8 C 0.8953(16) 0.1303(15) 0.3054(11) 0.051(4) Uani 1 1 d . . . . .
H8A H 0.9504 0.2014 0.3056 0.061 Uiso 1 1 calc R U . . .
H8B H 0.9237 0.0811 0.2482 0.061 Uiso 1 1 calc R U . . .
N2 N 0.9976(13) 0.4757(10) 0.2555(8) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.7768(13) 0.6906(11) 0.3901(9) 0.026(3) Uani 1 1 d . . . . .
C4 C 0.6165(16) 0.7709(12) 0.2524(9) 0.031(3) Uani 1 1 d . . . . .
C1 C 0.6220(15) 0.5477(11) 0.2591(8) 0.025(3) Uani 1 1 d . . . . .
C5 C 0.7637(13) 0.6407(10) 0.1184(9) 0.022(3) Uani 1 1 d . . . . .
C2 C 0.9127(15) 0.5468(13) 0.2563(9) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.9168(14) 0.7713(12) 0.2468(9) 0.028(3) Uani 1 1 d . . . . .
C19 C 0.3177(16) 0.0824(12) 0.0903(11) 0.038(4) Uani 1 1 d . . . . .
C22 C 0.255(2) 0.0587(14) -0.0726(12) 0.065(5) Uani 1 1 d . . . . .
H22A H 0.3253 0.0521 -0.1267 0.078 Uiso 1 1 calc R U . . .
H22B H 0.1603 0.0891 -0.0942 0.078 Uiso 1 1 calc R U . . .
C21 C 0.233(2) -0.0499(15) -0.0326(12) 0.074(6) Uani 1 1 d . . . . .
H21A H 0.2983 -0.1068 -0.0653 0.089 Uiso 1 1 calc R U . . .
H21B H 0.129 -0.0749 -0.0426 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6290(15) 0.3321(12) 0.0554(9) 0.030(3) Uani 1 1 d . . . . .
C18 C 0.8794(16) 0.3617(13) 0.0240(11) 0.044(4) Uani 1 1 d . . . . .
H18A H 0.9628 0.3087 0.0244 0.053 Uiso 1 1 calc R U . . .
H18B H 0.9177 0.4382 0.0395 0.053 Uiso 1 1 calc R U . . .
C17 C 0.7994(17) 0.3509(14) -0.0720(11) 0.048(4) Uani 1 1 d . . . . .
H17A H 0.8268 0.4126 -0.1104 0.058 Uiso 1 1 calc R U . . .
H17B H 0.8232 0.2793 -0.1087 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8482(19) 0.3771(17) 0.5333(14) 0.073(7) Uani 1 1 d . . . . .
H13A H 0.905 0.4451 0.5554 0.087 Uiso 1 1 calc R U . . .
H13B H 0.9189 0.3168 0.5143 0.087 Uiso 1 1 calc R U . . .
C14 C 0.748(2) 0.3437(16) 0.6121(13) 0.071(6) Uani 1 1 d . . . . .
H14A H 0.7857 0.2769 0.6402 0.085 Uiso 1 1 calc R U . . .
H14B H 0.7372 0.405 0.6635 0.085 Uiso 1 1 calc R U . . .
C7 C 0.7328(14) 0.1499(12) 0.3064(9) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.7778(18) 0.0261(15) 0.4214(11) 0.051(4) Uani 1 1 d . . . . .
H10A H 0.7691 -0.0531 0.3967 0.061 Uiso 1 1 calc R U . . .
H10B H 0.7606 0.0333 0.4913 0.061 Uiso 1 1 calc R U . . .
C9 C 0.9267(17) 0.0741(14) 0.3976(11) 0.053(5) Uani 1 1 d . . . . .
H9A H 1.0016 0.0148 0.3865 0.063 Uiso 1 1 calc R U . . .
H9B H 0.962 0.129 0.4497 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6125(15) 0.3497(12) 0.4700(9) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.358(14) 0.200(5) 0.014(9) 0.039 Uiso 1 1 d D U . . .
