# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_23-trinuclear-tb299-rev1
_database_code_depnum_ccdc_archive 'CCDC 1409842'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_date             2015-08-10T10:41:08-00:00
_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_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H29 Cl2 N4 O9 Tb Zn2, N O3, 2(C2 H6 O)'
_chemical_formula_sum            'C44 H41 Cl2 N5 O14 Tb Zn2'
_chemical_formula_weight         1224.38

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'

_cell_length_a                   24.7686(11)
_cell_length_b                   12.1074(3)
_cell_length_c                   21.6863(10)
_cell_angle_alpha                90
_cell_angle_beta                 123.588(6)
_cell_angle_gamma                90
_cell_volume                     5417.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    12922
_cell_measurement_theta_min      3.644
_cell_measurement_theta_max      29.379

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

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             2444
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-27 -9 4 0.1446
27 9 -4 0.1446
-26 0 30 0.2046
-11 14 16 0.1247
11 -14 -16 0.1247
-13 15 -2 0.1208
13 -15 2 0.1208
-2 7 24 0.2402
2 -7 -24 0.2402
25 -5 -29 0.2013
-18 -14 15 0.1359
18 14 -15 0.1359

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.33
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_T_max  0.686
_shelx_estimated_absorpt_T_min   0.383
_shelx_estimated_absorpt_T_max   0.605

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0111622
_diffrn_orient_matrix_ub_12      -0.0442312
_diffrn_orient_matrix_ub_13      0.0115735
_diffrn_orient_matrix_ub_21      0.0293044
_diffrn_orient_matrix_ub_22      -0.0289664
_diffrn_orient_matrix_ub_23      0.012959
_diffrn_orient_matrix_ub_31      0.014089
_diffrn_orient_matrix_ub_32      0.0252336
_diffrn_orient_matrix_ub_33      0.0352053
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_number            23768
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.399
_diffrn_reflns_theta_max         29.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.885
_reflns_Friedel_coverage         0
_reflns_number_total             6710
_reflns_number_gt                5910
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2008)'
      G. M. Sheldrick, Acta Crystallogr., Sect. A: 
      Found. Crystallogr., 2008, 64, 112-122.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
   
The SQUEEZE/PLATON program has been used to model some disorder
of ethanol solvent.


The residual peak of 2.6 is due to residual electron density around special 
positions  because of Fourier truncation errors, also called 
Fourier truncation ripples. 
The nitrate counteranion is disordered by symmetry.


The following restraints of the bond lengths in the nitrate counteranion 
which is disordered by symmetry were applied:

DFIX     1.220   0.020 N01 O03
DFIX     1.220   0.020 N01 O01
DFIX     1.600   0.020 N01 O02

The anisotropic ellipsoids of the disorder atoms were 
elongated, so the SIMU/DELU restraints and EADP constraint 
commands in the SHELXL-2014 software were used.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+34.6389P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6710
_refine_ls_number_parameters     318
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.661
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.136

#----------------------------------------------------------------------------#
#                   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
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

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
C01 C 0.8273(2) 0.3554(5) 0.9340(3) 0.0503(13) Uani 1 1 d . . . . .
H01A H 0.8405 0.4291 0.9562 0.076 Uiso 1 1 calc R U . . .
H01B H 0.8182 0.3572 0.8839 0.076 Uiso 1 1 calc R U . . .
H01C H 0.8623 0.3026 0.9643 0.076 Uiso 1 1 calc R U . . .
C02 C 0.7682(2) 0.3209(4) 0.9304(3) 0.0435(11) Uani 1 1 d . . . . .
H02A H 0.7532 0.249 0.9045 0.052 Uiso 1 1 calc R U . . .
H02B H 0.7791 0.3105 0.9813 0.052 Uiso 1 1 calc R U . . .
N01 N 0.4959(5) 0.0141(11) 0.9414(6) 0.0718(15) Uani 0.5 1 d D U P . .
O01 O 0.5443(4) -0.0381(9) 0.9716(5) 0.0718(15) Uani 0.5 1 d D U P . .
O02 O 0.4974(4) 0.0690(9) 0.8975(5) 0.0718(15) Uani 0.5 1 d D U P . .
O03 O 0.4540(4) 0.0063(9) 0.9548(5) 0.0718(15) Uani 0.5 1 d D U P . .
O04 O 0.71663(13) 0.3999(3) 0.89273(16) 0.0321(6) Uani 1 1 d D . . . .
H4D H 0.3587(12) 0.383(5) 0.621(3) 0.048 Uiso 1 1 d D U . . .
H1D H 0.534(2) 0.116(4) 0.855(3) 0.048 Uiso 1 1 d D U . . .
H4E H 0.708(3) 0.399(5) 0.8498(15) 0.048 Uiso 1 1 d D U . . .
C1 C 0.61634(16) 0.1302(3) 0.78785(19) 0.0204(6) Uani 1 1 d . . . . .
C2 C 0.59934(18) 0.0863(3) 0.8351(2) 0.0243(7) Uani 1 1 d . . . . .
C3 C 0.6281(2) -0.0081(4) 0.8767(2) 0.0334(9) Uani 1 1 d . . . . .
H3 H 0.6175 -0.0341 0.9101 0.04 Uiso 1 1 calc R U . . .
C4 C 0.6731(2) -0.0645(4) 0.8687(3) 0.0376(10) Uani 1 1 d . . . . .
H4 H 0.6942 -0.1283 0.8979 0.045 Uiso 1 1 calc R U . . .
C5 C 0.68728(19) -0.0285(3) 0.8188(2) 0.0295(8) Uani 1 1 d . . . . .
H5 H 0.716 -0.0704 0.8119 0.035 Uiso 1 1 calc R U . . .
C6 C 0.65991(16) 0.0695(3) 0.7779(2) 0.0228(7) Uani 1 1 d . . . . .
C7 C 0.67374(17) 0.0936(3) 0.7229(2) 0.0234(7) Uani 1 1 d . . . . .
H7 H 0.6999 0.0424 0.7174 0.028 Uiso 1 1 calc R U . . .
C8 C 0.66335(19) 0.1950(3) 0.6228(2) 0.0241(7) Uani 1 1 d . . . . .
C9 C 0.7137(2) 0.1479(3) 0.6213(3) 0.0310(8) Uani 1 1 d . . . . .
H9 H 0.7445 0.1019 0.6608 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7190(2) 0.1685(4) 0.5618(3) 0.0349(9) Uani 1 1 d . . . . .
H10 H 0.7526 0.1345 0.5599 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6755(2) 0.2381(3) 0.5054(2) 0.0325(9) Uani 1 1 d . . . . .
H11 H 0.6801 0.2533 0.4655 0.039 Uiso 1 1 calc R U . . .
C12 C 0.6254(2) 0.2856(3) 0.5066(2) 0.0287(8) Uani 1 1 d . . . . .
H12 H 0.5956 0.3335 0.4676 0.034 Uiso 1 1 calc R U . . .
C13 C 0.61847(17) 0.2636(3) 0.5648(2) 0.0232(7) Uani 1 1 d . . . . .
C14 C 0.51544(18) 0.3458(3) 0.5161(2) 0.0256(7) Uani 1 1 d . . . . .
H14 H 0.5108 0.3491 0.4696 0.031 Uiso 1 1 calc R U . . .
C15 C 0.46166(17) 0.3834(3) 0.51918(19) 0.0229(7) Uani 1 1 d . . . . .
C16 C 0.40629(19) 0.4190(3) 0.4512(2) 0.0299(8) Uani 1 1 d . . . . .
H16 H 0.4084 0.4256 0.409 0.036 Uiso 1 1 calc R U . . .
C17 C 0.34939(19) 0.4442(3) 0.4453(2) 0.0303(8) Uani 1 1 d . . . . .
H17 H 0.313 0.47 0.3996 0.036 Uiso 1 1 calc R U . . .
C18 C 0.34536(18) 0.4315(3) 0.5072(2) 0.0259(7) Uani 1 1 d . . . . .
H18 H 0.3059 0.4469 0.5031 0.031 Uiso 1 1 calc R U . . .
C19 C 0.39883(17) 0.3969(3) 0.5734(2) 0.0216(7) Uani 1 1 d . . . . .
C20 C 0.45882(16) 0.3780(3) 0.58242(19) 0.0203(6) Uani 1 1 d . . . . .
N1 N 0.65348(15) 0.1792(3) 0.68052(18) 0.0231(6) Uani 1 1 d . . . . .
N2 N 0.56905(15) 0.3083(2) 0.57155(17) 0.0218(6) Uani 1 1 d . . . . .
O1 O 0.55233(13) 0.1456(2) 0.83567(15) 0.0248(5) Uani 1 1 d D . . . .
O2 O 0.58792(12) 0.2240(2) 0.75400(14) 0.0197(5) Uani 1 1 d . . . . .
O3 O 0.50817(11) 0.3515(2) 0.65011(13) 0.0196(5) Uani 1 1 d . . . . .
O4 O 0.39856(12) 0.3760(2) 0.63526(14) 0.0254(5) Uani 1 1 d D . . . .
O1W O 0.5 0.5079(3) 0.75 0.0295(8) Uani 1 2 d S T P . .
H1W H 0.482 0.5305 0.7699 0.044 Uiso 0.5 1 d R U P . .
Cl1 Cl 0.66697(4) 0.45114(8) 0.73029(5) 0.02847(19) Uani 1 1 d . . . . .
Zn1 Zn 0.59685(2) 0.30334(3) 0.67886(2) 0.01701(10) Uani 1 1 d . . . . .
Tb1 Tb 0.5 0.30478(2) 0.75 0.01714(8) Uani 1 2 d S T P . .



#----------------------------------------------------------------------------#
#                   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
C01 C02 1.482(7) . ?
C01 H01A 0.98 . ?
C01 H01B 0.98 . ?
C01 H01C 0.98 . ?
C02 O04 1.435(5) . ?
C02 H02A 0.99 . ?
C02 H02B 0.99 . ?
N01 O02 1.179(10) . ?
N01 O01 1.182(11) . ?
N01 O03 1.227(10) . ?
O01 O03 1.620(13) 5_657 ?
O03 O01 1.620(13) 5_657 ?
O04 H4E 0.830(19) . ?
C1 O2 1.324(4) . ?
C1 C2 1.410(5) . ?
C1 C6 1.417(5) . ?
C2 O1 1.374(4) . ?
C2 C3 1.385(5) . ?
C3 C4 1.398(6) . ?
C3 H3 0.95 . ?
C4 C5 1.380(6) . ?
C4 H4 0.95 . ?
C5 C6 1.409(5) . ?
C5 H5 0.95 . ?
C6 C7 1.443(5) . ?
C7 N1 1.288(5) . ?
C7 H7 0.95 . ?
C8 C9 1.387(5) . ?
C8 C13 1.400(5) . ?
C8 N1 1.416(5) . ?
C9 C10 1.389(6) . ?
C9 H9 0.95 . ?
C10 C11 1.382(7) . ?
C10 H10 0.95 . ?
C11 C12 1.381(6) . ?
C11 H11 0.95 . ?
C12 C13 1.390(5) . ?
C12 H12 0.95 . ?
C13 N2 1.419(5) . ?
C14 N2 1.284(5) . ?
C14 C15 1.444(5) . ?
C14 H14 0.95 . ?
C15 C20 1.413(5) . ?
C15 C16 1.415(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.95 . ?
C17 C18 1.409(6) . ?
C17 H17 0.95 . ?
C18 C19 1.375(5) . ?
C18 H18 0.95 . ?
C19 O4 1.368(4) . ?
C19 C20 1.406(5) . ?
C20 O3 1.329(4) . ?
N1 Zn1 2.043(3) . ?
N2 Zn1 2.030(3) . ?
O1 Tb1 2.486(3) . ?
O1 H1D 0.837(19) . ?
O2 Zn1 2.007(2) . ?
O2 Tb1 2.344(2) . ?
O3 Zn1 2.009(2) . ?
O3 Tb1 2.353(2) . ?
O4 Tb1 2.516(3) . ?
O4 H4D 0.858(19) . ?
O1W Tb1 2.459(4) . ?
O1W H1W 0.82 . ?
Cl1 Zn1 2.3064(9) . ?
Zn1 Tb1 3.4972(4) . ?
Tb1 O2 2.344(2) 6_657 ?
Tb1 O3 2.353(2) 6_657 ?
Tb1 O1 2.486(3) 6_657 ?
Tb1 O4 2.516(3) 6_657 ?
Tb1 Zn1 3.4971(4) 6_657 ?

