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

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

data_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1858756'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 Br2 Er N4 O12 Zn, 4(C H4 O), H2 O'
_chemical_formula_sum            'C31 H43 Br2 Er N4 O17 Zn'
_chemical_formula_weight         1136.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.2750(4)
_cell_length_b                   13.9256(3)
_cell_length_c                   29.0584(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.096(3)
_cell_angle_gamma                90
_cell_volume                     7882.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14272
_cell_measurement_theta_min      2.113
_cell_measurement_theta_max      28.143

# SQUEEZE RESULTS (Version = 290617)
# 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 0.105 -0.500 0.000 723 194 ' '
2 0.025 0.000 0.500 723 194 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 1.459
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelx     I 2/a        R = 0.06
CELL   20.2750   13.9256   29.0584     90.00    106.10     90.00
SPGR I2/a
# Solvent Accessible Volume =      1450
# Electrons Found in S.A.V. =       387
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.586 0.059 0.080 !       9.30 eA-3
Q102 0.886 0.082 0.009 !       7.51 eA-3
C103 0.140 0.985 0.101 !       7.05 eA-3
C104 0.298 0.503 0.001 !       4.28 eA-3
C105 0.369 0.562 0.016 !       3.33 eA-3
Q106 0.813 0.938 0.088 !       2.95 eA-3
C107 0.154 0.657 0.492 !       2.80 eA-3
C108 0.327 0.887 0.006 !       2.76 eA-3
C109 0.183 0.576 0.024 !       2.76 eA-3
C110 0.793 0.349 0.024 !       2.49 eA-3
C111 0.697 0.238 0.044 !       1.69 eA-3
Q112 0.961 0.439 0.174 !       1.32 eA-3
Q113 0.590 0.042 0.119 !       1.14 eA-3
Q114 0.576 0.094 0.305 !       0.98 eA-3
C115 0.818 0.369 0.469 !       0.90 eA-3
Q116 0.150 0.053 0.091 !       0.86 eA-3
Q117 0.910 0.408 0.166 !       0.85 eA-3
Q118 0.538 0.112 0.352 !       0.74 eA-3
Q119 0.631 0.983 0.133 !       0.72 eA-3
Q120 1.008 0.405 0.202 !       0.70 eA-3
Q121 0.850 0.468 0.360 !       0.65 eA-3
Q122 0.173 0.222 0.154 !       0.64 eA-3
Q123 0.558 0.720 0.071 !       0.62 eA-3
Q124 0.790 0.905 0.047 !       0.62 eA-3
Q125 0.642 0.564 0.260 !       0.57 eA-3
C126 0.360 0.578 0.469 !       0.57 eA-3
Q127 0.579 0.731 0.241 !       0.57 eA-3
Q128 0.769 0.737 0.326 !       0.57 eA-3
Q129 0.218 0.267 0.138 !       0.56 eA-3
C130 0.924 0.461 0.460 !       0.56 eA-3
Q131 0.355 0.222 0.227 !       0.55 eA-3
Q132 0.117 0.905 0.108 !       0.55 eA-3
Q133 0.648 0.437 0.194 !       0.55 eA-3
Q134 0.062 0.920 0.241 !       0.54 eA-3
Q135 0.979 0.576 0.164 !       0.54 eA-3
Q136 0.602 0.782 0.015 !       0.52 eA-3
Q137 0.751 0.923 0.068 !       0.52 eA-3
Q138 0.679 0.762 0.177 !       0.52 eA-3
C139 0.578 0.077 0.040 !       0.51 eA-3
Q140 0.121 0.279-0.002 !       0.51 eA-3
Q141 0.669 0.748 0.406 !       0.51 eA-3
;

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    none
_exptl_crystal_F_000             4488
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    4.828
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Super Nova (Mo) X-Ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Super Nova, Single Source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25887
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         25.467
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7313
_reflns_number_gt                6442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Most of solvent lattice molecules present large disorder in this crystal
structure and could not be correctly modelled nor anisotropically refined.
Therefore, they were squeezed using the Platon implemented SQUEEZE routine.
In particular, the electron density corresponding to three methanol molecules 
and one water molecules were removed by means of that procedure. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+35.2281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7313
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.05955(2) 0.89812(2) -0.67470(2) 0.02074(6) Uani 1 1 d . . . . .
Br2A Br -0.30592(2) 0.75230(3) -0.84035(2) 0.02735(9) Uani 1 1 d . . . . .
Zn1 Zn -0.06532(2) 1.04580(3) -0.66107(2) 0.02132(10) Uani 1 1 d . . . . .
Br1A Br 0.21871(2) 1.39828(3) -0.57344(2) 0.04311(12) Uani 1 1 d . . . . .
O4A O 0.00593(12) 0.75440(18) -0.70549(10) 0.0304(6) Uani 1 1 d . . . . .
O2A O 0.03912(12) 1.05627(18) -0.65247(8) 0.0240(5) Uani 1 1 d . . . . .
O1D O 0.15189(13) 0.80186(19) -0.68986(9) 0.0283(6) Uani 1 1 d . . . . .
O2D O 0.12361(13) 0.7660(2) -0.62562(9) 0.0303(6) Uani 1 1 d . . . . .
O1C O -0.07792(12) 0.96056(19) -0.61065(9) 0.0268(6) Uani 1 1 d . . . . .
O1A O 0.16241(13) 0.9508(2) -0.62165(9) 0.0295(6) Uani 1 1 d . . . . .
N1D N 0.16406(15) 0.7518(2) -0.65120(12) 0.0279(7) Uani 1 1 d . . . . .
O1E O 0.05008(14) 0.8943(2) -0.76092(10) 0.0334(6) Uani 1 1 d . . . . .
N2A N -0.16277(15) 1.0823(2) -0.70590(11) 0.0229(6) Uani 1 1 d . . . . .
N1A N -0.06810(15) 1.1846(2) -0.63252(11) 0.0249(7) Uani 1 1 d . . . . .
O2E O 0.11386(13) 1.00522(18) -0.71953(9) 0.0271(6) Uani 1 1 d . . . . .
C11C C -0.03998(18) 0.8872(3) -0.59872(12) 0.0250(8) Uani 1 1 d . . . . .
O3D O 0.21146(14) 0.6950(2) -0.64035(11) 0.0399(7) Uani 1 1 d . . . . .
C19A C -0.22306(19) 0.9077(3) -0.79360(13) 0.0258(8) Uani 1 1 d . . . . .
H19A H -0.2626 0.9449 -0.8082 0.031 Uiso 1 1 calc R U . . .
C2A C 0.15099(19) 1.1201(3) -0.61284(13) 0.0260(8) Uani 1 1 d . . . . .
C4A C 0.05121(19) 1.2238(3) -0.63493(13) 0.0254(8) Uani 1 1 d . . . . .
C17A C -0.16728(18) 0.7551(3) -0.78150(12) 0.0226(8) Uani 1 1 d . . . . .
H17A H -0.1677 0.6880 -0.7876 0.027 Uiso 1 1 calc R U . . .
C3C C -0.1282(2) 0.7783(3) -0.51254(14) 0.0385(10) Uani 1 1 d . . . . .
H3C H -0.1624 0.7951 -0.4972 0.046 Uiso 1 1 calc R U . . .
C20A C -0.05132(18) 0.7342(3) -0.73193(13) 0.0260(8) Uani 1 1 d . . . . .
H20A H -0.0592 0.6683 -0.7402 0.031 Uiso 1 1 calc R U . . .
C1C C -0.05775(18) 0.8197(3) -0.56431(12) 0.0249(8) Uani 1 1 d . . . . .
C14A C -0.16529(18) 0.9528(3) -0.76486(12) 0.0237(8) Uani 1 1 d . . . . .
C3A C 0.07878(19) 1.1311(3) -0.63448(12) 0.0246(8) Uani 1 1 d . . . . .
C5A C 0.0936(2) 1.3011(3) -0.61691(14) 0.0321(9) Uani 1 1 d . . . . .
H5A H 0.0744 1.3635 -0.6179 0.039 Uiso 1 1 calc R U . . .
C1A C 0.18625(19) 1.0297(3) -0.60707(13) 0.0281(9) Uani 1 1 d . . . . .
H1A H 0.2335 1.0310 -0.5900 0.034 Uiso 1 1 calc R U . . .
O3E O 0.11643(17) 0.9790(3) -0.79264(11) 0.0566(10) Uani 1 1 d . . . . .
N1E N 0.09407(16) 0.9602(3) -0.75884(11) 0.0306(7) Uani 1 1 d . . . . .
C2C C -0.10872(19) 0.8437(3) -0.54238(13) 0.0322(9) Uani 1 1 d . . . . .
H2C H -0.1301 0.9049 -0.5479 0.039 Uiso 1 1 calc R U . . .
C6A C 0.1635(2) 1.2887(3) -0.59755(14) 0.0315(9) Uani 1 1 d . . . . .
C4C C -0.0980(2) 0.6892(3) -0.50515(14) 0.0408(11) Uani 1 1 d . . . . .
H4C H -0.1125 0.6435 -0.4857 0.049 Uiso 1 1 calc R U . . .
C18A C -0.22432(18) 0.8091(3) -0.80150(12) 0.0239(8) Uani 1 1 d . . . . .
C15A C -0.10628(17) 0.8989(3) -0.74167(12) 0.0205(7) Uani 1 1 d . . . . .
C7A C 0.1921(2) 1.2002(3) -0.59447(13) 0.0301(9) Uani 1 1 d . . . . .
H7A H 0.2398 1.1922 -0.5799 0.036 Uiso 1 1 calc R U . . .
C9A C -0.0445(2) 1.1898(3) -0.57923(13) 0.0315(9) Uani 1 1 d . . . . .
H9AA H -0.0764 1.1541 -0.5657 0.047 Uiso 1 1 calc R U . . .
H9AB H -0.0431 1.2571 -0.5691 0.047 Uiso 1 1 calc R U . . .
H9AC H 0.0015 1.1617 -0.5678 0.047 Uiso 1 1 calc R U . . .
C5C C -0.0469(2) 0.6659(3) -0.52587(15) 0.0391(10) Uani 1 1 d . . . . .
H5C H -0.0255 0.6048 -0.5199 0.047 Uiso 1 1 calc R U . . .
C12A C -0.21715(18) 1.0309(3) -0.69043(14) 0.0287(8) Uani 1 1 d . . . . .
H12A H -0.2085 0.9617 -0.6899 0.043 Uiso 1 1 calc R U . . .
H12B H -0.2620 1.0448 -0.7129 0.043 Uiso 1 1 calc R U . . .
H12C H -0.2169 1.0524 -0.6583 0.043 Uiso 1 1 calc R U . . .
C8A C -0.02442(19) 1.2438(3) -0.65497(14) 0.0279(8) Uani 1 1 d . . . . .
H8AA H -0.0331 1.3125 -0.6502 0.033 Uiso 1 1 calc R U . . .
H8AB H -0.0378 1.2313 -0.6899 0.033 Uiso 1 1 calc R U . . .