H1D H 0.311(13) 0.087(6) 0.340(9) 0.039 Uiso 1 1 d D U . . .
H10 H 0.795(14) 0.326(11) 0.155(4) 0.039 Uiso 1 1 d D U . . .
H3B H 0.256(14) 0.384(11) 0.099(4) 0.039 Uiso 1 1 d D U . . .
H3A H 0.165(10) 0.406(9) 0.177(9) 0.039 Uiso 1 1 d D U . . .
H8 H 0.576(5) 0.079(11) 0.386(9) 0.039 Uiso 1 1 d D U . . .
H2A H 0.213(15) 0.368(11) 0.409(2) 0.039 Uiso 1 1 d D U . . .
H2B H 0.128(5) 0.340(11) 0.342(10) 0.039 Uiso 1 1 d D U . . .
H9 H 0.553(13) 0.258(7) 0.580(9) 0.039 Uiso 1 1 d D U . . .
H1C H 0.326(14) 0.168(11) 0.421(4) 0.039 Uiso 1 1 d D U . . .
H1B H 0.653(9) 0.093(10) 0.695(9) 0.039 Uiso 1 1 d D U . . .
H1A H 0.809(10) 0.054(4) 0.715(7) 0.039 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O7 2.296(9) . ?
Dy1 O5 2.329(9) . ?
Dy1 O2 2.348(10) . ?
Dy1 O6 2.359(8) . ?
Dy1 O3 2.362(9) . ?
Dy1 O4 2.366(10) . ?
Dy1 N1 2.423(11) . ?
Dy1 O1 2.461(10) . ?
Co1 C6 1.886(13) . ?
Co1 C5 1.901(13) . ?
Co1 C2 1.902(16) . ?
Co1 C3 1.904(13) . ?
Co1 C4 1.913(16) . ?
Co1 C1 1.914(13) . ?
O6 C15 1.242(15) . ?
O7 C19 1.255(16) . ?
O3 H3B 0.90(2) . ?
O3 H3A 0.89(2) . ?
O2 H2A 0.89(2) . ?
O2 H2B 0.89(2) . ?
O1 H1D 0.90(2) . ?
O1 H1C 0.90(2) . ?
O5 C11 1.264(15) . ?
O1S H1B 0.90(2) . ?
O1S H1A 0.90(2) . ?
O4 C7 1.240(15) . ?
N6 C6 1.161(16) . ?
N5 C5 1.136(14) . ?
N1 C1 1.142(15) . ?
N4 C4 1.166(17) . ?
N3 C3 1.142(15) . ?
C20 C19 1.484(19) . ?
C20 C21 1.52(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
N11 C19 1.295(18) . ?
N11 C22 1.467(19) . ?
N11 H11 0.95(2) . ?
C16 C15 1.488(18) . ?
C16 C17 1.50(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
N10 C15 1.334(17) . ?
N10 C18 1.439(17) . ?
N10 H10 0.95(2) . ?
N9 C11 1.362(18) . ?
N9 C14 1.46(2) . ?
N9 H9 0.95(2) . ?
C12 C11 1.416(19) . ?
C12 C13 1.47(2) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
N8 C7 1.289(18) . ?
N8 C10 1.456(18) . ?
N8 H8 0.95(2) . ?
C8 C7 1.487(19) . ?
C8 C9 1.54(2) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
N2 C2 1.153(17) . ?
C22 C21 1.49(2) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C18 C17 1.52(2) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C13 C14 1.52(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C10 C9 1.51(2) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?

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
O7 Dy1 O5 132.7(3) . . ?
O7 Dy1 O2 109.3(4) . . ?
O5 Dy1 O2 71.3(3) . . ?
O7 Dy1 O6 75.1(3) . . ?
O5 Dy1 O6 138.3(3) . . ?
O2 Dy1 O6 136.2(3) . . ?
O7 Dy1 O3 81.4(4) . . ?
O5 Dy1 O3 134.4(4) . . ?
O2 Dy1 O3 68.5(3) . . ?
O6 Dy1 O3 69.4(3) . . ?
O7 Dy1 O4 84.2(4) . . ?