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
C02 C01 H01A 109.5 . . ?
C02 C01 H01B 109.5 . . ?
H01A C01 H01B 109.5 . . ?
C02 C01 H01C 109.5 . . ?
H01A C01 H01C 109.5 . . ?
H01B C01 H01C 109.5 . . ?
O04 C02 C01 112.7(4) . . ?
O04 C02 H02A 109.1 . . ?
C01 C02 H02A 109.1 . . ?
O04 C02 H02B 109.1 . . ?
C01 C02 H02B 109.1 . . ?
H02A C02 H02B 107.8 . . ?
O02 N01 O01 105.9(9) . . ?
O02 N01 O03 130.1(11) . . ?
O01 N01 O03 124.0(9) . . ?
N01 O01 O03 83.4(8) . 5_657 ?
N01 O03 O01 130.6(9) . 5_657 ?
C02 O04 H4E 103(4) . . ?
O2 C1 C2 116.4(3) . . ?
O2 C1 C6 125.3(3) . . ?
C2 C1 C6 118.3(3) . . ?
O1 C2 C3 124.0(3) . . ?
O1 C2 C1 113.9(3) . . ?
C3 C2 C1 122.1(4) . . ?
C2 C3 C4 118.7(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 116.0(3) . . ?
C1 C6 C7 124.7(3) . . ?
N1 C7 C6 125.2(3) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C9 C8 C13 120.0(4) . . ?
C9 C8 N1 124.2(4) . . ?
C13 C8 N1 115.8(3) . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 N2 124.6(4) . . ?
C8 C13 N2 115.8(3) . . ?
N2 C14 C15 124.8(3) . . ?
N2 C14 H14 117.6 . . ?
C15 C14 H14 117.6 . . ?
C20 C15 C16 119.0(3) . . ?
C20 C15 C14 125.0(3) . . ?
C16 C15 C14 115.8(3) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O4 C19 C18 123.8(3) . . ?
O4 C19 C20 114.3(3) . . ?
C18 C19 C20 121.9(3) . . ?
O3 C20 C19 116.6(3) . . ?
O3 C20 C15 125.0(3) . . ?
C19 C20 C15 118.3(3) . . ?
C7 N1 C8 123.3(3) . . ?
C7 N1 Zn1 126.7(3) . . ?
C8 N1 Zn1 109.8(2) . . ?
C14 N2 C13 122.9(3) . . ?
C14 N2 Zn1 127.1(3) . . ?
C13 N2 Zn1 110.0(2) . . ?
C2 O1 Tb1 119.5(2) . . ?
C2 O1 H1D 118(4) . . ?
Tb1 O1 H1D 120(4) . . ?
C1 O2 Zn1 126.7(2) . . ?
C1 O2 Tb1 125.2(2) . . ?
Zn1 O2 Tb1 106.73(10) . . ?
C20 O3 Zn1 126.3(2) . . ?
C20 O3 Tb1 125.4(2) . . ?
Zn1 O3 Tb1 106.29(10) . . ?
C19 O4 Tb1 119.3(2) . . ?
C19 O4 H4D 104(4) . . ?
Tb1 O4 H4D 136(4) . . ?
Tb1 O1W H1W 109.5 . . ?
O2 Zn1 O3 78.35(10) . . ?
O2 Zn1 N2 145.63(11) . . ?
O3 Zn1 N2 90.94(11) . . ?
O2 Zn1 N1 90.95(11) . . ?
O3 Zn1 N1 147.25(12) . . ?
N2 Zn1 N1 80.57(13) . . ?
O2 Zn1 Cl1 111.74(8) . . ?
O3 Zn1 Cl1 109.05(8) . . ?
N2 Zn1 Cl1 102.63(9) . . ?
N1 Zn1 Cl1 103.68(9) . . ?
O2 Zn1 Tb1 39.94(7) . . ?
O3 Zn1 Tb1 40.23(7) . . ?
N2 Zn1 Tb1 128.70(9) . . ?
N1 Zn1 Tb1 128.89(9) . . ?
Cl1 Zn1 Tb1 107.43(3) . . ?
O2 Tb1 O2 130.70(12) 6_657 . ?
O2 Tb1 O3 65.37(8) 6_657 6_657 ?
O2 Tb1 O3 128.12(8) . 6_657 ?
O2 Tb1 O3 128.12(8) 6_657 . ?
O2 Tb1 O3 65.37(8) . . ?
O3 Tb1 O3 152.18(12) 6_657 . ?
O2 Tb1 O1W 114.65(6) 6_657 . ?
O2 Tb1 O1W 114.65(6) . . ?
O3 Tb1 O1W 76.09(6) 6_657 . ?
O3 Tb1 O1W 76.09(6) . . ?
O2 Tb1 O1 63.86(8) 6_657 6_657 ?
O2 Tb1 O1 78.11(9) . 6_657 ?
O3 Tb1 O1 126.83(8) 6_657 6_657 ?
O3 Tb1 O1 76.90(9) . 6_657 ?
O1W Tb1 O1 140.82(6) . 6_657 ?
O2 Tb1 O1 78.11(9) 6_657 . ?
O2 Tb1 O1 63.86(8) . . ?
O3 Tb1 O1 76.89(9) 6_657 . ?
O3 Tb1 O1 126.83(8) . . ?
O1W Tb1 O1 140.82(7) . . ?
O1 Tb1 O1 78.36(13) 6_657 . ?
O2 Tb1 O4 125.34(8) 6_657 6_657 ?
O2 Tb1 O4 72.99(9) . 6_657 ?
O3 Tb1 O4 63.55(8) 6_657 6_657 ?
O3 Tb1 O4 106.30(8) . 6_657 ?
O1W Tb1 O4 69.96(7) . 6_657 ?
O1 Tb1 O4 145.81(9) 6_657 6_657 ?
O1 Tb1 O4 72.79(9) . 6_657 ?
O2 Tb1 O4 72.99(9) 6_657 . ?
O2 Tb1 O4 125.34(8) . . ?
O3 Tb1 O4 106.30(8) 6_657 . ?
O3 Tb1 O4 63.55(8) . . ?
O1W Tb1 O4 69.95(7) . . ?
O1 Tb1 O4 72.79(9) 6_657 . ?
O1 Tb1 O4 145.82(9) . . ?
O4 Tb1 O4 139.91(13) 6_657 . ?
O2 Tb1 Zn1 33.33(6) 6_657 6_657 ?
O2 Tb1 Zn1 146.24(6) . 6_657 ?
O3 Tb1 Zn1 33.47(6) 6_657 6_657 ?
O3 Tb1 Zn1 146.78(6) . 6_657 ?
O1W Tb1 Zn1 90.286(7) . 6_657 ?
O1 Tb1 Zn1 97.15(6) 6_657 6_657 ?
O1 Tb1 Zn1 82.40(6) . 6_657 ?
O4 Tb1 Zn1 96.82(6) 6_657 6_657 ?
O4 Tb1 Zn1 83.38(6) . 6_657 ?
O2 Tb1 Zn1 146.24(6) 6_657 . ?
O2 Tb1 Zn1 33.33(6) . . ?
O3 Tb1 Zn1 146.78(6) 6_657 . ?
O3 Tb1 Zn1 33.47(6) . . ?
O1W Tb1 Zn1 90.286(7) . . ?
O1 Tb1 Zn1 82.40(6) 6_657 . ?
O1 Tb1 Zn1 97.15(6) . . ?
O4 Tb1 Zn1 83.38(6) 6_657 . ?
O4 Tb1 Zn1 96.82(6) . . ?
Zn1 Tb1 Zn1 179.428(13) 6_657 . ?

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
O02 N01 O01 O03 136.9(12) . . . 5_657 ?
O03 N01 O01 O03 -44.5(16) . . . 5_657 ?
O02 N01 O03 O01 -115.2(16) . . . 5_657 ?
O01 N01 O03 O01 67(2) . . . 5_657 ?
O2 C1 C2 O1 3.5(5) . . . . ?
C6 C1 C2 O1 -174.1(3) . . . . ?
O2 C1 C2 C3 -176.5(4) . . . . ?
C6 C1 C2 C3 5.9(6) . . . . ?
O1 C2 C3 C4 176.8(4) . . . . ?
C1 C2 C3 C4 -3.2(6) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C3 C4 C5 C6 3.9(7) . . . . ?
C4 C5 C6 C1 -1.1(6) . . . . ?
C4 C5 C6 C7 -174.7(4) . . . . ?
O2 C1 C6 C5 179.0(3) . . . . ?
C2 C1 C6 C5 -3.7(5) . . . . ?
O2 C1 C6 C7 -8.0(6) . . . . ?
C2 C1 C6 C7 169.4(3) . . . . ?
C5 C6 C7 N1 -179.6(4) . . . . ?
C1 C6 C7 N1 7.2(6) . . . . ?
C13 C8 C9 C10 -0.6(6) . . . . ?
N1 C8 C9 C10 179.8(4) . . . . ?
C8 C9 C10 C11 2.0(6) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C11 C12 C13 C8 1.4(6) . . . . ?
C11 C12 C13 N2 179.7(4) . . . . ?
C9 C8 C13 C12 -1.1(5) . . . . ?
N1 C8 C13 C12 178.5(3) . . . . ?
C9 C8 C13 N2 -179.6(3) . . . . ?
N1 C8 C13 N2 0.1(5) . . . . ?
N2 C14 C15 C20 -4.0(6) . . . . ?
N2 C14 C15 C16 -178.4(4) . . . . ?
C20 C15 C16 C17 -2.5(6) . . . . ?
C14 C15 C16 C17 172.2(4) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C16 C17 C18 C19 1.7(6) . . . . ?
C17 C18 C19 O4 -176.0(3) . . . . ?
C17 C18 C19 C20 2.9(6) . . . . ?
O4 C19 C20 O3 -5.2(5) . . . . ?
C18 C19 C20 O3 175.8(3) . . . . ?
O4 C19 C20 C15 171.9(3) . . . . ?
C18 C19 C20 C15 -7.1(5) . . . . ?
C16 C15 C20 O3 -176.4(3) . . . . ?
C14 C15 C20 O3 9.4(6) . . . . ?
C16 C15 C20 C19 6.8(5) . . . . ?
C14 C15 C20 C19 -167.5(4) . . . . ?
C6 C7 N1 C8 -174.2(3) . . . . ?
C6 C7 N1 Zn1 0.0(5) . . . . ?
C9 C8 N1 C7 -25.5(6) . . . . ?
C13 C8 N1 C7 154.9(3) . . . . ?
C9 C8 N1 Zn1 159.5(3) . . . . ?
C13 C8 N1 Zn1 -20.2(4) . . . . ?
C15 C14 N2 C13 174.5(3) . . . . ?
C15 C14 N2 Zn1 -5.8(6) . . . . ?
C12 C13 N2 C14 21.6(6) . . . . ?
C8 C13 N2 C14 -160.0(4) . . . . ?
C12 C13 N2 Zn1 -158.2(3) . . . . ?
C8 C13 N2 Zn1 20.2(4) . . . . ?
C3 C2 O1 Tb1 -175.3(3) . . . . ?
C1 C2 O1 Tb1 4.8(4) . . . . ?
C2 C1 O2 Zn1 -176.0(2) . . . . ?
C6 C1 O2 Zn1 1.5(5) . . . . ?
C2 C1 O2 Tb1 -11.3(4) . . . . ?
C6 C1 O2 Tb1 166.1(3) . . . . ?
C19 C20 O3 Zn1 172.7(2) . . . . ?
C15 C20 O3 Zn1 -4.1(5) . . . . ?
C19 C20 O3 Tb1 10.9(4) . . . . ?
C15 C20 O3 Tb1 -166.0(3) . . . . ?
C18 C19 O4 Tb1 177.2(3) . . . . ?
C20 C19 O4 Tb1 -1.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4D O04 0.858(19) 1.73(2) 2.584(4) 170(6) 6_657
O1 H1D O02 0.837(19) 1.72(2) 2.554(7) 174(6) .
O04 H4E Cl1 0.830(19) 2.29(3) 3.084(3) 160(6) .
C9 H9 Cl1 0.95 2.83 3.774(4) 175.3 8_647