C6C C -0.0264(2) 0.7309(3) -0.55539(14) 0.0318(9) Uani 1 1 d . . . . .
H6C H 0.0091 0.7143 -0.5694 0.038 Uiso 1 1 calc R U . . .
C11A C -0.17164(19) 1.1875(3) -0.70098(14) 0.0278(8) Uani 1 1 d . . . . .
H11A H -0.2211 1.2037 -0.7107 0.033 Uiso 1 1 calc R U . . .
H11B H -0.1493 1.2226 -0.7222 0.033 Uiso 1 1 calc R U . . .
C16A C -0.10773(17) 0.7987(3) -0.75184(12) 0.0207(7) Uani 1 1 d . . . . .
C10A C -0.13999(19) 1.2179(3) -0.64951(14) 0.0289(8) Uani 1 1 d . . . . .
H10A H -0.1414 1.2887 -0.6471 0.035 Uiso 1 1 calc R U . . .
H10B H -0.1669 1.1904 -0.6290 0.035 Uiso 1 1 calc R U . . .
C13A C -0.1672(2) 1.0593(3) -0.75669(13) 0.0264(8) Uani 1 1 d . . . . .
H13A H -0.1284 1.0901 -0.7655 0.032 Uiso 1 1 calc R U . . .
H13B H -0.2104 1.0860 -0.7777 0.032 Uiso 1 1 calc R U . . .
O3A O -0.05310(12) 0.94167(17) -0.71150(8) 0.0226(5) Uani 1 1 d . . . . .
O2C O 0.00991(12) 0.86764(19) -0.61504(9) 0.0284(6) Uani 1 1 d . . . . .
O1G O 0.03516(19) 1.5059(3) -0.58994(13) 0.0573(9) Uani 1 1 d . . . . .
H1G H -0.0046 1.4844 -0.5934 0.086 Uiso 1 1 calc R U . . .
C2G C 0.0380(3) 1.5544(4) -0.63276(19) 0.0707(17) Uani 1 1 d . . . . .
H2G1 H 0.0096 1.6123 -0.6370 0.106 Uiso 1 1 calc R U . . .
H2G2 H 0.0208 1.5117 -0.6603 0.106 Uiso 1 1 calc R U . . .
H2G3 H 0.0856 1.5722 -0.6303 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2C 2.273(2) . ?
Er1 O3A 2.318(2) . ?
Er1 O4A 2.334(3) . ?
Er1 O1A 2.341(3) . ?
Er1 O2A 2.364(2) . ?
Er1 O2E 2.435(2) . ?
Er1 O1D 2.440(3) . ?
Er1 O1E 2.459(3) . ?
Er1 O2D 2.466(3) . ?
Er1 N1E 2.857(3) . ?
Er1 N1D 2.882(3) . ?
Er1 Zn1 3.3692(4) . ?
Br2A C18A 1.898(3) . ?
Zn1 O1C 1.957(2) . ?
Zn1 O2A 2.067(2) . ?
Zn1 N2A 2.105(3) . ?
Zn1 N1A 2.110(3) . ?
Zn1 O3A 2.124(2) . ?
Br1A C6A 1.907(4) . ?
O4A C20A 1.234(4) . ?
O2A C3A 1.331(4) . ?
O1D N1D 1.286(4) . ?
O2D N1D 1.266(4) . ?
O1C C11C 1.268(4) . ?
O1A C1A 1.227(5) . ?
N1D O3D 1.217(4) . ?
O1E N1E 1.270(4) . ?
N2A C12A 1.485(5) . ?
N2A C11A 1.488(5) . ?
N2A C13A 1.488(5) . ?
N1A C10A 1.478(5) . ?
N1A C8A 1.487(5) . ?
N1A C9A 1.490(5) . ?
O2E N1E 1.267(4) . ?
C11C O2C 1.260(4) . ?
C11C C1C 1.488(5) . ?
C19A C14A 1.386(5) . ?
C19A C18A 1.392(5) . ?
C2A C7A 1.405(5) . ?
C2A C3A 1.432(5) . ?
C2A C1A 1.435(6) . ?
C4A C5A 1.387(5) . ?
C4A C3A 1.406(5) . ?
C4A C8A 1.508(5) . ?
C17A C18A 1.366(5) . ?
C17A C16A 1.411(5) . ?
C3C C4C 1.374(7) . ?
C3C C2C 1.388(6) . ?
C20A C16A 1.443(5) . ?
C1C C6C 1.382(6) . ?
C1C C2C 1.397(5) . ?
C14A C15A 1.415(5) . ?
C14A C13A 1.505(5) . ?
C5A C6A 1.383(6) . ?
O3E N1E 1.219(4) . ?
C6A C7A 1.355(6) . ?
C4C C5C 1.373(6) . ?
C15A O3A 1.328(4) . ?
C15A C16A 1.424(5) . ?
C5C C6C 1.387(6) . ?
C11A C10A 1.515(5) . ?
O1G C2G 1.430(6) . ?

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
O2C Er1 O3A 79.21(9) . . ?
O2C Er1 O4A 82.79(10) . . ?
O3A Er1 O4A 75.70(8) . . ?
O2C Er1 O1A 93.34(9) . . ?
O3A Er1 O1A 143.66(9) . . ?
O4A Er1 O1A 139.14(9) . . ?
O2C Er1 O2A 79.47(9) . . ?
O3A Er1 O2A 69.96(8) . . ?
O4A Er1 O2A 143.64(8) . . ?
O1A Er1 O2A 73.71(9) . . ?
O2C Er1 O2E 152.12(9) . . ?
O3A Er1 O2E 97.28(8) . . ?
O4A Er1 O2E 123.49(9) . . ?
O1A Er1 O2E 73.01(9) . . ?
O2A Er1 O2E 73.44(8) . . ?
O2C Er1 O1D 124.00(9) . . ?
O3A Er1 O1D 140.15(8) . . ?
O4A Er1 O1D 76.05(9) . . ?
O1A Er1 O1D 72.73(9) . . ?
O2A Er1 O1D 139.69(8) . . ?
O2E Er1 O1D 75.91(9) . . ?
O2C Er1 O1E 147.87(9) . . ?
O3A Er1 O1E 75.35(9) . . ?
O4A Er1 O1E 72.21(9) . . ?
O1A Er1 O1E 118.76(9) . . ?
O2A Er1 O1E 109.18(9) . . ?
O2E Er1 O1E 52.24(9) . . ?
O1D Er1 O1E 69.59(9) . . ?
O2C Er1 O2D 72.13(9) . . ?
O3A Er1 O2D 139.09(8) . . ?
O4A Er1 O2D 72.33(9) . . ?
O1A Er1 O2D 67.84(9) . . ?
O2A Er1 O2D 129.89(9) . . ?
O2E Er1 O2D 121.51(8) . . ?
O1D Er1 O2D 52.19(8) . . ?
O1E Er1 O2D 116.92(9) . . ?
O2C Er1 N1E 167.03(9) . . ?
O3A Er1 N1E 88.27(9) . . ?
O4A Er1 N1E 97.47(10) . . ?
O1A Er1 N1E 94.81(9) . . ?
O2A Er1 N1E 93.15(9) . . ?
O2E Er1 N1E 26.17(9) . . ?
O1D Er1 N1E 68.26(9) . . ?
O1E Er1 N1E 26.29(9) . . ?
O2D Er1 N1E 120.40(9) . . ?
O2C Er1 N1D 98.00(9) . . ?
O3A Er1 N1D 149.32(9) . . ?
O4A Er1 N1D 73.65(9) . . ?
O1A Er1 N1D 66.63(9) . . ?
O2A Er1 N1D 140.08(9) . . ?
O2E Er1 N1D 98.51(9) . . ?
O1D Er1 N1D 26.33(9) . . ?
O1E Er1 N1D 94.05(9) . . ?
O2D Er1 N1D 25.92(9) . . ?
N1E Er1 N1D 94.49(9) . . ?
O2C Er1 Zn1 61.20(7) . . ?
O3A Er1 Zn1 38.57(6) . . ?
O4A Er1 Zn1 106.45(6) . . ?
O1A Er1 Zn1 107.00(7) . . ?
O2A Er1 Zn1 37.33(6) . . ?
O2E Er1 Zn1 98.92(6) . . ?
O1D Er1 Zn1 174.72(6) . . ?
O1E Er1 Zn1 106.50(7) . . ?
O2D Er1 Zn1 132.84(6) . . ?
N1E Er1 Zn1 106.63(7) . . ?
N1D Er1 Zn1 158.55(7) . . ?
O1C Zn1 O2A 107.12(10) . . ?
O1C Zn1 N2A 108.35(11) . . ?
O2A Zn1 N2A 144.28(11) . . ?
O1C Zn1 N1A 103.76(11) . . ?
O2A Zn1 N1A 91.49(11) . . ?
N2A Zn1 N1A 84.22(12) . . ?
O1C Zn1 O3A 99.61(10) . . ?
O2A Zn1 O3A 79.63(9) . . ?
N2A Zn1 O3A 90.40(10) . . ?
N1A Zn1 O3A 156.54(11) . . ?
O1C Zn1 Er1 88.64(7) . . ?
O2A Zn1 Er1 43.90(7) . . ?
N2A Zn1 Er1 132.97(8) . . ?
N1A Zn1 Er1 135.08(8) . . ?
O3A Zn1 Er1 42.87(6) . . ?
C20A O4A Er1 133.8(2) . . ?
C3A O2A Zn1 126.1(2) . . ?
C3A O2A Er1 134.7(2) . . ?
Zn1 O2A Er1 98.77(9) . . ?
N1D O1D Er1 96.37(19) . . ?
N1D O2D Er1 95.7(2) . . ?
C11C O1C Zn1 119.9(2) . . ?
C1A O1A Er1 134.6(2) . . ?
O3D N1D O2D 122.9(3) . . ?
O3D N1D O1D 121.7(3) . . ?
O2D N1D O1D 115.5(3) . . ?
O3D N1D Er1 175.6(3) . . ?
O2D N1D Er1 58.36(17) . . ?
O1D N1D Er1 57.30(16) . . ?
N1E O1E Er1 94.6(2) . . ?
C12A N2A C11A 109.0(3) . . ?
C12A N2A C13A 110.5(3) . . ?
C11A N2A C13A 109.4(3) . . ?
C12A N2A Zn1 110.2(2) . . ?
C11A N2A Zn1 107.2(2) . . ?
C13A N2A Zn1 110.5(2) . . ?
C10A N1A C8A 109.4(3) . . ?
C10A N1A C9A 109.5(3) . . ?
C8A N1A C9A 111.7(3) . . ?
C10A N1A Zn1 106.7(2) . . ?
C8A N1A Zn1 104.5(2) . . ?
C9A N1A Zn1 114.7(2) . . ?
N1E O2E Er1 95.9(2) . . ?
O2C C11C O1C 124.1(3) . . ?
O2C C11C C1C 119.0(3) . . ?
O1C C11C C1C 116.8(3) . . ?
C14A C19A C18A 121.4(3) . . ?
C7A C2A C3A 120.6(4) . . ?