O5 Dy1 O4 76.8(3) . . ?
O2 Dy1 O4 146.1(3) . . ?
O6 Dy1 O4 76.6(3) . . ?
O3 Dy1 O4 145.4(3) . . ?
O7 Dy1 N1 148.7(3) . . ?
O5 Dy1 N1 74.7(3) . . ?
O2 Dy1 N1 92.8(4) . . ?
O6 Dy1 N1 73.6(3) . . ?
O3 Dy1 N1 86.7(4) . . ?
O4 Dy1 N1 89.6(4) . . ?
O7 Dy1 O1 68.4(3) . . ?
O5 Dy1 O1 67.3(3) . . ?
O2 Dy1 O1 72.1(4) . . ?
O6 Dy1 O1 140.6(3) . . ?
O3 Dy1 O1 117.5(4) . . ?
O4 Dy1 O1 85.3(3) . . ?
N1 Dy1 O1 141.8(3) . . ?
C6 Co1 C5 89.1(5) . . ?
C6 Co1 C2 92.0(6) . . ?
C5 Co1 C2 89.7(5) . . ?
C6 Co1 C3 88.3(5) . . ?
C5 Co1 C3 177.0(6) . . ?
C2 Co1 C3 92.0(5) . . ?
C6 Co1 C4 91.2(6) . . ?
C5 Co1 C4 90.1(5) . . ?
C2 Co1 C4 176.9(6) . . ?
C3 Co1 C4 88.3(5) . . ?
C6 Co1 C1 178.3(6) . . ?
C5 Co1 C1 89.6(5) . . ?
C2 Co1 C1 87.0(6) . . ?
C3 Co1 C1 93.0(5) . . ?
C4 Co1 C1 89.9(6) . . ?
C15 O6 Dy1 141.2(8) . . ?
C19 O7 Dy1 146.0(10) . . ?
Dy1 O3 H3B 123(9) . . ?
Dy1 O3 H3A 126(9) . . ?
H3B O3 H3A 101(10) . . ?
Dy1 O2 H2A 129(9) . . ?
Dy1 O2 H2B 131(9) . . ?
H2A O2 H2B 87(10) . . ?
Dy1 O1 H1D 123(9) . . ?
Dy1 O1 H1C 122(9) . . ?
H1D O1 H1C 107(10) . . ?
C11 O5 Dy1 147.0(9) . . ?
H1B O1S H1A 116(10) . . ?
C7 O4 Dy1 137.1(9) . . ?
C1 N1 Dy1 162.9(11) . . ?
C19 C20 C21 103.7(12) . . ?
C19 C20 H20A 111 . . ?
C21 C20 H20A 111 . . ?
C19 C20 H20B 111 . . ?
C21 C20 H20B 111 . . ?
H20A C20 H20B 109 . . ?
C19 N11 C22 115.7(13) . . ?
C19 N11 H11 114(8) . . ?
C22 N11 H11 130(8) . . ?
C15 C16 C17 106.2(11) . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C15 N10 C18 115.0(12) . . ?
C15 N10 H10 126(8) . . ?
C18 N10 H10 119(8) . . ?
C11 N9 C14 112.0(14) . . ?
C11 N9 H9 124(8) . . ?
C14 N9 H9 116(8) . . ?
C11 C12 C13 106.2(14) . . ?
C11 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C7 N8 C10 116.1(13) . . ?
C7 N8 H8 131(8) . . ?
C10 N8 H8 111(9) . . ?
C7 C8 C9 104.5(12) . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
N3 C3 Co1 177.4(13) . . ?
N4 C4 Co1 174.8(12) . . ?
N1 C1 Co1 175.7(12) . . ?
N5 C5 Co1 178.1(11) . . ?
N2 C2 Co1 178.2(12) . . ?
N6 C6 Co1 177.8(13) . . ?
O7 C19 N11 125.3(14) . . ?
O7 C19 C20 124.9(14) . . ?
N11 C19 C20 109.6(13) . . ?
N11 C22 C21 102.0(13) . . ?
N11 C22 H22A 111.4 . . ?