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.250 0.250 248 29 ' '
2 1.000 0.250 0.750 248 29 ' '
3 0.000 0.750 0.250 248 29 ' '
4 0.500 0.750 0.750 248 29 ' '
_platon_squeeze_details          
;
The SQUEEZE/PLATON program has been used to model some disorder
of ethanol solvent.
;

####################################################################### 
# 
# 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_16-dinuclear-sm215c-rev1
_database_code_depnum_ccdc_archive 'CCDC 1409843'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_date             2015-08-11T12:56:53-00:00
_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_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H16 N5 O14 Sm Zn, C2 H6 O'
_chemical_formula_sum            'C22 H22 N5 O15 Sm Zn'
_chemical_formula_weight         812.16

#----------------------------------------------------------------------------#
#                   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                   9.7146(14)
_cell_length_b                   12.1476(13)
_cell_length_c                   12.9509(6)
_cell_angle_alpha                83.090(7)
_cell_angle_beta                 71.598(10)
_cell_angle_gamma                87.232(10)
_cell_volume                     1439.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3635
_cell_measurement_theta_min      3.505
_cell_measurement_theta_max      29.4475

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

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_F_000             802
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 2 0 0.0524
-2 -17 0 0.0416
2 17 0 0.0416
-12 -1 -14 0.1905
12 1 14 0.1895
13 -2 0 0.0524

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.787
_shelx_estimated_absorpt_T_min   0.272
_shelx_estimated_absorpt_T_max   0.799

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0165225
_diffrn_orient_matrix_ub_12      -0.0574825
_diffrn_orient_matrix_ub_13      0.0057544
_diffrn_orient_matrix_ub_21      0.0750558
_diffrn_orient_matrix_ub_22      0.0121438
_diffrn_orient_matrix_ub_23      -0.0169862
_diffrn_orient_matrix_ub_31      -0.0039258
_diffrn_orient_matrix_ub_32      0.0028662
_diffrn_orient_matrix_ub_33      0.0552395
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_number            11225
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_reflns_Friedel_coverage         0
_reflns_number_total             6696
_reflns_number_gt                5624
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2008)'
      G. M. Sheldrick, Acta Crystallogr., Sect. A: 
      Found. Crystallogr., 2008, 64, 112-122.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;

The SQUEEZE/PLATON program has been used to model some disorder
of solvent.

O1WA and O1WB were disordered over two sites with occupancies 0.50:0.50.  
C1A C2A and C1B C2B were disordered over two sites 
with occupancies 0.61:0.39

The following restraints of the bond lengths in the ethanol solvent 
which is disordered:
DFIX     1.380   0.005 C1A O1A
DFIX     1.450   0.010 C1B O1A
DFIX     1.520   0.010 C2B C1B

The anisotropic ellipsoids of the atoms disordered  were 
elongated, so the SIMU/DELU restraints and EADP constraint 
commands in the SHELXL2014 software were used.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6696
_refine_ls_number_parameters     419
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0772
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.932
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.134