C7A C2A C1A 115.4(3) . . ?
C3A C2A C1A 124.0(3) . . ?
C5A C4A C3A 120.4(3) . . ?
C5A C4A C8A 117.4(3) . . ?
C3A C4A C8A 122.2(3) . . ?
C18A C17A C16A 120.2(3) . . ?
C4C C3C C2C 119.9(4) . . ?
O4A C20A C16A 127.7(3) . . ?
C6C C1C C2C 119.2(4) . . ?
C6C C1C C11C 120.5(3) . . ?
C2C C1C C11C 120.2(4) . . ?
C19A C14A C15A 120.5(3) . . ?
C19A C14A C13A 119.2(3) . . ?
C15A C14A C13A 120.2(3) . . ?
O2A C3A C4A 121.3(3) . . ?
O2A C3A C2A 121.5(3) . . ?
C4A C3A C2A 117.2(3) . . ?
C6A C5A C4A 121.0(4) . . ?
O1A C1A C2A 127.5(3) . . ?
O3E N1E O2E 121.6(4) . . ?
O3E N1E O1E 122.0(3) . . ?
O2E N1E O1E 116.3(3) . . ?
O3E N1E Er1 171.3(3) . . ?
O2E N1E Er1 57.97(17) . . ?
O1E N1E Er1 59.10(17) . . ?
C3C C2C C1C 120.2(4) . . ?
C7A C6A C5A 120.7(4) . . ?
C7A C6A Br1A 120.5(3) . . ?
C5A C6A Br1A 118.7(3) . . ?
C5C C4C C3C 120.1(4) . . ?
C17A C18A C19A 119.9(3) . . ?
C17A C18A Br2A 121.3(3) . . ?
C19A C18A Br2A 118.8(3) . . ?
O3A C15A C14A 120.1(3) . . ?
O3A C15A C16A 122.9(3) . . ?
C14A C15A C16A 117.0(3) . . ?
C6A C7A C2A 120.0(4) . . ?
C4C C5C C6C 120.7(4) . . ?
N1A C8A C4A 113.2(3) . . ?
C1C C6C C5C 119.9(4) . . ?
N2A C11A C10A 109.9(3) . . ?
C17A C16A C15A 120.9(3) . . ?
C17A C16A C20A 115.2(3) . . ?
C15A C16A C20A 123.9(3) . . ?
N1A C10A C11A 110.6(3) . . ?
N2A C13A C14A 111.8(3) . . ?
C15A O3A Zn1 122.2(2) . . ?
C15A O3A Er1 134.7(2) . . ?
Zn1 O3A Er1 98.56(9) . . ?
C11C O2C Er1 144.9(2) . . ?

_refine_diff_density_max         2.480
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.092

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT420_Compound2           
;
PROBLEM: D-H Without Acceptor       O1I      --H1I      .     Please Check 
RESPONSE: Most of the lattice solvent molecules crystallized in the structure are 
largely disordered and could not be correctly modelled. Therefore, they were squeezed
using the routine contained in the Platon software. That is the reason the methanol
molecule refined does not show any clear hydrogen bonding acceptor.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1858759'
_audit_update_record             
;
2018-07-27 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
"[(9-anthracenecarboxylato-kO:kO')(N,N?-dimethyl-N,N?-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)bis(nitrato-kO:kO')erbium(III)zinc(II)] (acetonitrile)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H29 Br2 Er N4 O12 Zn, (C2 H3 N)'
_chemical_formula_sum            'C37 H32 Br2 Er N5 O12 Zn'
_chemical_formula_weight         1131.12

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5279(5)
_cell_length_b                   16.2474(5)
_cell_length_c                   20.5317(8)
_cell_angle_alpha                105.959(3)
_cell_angle_beta                 97.486(3)
_cell_angle_gamma                103.965(3)
_cell_volume                     3811.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26524
_cell_measurement_theta_min      1.713
_cell_measurement_theta_max      28.362

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2212
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    4.984
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26524
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.713
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26524
_reflns_number_gt                19434
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26524
_refine_ls_number_parameters     1052
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er2 Er 1.06723(2) -0.15394(2) 0.74868(2) 0.00955(5) Uani 1 1 d . . . . .
Er1 Er 0.55865(2) 0.29841(2) 0.87730(2) 0.01199(5) Uani 1 1 d . . . . .
Br1B Br 1.12404(4) 0.23284(3) 1.08941(2) 0.01621(11) Uani 1 1 d . . . . .
Br2A Br 0.48581(4) -0.10031(3) 0.53694(2) 0.01971(12) Uani 1 1 d . . . . .
Br2B Br 0.57730(4) -0.58539(3) 0.52059(3) 0.02327(12) Uani 1 1 d . . . . .
Br1A Br 1.06246(4) 0.72545(3) 1.09596(2) 0.02070(12) Uani 1 1 d . . . . .
Zn2 Zn 0.81348(4) -0.12042(3) 0.75263(3) 0.00944(11) Uani 1 1 d . . . . .
Zn1 Zn 0.72523(4) 0.36262(3) 0.77421(3) 0.01080(12) Uani 1 1 d . . . . .
O1D O 1.0059(2) -0.07700(18) 0.67983(14) 0.0119(7) Uani 1 1 d . . . . .
O1A O 0.5909(3) 0.4202(2) 0.97481(16) 0.0209(8) Uani 1 1 d . . . . .
O3F O 0.3115(3) 0.3073(2) 0.98583(18) 0.0290(9) Uani 1 1 d . . . . .
O1G O 1.1267(2) -0.16494(19) 0.86133(15) 0.0159(7) Uani 1 1 d . . . . .
O2A O 0.7318(2) 0.39994(18) 0.87875(14) 0.0127(7) Uani 1 1 d . . . . .
O2C O 0.6060(2) 0.40177(19) 0.72887(15) 0.0143(7) Uani 1 1 d . . . . .
O3B O 0.8738(2) -0.23031(17) 0.71977(14) 0.0101(7) Uani 1 1 d . . . . .
O4B O 1.0405(3) -0.27130(19) 0.64574(16) 0.0173(8) Uani 1 1 d . . . . .
N2A N 0.7898(3) 0.2926(2) 0.69217(18) 0.0108(8) Uani 1 1 d . . . . .
O3A O 0.6288(2) 0.24201(18) 0.77947(14) 0.0107(7) Uani 1 1 d . . . . .
O4A O 0.4079(3) 0.18153(19) 0.80139(16) 0.0204(8) Uani 1 1 d . . . . .
O2B O 0.9716(2) -0.06950(17) 0.81745(14) 0.0091(7) Uani 1 1 d . . . . .
O1H O 1.2457(2) -0.18810(19) 0.75166(16) 0.0163(7) Uani 1 1 d . . . . .
O2H O 1.2129(2) -0.11411(18) 0.68277(15) 0.0132(7) Uani 1 1 d . . . . .
O3H O 1.3731(3) -0.1437(2) 0.69631(17) 0.0247(8) Uani 1 1 d . . . . .
O1C O 0.5026(2) 0.37450(19) 0.80554(15) 0.0148(7) Uani 1 1 d . . . . .
O1B O 1.2039(2) -0.02103(18) 0.81273(15) 0.0125(7) Uani 1 1 d . . . . .
N1A N 0.8658(3) 0.4707(2) 0.78579(18) 0.0108(8) Uani 1 1 d . . . . .
C7A C 0.8585(4) 0.5855(3) 1.0420(2) 0.0156(11) Uani 1 1 d . . . . .
H7A H 0.841261 0.610131 1.084410 0.019 Uiso 1 1 calc R U . . .
C4B C 0.9263(4) 0.0237(3) 0.9156(2) 0.0091(10) Uani 1 1 d . . . . .
O1E O 0.6847(3) 0.2789(2) 0.96683(17) 0.0250(8) Uani 1 1 d . . . . .
C5B C 0.9629(4) 0.0940(3) 0.9780(2) 0.0112(10) Uani 1 1 d . . . . .
H5B H 0.910336 0.111538 1.002487 0.013 Uiso 1 1 calc R U . . .
C3B C 1.0056(4) -0.0030(3) 0.8774(2) 0.0102(10) Uani 1 1 d . . . . .
O2D O 0.8315(2) -0.06487(18) 0.67812(15) 0.0124(7) Uani 1 1 d . . . . .
C15B C 0.8111(4) -0.3104(3) 0.6789(2) 0.0100(10) Uani 1 1 d . U . . .
O2E O 0.5857(3) 0.1579(2) 0.88443(17) 0.0282(9) Uani 1 1 d . . . . .
C19B C 0.6308(4) -0.4264(3) 0.6360(2) 0.0141(11) Uani 1 1 d . . . . .
H19B H 0.555785 -0.446753 0.638300 0.017 Uiso 1 1 calc R U . . .
O1F O 0.4446(3) 0.2501(2) 0.95344(16) 0.0211(8) Uani 1 1 d . . . . .
C12B C 0.5849(4) -0.2136(3) 0.6641(2) 0.0162(11) Uani 1 1 d . . . . .
H126 H 0.586645 -0.155209 0.661406 0.024 Uiso 1 1 calc R U . . .
H125 H 0.508263 -0.248306 0.657664 0.024 Uiso 1 1 calc R U . . .
H124 H 0.618599 -0.242824 0.628656 0.024 Uiso 1 1 calc R U . . .
C17A C 0.4553(4) 0.0260(3) 0.6545(2) 0.0154(11) Uani 1 1 d . . . . .
H45 H 0.383238 -0.013226 0.644353 0.019 Uiso 1 1 calc R U . . .
N1G N 1.1016(3) -0.2493(3) 0.8421(2) 0.0184(9) Uani 1 1 d . . . . .
C18A C 0.5294(4) 0.0064(3) 0.6147(2) 0.0131(10) Uani 1 1 d . . . . .
C6B C 1.0769(4) 0.1381(3) 1.0042(2) 0.0106(10) Uani 1 1 d . . . . .
C6A C 0.9586(4) 0.6220(3) 1.0287(2) 0.0127(10) Uani 1 1 d . . . . .
C14B C 0.6976(4) -0.3445(3) 0.6821(2) 0.0120(10) Uani 1 1 d . . . . .
N2B N 0.6481(3) -0.2049(2) 0.73277(18) 0.0108(8) Uani 1 1 d . . . . .
C18B C 0.6733(4) -0.4779(3) 0.5871(2) 0.0152(11) Uani 1 1 d . . . . .
O2G O 1.0520(3) -0.28905(19) 0.77818(16) 0.0182(8) Uani 1 1 d . . . . .
C2B C 1.1205(4) 0.0452(3) 0.9043(2) 0.0085(9) Uani 1 1 d . . . . .
C20A C 0.3999(4) 0.1195(3) 0.7497(2) 0.0183(11) Uani 1 1 d . . . . .
H57 H 0.330269 0.076353 0.733100 0.022 Uiso 1 1 calc R U . . .
C13B C 0.6482(4) -0.2940(3) 0.7376(2) 0.0125(10) Uani 1 1 d . . . . .