C21 C22 H22A 111.4 . . ?
N11 C22 H22B 111.4 . . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.2 . . ?
C22 C21 C20 108.4(13) . . ?
C22 C21 H21A 110 . . ?
C20 C21 H21A 110 . . ?
C22 C21 H21B 110 . . ?
C20 C21 H21B 110 . . ?
H21A C21 H21B 108.4 . . ?
O6 C15 N10 126.6(13) . . ?
O6 C15 C16 126.1(12) . . ?
N10 C15 C16 107.2(11) . . ?
N10 C18 C17 103.6(12) . . ?
N10 C18 H18A 111 . . ?
C17 C18 H18A 111 . . ?
N10 C18 H18B 111 . . ?
C17 C18 H18B 111 . . ?
H18A C18 H18B 109 . . ?
C16 C17 C18 104.3(11) . . ?
C16 C17 H17A 110.9 . . ?
C18 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C12 C13 C14 106.6(14) . . ?
C12 C13 H13A 110.4 . . ?
C14 C13 H13A 110.4 . . ?
C12 C13 H13B 110.4 . . ?
C14 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N9 C14 C13 102.4(13) . . ?
N9 C14 H14A 111.3 . . ?
C13 C14 H14A 111.3 . . ?
N9 C14 H14B 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
O4 C7 N8 125.8(13) . . ?
O4 C7 C8 125.9(14) . . ?
N8 C7 C8 108.1(12) . . ?
N8 C10 C9 101.9(13) . . ?
N8 C10 H10A 111.4 . . ?
C9 C10 H10A 111.4 . . ?
N8 C10 H10B 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.2 . . ?
C10 C9 C8 103.5(12) . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109 . . ?
O5 C11 N9 123.7(13) . . ?
O5 C11 C12 126.0(13) . . ?
N9 C11 C12 110.3(12) . . ?

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 O7 C19 N11 15(3) . . . . ?
Dy1 O7 C19 C20 -170.2(13) . . . . ?
C22 N11 C19 O7 -178.1(16) . . . . ?
C22 N11 C19 C20 7(2) . . . . ?
C21 C20 C19 O7 -177.8(16) . . . . ?
C21 C20 C19 N11 -2(2) . . . . ?
C19 N11 C22 C21 -8(2) . . . . ?
N11 C22 C21 C20 5(2) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
Dy1 O6 C15 N10 15(3) . . . . ?
Dy1 O6 C15 C16 -167.1(10) . . . . ?
C18 N10 C15 O6 178.8(14) . . . . ?
C18 N10 C15 C16 1.0(18) . . . . ?
C17 C16 C15 O6 -166.7(14) . . . . ?
C17 C16 C15 N10 11.1(16) . . . . ?
C15 N10 C18 C17 -12.4(18) . . . . ?
C15 C16 C17 C18 -18.0(16) . . . . ?
N10 C18 C17 C16 18.0(16) . . . . ?
C11 C12 C13 C14 -16(2) . . . . ?
C11 N9 C14 C13 -8(2) . . . . ?
C12 C13 C14 N9 14(2) . . . . ?
Dy1 O4 C7 N8 8(2) . . . . ?
Dy1 O4 C7 C8 -166.7(11) . . . . ?
C10 N8 C7 O4 -178.9(14) . . . . ?
C10 N8 C7 C8 -3.7(19) . . . . ?
C9 C8 C7 O4 163.2(14) . . . . ?
C9 C8 C7 N8 -12.0(17) . . . . ?
C7 N8 C10 C9 17.8(18) . . . . ?
N8 C10 C9 C8 -23.0(16) . . . . ?
C7 C8 C9 C10 21.8(17) . . . . ?
Dy1 O5 C11 N9 -142.8(14) . . . . ?
Dy1 O5 C11 C12 40(3) . . . . ?
C14 N9 C11 O5 -179.8(15) . . . . ?
C14 N9 C11 C12 -2(2) . . . . ?
C13 C12 C11 O5 -170.9(15) . . . . ?
C13 C12 C11 N9 11.2(19) . . . . ?


# END of CIF
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