#----------------------------------------------------------------------------#
#                   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
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
C2 C -0.0491(4) -0.2690(3) 1.5487(3) 0.0222(8) Uani 1 1 d . . . . .
C3 C -0.1261(4) -0.2582(3) 1.6559(3) 0.0245(9) Uani 1 1 d . . . . .
H3 H -0.2085 -0.3028 1.6931 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0814(5) -0.1809(3) 1.7091(3) 0.0277(9) Uani 1 1 d . . . . .
H4 H -0.1301 -0.1754 1.7845 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0327(5) -0.1126(3) 1.6535(3) 0.0307(10) Uani 1 1 d . . . . .
H5 H 0.0585 -0.0577 1.6902 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1128(5) -0.1215(3) 1.5432(3) 0.0256(9) Uani 1 1 d . . . . .
C7 C 0.0725(4) -0.2050(3) 1.4903(3) 0.0211(8) Uani 1 1 d . . . . .
C9 C 0.2216(5) -0.0376(3) 1.4895(3) 0.0275(9) Uani 1 1 d . . . . .
H9 H 0.2333 0.0178 1.5318 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3974(5) 0.0595(3) 1.3396(3) 0.0283(9) Uani 1 1 d . . . . .
C12 C 0.4600(5) 0.1216(3) 1.3953(4) 0.0355(11) Uani 1 1 d . . . . .
H12 H 0.443 0.1037 1.4717 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5481(5) 0.2105(3) 1.3387(4) 0.0399(12) Uani 1 1 d . . . . .
H13 H 0.5921 0.2528 1.3766 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5717(5) 0.2373(3) 1.2283(4) 0.0363(11) Uani 1 1 d . . . . .
H14 H 0.6299 0.2994 1.1911 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5116(4) 0.1750(3) 1.1707(4) 0.0306(10) Uani 1 1 d . . . . .
H15 H 0.5297 0.1938 1.0942 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4247(4) 0.0846(3) 1.2252(3) 0.0257(9) Uani 1 1 d . . . . .
C18 C 0.3339(4) 0.0407(3) 1.0845(3) 0.0207(8) Uani 1 1 d . . . . .
H18 H 0.3667 0.1114 1.0471 0.025 Uiso 1 1 calc R U . . .
C20 C 0.1874(4) -0.1279(3) 1.0852(3) 0.0167(7) Uani 1 1 d . . . . .
C21 C 0.2580(4) -0.0255(3) 1.0350(3) 0.0180(8) Uani 1 1 d . . . . .
C22 C 0.2439(4) 0.0182(3) 0.9327(3) 0.0256(9) Uani 1 1 d . . . . .
H22 H 0.288 0.087 0.8986 0.031 Uiso 1 1 calc R U . . .
C23 C 0.1690(5) -0.0356(3) 0.8818(3) 0.0288(10) Uani 1 1 d . . . . .
H23 H 0.1629 -0.0044 0.8125 0.035 Uiso 1 1 calc R U . . .
C24 C 0.1001(4) -0.1368(3) 0.9300(3) 0.0219(8) Uani 1 1 d . . . . .
H24 H 0.0478 -0.1741 0.8941 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1104(4) -0.1804(3) 1.0302(3) 0.0159(7) Uani 1 1 d . . . . .
N01 N -0.0996(4) -0.5435(2) 1.2790(3) 0.0229(7) Uani 1 1 d . . . . .
N02 N 0.2889(4) -0.4747(3) 1.2802(3) 0.0285(8) Uani 1 1 d . . . . .
N03 N -0.2341(4) -0.1976(3) 1.3126(3) 0.0294(8) Uani 1 1 d . . . . .
N10 N 0.3030(4) -0.0321(2) 1.3896(3) 0.0266(8) Uani 1 1 d . . . . .
N17 N 0.3609(3) 0.0120(2) 1.1753(3) 0.0217(7) Uani 1 1 d . . . . .
O01 O 0.0001(3) -0.4944(2) 1.1972(2) 0.0264(6) Uani 1 1 d . . . . .
O1 O -0.0877(3) -0.3423(2) 1.48797(19) 0.0209(6) Uani 1 1 d D . . . .
O1A O 0.9053(3) 0.6308(3) 0.9801(2) 0.0330(7) Uani 1 1 d D . . . .
O02 O -0.1609(3) -0.6248(2) 1.2700(2) 0.0307(7) Uani 1 1 d . . . . .
O03 O -0.1276(3) -0.5005(2) 1.3680(2) 0.0233(6) Uani 1 1 d . . . . .
O04 O 0.2891(3) -0.4002(2) 1.2029(2) 0.0422(9) Uani 1 1 d . . . . .
O05 O 0.1730(3) -0.4791(2) 1.36180(18) 0.0203(6) Uani 1 1 d . . . . .
O06 O 0.3902(3) -0.5366(3) 1.2786(3) 0.0518(10) Uani 1 1 d . . . . .
O07 O -0.1227(4) -0.1602(2) 1.3261(2) 0.0365(7) Uani 1 1 d . . . . .
O08 O -0.2224(3) -0.2927(2) 1.27914(19) 0.0230(6) Uani 1 1 d . . . . .
O8 O 0.1401(3) -0.22551(19) 1.38778(19) 0.0243(6) Uani 1 1 d . . . . .
O09 O -0.3488(4) -0.1443(2) 1.3300(2) 0.0416(8) Uani 1 1 d . . . . .
O19 O 0.1872(3) -0.1770(2) 1.1821(2) 0.0262(6) Uani 1 1 d . . . . .
O26 O 0.0454(3) -0.2777(2) 1.08784(19) 0.0195(6) Uani 1 1 d D . . . .
Zn2 Zn 0.29404(5) -0.13180(3) 1.27706(4) 0.02240(11) Uani 1 1 d D . . . .
Sm1 Sm 0.03553(2) -0.32857(2) 1.28474(2) 0.01764(7) Uani 1 1 d . . . . .
C1A_a C 0.7731(7) 0.5797(7) 1.0459(6) 0.0425(12) Uani 0.607(6) 1 d D U P A 1
H1A1_a H 0.7902 0.4987 1.0566 0.051 Uiso 0.607(6) 1 d R U P A 1
H1A2_a H 0.7441 0.6072 1.1188 0.051 Uiso 0.607(6) 1 d R U P A 1
C2A_a C 0.6481(8) 0.5979(7) 1.0017(6) 0.0425(12) Uani 0.607(6) 1 d . U P A 1
H2A1_a H 0.6178 0.676 1.0024 0.064 Uiso 0.607(6) 1 calc R U P A 1
H2A2_a H 0.5671 0.5511 1.0473 0.064 Uiso 0.607(6) 1 calc R U P A 1
H2A3_a H 0.6775 0.5785 0.9264 0.064 Uiso 0.607(6) 1 calc R U P A 1
C1B_b C 0.7533(9) 0.6270(9) 0.9987(10) 0.0425(12) Uani 0.393(6) 1 d D U P A 2
H1B1_b H 0.7313 0.6394 0.9286 0.051 Uiso 0.393(6) 1 d R U P A 2
H1B2_b H 0.703 0.6857 1.0443 0.051 Uiso 0.393(6) 1 d R U P A 2
C2B_b C 0.7083(13) 0.5140(9) 1.0580(9) 0.0425(12) Uani 0.393(6) 1 d D U P A 2
H2B1_b H 0.7496 0.4575 1.0084 0.064 Uiso 0.393(6) 1 calc R U P A 2
H2B2_b H 0.6023 0.5094 1.0828 0.064 Uiso 0.393(6) 1 calc R U P A 2
H2B3_b H 0.7439 0.5014 1.1214 0.064 Uiso 0.393(6) 1 calc R U P A 2
O1WA_a O 0.4826(6) -0.2298(5) 1.2148(5) 0.0207(9) Uani 0.500(5) 1 d D U P B 1
O1WB_b O 0.4456(6) -0.2437(5) 1.2833(5) 0.0207(9) Uani 0.500(5) 1 d . U P B 2
H1M H 0.952(4) 0.595(3) 0.928(3) 0.031 Uiso 1 1 d D U . . .
H2D H 0.518(5) -0.233(4) 1.267(3) 0.031 Uiso 1 1 d D U . . .
H2F H 0.439(3) -0.2875(17) 1.208(3) 0.031 Uiso 1 1 d D U . . .
H026 H 0.004(4) -0.309(3) 1.051(3) 0.031 Uiso 1 1 d D U . . .
H01 H -0.119(4) -0.397(2) 1.535(3) 0.031 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
C2 C3 1.372(5) . ?
C2 O1 1.392(4) . ?
C2 C7 1.398(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.95 . ?
C4 C5 1.370(6) . ?
C4 H4 0.95 . ?
C5 C6 1.408(5) . ?
C5 H5 0.95 . ?
C6 C7 1.424(5) . ?
C6 C9 1.453(5) . ?
C7 O8 1.330(4) . ?
C9 N10 1.281(5) . ?
C9 H9 0.95 . ?
C11 C12 1.382(6) . ?
C11 C16 1.418(6) . ?
C11 N10 1.431(5) . ?
C12 C13 1.392(6) . ?
C12 H12 0.95 . ?
C13 C14 1.375(7) . ?
C13 H13 0.95 . ?
C14 C15 1.388(6) . ?
C14 H14 0.95 . ?
C15 C16 1.394(5) . ?
C15 H15 0.95 . ?
C16 N17 1.423(5) . ?
C18 N17 1.289(5) . ?
C18 C21 1.442(5) . ?
C18 H18 0.95 . ?
C20 O19 1.323(4) . ?
C20 C25 1.403(5) . ?
C20 C21 1.431(5) . ?
C21 C22 1.412(5) . ?
C22 C23 1.358(6) . ?
C22 H22 0.95 . ?
C23 C24 1.407(5) . ?
C23 H23 0.95 . ?
C24 C25 1.373(5) . ?
C24 H24 0.95 . ?
C25 O26 1.384(4) . ?
N01 O02 1.213(4) . ?
N01 O03 1.268(4) . ?
N01 O01 1.293(4) . ?
N01 Sm1 2.997(3) . ?
N02 O06 1.206(4) . ?
N02 O04 1.265(4) . ?
N02 O05 1.277(4) . ?
N02 Sm1 2.954(4) . ?
N03 O09 1.232(4) . ?
N03 O07 1.262(4) . ?
N03 O08 1.270(4) . ?
N03 Sm1 2.943(4) . ?
N10 Zn2 2.028(3) . ?
N17 Zn2 2.055(3) . ?
O01 Sm1 2.515(2) . ?
O1 Sm1 2.513(2) . ?
O1 H01 0.839(18) . ?
O1A C1A_a 1.421(4) . ?
O1A C1B_b 1.421(8) . ?
O1A H1M 0.846(19) . ?
O03 Sm1 2.595(2) . ?
O04 Sm1 2.513(3) . ?
O05 Sm1 2.508(3) . ?
O07 Sm1 2.505(3) . ?
O08 Sm1 2.544(3) . ?
O8 Zn2 2.002(2) . ?
O8 Sm1 2.400(2) . ?
O19 Zn2 1.978(3) . ?
O19 Sm1 2.401(2) . ?
O26 Sm1 2.523(2) . ?
O26 H026 0.840(19) . ?
Zn2 O1WB_b 1.970(6) . ?
Zn2 O1WA_a 2.124(6) . ?
Zn2 Sm1 3.5206(6) . ?
C1A_a C2A_a 1.495(11) . ?
C1A_a H1A1_a 0.99 . ?
C1A_a H1A2_a 0.99 . ?
C2A_a H2A1_a 0.98 . ?
C2A_a H2A2_a 0.98 . ?
C2A_a H2A3_a 0.98 . ?
C1B_b C2B_b 1.502(9) . ?
C1B_b H1B1_b 0.99 . ?
C1B_b H1B2_b 0.99 . ?
C2B_b H2B1_b 0.98 . ?
C2B_b H2B2_b 0.98 . ?
C2B_b H2B3_b 0.98 . ?
O1WA_a H2D 0.847(19) . ?
O1WA_a H2F 0.864(18) . ?
O1WB_b H2D 0.68(4) . ?
O1WB_b H2F 1.19(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C2 O1 122.9(3) . . ?
C3 C2 C7 122.8(4) . . ?
O1 C2 C7 114.3(3) . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 117.9(4) . . ?
C5 C6 C9 116.9(4) . . ?
C7 C6 C9 124.9(3) . . ?
O8 C7 C2 117.0(3) . . ?
O8 C7 C6 124.9(3) . . ?
C2 C7 C6 118.1(3) . . ?
N10 C9 C6 125.3(4) . . ?
N10 C9 H9 117.3 . . ?
C6 C9 H9 117.3 . . ?
C12 C11 C16 120.3(4) . . ?
C12 C11 N10 124.5(4) . . ?