H133 H 0.571507 -0.328729 0.733741 0.015 Uiso 1 1 calc R U . . .
H134 H 0.691122 -0.286789 0.782702 0.015 Uiso 1 1 calc R U . . .
C14A C 0.6712(4) 0.1428(3) 0.6841(2) 0.0111(10) Uani 1 1 d . . . . .
O3E O 0.6926(3) 0.1482(3) 0.9728(2) 0.0427(11) Uani 1 1 d . . . . .
C20B C 0.9661(4) -0.3424(3) 0.6181(2) 0.0164(11) Uani 1 1 d . . . . .
H20B H 0.984821 -0.385945 0.585413 0.020 Uiso 1 1 calc R U . . .
C9D C 0.9595(3) 0.0378(3) 0.6411(2) 0.0101(9) Uani 1 1 d . U . . .
N1H N 1.2801(3) -0.1483(2) 0.7104(2) 0.0153(9) Uani 1 1 d . . . . .
C12C C 0.3775(4) 0.3924(3) 0.6539(2) 0.0156(11) Uani 1 1 d . . . . .
C3D C 1.1908(4) 0.2793(3) 0.7732(3) 0.0222(12) Uani 1 1 d . . . . .
H3D H 1.242688 0.332163 0.802329 0.027 Uiso 1 1 calc R U . . .
N1F N 0.3785(3) 0.2974(2) 0.9477(2) 0.0183(9) Uani 1 1 d . . . . .
C16A C 0.4867(4) 0.1056(3) 0.7114(2) 0.0126(10) Uani 1 1 d . . . . .
C13D C 1.0371(3) 0.1178(3) 0.6860(2) 0.0114(10) Uani 1 1 d . . . . .
C1B C 1.2105(4) 0.0342(3) 0.8692(2) 0.0116(10) Uani 1 1 d . . . . .
H1B H 1.281684 0.073006 0.891530 0.014 Uiso 1 1 calc R U . . .
O2F O 0.3861(3) 0.3344(2) 0.90064(16) 0.0183(8) Uani 1 1 d . . . . .
C1C C 0.4690(4) 0.5624(3) 0.8332(2) 0.0220(12) Uani 1 1 d . . . . .
H1C H 0.524764 0.542995 0.853637 0.026 Uiso 1 1 calc R U . . .
C7B C 1.1547(4) 0.1145(3) 0.9682(2) 0.0123(10) Uani 1 1 d . . . . .
H7B H 1.230731 0.144341 0.985841 0.015 Uiso 1 1 calc R U . . .
C14C C 0.3273(4) 0.5459(3) 0.7329(3) 0.0219(12) Uani 1 1 d . . . . .
C8A C 0.9475(4) 0.4800(3) 0.8482(2) 0.0137(10) Uani 1 1 d . . . . .
H81A H 1.018687 0.521285 0.849545 0.016 Uiso 1 1 calc R U . . .
H82A H 0.959867 0.422392 0.844490 0.016 Uiso 1 1 calc R U . . .
C12A C 0.7254(4) 0.2826(3) 0.6240(2) 0.0171(11) Uani 1 1 d . . . . .
H122 H 0.647174 0.254673 0.620691 0.026 Uiso 1 1 calc R U . . .
H123 H 0.752288 0.246185 0.588398 0.026 Uiso 1 1 calc R U . . .
H121 H 0.734535 0.340491 0.618377 0.026 Uiso 1 1 calc R U . . .
C17B C 0.7837(4) -0.4502(3) 0.5851(2) 0.0146(10) Uani 1 1 d . . . . .
H17B H 0.813169 -0.486888 0.553666 0.018 Uiso 1 1 calc R U . . .
C13C C 0.4112(4) 0.5138(3) 0.7633(2) 0.0179(11) Uani 1 1 d . . . . .
C2A C 0.7798(4) 0.5103(3) 0.9918(2) 0.0146(11) Uani 1 1 d . . . . .
C11A C 0.9079(3) 0.3483(3) 0.7026(2) 0.0142(10) Uani 1 1 d . . . . .
H112 H 0.934549 0.332349 0.659894 0.017 Uiso 1 1 calc R U . . .
H111 H 0.955850 0.336918 0.738088 0.017 Uiso 1 1 calc R U . . .
C19A C 0.6375(4) 0.0642(3) 0.6291(2) 0.0152(11) Uani 1 1 d . . . . .
H84 H 0.687596 0.049866 0.601288 0.018 Uiso 1 1 calc R U . . .
C5A C 0.9848(4) 0.5877(3) 0.9656(2) 0.0140(10) Uani 1 1 d . . . . .
H5A H 1.053095 0.615012 0.956779 0.017 Uiso 1 1 calc R U . . .
C4D C 1.1495(4) 0.2724(3) 0.7069(3) 0.0190(11) Uani 1 1 d . . . . .
H4D H 1.173222 0.320903 0.691222 0.023 Uiso 1 1 calc R U . . .
C9C C 0.4345(4) 0.4373(3) 0.7235(2) 0.0143(10) Uani 1 1 d . . . . .
C15A C 0.5953(4) 0.1661(3) 0.7267(2) 0.0108(10) Uani 1 1 d . . . . .
O3G O 1.1211(3) -0.2909(2) 0.88110(18) 0.0260(9) Uani 1 1 d . . . . .
C13A C 0.7888(3) 0.2041(3) 0.6985(2) 0.0116(10) Uani 1 1 d . . . . .
H131 H 0.827034 0.211764 0.744925 0.014 Uiso 1 1 calc R U . . .
H132 H 0.829890 0.176617 0.666165 0.014 Uiso 1 1 calc R U . . .
C11C C 0.2932(4) 0.4255(3) 0.6240(2) 0.0184(11) Uani 1 1 d . . . . .
C4A C 0.9108(4) 0.5130(3) 0.9152(2) 0.0128(10) Uani 1 1 d . . . . .
C12D C 0.9129(4) 0.0307(3) 0.5731(2) 0.0125(10) Uani 1 1 d . U . . .
C9B C 0.7877(4) 0.0635(3) 0.8100(2) 0.0139(10) Uani 1 1 d . . . . .
H91B H 0.868169 0.086603 0.819690 0.021 Uiso 1 1 calc R U . . .
H92B H 0.757739 0.103328 0.841205 0.021 Uiso 1 1 calc R U . . .
H93B H 0.757609 0.058301 0.763150 0.021 Uiso 1 1 calc R U . . .
C11B C 0.5962(4) -0.1603(3) 0.7888(2) 0.0127(10) Uani 1 1 d . . . . .
H114 H 0.619224 -0.173755 0.830724 0.015 Uiso 1 1 calc R U . . .
H113 H 0.514851 -0.183072 0.774829 0.015 Uiso 1 1 calc R U . . .
C8D C 0.8331(4) -0.0482(3) 0.5255(2) 0.0155(10) Uani 1 1 d . . . . .
H8D H 0.806494 -0.097164 0.540131 0.019 Uiso 1 1 calc R U . . .
C10C C 0.2710(4) 0.5009(3) 0.6647(3) 0.0241(12) Uani 1 1 d . . . . .
H10C H 0.216129 0.521988 0.645402 0.029 Uiso 1 1 calc R U . . .
C5C C 0.2341(4) 0.3785(3) 0.5543(3) 0.0236(11) Uani 1 1 d . . . . .
H5C H 0.179377 0.399310 0.534461 0.028 Uiso 1 1 calc R U . . .
N1B N 0.7562(3) -0.0252(2) 0.81934(18) 0.0098(8) Uani 1 1 d . . . . .
C16B C 0.8544(4) -0.3669(3) 0.6298(2) 0.0114(10) Uani 1 1 d . . . . .
N1E N 0.6562(4) 0.1936(3) 0.9424(2) 0.0268(11) Uani 1 1 d . . . . .
C6C C 0.2554(4) 0.3046(3) 0.5165(3) 0.0254(13) Uani 1 1 d . . . . .
H6C H 0.216048 0.275161 0.470992 0.030 Uiso 1 1 calc R U . . .
C9A C 0.8344(4) 0.5541(3) 0.7911(2) 0.0175(11) Uani 1 1 d . . . . .
H93A H 0.778479 0.544699 0.750979 0.026 Uiso 1 1 calc R U . . .
H91A H 0.899783 0.601158 0.793696 0.026 Uiso 1 1 calc R U . . .
H92A H 0.804713 0.570500 0.831984 0.026 Uiso 1 1 calc R U . . .
C91D C 0.9299(4) -0.0412(3) 0.6673(2) 0.0109(10) Uani 1 1 d . U . . .
C3I C 0.5945(4) 0.0756(4) 1.0946(3) 0.0391(15) Uani 1 1 d . . . . .
H33I H 0.652171 0.082343 1.068359 0.059 Uiso 1 1 calc R U . . .
H32I H 0.573838 0.015596 1.096646 0.059 Uiso 1 1 calc R U . . .
H31I H 0.622060 0.117036 1.140758 0.059 Uiso 1 1 calc R U . . .
C91C C 0.5202(4) 0.4014(3) 0.7553(2) 0.0157(11) Uani 1 1 d . . . . .
C14D C 1.0703(4) 0.1920(3) 0.6607(2) 0.0129(10) Uani 1 1 d . . . . .
C8C C 0.3955(4) 0.3132(3) 0.6123(2) 0.0182(11) Uani 1 1 d . . . . .
H8C H 0.447953 0.289518 0.631032 0.022 Uiso 1 1 calc R U . . .
C10A C 0.9143(4) 0.4459(3) 0.7240(2) 0.0159(11) Uani 1 1 d . . . . .
H101 H 0.992227 0.481576 0.734051 0.019 Uiso 1 1 calc R U . . .
H102 H 0.873586 0.458527 0.686141 0.019 Uiso 1 1 calc R U . . .
C3A C 0.8063(4) 0.4723(3) 0.9271(2) 0.0129(10) Uani 1 1 d . . . . .
C10B C 0.6321(4) -0.0607(3) 0.8030(2) 0.0127(10) Uani 1 1 d . U . . .
H104 H 0.601549 -0.046921 0.762700 0.015 Uiso 1 1 calc R U . . .
H103 H 0.602427 -0.032106 0.841662 0.015 Uiso 1 1 calc R U . . .
C8B C 0.8018(3) -0.0210(3) 0.8912(2) 0.0104(10) Uani 1 1 d . . . . .
H82B H 0.785758 -0.081396 0.893694 0.012 Uiso 1 1 calc R U . . .
H81B H 0.762934 0.011093 0.922466 0.012 Uiso 1 1 calc R U . . .
C10D C 1.0261(4) 0.1843(3) 0.5938(2) 0.0160(11) Uani 1 1 d . . . . .
H10D H 1.048866 0.232997 0.578198 0.019 Uiso 1 1 calc R U . . .
N1I N 0.4177(4) 0.1063(3) 1.0369(2) 0.0369(12) Uani 1 1 d . . . . .
C7C C 0.3382(4) 0.2718(3) 0.5463(3) 0.0215(12) Uani 1 1 d . . . . .