C16 C11 N10 115.2(3) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 119.0(4) . . ?
C15 C16 N17 125.4(4) . . ?
C11 C16 N17 115.6(3) . . ?
N17 C18 C21 125.5(3) . . ?
N17 C18 H18 117.3 . . ?
C21 C18 H18 117.3 . . ?
O19 C20 C25 116.6(3) . . ?
O19 C20 C21 124.6(3) . . ?
C25 C20 C21 118.8(3) . . ?
C22 C21 C20 117.7(3) . . ?
C22 C21 C18 117.3(3) . . ?
C20 C21 C18 124.8(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 O26 124.5(3) . . ?
C24 C25 C20 122.3(3) . . ?
O26 C25 C20 113.3(3) . . ?
O02 N01 O03 123.2(3) . . ?
O02 N01 O01 121.7(3) . . ?
O03 N01 O01 115.1(3) . . ?
O02 N01 Sm1 173.6(2) . . ?
O03 N01 Sm1 59.49(16) . . ?
O01 N01 Sm1 56.03(16) . . ?
O06 N02 O04 123.3(3) . . ?
O06 N02 O05 121.8(3) . . ?
O04 N02 O05 114.9(3) . . ?
O06 N02 Sm1 178.3(3) . . ?
O04 N02 Sm1 57.6(2) . . ?
O05 N02 Sm1 57.39(18) . . ?
O09 N03 O07 121.9(3) . . ?
O09 N03 O08 121.2(4) . . ?
O07 N03 O08 116.9(4) . . ?
O09 N03 Sm1 176.7(2) . . ?
O07 N03 Sm1 57.6(2) . . ?
O08 N03 Sm1 59.4(2) . . ?
C9 N10 C11 121.8(3) . . ?
C9 N10 Zn2 126.3(3) . . ?
C11 N10 Zn2 111.2(3) . . ?
C18 N17 C16 123.0(3) . . ?
C18 N17 Zn2 125.6(3) . . ?
C16 N17 Zn2 110.9(2) . . ?
N01 O01 Sm1 98.72(19) . . ?
C2 O1 Sm1 119.0(2) . . ?
C2 O1 H01 102(3) . . ?
Sm1 O1 H01 132(3) . . ?
C1A_a O1A H1M 113(3) . . ?
C1B_b O1A H1M 112(3) . . ?
N01 O03 Sm1 95.61(19) . . ?
N02 O04 Sm1 97.3(2) . . ?
N02 O05 Sm1 97.2(2) . . ?
N03 O07 Sm1 97.2(2) . . ?
N03 O08 Sm1 95.1(2) . . ?
C7 O8 Zn2 125.8(2) . . ?
C7 O8 Sm1 123.8(2) . . ?
Zn2 O8 Sm1 105.87(10) . . ?
C20 O19 Zn2 127.3(2) . . ?
C20 O19 Sm1 125.7(2) . . ?
Zn2 O19 Sm1 106.63(10) . . ?
C25 O26 Sm1 120.5(2) . . ?
C25 O26 H026 111(3) . . ?
Sm1 O26 H026 128(3) . . ?
O1WB_b Zn2 O19 108.77(19) . . ?
O1WB_b Zn2 O8 92.01(18) . . ?
O19 Zn2 O8 79.88(10) . . ?
O1WB_b Zn2 N10 102.52(19) . . ?
O19 Zn2 N10 147.87(13) . . ?
O8 Zn2 N10 92.13(12) . . ?
O1WB_b Zn2 N17 116.52(19) . . ?
O19 Zn2 N17 91.55(11) . . ?
O8 Zn2 N17 151.42(12) . . ?
N10 Zn2 N17 80.70(12) . . ?
O19 Zn2 O1WA_a 96.29(18) . . ?
O8 Zn2 O1WA_a 109.82(17) . . ?
N10 Zn2 O1WA_a 115.60(19) . . ?
N17 Zn2 O1WA_a 98.14(18) . . ?
O1WB_b Zn2 Sm1 94.16(17) . . ?
O19 Zn2 Sm1 40.80(7) . . ?
O8 Zn2 Sm1 40.97(7) . . ?
N10 Zn2 Sm1 130.98(10) . . ?
N17 Zn2 Sm1 131.12(9) . . ?
O1WA_a Zn2 Sm1 97.59(15) . . ?
O8 Sm1 O19 64.31(8) . . ?
O8 Sm1 O07 74.03(9) . . ?
O19 Sm1 O07 75.73(10) . . ?
O8 Sm1 O05 79.20(8) . . ?
O19 Sm1 O05 112.66(9) . . ?
O07 Sm1 O05 144.63(8) . . ?
O8 Sm1 O1 63.22(8) . . ?
O19 Sm1 O1 123.74(8) . . ?
O07 Sm1 O1 71.84(9) . . ?
O05 Sm1 O1 75.66(8) . . ?
O8 Sm1 O04 85.20(10) . . ?
O19 Sm1 O04 70.92(9) . . ?
O07 Sm1 O04 145.90(9) . . ?
O05 Sm1 O04 50.52(8) . . ?
O1 Sm1 O04 122.25(10) . . ?
O8 Sm1 O01 155.81(9) . . ?
O19 Sm1 O01 121.95(9) . . ?
O07 Sm1 O01 129.43(9) . . ?
O05 Sm1 O01 77.02(9) . . ?
O1 Sm1 O01 114.20(8) . . ?
O04 Sm1 O01 76.36(10) . . ?
O8 Sm1 O26 125.99(8) . . ?
O19 Sm1 O26 62.16(8) . . ?
O07 Sm1 O26 86.55(9) . . ?
O05 Sm1 O26 128.33(8) . . ?
O1 Sm1 O26 153.55(9) . . ?
O04 Sm1 O26 84.18(10) . . ?
O01 Sm1 O26 68.07(8) . . ?
O8 Sm1 O08 122.10(9) . . ?
O19 Sm1 O08 109.64(8) . . ?
O07 Sm1 O08 50.58(9) . . ?
O05 Sm1 O08 137.66(8) . . ?
O1 Sm1 O08 82.67(8) . . ?
O04 Sm1 O08 150.85(10) . . ?
O01 Sm1 O08 79.52(9) . . ?
O26 Sm1 O08 71.69(8) . . ?
O8 Sm1 O03 123.95(8) . . ?
O19 Sm1 O03 171.60(8) . . ?
O07 Sm1 O03 107.18(9) . . ?
O05 Sm1 O03 69.75(8) . . ?
O1 Sm1 O03 64.48(8) . . ?
O04 Sm1 O03 106.84(8) . . ?
O01 Sm1 O03 50.03(8) . . ?
O26 Sm1 O03 109.81(8) . . ?
O08 Sm1 O03 68.14(8) . . ?
O8 Sm1 N03 97.69(9) . . ?
O19 Sm1 N03 93.55(10) . . ?
O07 Sm1 N03 25.18(9) . . ?
O05 Sm1 N03 148.23(8) . . ?
O1 Sm1 N03 74.85(9) . . ?
O04 Sm1 N03 161.25(9) . . ?
O01 Sm1 N03 104.82(10) . . ?
O26 Sm1 N03 79.13(9) . . ?
O08 Sm1 N03 25.45(8) . . ?
O03 Sm1 N03 86.99(9) . . ?
O8 Sm1 N02 82.01(10) . . ?
O19 Sm1 N02 92.07(9) . . ?
O07 Sm1 N02 155.93(10) . . ?
O05 Sm1 N02 25.39(8) . . ?
O1 Sm1 N02 99.45(9) . . ?
O04 Sm1 N02 25.14(8) . . ?
O01 Sm1 N02 74.64(10) . . ?
O26 Sm1 N02 106.27(9) . . ?
O08 Sm1 N02 152.53(8) . . ?
O03 Sm1 N02 87.90(8) . . ?
N03 Sm1 N02 173.60(8) . . ?
O1A C1A_a C2A_a 115.9(6) . . ?
O1A C1A_a H1A1_a 108.6 . . ?
C2A_a C1A_a H1A1_a 107.7 . . ?
O1A C1A_a H1A2_a 108.7 . . ?
C2A_a C1A_a H1A2_a 107.9 . . ?
H1A1_a C1A_a H1A2_a 107.7 . . ?
C1A_a C2A_a H2A1_a 109.5 . . ?
C1A_a C2A_a H2A2_a 109.5 . . ?
H2A1_a C2A_a H2A2_a 109.5 . . ?
C1A_a C2A_a H2A3_a 109.5 . . ?
H2A1_a C2A_a H2A3_a 109.5 . . ?
H2A2_a C2A_a H2A3_a 109.5 . . ?
O1A C1B_b C2B_b 105.1(8) . . ?
O1A C1B_b H1B1_b 110.6 . . ?
C2B_b C1B_b H1B1_b 112.2 . . ?
O1A C1B_b H1B2_b 110.3 . . ?
C2B_b C1B_b H1B2_b 110.7 . . ?
H1B1_b C1B_b H1B2_b 107.9 . . ?
C1B_b C2B_b H2B1_b 109.5 . . ?
C1B_b C2B_b H2B2_b 109.5 . . ?
H2B1_b C2B_b H2B2_b 109.5 . . ?
C1B_b C2B_b H2B3_b 109.5 . . ?
H2B1_b C2B_b H2B3_b 109.5 . . ?
H2B2_b C2B_b H2B3_b 109.5 . . ?
Zn2 O1WA_a H2D 100(3) . . ?
Zn2 O1WA_a H2F 97.3(15) . . ?
H2D O1WA_a H2F 118(4) . . ?
Zn2 O1WB_b H2D 124(4) . . ?
Zn2 O1WB_b H2F 95.3(13) . . ?
H2D O1WB_b H2F 100(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -178.5(3) . . . . ?
C7 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 3.6(6) . . . . ?
C3 C4 C5 C6 -3.2(6) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C4 C5 C6 C9 173.9(4) . . . . ?
C3 C2 C7 O8 178.2(3) . . . . ?
O1 C2 C7 O8 -3.4(5) . . . . ?
C3 C2 C7 C6 -3.4(5) . . . . ?
O1 C2 C7 C6 175.0(3) . . . . ?
C5 C6 C7 O8 -178.1(3) . . . . ?
C9 C6 C7 O8 8.1(6) . . . . ?
C5 C6 C7 C2 3.6(5) . . . . ?
C9 C6 C7 C2 -170.2(4) . . . . ?
C5 C6 C9 N10 -179.2(4) . . . . ?
C7 C6 C9 N10 -5.3(6) . . . . ?
C16 C11 C12 C13 1.2(6) . . . . ?
N10 C11 C12 C13 -178.7(4) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C14 C15 C16 C11 1.1(6) . . . . ?
C14 C15 C16 N17 -177.8(4) . . . . ?
C12 C11 C16 C15 -2.1(6) . . . . ?
N10 C11 C16 C15 177.8(3) . . . . ?
C12 C11 C16 N17 176.9(4) . . . . ?
N10 C11 C16 N17 -3.2(5) . . . . ?
O19 C20 C21 C22 -177.9(3) . . . . ?
C25 C20 C21 C22 1.0(5) . . . . ?
O19 C20 C21 C18 -2.6(6) . . . . ?
C25 C20 C21 C18 176.3(3) . . . . ?
N17 C18 C21 C22 -177.5(4) . . . . ?
N17 C18 C21 C20 7.2(6) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C18 C21 C22 C23 -177.1(4) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 O26 178.5(3) . . . . ?
C23 C24 C25 C20 -0.3(6) . . . . ?
O19 C20 C25 C24 178.8(3) . . . . ?
C21 C20 C25 C24 -0.2(5) . . . . ?
O19 C20 C25 O26 -0.1(5) . . . . ?
C21 C20 C25 O26 -179.1(3) . . . . ?
C6 C9 N10 C11 173.6(4) . . . . ?
C6 C9 N10 Zn2 4.3(6) . . . . ?
C12 C11 N10 C9 29.6(6) . . . . ?
C16 C11 N10 C9 -150.3(4) . . . . ?
C12 C11 N10 Zn2 -159.6(4) . . . . ?
C16 C11 N10 Zn2 20.5(4) . . . . ?
C21 C18 N17 C16 -174.2(3) . . . . ?
C21 C18 N17 Zn2 -3.3(5) . . . . ?
C15 C16 N17 C18 -24.4(6) . . . . ?
C11 C16 N17 C18 156.7(4) . . . . ?
C15 C16 N17 Zn2 163.5(3) . . . . ?
C11 C16 N17 Zn2 -15.4(4) . . . . ?
O02 N01 O01 Sm1 172.9(3) . . . . ?
O03 N01 O01 Sm1 -7.1(3) . . . . ?
C3 C2 O1 Sm1 169.1(3) . . . . ?
C7 C2 O1 Sm1 -9.3(4) . . . . ?
O02 N01 O03 Sm1 -173.2(3) . . . . ?
O01 N01 O03 Sm1 6.9(3) . . . . ?
O06 N02 O04 Sm1 178.3(4) . . . . ?
O05 N02 O04 Sm1 -2.4(3) . . . . ?
O06 N02 O05 Sm1 -178.3(3) . . . . ?
O04 N02 O05 Sm1 2.4(3) . . . . ?
O09 N03 O07 Sm1 176.1(3) . . . . ?
O08 N03 O07 Sm1 -4.5(3) . . . . ?
O09 N03 O08 Sm1 -176.2(3) . . . . ?
O07 N03 O08 Sm1 4.4(3) . . . . ?
C2 C7 O8 Zn2 168.9(2) . . . . ?
C6 C7 O8 Zn2 -9.4(5) . . . . ?
C2 C7 O8 Sm1 16.0(4) . . . . ?
C6 C7 O8 Sm1 -162.3(3) . . . . ?
C25 C20 O19 Zn2 175.7(2) . . . . ?
C21 C20 O19 Zn2 -5.4(5) . . . . ?
C25 C20 O19 Sm1 -11.2(4) . . . . ?
C21 C20 O19 Sm1 167.7(3) . . . . ?
C24 C25 O26 Sm1 -168.7(3) . . . . ?
C20 C25 O26 Sm1 10.3(4) . . . . ?
C1B_b O1A C1A_a C2A_a 14.7(10) . . . . ?
C1A_a O1A C1B_b C2B_b -23.0(9) . . . . ?




# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 79 17 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_15a-dinuclear-dy257-rev1
_database_code_depnum_ccdc_archive 'CCDC 1409844'
_audit_update_record             
;
2015-08-13 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_date             2015-08-10T12:10:40-00:00
_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_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C22 H20 Cl Dy N4 O11 Zn, 3(C2 H6 O)'
_chemical_formula_sum            'C28 H38 Cl Dy N4 O14 Zn'
_chemical_formula_weight         917.94

#----------------------------------------------------------------------------#
#                   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                   11.4819(9)
_cell_length_b                   13.1424(9)
_cell_length_c                   13.8087(10)
_cell_angle_alpha                71.062(6)
_cell_angle_beta                 77.213(6)
_cell_angle_gamma                80.759(6)
_cell_volume                     1913.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3986
_cell_measurement_theta_min      3.3697
_cell_measurement_theta_max      29.4912

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

_exptl_crystal_description       prism
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             918
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 17 0.074
3 0 -17 0.074
-3 -19 -6 0.2231
3 19 6 0.2231
12 -1 14 0.0416
-12 1 -14 0.0416

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.699
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_T_max  0.82
_shelx_estimated_absorpt_T_min   0.376
_shelx_estimated_absorpt_T_max   0.813

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

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      -0.0580912
_diffrn_orient_matrix_ub_12      0.0011357
_diffrn_orient_matrix_ub_13      0.031024
_diffrn_orient_matrix_ub_21      -0.0257556
_diffrn_orient_matrix_ub_22      0.0184567
_diffrn_orient_matrix_ub_23      -0.0456045
_diffrn_orient_matrix_ub_31      -0.0035077
_diffrn_orient_matrix_ub_32      -0.0542608
_diffrn_orient_matrix_ub_33      0.0026538
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.096
_diffrn_reflns_number            15475
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.841
_reflns_Friedel_coverage         0
_reflns_number_total             8954
_reflns_number_gt                7056
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2008)'
      G. M. Sheldrick, Acta Crystallogr., Sect. A: 
      Found. Crystallogr., 2008, 64, 112-122.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;


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

_atom_sites_solution_hydrogens   mixed

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

_refine_special_details          
;
C1A, C2A and C1B, C2B were disordered 
over two sites with occupancies 0.57:0.43

The residual peak of 3.6 is due to residual electron density close to 
heavy atoms because of Fourier truncation errors, also called 
Fourier truncation ripples

The anisotropic ellipsoids of the disorder atoms were 
elongated, so the SIMU/DELU restraints and EADP constraint 
commands in the SHELXL-2014 software were used.