H7C H 0.353101 0.221054 0.519857 0.026 Uiso 1 1 calc R U . . .
C2I C 0.4958(5) 0.0935(3) 1.0613(3) 0.0250(12) Uani 1 1 d . . . . .
C1D C 1.0820(4) 0.1286(3) 0.7563(2) 0.0145(10) Uani 1 1 d . . . . .
H1D H 1.060562 0.081466 0.773742 0.017 Uiso 1 1 calc R U . . .
C7D C 0.7957(4) -0.0530(3) 0.4594(2) 0.0177(11) Uani 1 1 d . . . . .
H7D H 0.744356 -0.105444 0.429332 0.021 Uiso 1 1 calc R U . . .
C11D C 0.9486(4) 0.1063(3) 0.5485(2) 0.0139(10) Uani 1 1 d . U . . .
C1A C 0.6728(4) 0.4823(3) 1.0101(2) 0.0201(12) Uani 1 1 d . . . . .
H1A H 0.665054 0.514851 1.053323 0.024 Uiso 1 1 calc R U . . .
C5D C 0.9060(4) 0.0968(3) 0.4786(2) 0.0174(11) Uani 1 1 d . . . . .
H5D H 0.929012 0.144816 0.462276 0.021 Uiso 1 1 calc R U . . .
C2D C 1.1557(4) 0.2073(3) 0.7979(3) 0.0200(11) Uani 1 1 d . . . . .
H2D H 1.183447 0.213466 0.843784 0.024 Uiso 1 1 calc R U . . .
C6D C 0.8326(4) 0.0195(3) 0.4352(2) 0.0196(11) Uani 1 1 d . . . . .
H6D H 0.806723 0.014386 0.389267 0.024 Uiso 1 1 calc R U . . .
C2J C 0.8681(5) 0.3470(4) 0.5010(3) 0.0314(14) Uani 1 1 d . . . . .
N1J N 0.9427(4) 0.3978(3) 0.5414(3) 0.0411(13) Uani 1 1 d . . . . .
C2C C 0.4449(5) 0.6359(3) 0.8707(3) 0.0320(14) Uani 1 1 d . . . . .
H2C H 0.485030 0.667005 0.915797 0.038 Uiso 1 1 calc R U . . .
C4C C 0.3023(4) 0.6224(3) 0.7748(3) 0.0327(14) Uani 1 1 d . . . . .
H4C H 0.246283 0.642743 0.755932 0.039 Uiso 1 1 calc R U . . .
C3C C 0.3583(5) 0.6655(4) 0.8410(3) 0.0377(15) Uani 1 1 d . . . . .
H3C H 0.340194 0.714753 0.867245 0.045 Uiso 1 1 calc R U . . .
C3J C 0.7732(5) 0.2824(4) 0.4471(3) 0.0440(16) Uani 1 1 d . . . . .
H32J H 0.765890 0.302077 0.407189 0.066 Uiso 1 1 calc R U . . .
H31J H 0.705196 0.278106 0.464516 0.066 Uiso 1 1 calc R U . . .
H33J H 0.786372 0.224867 0.434471 0.066 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er2 O1D 2.303(3) . ?
Er2 O1B 2.322(3) . ?
Er2 O2B 2.341(3) . ?
Er2 O4B 2.347(3) . ?
Er2 O3B 2.352(3) . ?
Er2 O1G 2.404(3) . ?
Er2 O2G 2.404(3) . ?
Er2 O1H 2.427(3) . ?
Er2 O2H 2.477(3) . ?
Er2 N1G 2.830(4) . ?
Er2 N1H 2.865(4) . ?
Er2 Zn2 3.3597(5) . ?
Er1 O1A 2.305(3) . ?
Er1 O1C 2.312(3) . ?
Er1 O4A 2.340(3) . ?
Er1 O3A 2.342(3) . ?
Er1 O2A 2.378(3) . ?
Er1 O1E 2.405(3) . ?
Er1 O1F 2.411(3) . ?
Er1 O2E 2.427(3) . ?
Er1 O2F 2.443(3) . ?
Er1 N1E 2.831(4) . ?
Er1 N1F 2.833(4) . ?
Er1 Zn1 3.3523(6) . ?
Br1B C6B 1.894(4) . ?
Br2A C18A 1.910(4) . ?
Br2B C18B 1.900(4) . ?
Br1A C6A 1.904(4) . ?
Zn2 O2D 1.989(3) . ?
Zn2 O2B 2.072(3) . ?
Zn2 O3B 2.082(3) . ?
Zn2 N1B 2.100(3) . ?
Zn2 N2B 2.107(3) . ?
Zn1 O2C 1.981(3) . ?
Zn1 O2A 2.048(3) . ?
Zn1 O3A 2.078(3) . ?
Zn1 N1A 2.100(3) . ?
Zn1 N2A 2.128(3) . ?
O1D C91D 1.264(5) . ?
O1A C1A 1.225(5) . ?
O3F N1F 1.229(5) . ?
O1G N1G 1.263(4) . ?
O2A C3A 1.351(5) . ?
O2C C91C 1.266(5) . ?
O3B C15B 1.322(5) . ?
O4B C20B 1.228(5) . ?
N2A C12A 1.467(5) . ?
N2A C13A 1.477(5) . ?
N2A C11A 1.489(5) . ?
O3A C15A 1.329(5) . ?
O4A C20A 1.219(5) . ?
O2B C3B 1.332(5) . ?
O1H N1H 1.258(5) . ?
O2H N1H 1.271(5) . ?
O3H N1H 1.226(4) . ?
O1C C91C 1.250(5) . ?
O1B C1B 1.235(5) . ?
N1A C10A 1.476(5) . ?
N1A C8A 1.479(5) . ?
N1A C9A 1.480(5) . ?
C7A C6A 1.347(6) . ?
C7A C2A 1.410(6) . ?
C4B C5B 1.395(6) . ?
C4B C3B 1.419(6) . ?
C4B C8B 1.504(6) . ?
O1E N1E 1.277(5) . ?
C5B C6B 1.392(6) . ?
C3B C2B 1.415(6) . ?
O2D C91D 1.267(5) . ?
C15B C14B 1.413(6) . ?
C15B C16B 1.424(6) . ?
O2E N1E 1.278(5) . ?
C19B C18B 1.372(6) . ?
C19B C14B 1.390(6) . ?
O1F N1F 1.274(5) . ?
C12B N2B 1.476(5) . ?
C17A C18A 1.352(6) . ?
C17A C16A 1.413(6) . ?
N1G O3G 1.218(5) . ?
N1G O2G 1.286(5) . ?
C18A C19A 1.390(6) . ?
C6B C7B 1.363(6) . ?
C6A C5A 1.377(6) . ?
C14B C13B 1.507(6) . ?
N2B C13B 1.479(5) . ?
N2B C11B 1.495(5) . ?
C18B C17B 1.357(6) . ?
C2B C7B 1.407(5) . ?
C2B C1B 1.436(6) . ?
C20A C16A 1.449(6) . ?
C14A C19A 1.381(5) . ?
C14A C15A 1.422(6) . ?
C14A C13A 1.505(6) . ?
O3E N1E 1.217(5) . ?
C20B C16B 1.431(6) . ?
C9D C12D 1.404(6) . ?
C9D C13D 1.408(5) . ?
C9D C91D 1.509(6) . ?
C12C C9C 1.412(6) . ?
C12C C8C 1.421(6) . ?
C12C C11C 1.438(6) . ?
C3D C4D 1.354(6) . ?
C3D C2D 1.399(6) . ?
N1F O2F 1.273(5) . ?
C16A C15A 1.410(6) . ?
C13D C1D 1.424(6) . ?
C13D C14D 1.433(6) . ?
C1C C2C 1.357(6) . ?
C1C C13C 1.428(6) . ?
C14C C10C 1.386(7) . ?
C14C C13C 1.427(7) . ?
C14C C4C 1.432(6) . ?
C8A C4A 1.506(6) . ?
C17B C16B 1.409(6) . ?
C13C C9C 1.406(6) . ?
C2A C3A 1.421(6) . ?
C2A C1A 1.442(6) . ?
C11A C10A 1.503(6) . ?
C5A C4A 1.385(6) . ?
C4D C14D 1.428(6) . ?
C9C C91C 1.500(6) . ?
C11C C10C 1.393(6) . ?
C11C C5C 1.425(6) . ?
C4A C3A 1.402(6) . ?
C12D C8D 1.427(6) . ?
C12D C11D 1.448(6) . ?
C9B N1B 1.472(5) . ?
C11B C10B 1.504(5) . ?
C8D C7D 1.350(6) . ?
C5C C6C 1.346(6) . ?
N1B C10B 1.480(5) . ?
N1B C8B 1.488(5) . ?
C6C C7C 1.419(7) . ?
C3I C2I 1.464(7) . ?
C14D C10D 1.372(6) . ?
C8C C7C 1.349(6) . ?
C10D C11D 1.392(6) . ?
N1I C2I 1.131(6) . ?
C1D C2D 1.357(6) . ?
C7D C6D 1.402(6) . ?
C11D C5D 1.416(6) . ?
C5D C6D 1.354(6) . ?
C2J N1J 1.137(7) . ?
C2J C3J 1.468(8) . ?
C2C C3C 1.421(7) . ?
C4C C3C 1.349(7) . ?

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
O1D Er2 O1B 87.39(10) . . ?
O1D Er2 O2B 76.88(10) . . ?
O1B Er2 O2B 75.29(9) . . ?
O1D Er2 O4B 86.59(11) . . ?
O1B Er2 O4B 137.77(10) . . ?
O2B Er2 O4B 142.70(10) . . ?
O1D Er2 O3B 80.80(10) . . ?
O1B Er2 O3B 145.21(9) . . ?
O2B Er2 O3B 70.20(9) . . ?
O4B Er2 O3B 74.32(10) . . ?
O1D Er2 O1G 150.51(10) . . ?
O1B Er2 O1G 72.66(10) . . ?
O2B Er2 O1G 77.16(10) . . ?
O4B Er2 O1G 122.78(11) . . ?
O3B Er2 O1G 103.18(10) . . ?
O1D Er2 O2G 150.92(10) . . ?
O1B Er2 O2G 121.68(11) . . ?
O2B Er2 O2G 108.07(10) . . ?
O4B Er2 O2G 72.25(11) . . ?
O3B Er2 O2G 74.51(10) . . ?
O1G Er2 O2G 53.20(10) . . ?
O1D Er2 O1H 123.60(10) . . ?
O1B Er2 O1H 74.12(10) . . ?
O2B Er2 O1H 141.78(10) . . ?
O4B Er2 O1H 74.81(10) . . ?
O3B Er2 O1H 138.83(10) . . ?
O1G Er2 O1H 72.26(10) . . ?
O2G Er2 O1H 70.56(10) . . ?
O1D Er2 O2H 71.52(10) . . ?
O1B Er2 O2H 68.77(9) . . ?
O2B Er2 O2H 132.46(9) . . ?
O4B Er2 O2H 69.69(10) . . ?
O3B Er2 O2H 135.26(10) . . ?