The following restraints of the bond lengths in the 
solvent molecule which is disordered.

DFIX     1.420   0.020 O08 C1B
DFIX     1.460   0.020 O08 C1A
DFIX     1.520   0.020 C2B C1B
DFIX     1.540   0.020 C1A C2A

The SQUEEZE/PLATON program has been used to model some disorder
of ethanol solvent.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+1.3299P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8954
_refine_ls_number_parameters     448
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.671
_refine_diff_density_min         -2.196
_refine_diff_density_rms         0.21

#----------------------------------------------------------------------------#
#                   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
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'
Zn Zn 0.2839 1.4301 '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'
Cl Cl 0.1484 0.1585 '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
C01 C 0.5142(7) 0.9063(7) 0.8652(7) 0.039(2) Uani 1 1 d D . . . .
H01A H 0.4878 0.9208 0.798 0.047 Uiso 1 1 calc R U . . .
H01B H 0.4851 0.9697 0.8908 0.047 Uiso 1 1 calc R U . . .
C02 C 0.4615(9) 0.8106(8) 0.9404(10) 0.065(3) Uani 1 1 d . . . . .
H02A H 0.4871 0.7485 0.9138 0.098 Uiso 1 1 calc R U . . .
H02B H 0.3738 0.8238 0.9511 0.098 Uiso 1 1 calc R U . . .
H02C H 0.4883 0.7956 1.0068 0.098 Uiso 1 1 calc R U . . .
C2 C 0.9396(6) 1.0235(5) 0.6765(5) 0.0149(13) Uani 1 1 d . . . . .
C3 C 0.9958(6) 1.1142(5) 0.6163(5) 0.0197(14) Uani 1 1 d . . . . .
H3 H 0.9747 1.1553 0.551 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0853(7) 1.1448(5) 0.6540(5) 0.0218(15) Uani 1 1 d . . . . .
H4 H 1.1261 1.2064 0.613 0.026 Uiso 1 1 calc R U . . .
C05 C 0.7091(7) 1.0811(6) 0.4264(6) 0.0276(16) Uani 1 1 d . . . . .
H05A H 0.6306 1.0672 0.4731 0.033 Uiso 1 1 calc R U . . .
H05B H 0.7466 1.0123 0.4134 0.033 Uiso 1 1 calc R U . . .
C5 C 1.1141(6) 1.0865(5) 0.7492(5) 0.0211(14) Uani 1 1 d . . . . .
H5 H 1.175 1.1081 0.7729 0.025 Uiso 1 1 calc R U . . .
C06 C 0.6896(8) 1.1642(7) 0.3241(7) 0.039(2) Uani 1 1 d . . . . .
H06A H 0.6502 1.2316 0.3371 0.059 Uiso 1 1 calc R U . . .
H06B H 0.6387 1.1369 0.2915 0.059 Uiso 1 1 calc R U . . .
H06C H 0.7671 1.1778 0.2777 0.059 Uiso 1 1 calc R U . . .
C6 C 1.0547(6) 0.9947(5) 0.8125(5) 0.0141(12) Uani 1 1 d . . . . .
C07 C 0.4451(8) 0.7254(6) 0.4260(7) 0.038(2) Uani 1 1 d . . . . .
H07A H 0.5039 0.6635 0.4179 0.046 Uiso 1 1 calc R U . . .
H07B H 0.4528 0.7402 0.4901 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9641(6) 0.9652(5) 0.7745(5) 0.0155(13) Uani 1 1 d . . . . .
C08 C 0.4749(9) 0.8214(8) 0.3356(7) 0.046(2) Uani 1 1 d . . . . .
H08A H 0.4753 0.805 0.2712 0.07 Uiso 1 1 calc R U . . .
H08B H 0.5543 0.8405 0.3347 0.07 Uiso 1 1 calc R U . . .
H08C H 0.4148 0.8822 0.3413 0.07 Uiso 1 1 calc R U . . .
C9 C 1.0943(6) 0.9347(5) 0.9096(5) 0.0148(13) Uani 1 1 d . . . . .
H9 H 1.165 0.9537 0.9218 0.018 Uiso 1 1 calc R U . . .
C11 C 1.0855(6) 0.7959(5) 1.0729(5) 0.0148(13) Uani 1 1 d . . . . .
C12 C 1.1680(6) 0.8319(5) 1.1124(5) 0.0199(14) Uani 1 1 d . . . . .
H12 H 1.198 0.9001 1.077 0.024 Uiso 1 1 calc R U . . .
C13 C 1.2056(7) 0.7666(6) 1.2042(6) 0.0263(17) Uani 1 1 d . . . . .
H13 H 1.2607 0.791 1.2319 0.032 Uiso 1 1 calc R U . . .
C14 C 1.1636(7) 0.6673(6) 1.2548(6) 0.0253(16) Uani 1 1 d . . . . .
H14 H 1.1921 0.6225 1.3159 0.03 Uiso 1 1 calc R U . . .
C15 C 1.0800(7) 0.6316(5) 1.2175(6) 0.0242(16) Uani 1 1 d . . . . .
H15 H 1.0491 0.5639 1.2543 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0415(6) 0.6953(5) 1.1260(5) 0.0178(14) Uani 1 1 d . . . . .
C18 C 0.9294(6) 0.5690(5) 1.1037(5) 0.0177(14) Uani 1 1 d . . . . .
H18 H 0.9681 0.5144 1.1539 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8017(6) 0.6015(5) 0.9669(5) 0.0150(13) Uani 1 1 d . . . . .
C21 C 0.8457(6) 0.5361(5) 1.0556(5) 0.0181(14) Uani 1 1 d . . . . .
C22 C 0.8194(6) 0.4281(5) 1.0960(5) 0.0208(14) Uani 1 1 d . . . . .
H22 H 0.8516 0.3817 1.1546 0.025 Uiso 1 1 calc R U . . .
C23 C 0.7465(6) 0.3885(5) 1.0512(5) 0.0228(15) Uani 1 1 d . . . . .
H23 H 0.7271 0.3159 1.0806 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7017(7) 0.4553(5) 0.9630(5) 0.0219(15) Uani 1 1 d . . . . .
H24 H 0.6513 0.4286 0.9327 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7312(6) 0.5591(5) 0.9209(5) 0.0201(14) Uani 1 1 d . . . . .
N01 N 1.0227(5) 0.6923(4) 0.6687(5) 0.0207(12) Uani 1 1 d . . . . .
N02 N 0.6765(5) 0.8147(5) 0.5890(4) 0.0225(13) Uani 1 1 d . . . . .
N10 N 1.0403(5) 0.8568(4) 0.9813(4) 0.0144(11) Uani 1 1 d . . . . .
N17 N 0.9537(5) 0.6671(4) 1.0823(4) 0.0164(11) Uani 1 1 d . . . . .
O01 O 1.0064(4) 0.7941(3) 0.6499(4) 0.0187(10) Uani 1 1 d . . . . .
O1 O 0.8502(4) 0.9840(3) 0.6479(3) 0.0170(5) Uani 1 1 d D . . . .
O02 O 0.9388(4) 0.6409(3) 0.7314(4) 0.0240(11) Uani 1 1 d . . . . .
O03 O 1.1155(5) 0.6479(4) 0.6307(5) 0.0369(14) Uani 1 1 d . . . . .
O04 O 0.7803(4) 0.7642(4) 0.5945(4) 0.0260(11) Uani 1 1 d . . . . .
O05 O 0.6322(5) 0.8607(4) 0.6611(4) 0.0305(12) Uani 1 1 d . . . . .
O06 O 0.6231(5) 0.8212(4) 0.5203(4) 0.0341(13) Uani 1 1 d . . . . .
O07 O 0.6445(4) 0.8921(4) 0.8489(4) 0.0225(10) Uani 1 1 d D . . . .
O08 O 0.5943(5) 0.5623(4) 0.7216(4) 0.0331(13) Uani 1 1 d D . . . .
O8 O 0.9032(4) 0.8792(3) 0.8269(3) 0.0170(5) Uani 1 1 d . . . . .
O09 O 0.7851(4) 1.1171(4) 0.4772(4) 0.0239(11) Uani 1 1 d D . . . .
O010 O 0.3280(5) 0.6964(5) 0.4380(5) 0.0397(14) Uani 1 1 d D . . . .
O19 O 0.8237(4) 0.7040(3) 0.9193(3) 0.0170(5) Uani 1 1 d . . . . .
O26 O 0.6949(4) 0.6320(3) 0.8324(3) 0.0170(5) Uani 1 1 d D . . . .
Zn1 Zn 0.88326(7) 0.80139(5) 0.98084(6) 0.01370(17) Uani 1 1 d . . . . .
Dy1 Dy 0.79821(3) 0.79962(2) 0.75317(2) 0.01403(10) Uani 1 1 d . . . . .
Cl1 Cl 0.71664(15) 0.88595(13) 1.05543(13) 0.0219(3) Uani 1 1 d . . . . .
C1A_a C 0.4763(12) 0.5355(12) 0.7425(14) 0.041(2) Uani 0.566(11) 1 d D U P A 1
H1A1_a H 0.4438 0.5579 0.6773 0.049 Uiso 0.566(11) 1 d R U P A 1
H1A2_a H 0.4254 0.5748 0.7895 0.049 Uiso 0.566(11) 1 d R U P A 1
C2A_a C 0.4734(14) 0.4159(11) 0.7940(12) 0.041(2) Uani 0.566(11) 1 d D U P A 1
H2A1_a H 0.5127 0.3773 0.7436 0.062 Uiso 0.566(11) 1 calc R U P A 1
H2A2_a H 0.39 0.3989 0.8189 0.062 Uiso 0.566(11) 1 calc R U P A 1
H2A3_a H 0.5158 0.3936 0.853 0.062 Uiso 0.566(11) 1 calc R U P A 1
C1B_b C 0.5023(16) 0.4878(18) 0.7708(16) 0.041(2) Uani 0.434(11) 1 d D U P A 2
H1B1_b H 0.4631 0.4978 0.839 0.049 Uiso 0.434(11) 1 d R U P A 2
H1B2_b H 0.5419 0.4132 0.7835 0.049 Uiso 0.434(11) 1 d R U P A 2
C2B_b C 0.4054(16) 0.4981(17) 0.7066(16) 0.041(2) Uani 0.434(11) 1 d D U P A 2
H2B1_b H 0.3508 0.5633 0.708 0.062 Uiso 0.434(11) 1 calc R U P A 2
H2B2_b H 0.3601 0.4345 0.7362 0.062 Uiso 0.434(11) 1 calc R U P A 2
H2B3_b H 0.4434 0.5031 0.6345 0.062 Uiso 0.434(11) 1 calc R U P A 2
H10D H 0.290(8) 0.726(7) 0.485(6) 0.062 Uiso 1 1 d D U . . .
H23D H 0.819(8) 1.037(5) 0.603(6) 0.062 Uiso 1 1 d D U . . .
H9D H 0.850(5) 1.138(7) 0.434(6) 0.062 Uiso 1 1 d D U . . .
H26D H 0.658(4) 0.607(7) 0.799(6) 0.062 Uiso 1 1 d D U . . .
H7D H 0.665(3) 0.892(8) 0.905(3) 0.062 Uiso 1 1 d D U . . .
H8D H 0.636(8) 0.537(8) 0.674(6) 0.062 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
C01 O07 1.453(9) . ?
C01 C02 1.465(13) . ?
C01 H01A 0.99 . ?
C01 H01B 0.99 . ?
C02 H02A 0.98 . ?
C02 H02B 0.98 . ?
C02 H02C 0.98 . ?
C2 C3 1.376(9) . ?
C2 C7 1.387(9) . ?
C2 O1 1.402(7) . ?
C3 C4 1.413(9) . ?
C3 H3 0.95 . ?
C4 C5 1.372(9) . ?
C4 H4 0.95 . ?
C05 O09 1.447(8) . ?
C05 C06 1.516(11) . ?
C05 H05A 0.99 . ?
C05 H05B 0.99 . ?
C5 C6 1.415(9) . ?
C5 H5 0.95 . ?
C06 H06A 0.98 . ?
C06 H06B 0.98 . ?
C06 H06C 0.98 . ?
C6 C7 1.419(8) . ?
C6 C9 1.447(8) . ?
C07 O010 1.416(10) . ?
C07 C08 1.481(12) . ?
C07 H07A 0.99 . ?
C07 H07B 0.99 . ?
C7 O8 1.337(7) . ?
C08 H08A 0.98 . ?
C08 H08B 0.98 . ?
C08 H08C 0.98 . ?
C9 N10 1.298(8) . ?
C9 H9 0.95 . ?
C11 C12 1.399(9) . ?
C11 C16 1.402(9) . ?
C11 N10 1.417(7) . ?
C12 C13 1.396(9) . ?
C12 H12 0.95 . ?
C13 C14 1.373(11) . ?
C13 H13 0.95 . ?
C14 C15 1.389(9) . ?
C14 H14 0.95 . ?
C15 C16 1.390(9) . ?
C15 H15 0.95 . ?
C16 N17 1.433(8) . ?
C18 N17 1.288(8) . ?
C18 C21 1.469(9) . ?
C18 H18 0.95 . ?
C20 O19 1.331(7) . ?
C20 C21 1.395(9) . ?
C20 C25 1.403(9) . ?
C21 C22 1.402(9) . ?
C22 C23 1.390(9) . ?
C22 H22 0.95 . ?
C23 C24 1.399(9) . ?
C23 H23 0.95 . ?
C24 C25 1.364(9) . ?
C24 H24 0.95 . ?
C25 O26 1.386(8) . ?
N01 O03 1.226(7) . ?
N01 O02 1.262(7) . ?
N01 O01 1.268(6) . ?
N01 Dy1 2.926(6) . ?
N02 O06 1.213(7) . ?
N02 O04 1.273(7) . ?
N02 O05 1.298(7) . ?
N02 Dy1 2.856(5) . ?
N10 Zn1 2.053(5) . ?
N17 Zn1 2.042(5) . ?
O01 Dy1 2.501(5) . ?
O1 Dy1 2.476(4) . ?
O1 H23D 0.85(2) . ?
O02 Dy1 2.482(4) . ?
O04 Dy1 2.439(4) . ?
O05 Dy1 2.412(5) . ?
O07 Dy1 2.379(5) . ?
O07 H7D 0.86(2) . ?
O08 C1A_a 1.399(13) . ?
O08 C1B_b 1.455(16) . ?
O08 H8D 0.85(2) . ?
O8 Zn1 2.017(4) . ?
O8 Dy1 2.285(4) . ?
O09 H9D 0.86(2) . ?
O010 H10D 0.867(14) . ?
O19 Zn1 2.019(4) . ?
O19 Dy1 2.288(4) . ?
O26 Dy1 2.481(4) . ?
O26 H26D 0.85(2) . ?
Zn1 Cl1 2.2680(17) . ?
Zn1 Dy1 3.5003(8) . ?
C1A_a C2A_a 1.503(15) . ?
C1A_a H1A1_a 0.99 . ?
C1A_a H1A2_a 0.99 . ?
C2A_a H2A1_a 0.98 . ?
C2A_a H2A2_a 0.98 . ?
C2A_a H2A3_a 0.98 . ?
C1B_b C2B_b 1.534(17) . ?
C1B_b H1B1_b 0.99 . ?
C1B_b H1B2_b 0.99 . ?
C2B_b H2B1_b 0.98 . ?
C2B_b H2B2_b 0.98 . ?
C2B_b H2B3_b 0.98 . ?