O1G Er2 O2H 118.29(10) . . ?
O2G Er2 O2H 116.90(10) . . ?
O1H Er2 O2H 52.08(10) . . ?
O1D Er2 N1G 168.56(10) . . ?
O1B Er2 N1G 96.56(11) . . ?
O2B Er2 N1G 93.70(10) . . ?
O4B Er2 N1G 97.46(12) . . ?
O3B Er2 N1G 89.97(11) . . ?
O1G Er2 N1G 26.36(10) . . ?
O2G Er2 N1G 26.90(10) . . ?
O1H Er2 N1G 67.84(10) . . ?
O2H Er2 N1G 119.91(10) . . ?
O1D Er2 N1H 97.78(11) . . ?
O1B Er2 N1H 68.32(10) . . ?
O2B Er2 N1H 143.46(10) . . ?
O4B Er2 N1H 71.19(10) . . ?
O3B Er2 N1H 145.50(10) . . ?
O1G Er2 N1H 94.77(11) . . ?
O2G Er2 N1H 94.06(11) . . ?
O1H Er2 N1H 25.84(10) . . ?
O2H Er2 N1H 26.27(10) . . ?
N1G Er2 N1H 93.65(11) . . ?
O1D Er2 Zn2 61.65(7) . . ?
O1B Er2 Zn2 108.29(7) . . ?
O2B Er2 Zn2 37.54(7) . . ?
O4B Er2 Zn2 105.27(8) . . ?
O3B Er2 Zn2 37.82(7) . . ?
O1G Er2 Zn2 103.64(7) . . ?
O2G Er2 Zn2 104.25(7) . . ?
O1H Er2 Zn2 174.62(7) . . ?
O2H Er2 Zn2 133.16(7) . . ?
N1G Er2 Zn2 106.92(8) . . ?
N1H Er2 Zn2 159.43(8) . . ?
O1A Er1 O1C 92.04(11) . . ?
O1A Er1 O4A 139.25(11) . . ?
O1C Er1 O4A 81.79(11) . . ?
O1A Er1 O3A 143.47(11) . . ?
O1C Er1 O3A 78.41(10) . . ?
O4A Er1 O3A 74.76(10) . . ?
O1A Er1 O2A 74.00(10) . . ?
O1C Er1 O2A 77.59(10) . . ?
O4A Er1 O2A 141.55(10) . . ?
O3A Er1 O2A 69.53(9) . . ?
O1A Er1 O1E 72.88(11) . . ?
O1C Er1 O1E 154.52(11) . . ?
O4A Er1 O1E 123.05(11) . . ?
O3A Er1 O1E 101.33(11) . . ?
O2A Er1 O1E 78.53(11) . . ?
O1A Er1 O1F 72.94(11) . . ?
O1C Er1 O1F 122.04(11) . . ?
O4A Er1 O1F 76.55(11) . . ?
O3A Er1 O1F 141.48(10) . . ?
O2A Er1 O1F 141.78(10) . . ?
O1E Er1 O1F 73.88(11) . . ?
O1A Er1 O2E 121.78(12) . . ?
O1C Er1 O2E 146.15(11) . . ?
O4A Er1 O2E 71.68(12) . . ?
O3A Er1 O2E 74.67(11) . . ?
O2A Er1 O2E 110.87(11) . . ?
O1E Er1 O2E 53.39(11) . . ?
O1F Er1 O2E 72.25(11) . . ?
O1A Er1 O2F 67.28(10) . . ?
O1C Er1 O2F 69.46(10) . . ?
O4A Er1 O2F 72.91(10) . . ?
O3A Er1 O2F 136.89(10) . . ?
O2A Er1 O2F 127.11(10) . . ?
O1E Er1 O2F 120.05(11) . . ?
O1F Er1 O2F 52.92(11) . . ?
O2E Er1 O2F 119.69(11) . . ?
O1A Er1 N1E 97.02(13) . . ?
O1C Er1 N1E 166.97(11) . . ?
O4A Er1 N1E 97.18(13) . . ?
O3A Er1 N1E 88.76(11) . . ?
O2A Er1 N1E 95.88(12) . . ?
O1E Er1 N1E 26.68(11) . . ?
O1F Er1 N1E 69.89(11) . . ?
O2E Er1 N1E 26.74(11) . . ?
O2F Er1 N1E 122.80(11) . . ?
O1A Er1 N1F 64.94(10) . . ?
O1C Er1 N1F 96.08(11) . . ?
O4A Er1 N1F 75.67(11) . . ?
O3A Er1 N1F 150.41(10) . . ?
O2A Er1 N1F 138.24(10) . . ?
O1E Er1 N1F 95.82(12) . . ?
O1F Er1 N1F 26.58(11) . . ?
O2E Er1 N1F 97.28(12) . . ?
O2F Er1 N1F 26.62(11) . . ?
N1E Er1 N1F 96.25(12) . . ?
O1A Er1 Zn1 107.20(8) . . ?
O1C Er1 Zn1 60.25(8) . . ?
O4A Er1 Zn1 104.36(8) . . ?
O3A Er1 Zn1 37.82(7) . . ?
O2A Er1 Zn1 37.21(7) . . ?
O1E Er1 Zn1 103.92(8) . . ?
O1F Er1 Zn1 177.70(8) . . ?
O2E Er1 Zn1 105.95(8) . . ?
O2F Er1 Zn1 129.32(8) . . ?
N1E Er1 Zn1 107.85(8) . . ?
N1F Er1 Zn1 155.60(9) . . ?
O2D Zn2 O2B 103.24(11) . . ?
O2D Zn2 O3B 102.39(12) . . ?
O2B Zn2 O3B 81.01(11) . . ?
O2D Zn2 N1B 99.13(13) . . ?
O2B Zn2 N1B 90.27(12) . . ?
O3B Zn2 N1B 158.11(13) . . ?
O2D Zn2 N2B 110.00(13) . . ?
O2B Zn2 N2B 146.75(13) . . ?
O3B Zn2 N2B 91.06(12) . . ?
N1B Zn2 N2B 85.29(13) . . ?
O2D Zn2 Er2 89.01(8) . . ?
O2B Zn2 Er2 43.50(7) . . ?
O3B Zn2 Er2 43.85(8) . . ?
N1B Zn2 Er2 133.42(10) . . ?
N2B Zn2 Er2 134.60(9) . . ?
O2C Zn1 O2A 109.02(12) . . ?
O2C Zn1 O3A 99.93(12) . . ?
O2A Zn1 O3A 81.42(11) . . ?
O2C Zn1 N1A 99.76(13) . . ?
O2A Zn1 N1A 91.91(13) . . ?
O3A Zn1 N1A 160.31(13) . . ?
O2C Zn1 N2A 105.45(13) . . ?
O2A Zn1 N2A 145.44(13) . . ?
O3A Zn1 N2A 90.39(12) . . ?
N1A Zn1 N2A 84.64(13) . . ?
O2C Zn1 Er1 90.45(9) . . ?
O2A Zn1 Er1 44.61(8) . . ?
O3A Zn1 Er1 43.70(8) . . ?
N1A Zn1 Er1 135.85(10) . . ?
N2A Zn1 Er1 133.80(10) . . ?
C91D O1D Er2 143.2(3) . . ?
C1A O1A Er1 135.6(3) . . ?
N1G O1G Er2 96.0(2) . . ?
C3A O2A Zn1 126.0(3) . . ?
C3A O2A Er1 134.8(3) . . ?
Zn1 O2A Er1 98.18(11) . . ?
C91C O2C Zn1 117.0(3) . . ?
C15B O3B Zn2 124.4(3) . . ?
C15B O3B Er2 134.9(3) . . ?
Zn2 O3B Er2 98.33(10) . . ?
C20B O4B Er2 132.4(3) . . ?
C12A N2A C13A 110.4(3) . . ?
C12A N2A C11A 110.2(3) . . ?
C13A N2A C11A 109.9(3) . . ?
C12A N2A Zn1 111.7(3) . . ?
C13A N2A Zn1 109.4(3) . . ?
C11A N2A Zn1 105.1(2) . . ?
C15A O3A Zn1 123.8(3) . . ?
C15A O3A Er1 134.1(3) . . ?
Zn1 O3A Er1 98.49(10) . . ?
C20A O4A Er1 134.1(3) . . ?
C3B O2B Zn2 128.2(3) . . ?
C3B O2B Er2 132.6(3) . . ?
Zn2 O2B Er2 98.96(10) . . ?
N1H O1H Er2 96.9(2) . . ?
N1H O2H Er2 94.2(2) . . ?
C91C O1C Er1 145.7(3) . . ?
C1B O1B Er2 131.6(3) . . ?
C10A N1A C8A 109.5(3) . . ?
C10A N1A C9A 110.0(3) . . ?
C8A N1A C9A 111.7(3) . . ?
C10A N1A Zn1 106.6(2) . . ?
C8A N1A Zn1 107.2(3) . . ?
C9A N1A Zn1 111.7(3) . . ?
C6A C7A C2A 120.3(4) . . ?
C5B C4B C3B 120.1(4) . . ?
C5B C4B C8B 117.6(4) . . ?
C3B C4B C8B 122.3(4) . . ?
N1E O1E Er1 95.6(3) . . ?
C6B C5B C4B 120.9(4) . . ?
O2B C3B C2B 121.8(4) . . ?
O2B C3B C4B 120.6(4) . . ?
C2B C3B C4B 117.6(4) . . ?
C91D O2D Zn2 117.0(3) . . ?
O3B C15B C14B 121.6(4) . . ?
O3B C15B C16B 121.8(4) . . ?
C14B C15B C16B 116.6(4) . . ?
N1E O2E Er1 94.5(3) . . ?
C18B C19B C14B 121.3(4) . . ?
N1F O1F Er1 95.5(3) . . ?
C18A C17A C16A 120.4(4) . . ?
O3G N1G O1G 123.0(4) . . ?
O3G N1G O2G 121.8(4) . . ?
O1G N1G O2G 115.3(4) . . ?
O3G N1G Er2 176.8(3) . . ?
O1G N1G Er2 57.7(2) . . ?
O2G N1G Er2 57.8(2) . . ?
C17A C18A C19A 120.6(4) . . ?
C17A C18A Br2A 120.2(3) . . ?
C19A C18A Br2A 119.2(3) . . ?
C7B C6B C5B 120.2(4) . . ?
C7B C6B Br1B 119.8(3) . . ?
C5B C6B Br1B 120.0(3) . . ?
C7A C6A C5A 120.7(4) . . ?
C7A C6A Br1A 119.9(3) . . ?
C5A C6A Br1A 119.4(3) . . ?
C19B C14B C15B 120.9(4) . . ?
C19B C14B C13B 118.8(4) . . ?
C15B C14B C13B 120.3(4) . . ?
C12B N2B C13B 110.4(3) . . ?
C12B N2B C11B 110.4(3) . . ?
C13B N2B C11B 108.9(3) . . ?
C12B N2B Zn2 110.8(3) . . ?
C13B N2B Zn2 111.1(3) . . ?
C11B N2B Zn2 105.1(2) . . ?
C17B C18B C19B 119.7(4) . . ?
C17B C18B Br2B 120.0(3) . . ?
C19B C18B Br2B 120.3(4) . . ?
N1G O2G Er2 95.3(2) . . ?
C7B C2B C3B 120.9(4) . . ?
C7B C2B C1B 113.8(4) . . ?
C3B C2B C1B 125.2(4) . . ?
O4A C20A C16A 127.2(4) . . ?
N2B C13B C14B 112.5(4) . . ?
C19A C14A C15A 120.3(4) . . ?
C19A C14A C13A 119.5(4) . . ?
C15A C14A C13A 120.1(4) . . ?
O4B C20B C16B 128.2(4) . . ?
C12D C9D C13D 121.1(4) . . ?
C12D C9D C91D 120.7(4) . . ?
C13D C9D C91D 118.2(4) . . ?
O3H N1H O1H 122.2(4) . . ?
O3H N1H O2H 121.1(4) . . ?
O1H N1H O2H 116.7(4) . . ?
O3H N1H Er2 177.8(3) . . ?
O1H N1H Er2 57.3(2) . . ?
O2H N1H Er2 59.6(2) . . ?
C9C C12C C8C 123.3(4) . . ?
C9C C12C C11C 118.9(4) . . ?
C8C C12C C11C 117.8(4) . . ?
C4D C3D C2D 120.3(4) . . ?
O3F N1F O2F 121.8(4) . . ?
O3F N1F O1F 121.9(4) . . ?
O2F N1F O1F 116.3(4) . . ?
O3F N1F Er1 170.6(3) . . ?
O2F N1F Er1 59.3(2) . . ?
O1F N1F Er1 57.9(2) . . ?
C15A C16A C17A 120.3(4) . . ?
C15A C16A C20A 124.3(4) . . ?
C17A C16A C20A 115.3(4) . . ?
C9D C13D C1D 122.5(4) . . ?
C9D C13D C14D 118.8(4) . . ?
C1D C13D C14D 118.6(4) . . ?
O1B C1B C2B 127.2(4) . . ?
N1F O2F Er1 94.1(2) . . ?
C2C C1C C13C 121.8(5) . . ?
C6B C7B C2B 120.3(4) . . ?
C10C C14C C13C 119.1(4) . . ?
C10C C14C C4C 122.3(5) . . ?
C13C C14C C4C 118.5(5) . . ?
N1A C8A C4A 114.0(4) . . ?
C18B C17B C16B 121.1(4) . . ?
C9C C13C C14C 119.3(4) . . ?
C9C C13C C1C 122.8(4) . . ?
C14C C13C C1C 117.9(4) . . ?
C7A C2A C3A 120.0(4) . . ?
C7A C2A C1A 114.8(4) . . ?
C3A C2A C1A 125.1(4) . . ?
N2A C11A C10A 110.2(3) . . ?
C14A C19A C18A 120.7(4) . . ?
C6A C5A C4A 121.0(4) . . ?
C3D C4D C14D 121.2(4) . . ?
C13C C9C C12C 121.2(4) . . ?
C13C C9C C91C 119.9(4) . . ?
C12C C9C C91C 118.9(4) . . ?
O3A C15A C16A 122.7(4) . . ?
O3A C15A C14A 119.7(4) . . ?
C16A C15A C14A 117.6(4) . . ?
N2A C13A C14A 112.2(3) . . ?
C10C C11C C5C 122.7(5) . . ?
C10C C11C C12C 118.7(4) . . ?
C5C C11C C12C 118.5(4) . . ?
C5A C4A C3A 120.2(4) . . ?
C5A C4A C8A 117.0(4) . . ?
C3A C4A C8A 122.7(4) . . ?
C9D C12D C8D 123.6(4) . . ?
C9D C12D C11D 119.0(4) . . ?
C8D C12D C11D 117.4(4) . . ?
N2B C11B C10B 110.2(3) . . ?
C7D C8D C12D 121.1(4) . . ?
C14C C10C C11C 122.8(5) . . ?
C6C C5C C11C 121.6(5) . . ?
C9B N1B C10B 108.8(3) . . ?
C9B N1B C8B 111.6(3) . . ?
C10B N1B C8B 110.0(3) . . ?
C9B N1B Zn2 113.6(3) . . ?
C10B N1B Zn2 105.9(2) . . ?
C8B N1B Zn2 106.7(2) . . ?
C17B C16B C15B 120.2(4) . . ?
C17B C16B C20B 115.4(4) . . ?
C15B C16B C20B 124.2(4) . . ?
O3E N1E O1E 122.3(5) . . ?
O3E N1E O2E 121.4(5) . . ?
O1E N1E O2E 116.3(4) . . ?
O3E N1E Er1 175.8(3) . . ?
O1E N1E Er1 57.7(2) . . ?
O2E N1E Er1 58.7(2) . . ?
C5C C6C C7C 119.8(5) . . ?
O1D C91D O2D 124.3(4) . . ?
O1D C91D C9D 118.1(4) . . ?
O2D C91D C9D 117.6(4) . . ?
O1C C91C O2C 125.2(4) . . ?
O1C C91C C9C 118.4(4) . . ?
O2C C91C C9C 116.3(4) . . ?
C10D C14D C4D 122.0(4) . . ?
C10D C14D C13D 119.9(4) . . ?
C4D C14D C13D 118.1(4) . . ?
C7C C8C C12C 121.3(5) . . ?
N1A C10A C11A 110.9(4) . . ?
O2A C3A C4A 121.7(4) . . ?
O2A C3A C2A 120.5(4) . . ?
C4A C3A C2A 117.8(4) . . ?
N1B C10B C11B 110.6(3) . . ?
N1B C8B C4B 114.1(4) . . ?
C14D C10D C11D 122.4(4) . . ?
C8C C7C C6C 121.0(5) . . ?
N1I C2I C3I 177.8(6) . . ?
C2D C1D C13D 120.5(4) . . ?
C8D C7D C6D 121.5(4) . . ?
C10D C11D C5D 122.6(4) . . ?
C10D C11D C12D 118.7(4) . . ?
C5D C11D C12D 118.7(4) . . ?
O1A C1A C2A 126.9(4) . . ?
C6D C5D C11D 121.5(4) . . ?
C1D C2D C3D 121.3(5) . . ?
C5D C6D C7D 119.9(5) . . ?
N1J C2J C3J 178.2(6) . . ?
C1C C2C C3C 120.0(5) . . ?
C3C C4C C14C 121.5(5) . . ?
C4C C3C C2C 120.2(5) . . ?

_refine_diff_density_max         1.237
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.137


_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_refine_special_details          Twin
####################################################################### 
# 
# 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1858760'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
{[(N,N'-dimethyl-N,N'-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)
(diclofenac-kO:kO')bis(nitrato-kO:kO')dysprosium(III)zinc(II)] hydrate} 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Br2 Cl2 Dy N5 O11 Zn, (H2 O)'
_chemical_formula_sum            'C34 H32 Br2 Cl2 Dy N5 O13 Zn'
_chemical_formula_weight         1177.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3456(13)
_cell_length_b                   14.4928(10)
_cell_length_c                   20.6419(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.963(5)
_cell_angle_gamma                90
_cell_volume                     4195.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20604
_cell_measurement_theta_min      2.490
_cell_measurement_theta_max      22.257

# SQUEEZE RESULTS (Version = 290617)
# 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 0.032 0.170 0.926 81 13 ' '
2 0.376 0.183 0.174 18 0 ' '
3 1.032 0.330 0.426 81 13 ' '
4 0.376 0.316 0.674 18 0 ' '
5 0.968 0.670 0.573 80 13 ' '
6 0.624 0.683 0.326 17 1 ' '
7 -0.032 0.830 0.073 81 13 ' '
8 0.624 0.816 0.826 17 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.452
1 1 0 2.021
-1 1 1 1.994
0 1 1 1.772
-1 0 2 2.055
0 0 2 2.159
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelx     P 21/c       R = 0.04
CELL   15.3456   14.4928   20.6419     90.00    113.96     90.00
SPGR P21/c
# Solvent Accessible Volume =       389
# Electrons Found in S.A.V. =        52
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.141 0.356 0.460 !       2.22 eA-3
Q102 0.201 0.144 0.953 !       1.25 eA-3
Q103 0.068 0.064 0.939 !       1.13 eA-3
Q104 0.799 0.759 0.653 !       1.08 eA-3
C105 0.964 0.840 0.065 !       1.01 eA-3
Q106 0.583 0.189 0.846 !       0.95 eA-3
Q107 0.389 0.235 0.011 !       0.88 eA-3
C108 0.011 0.718 0.560 !       0.88 eA-3
Q109 0.764 0.295 0.626 !       0.86 eA-3
Q110 0.894 0.380 0.546 !       0.85 eA-3
Q111 0.454 0.848 0.050 !       0.83 eA-3
C112 0.935 0.212 0.407 !       0.82 eA-3
C113 0.065 0.788 0.593 !       0.82 eA-3
Q114 0.969 0.330 0.484 !       0.81 eA-3
Q115 0.029 1.005 0.805 !       0.81 eA-3
Q116 0.390 0.844 0.753 !       0.80 eA-3
Q117 0.845 0.801 0.202 !       0.80 eA-3
Q118 0.321 0.700 0.076 !       0.79 eA-3
Q119 0.565 0.781 0.138 !       0.79 eA-3
Q120 0.625 0.358 0.938 !       0.79 eA-3
Q121 0.063 0.917 0.893 !       0.78 eA-3
Q122 0.673 0.204 0.797 !       0.78 eA-3
Q123 0.815 0.610 0.844 !       0.77 eA-3
Q124 0.297 0.184 0.130 !       0.76 eA-3
Q125 0.781 0.941 0.028 !       0.76 eA-3
Q126 0.956 0.628 0.625 !       0.76 eA-3
Q127 0.079 0.739 0.566 !       0.76 eA-3
Q128 0.328 0.595 0.145 !       0.76 eA-3
Q129 0.971 0.440 0.436 !       0.76 eA-3
Q130 0.342 0.132 0.091 !       0.75 eA-3
Q131 0.155 0.488 0.280 !       0.75 eA-3
Q132 0.218 0.686 0.904 !       0.75 eA-3
Q133 0.656 0.047 0.014 !       0.74 eA-3
Q134 0.170 0.656 0.139 !       0.74 eA-3
Q135 0.848 0.345 0.794 !       0.74 eA-3
Q136 0.051 0.655 0.654 !       0.72 eA-3
Q137 0.747 0.308 0.266 !       0.72 eA-3
Q138 0.832 0.655 0.152 !       0.71 eA-3
Q139 0.906 0.393 0.155 !       0.71 eA-3
Q140 0.934 0.314 0.594 !       0.71 eA-3
Q141 0.705 0.567 0.059 !       0.71 eA-3
Q142 0.282 0.983 0.908 !       0.71 eA-3
Q143 0.643 0.174 0.828 !       0.70 eA-3
Q144 0.422 0.973 0.322 !       0.70 eA-3