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
O07 C01 C02 111.6(7) . . ?
O07 C01 H01A 109.3 . . ?
C02 C01 H01A 109.3 . . ?
O07 C01 H01B 109.3 . . ?
C02 C01 H01B 109.3 . . ?
H01A C01 H01B 108 . . ?
C01 C02 H02A 109.5 . . ?
C01 C02 H02B 109.5 . . ?
H02A C02 H02B 109.5 . . ?
C01 C02 H02C 109.5 . . ?
H02A C02 H02C 109.5 . . ?
H02B C02 H02C 109.5 . . ?
C3 C2 C7 122.0(6) . . ?
C3 C2 O1 124.2(6) . . ?
C7 C2 O1 113.8(5) . . ?
C2 C3 C4 118.4(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O09 C05 C06 111.6(6) . . ?
O09 C05 H05A 109.3 . . ?
C06 C05 H05A 109.3 . . ?
O09 C05 H05B 109.3 . . ?
C06 C05 H05B 109.3 . . ?
H05A C05 H05B 108 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C05 C06 H06A 109.5 . . ?
C05 C06 H06B 109.5 . . ?
H06A C06 H06B 109.5 . . ?
C05 C06 H06C 109.5 . . ?
H06A C06 H06C 109.5 . . ?
H06B C06 H06C 109.5 . . ?
C5 C6 C7 117.8(6) . . ?
C5 C6 C9 117.6(5) . . ?
C7 C6 C9 124.5(6) . . ?
O010 C07 C08 113.5(7) . . ?
O010 C07 H07A 108.9 . . ?
C08 C07 H07A 108.9 . . ?
O010 C07 H07B 108.9 . . ?
C08 C07 H07B 108.9 . . ?
H07A C07 H07B 107.7 . . ?
O8 C7 C2 117.0(5) . . ?
O8 C7 C6 123.1(6) . . ?
C2 C7 C6 119.8(6) . . ?
C07 C08 H08A 109.5 . . ?
C07 C08 H08B 109.5 . . ?
H08A C08 H08B 109.5 . . ?
C07 C08 H08C 109.5 . . ?
H08A C08 H08C 109.5 . . ?
H08B C08 H08C 109.5 . . ?
N10 C9 C6 124.9(5) . . ?
N10 C9 H9 117.6 . . ?
C6 C9 H9 117.6 . . ?
C12 C11 C16 119.7(6) . . ?
C12 C11 N10 123.7(6) . . ?
C16 C11 N10 116.6(5) . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 120.0(6) . . ?
C15 C16 N17 124.1(6) . . ?
C11 C16 N17 115.8(5) . . ?
N17 C18 C21 124.1(6) . . ?
N17 C18 H18 117.9 . . ?
C21 C18 H18 117.9 . . ?
O19 C20 C21 124.3(5) . . ?
O19 C20 C25 115.8(5) . . ?
C21 C20 C25 119.9(6) . . ?
C20 C21 C22 118.7(6) . . ?
C20 C21 C18 124.3(6) . . ?
C22 C21 C18 116.7(6) . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 O26 124.8(6) . . ?
C24 C25 C20 121.2(6) . . ?
O26 C25 C20 114.0(5) . . ?
O03 N01 O02 123.1(5) . . ?
O03 N01 O01 121.6(6) . . ?
O02 N01 O01 115.3(5) . . ?
O03 N01 Dy1 178.2(5) . . ?
O02 N01 Dy1 57.3(3) . . ?
O01 N01 Dy1 58.2(3) . . ?
O06 N02 O04 122.7(6) . . ?
O06 N02 O05 122.0(6) . . ?
O04 N02 O05 115.3(5) . . ?
O06 N02 Dy1 179.0(5) . . ?
O04 N02 Dy1 58.2(3) . . ?
O05 N02 Dy1 57.1(3) . . ?
C9 N10 C11 123.2(5) . . ?
C9 N10 Zn1 126.9(4) . . ?
C11 N10 Zn1 109.9(4) . . ?
C18 N17 C16 122.6(5) . . ?
C18 N17 Zn1 127.1(4) . . ?
C16 N17 Zn1 110.2(4) . . ?
N01 O01 Dy1 96.3(4) . . ?
C2 O1 Dy1 116.2(3) . . ?
C2 O1 H23D 107(6) . . ?
Dy1 O1 H23D 135(7) . . ?
N01 O02 Dy1 97.4(3) . . ?
N02 O04 Dy1 95.5(3) . . ?
N02 O05 Dy1 96.0(4) . . ?
C01 O07 Dy1 135.5(4) . . ?
C01 O07 H7D 107(2) . . ?
Dy1 O07 H7D 111(3) . . ?
C1A_a O08 H8D 110(7) . . ?
C1B_b O08 H8D 103(7) . . ?
C7 O8 Zn1 127.0(4) . . ?
C7 O8 Dy1 124.2(4) . . ?
Zn1 O8 Dy1 108.76(19) . . ?
C05 O09 H9D 110(7) . . ?
C07 O010 H10D 101(7) . . ?
C20 O19 Zn1 126.2(4) . . ?
C20 O19 Dy1 125.3(4) . . ?
Zn1 O19 Dy1 108.58(18) . . ?
C25 O26 Dy1 116.9(4) . . ?
C25 O26 H26D 116(6) . . ?
Dy1 O26 H26D 123(6) . . ?
O8 Zn1 O19 74.87(17) . . ?
O8 Zn1 N17 140.0(2) . . ?
O19 Zn1 N17 88.83(18) . . ?
O8 Zn1 N10 88.4(2) . . ?
O19 Zn1 N10 139.8(2) . . ?
N17 Zn1 N10 81.0(2) . . ?
O8 Zn1 Cl1 105.70(13) . . ?
O19 Zn1 Cl1 105.82(14) . . ?
N17 Zn1 Cl1 113.86(16) . . ?
N10 Zn1 Cl1 113.84(14) . . ?
O8 Zn1 Dy1 38.18(12) . . ?
O19 Zn1 Dy1 38.28(12) . . ?
N17 Zn1 Dy1 123.58(14) . . ?
N10 Zn1 Dy1 123.05(15) . . ?
Cl1 Zn1 Dy1 101.60(5) . . ?
O8 Dy1 O19 64.88(15) . . ?
O8 Dy1 O07 76.91(16) . . ?
O19 Dy1 O07 79.88(16) . . ?
O8 Dy1 O05 134.36(15) . . ?
O19 Dy1 O05 136.40(18) . . ?
O07 Dy1 O05 71.27(16) . . ?
O8 Dy1 O04 145.92(18) . . ?
O19 Dy1 O04 138.51(15) . . ?
O07 Dy1 O04 124.34(15) . . ?
O05 Dy1 O04 53.19(16) . . ?
O8 Dy1 O1 64.93(14) . . ?
O19 Dy1 O1 129.51(14) . . ?
O07 Dy1 O1 84.08(16) . . ?
O05 Dy1 O1 79.80(17) . . ?
O04 Dy1 O1 89.21(16) . . ?
O8 Dy1 O26 129.10(15) . . ?
O19 Dy1 O26 64.42(14) . . ?
O07 Dy1 O26 90.30(16) . . ?
O05 Dy1 O26 83.40(17) . . ?
O04 Dy1 O26 80.90(16) . . ?
O1 Dy1 O26 163.20(14) . . ?
O8 Dy1 O02 102.04(16) . . ?
O19 Dy1 O02 76.25(16) . . ?
O07 Dy1 O02 153.83(17) . . ?
O05 Dy1 O02 120.83(16) . . ?
O04 Dy1 O02 70.65(16) . . ?
O1 Dy1 O02 119.62(16) . . ?
O26 Dy1 O02 69.84(15) . . ?
O8 Dy1 O01 75.91(15) . . ?
O19 Dy1 O01 103.32(15) . . ?
O07 Dy1 O01 147.94(15) . . ?
O05 Dy1 O01 118.55(17) . . ?
O04 Dy1 O01 74.17(16) . . ?
O1 Dy1 O01 69.17(14) . . ?
O26 Dy1 O01 120.19(14) . . ?
O02 Dy1 O01 50.80(14) . . ?
O8 Dy1 N02 149.20(16) . . ?
O19 Dy1 N02 144.98(16) . . ?
O07 Dy1 N02 98.03(16) . . ?
O05 Dy1 N02 26.86(16) . . ?
O04 Dy1 N02 26.34(16) . . ?
O1 Dy1 N02 84.41(15) . . ?
O26 Dy1 N02 80.71(15) . . ?
O02 Dy1 N02 95.42(16) . . ?
O01 Dy1 N02 96.64(16) . . ?
O8 Dy1 N01 89.90(16) . . ?
O19 Dy1 N01 90.66(16) . . ?
O07 Dy1 N01 166.11(15) . . ?
O05 Dy1 N01 122.13(16) . . ?
O04 Dy1 N01 69.34(15) . . ?
O1 Dy1 N01 94.37(16) . . ?
O26 Dy1 N01 94.78(15) . . ?
O02 Dy1 N01 25.33(15) . . ?
O01 Dy1 N01 25.52(14) . . ?
N02 Dy1 N01 95.55(16) . . ?
O8 Dy1 Zn1 33.06(11) . . ?
O19 Dy1 Zn1 33.14(10) . . ?
O07 Dy1 Zn1 69.25(11) . . ?
O05 Dy1 Zn1 140.52(12) . . ?
O04 Dy1 Zn1 165.90(11) . . ?
O1 Dy1 Zn1 96.52(10) . . ?
O26 Dy1 Zn1 96.25(10) . . ?
O02 Dy1 Zn1 95.36(12) . . ?
O01 Dy1 Zn1 95.79(10) . . ?
N02 Dy1 Zn1 167.00(12) . . ?
N01 Dy1 Zn1 97.30(11) . . ?
O08 C1A_a C2A_a 109.5(12) . . ?
O08 C1A_a H1A1_a 110.1 . . ?
C2A_a C1A_a H1A1_a 110.6 . . ?
O08 C1A_a H1A2_a 109.4 . . ?
C2A_a C1A_a H1A2_a 109.4 . . ?
H1A1_a C1A_a H1A2_a 107.8 . . ?
C1A_a C2A_a H2A1_a 109.5 . . ?
C1A_a C2A_a H2A2_a 109.5 . . ?
H2A1_a C2A_a H2A2_a 109.5 . . ?
C1A_a C2A_a H2A3_a 109.5 . . ?
H2A1_a C2A_a H2A3_a 109.5 . . ?
H2A2_a C2A_a H2A3_a 109.5 . . ?
O08 C1B_b C2B_b 115.0(15) . . ?
O08 C1B_b H1B1_b 109.4 . . ?
C2B_b C1B_b H1B1_b 108.8 . . ?
O08 C1B_b H1B2_b 108.2 . . ?
C2B_b C1B_b H1B2_b 107.3 . . ?
H1B1_b C1B_b H1B2_b 108 . . ?
C1B_b C2B_b H2B1_b 109.5 . . ?
C1B_b C2B_b H2B2_b 109.5 . . ?
H2B1_b C2B_b H2B2_b 109.5 . . ?
C1B_b C2B_b H2B3_b 109.5 . . ?
H2B1_b C2B_b H2B3_b 109.5 . . ?
H2B2_b C2B_b H2B3_b 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
C7 C2 C3 C4 3.4(10) . . . . ?
O1 C2 C3 C4 -179.5(6) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C4 C5 C6 C7 -0.2(10) . . . . ?
C4 C5 C6 C9 177.1(6) . . . . ?
C3 C2 C7 O8 179.1(6) . . . . ?
O1 C2 C7 O8 1.7(8) . . . . ?
C3 C2 C7 C6 -4.1(10) . . . . ?
O1 C2 C7 C6 178.5(5) . . . . ?
C5 C6 C7 O8 179.0(6) . . . . ?
C9 C6 C7 O8 1.8(10) . . . . ?
C5 C6 C7 C2 2.4(9) . . . . ?
C9 C6 C7 C2 -174.8(6) . . . . ?
C5 C6 C9 N10 171.6(6) . . . . ?
C7 C6 C9 N10 -11.2(10) . . . . ?
C16 C11 C12 C13 0.3(10) . . . . ?
N10 C11 C12 C13 178.9(6) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C15 -2.2(11) . . . . ?
C13 C14 C15 C16 2.3(11) . . . . ?
C14 C15 C16 C11 -1.1(10) . . . . ?
C14 C15 C16 N17 -178.5(6) . . . . ?
C12 C11 C16 C15 -0.1(10) . . . . ?
N10 C11 C16 C15 -178.9(6) . . . . ?
C12 C11 C16 N17 177.5(6) . . . . ?
N10 C11 C16 N17 -1.3(8) . . . . ?
O19 C20 C21 C22 -177.8(6) . . . . ?
C25 C20 C21 C22 0.9(10) . . . . ?
O19 C20 C21 C18 -4.8(10) . . . . ?
C25 C20 C21 C18 173.9(6) . . . . ?
N17 C18 C21 C20 13.8(10) . . . . ?
N17 C18 C21 C22 -173.1(6) . . . . ?
C20 C21 C22 C23 -2.8(10) . . . . ?
C18 C21 C22 C23 -176.3(6) . . . . ?
C21 C22 C23 C24 2.0(10) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
C23 C24 C25 O26 178.3(6) . . . . ?
C23 C24 C25 C20 -2.5(10) . . . . ?
O19 C20 C25 C24 -179.5(6) . . . . ?
C21 C20 C25 C24 1.8(10) . . . . ?
O19 C20 C25 O26 -0.2(8) . . . . ?
C21 C20 C25 O26 -179.0(6) . . . . ?
C6 C9 N10 C11 176.4(5) . . . . ?
C6 C9 N10 Zn1 -2.6(9) . . . . ?
C12 C11 N10 C9 21.0(9) . . . . ?
C16 C11 N10 C9 -160.3(6) . . . . ?
C12 C11 N10 Zn1 -159.9(5) . . . . ?
C16 C11 N10 Zn1 18.9(7) . . . . ?
C21 C18 N17 C16 -176.0(6) . . . . ?
C21 C18 N17 Zn1 1.3(9) . . . . ?
C15 C16 N17 C18 -21.9(10) . . . . ?
C11 C16 N17 C18 160.6(6) . . . . ?
C15 C16 N17 Zn1 160.4(5) . . . . ?
C11 C16 N17 Zn1 -17.0(7) . . . . ?
O03 N01 O01 Dy1 177.9(5) . . . . ?
O02 N01 O01 Dy1 -4.4(5) . . . . ?
C3 C2 O1 Dy1 167.2(5) . . . . ?
C7 C2 O1 Dy1 -15.4(7) . . . . ?
O03 N01 O02 Dy1 -177.9(6) . . . . ?
O01 N01 O02 Dy1 4.4(5) . . . . ?
O06 N02 O04 Dy1 -179.4(6) . . . . ?
O05 N02 O04 Dy1 1.8(6) . . . . ?
O06 N02 O05 Dy1 179.4(6) . . . . ?
O04 N02 O05 Dy1 -1.9(6) . . . . ?
C02 C01 O07 Dy1 77.9(9) . . . . ?
C2 C7 O8 Zn1 -162.7(4) . . . . ?
C6 C7 O8 Zn1 20.6(9) . . . . ?
C2 C7 O8 Dy1 15.2(8) . . . . ?
C6 C7 O8 Dy1 -161.5(4) . . . . ?
C21 C20 O19 Zn1 -18.0(9) . . . . ?
C25 C20 O19 Zn1 163.3(4) . . . . ?
C21 C20 O19 Dy1 162.5(5) . . . . ?
C25 C20 O19 Dy1 -16.2(8) . . . . ?
C24 C25 O26 Dy1 -166.9(5) . . . . ?
C20 C25 O26 Dy1 13.9(7) . . . . ?
C1B_b O08 C1A_a C2A_a -11(2) . . . . ?
C1A_a O08 C1B_b C2B_b 35(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C01 H01A O05 0.99 2.47 3.047(10) 116.6 .
C01 H01B Cl1 0.99 2.87 3.744(8) 147.1 2_677
C3 H3 O01 0.95 2.6 3.481(8) 154.3 2_776
C07 H07B O06 0.99 2.54 3.243(9) 128 .
C9 H9 Cl1 0.95 2.82 3.654(6) 147.6 2_777
C15 H15 O02 0.95 2.62 3.450(8) 146.7 2_767
C18 H18 O02 0.95 2.4 3.345(8) 171.9 2_767
O010 H10D O03 0.867(14) 2.58(8) 3.157(8) 125(8) 1_455
O010 H10D O09 0.867(14) 2.27(6) 3.039(7) 147(9) 2_676
O1 H23D O09 0.85(2) 1.81(4) 2.620(6) 158(9) .
O09 H9D N01 0.86(2) 2.68(6) 3.426(8) 145(8) 2_776
O09 H9D O01 0.86(2) 1.95(3) 2.807(7) 169(9) 2_776
O26 H26D O08 0.85(2) 1.71(2) 2.559(6) 174(8) .
O07 H7D Cl1 0.86(2) 2.25(2) 3.115(5) 178(8) .
C01 H01A O05 0.99 2.47 3.047(10) 116.6 .
C01 H01B Cl1 0.99 2.87 3.744(8) 147.1 2_677
C3 H3 O01 0.95 2.6 3.481(8) 154.3 2_776
C07 H07B O06 0.99 2.54 3.243(9) 128 .
C9 H9 Cl1 0.95 2.82 3.654(6) 147.6 2_777
C15 H15 O02 0.95 2.62 3.450(8) 146.7 2_767
C18 H18 O02 0.95 2.4 3.345(8) 171.9 2_767
O010 H10D O03 0.867(14) 2.58(8) 3.157(8) 125(8) 1_455
O010 H10D O09 0.867(14) 2.27(6) 3.039(7) 147(9) 2_676
O1 H23D O09 0.85(2) 1.81(4) 2.620(6) 158(9) .
O09 H9D N01 0.86(2) 2.68(6) 3.426(8) 145(8) 2_776
O09 H9D O01 0.86(2) 1.95(3) 2.807(7) 169(9) 2_776
O26 H26D O08 0.85(2) 1.71(2) 2.559(6) 174(8) .
O07 H7D Cl1 0.86(2) 2.25(2) 3.115(5) 178(8) .

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 168 52 ' '
_platon_squeeze_details          
;
The SQUEEZE/PLATON program has been used to model some disorder
of ethanol solvent.
;