Q145 0.421 0.797 0.501 !       0.70 eA-3
Q146 0.580 0.078 0.516 !       0.69 eA-3
Q147 0.362 0.987 0.423 !       0.69 eA-3
Q148 0.969 0.735 0.100 !       0.69 eA-3
Q149 0.980 0.252 0.235 !       0.69 eA-3
Q150 0.814 0.014 0.813 !       0.69 eA-3
Q151 0.125 0.861 0.580 !       0.69 eA-3
Q152 0.795 0.915 0.481 !       0.69 eA-3
Q153 0.216 0.501 0.635 !       0.68 eA-3
Q154 0.732 0.610 0.728 !       0.68 eA-3
Q155 0.969 0.602 0.059 !       0.68 eA-3
Q156 0.970 0.597 0.642 !       0.68 eA-3
Q157 0.637 0.851 0.861 !       0.67 eA-3
Q158 0.029 0.104 0.988 !       0.67 eA-3
Q159 0.082 0.385 0.045 !       0.67 eA-3
Q160 0.952 0.465 0.278 !       0.67 eA-3
Q161 0.156 0.941 0.126 !       0.66 eA-3
Q162 0.261 0.235 0.591 !       0.66 eA-3
Q163 0.154 0.738 0.125 !       0.66 eA-3
Q164 0.409 0.625 0.923 !       0.66 eA-3
Q165 0.307 0.263 0.175 !       0.66 eA-3
Q166 0.012 0.675 0.127 !       0.66 eA-3
Q167 0.719 0.419 0.266 !       0.65 eA-3
Q168 0.059 0.539-0.001 !       0.65 eA-3
Q169 0.219 0.967 0.482 !       0.65 eA-3
Q170 0.128 0.471 0.877 !       0.65 eA-3
Q171 0.795 0.685 0.984 !       0.65 eA-3
Q172 0.903 0.802 0.910 !       0.65 eA-3
Q173 0.060 0.878 0.237 !       0.65 eA-3
Q174 0.245 0.222 0.159 !       0.65 eA-3
Q175 0.514 0.333 0.375 !       0.65 eA-3
Q176 0.687 0.219 0.653 !       0.65 eA-3
Q177 0.847 0.857 0.942 !       0.64 eA-3
Q178 0.655 0.081 0.170 !       0.64 eA-3
Q179 0.890 0.727 0.591 !       0.64 eA-3
Q180 0.643 0.476 0.465 !       0.64 eA-3
Q181 0.846 0.545 0.287 !       0.64 eA-3
Q182 0.920 0.142 0.170 !       0.63 eA-3
Q183 0.171 0.750 0.730 !       0.63 eA-3
Q184 0.620 0.689 0.029 !       0.63 eA-3
Q185 0.092 0.718 0.295 !       0.63 eA-3
Q186 0.466 0.242 0.076 !       0.63 eA-3
Q187 0.511 0.064 0.590 !       0.63 eA-3
Q188 0.265 0.855 0.059 !       0.63 eA-3
Q189 0.752 0.795 0.187 !       0.63 eA-3
Q190 0.808 0.612 0.343 !       0.62 eA-3
Q191 0.797 0.472 0.410 !       0.62 eA-3
Q192 0.762 0.487 0.544 !       0.62 eA-3
Q193 0.750 0.606 0.417 !       0.62 eA-3
Q194 0.938 0.206 0.052 !       0.62 eA-3
Q195 0.683 0.230 0.730 !       0.62 eA-3
Q196 0.870 0.972 0.720 !       0.62 eA-3
Q197 0.611 0.708 0.593 !       0.62 eA-3
Q198 0.121 0.070 0.139 !       0.62 eA-3
Q199 0.704 0.614 0.922 !       0.62 eA-3
;

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_F_000             2300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.438
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_reflns_number            20604
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         22.257
_diffrn_reflns_theta_full        22.250
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5305
_reflns_number_gt                3970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Crystal structure contains a disordered lattice water molecule. Despite the fact
that their disorder consists of two main positions with 50% occupancies for each
one, a clear hydrogen bonding scheme cannot be achieved. Therefore, their electron
density was subtracted with the SQUEEZE routine implemented in PLATON program. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0202P)²+17.4297P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5305
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br -0.31864(7) -0.50972(6) -0.92920(5) 0.0458(3) Uani 1 1 d . . . . .
O1F O -0.7294(4) -0.4439(3) -1.3976(3) 0.0367(14) Uani 1 1 d . . . . .
O2F O -0.5905(4) -0.4156(4) -1.3957(3) 0.0377(14) Uani 1 1 d . . . . .
C10A C -0.5861(6) -0.0737(5) -1.0660(4) 0.034(2) Uani 1 1 d . . . . .
H10A H -0.5406 -0.0412 -1.0793 0.041 Uiso 1 1 calc R U . . .
H10B H -0.5687 -0.0634 -1.0158 0.041 Uiso 1 1 calc R U . . .
O3E O -0.3996(5) -0.2536(5) -1.3448(4) 0.070(2) Uani 1 1 d . . . . .
O3F O -0.6757(5) -0.5285(4) -1.4599(3) 0.0577(19) Uani 1 1 d . . . . .
N1E N -0.4647(5) -0.2633(5) -1.3267(4) 0.0412(19) Uani 1 1 d . . . . .
N1F N -0.6655(6) -0.4643(5) -1.4186(4) 0.0379(18) Uani 1 1 d . . . . .
C6A C -0.3988(5) -0.4469(5) -1.0126(4) 0.033(2) Uani 1 1 d . . . . .
C5A C -0.4118(6) -0.3524(5) -1.0090(4) 0.037(2) Uani 1 1 d . . . . .
H5A H -0.3816 -0.3221 -0.9659 0.044 Uiso 1 1 calc R U . . .
C12A C -0.8215(6) -0.0455(5) -1.2205(4) 0.042(2) Uani 1 1 d . . . . .
H122 H -0.8529 -0.0785 -1.1957 0.063 Uiso 1 1 calc R U . . .
H123 H -0.8436 -0.0680 -1.2683 0.063 Uiso 1 1 calc R U . . .
H121 H -0.8356 0.0191 -1.2211 0.063 Uiso 1 1 calc R U . . .
C9A C -0.6209(6) -0.2277(5) -1.0353(4) 0.045(2) Uani 1 1 d . . . . .
H93 H -0.6242 -0.2918 -1.0477 0.067 Uiso 1 1 calc R U . . .
H91 H -0.6837 -0.2057 -1.0439 0.067 Uiso 1 1 calc R U . . .
H92 H -0.5800 -0.2201 -0.9861 0.067 Uiso 1 1 calc R U . . .
C7A C -0.4412(5) -0.4913(5) -1.0765(4) 0.030(2) Uani 1 1 d . . . . .
H7A H -0.4326 -0.5544 -1.0793 0.036 Uiso 1 1 calc R U . . .
Dy1 Dy -0.63490(3) -0.32165(2) -1.31312(2) 0.02530(12) Uani 1 1 d . . . . .
Br2A Br -0.81650(8) 0.17725(6) -1.46067(5) 0.0573(3) Uani 1 1 d . . . . .
Zn1 Zn -0.66825(6) -0.19629(6) -1.18748(5) 0.0291(2) Uani 1 1 d . . . . .
O2A O -0.5704(3) -0.2986(3) -1.1908(3) 0.0267(12) Uani 1 1 d . . . . .
O2E O -0.4615(4) -0.3201(4) -1.2783(3) 0.0436(14) Uani 1 1 d . . . . .
C15A C -0.7086(5) -0.0950(5) -1.3276(4) 0.0287(19) Uani 1 1 d . . . . .
O1E O -0.5444(4) -0.2219(3) -1.3584(3) 0.0374(14) Uani 1 1 d . . . . .
O3A O -0.6734(3) -0.1703(3) -1.2884(2) 0.0282(12) Uani 1 1 d . . . . .
C17A C -0.7866(5) -0.0164(5) -1.4424(4) 0.030(2) Uani 1 1 d . . . . .
H17A H -0.8162 -0.0192 -1.4916 0.037 Uiso 1 1 calc R U . . .
C16A C -0.7525(5) -0.0978(5) -1.4024(4) 0.0276(19) Uani 1 1 d . . . . .
C3A C -0.5140(5) -0.3461(5) -1.1344(4) 0.0244(18) Uani 1 1 d . . . . .
N2A N -0.7172(4) -0.0596(4) -1.1841(3) 0.0272(15) Uani 1 1 d . . . . .
N1A N -0.5821(5) -0.1742(4) -1.0793(3) 0.0325(16) Uani 1 1 d . . . . .
C2A C -0.4975(5) -0.4419(5) -1.1375(4) 0.0275(19) Uani 1 1 d . . . . .
C8A C -0.4814(6) -0.2002(5) -1.0621(4) 0.041(2) Uani 1 1 d . . . . .
H8B H -0.4420 -0.1808 -1.0140 0.049 Uiso 1 1 calc R U . . .
H8A H -0.4595 -0.1678 -1.0938 0.049 Uiso 1 1 calc R U . . .
C18A C -0.7757(6) 0.0662(5) -1.4086(4) 0.034(2) Uani 1 1 d . . . . .
C13A C -0.6637(6) 0.0000(5) -1.2152(4) 0.032(2) Uani 1 1 d . . . . .
H13A H -0.6675 0.0639 -1.2026 0.038 Uiso 1 1 calc R U . . .
H13B H -0.5970 -0.0178 -1.1953 0.038 Uiso 1 1 calc R U . . .
C20A C -0.7662(6) -0.1804(6) -1.4442(4) 0.039(2) Uani 1 1 d . . . . .
H20A H -0.7986 -0.1734 -1.4930 0.047 Uiso 1 1 calc R U . . .
C4A C -0.4688(5) -0.3022(5) -1.0684(4) 0.030(2) Uani 1 1 d . . . . .
C19A C -0.7367(5) 0.0702(5) -1.3351(4) 0.032(2) Uani 1 1 d . . . . .
H19A H -0.7328 0.1268 -1.3129 0.038 Uiso 1 1 calc R U . . .
C14A C -0.7033(5) -0.0088(5) -1.2939(4) 0.030(2) Uani 1 1 d . . . . .
C1A C -0.5384(6) -0.4958(5) -1.2018(5) 0.037(2) Uani 1 1 d . . . . .
H1A H -0.5266 -0.5589 -1.1969 0.044 Uiso 1 1 calc R U . . .
O4A O -0.7398(4) -0.2590(4) -1.4229(3) 0.0368(14) Uani 1 1 d . . . . .
O1A O -0.5864(4) -0.4686(3) -1.2618(3) 0.0364(14) Uani 1 1 d . . . . .
C11A C -0.6843(6) -0.0368(5) -1.1077(4) 0.035(2) Uani 1 1 d . . . . .
H11B H -0.7282 -0.0629 -1.0895 0.042 Uiso 1 1 calc R U . . .
H11A H -0.6841 0.0297 -1.1020 0.042 Uiso 1 1 calc R U . . .
Cl2C Cl -1.15893(19) -0.28187(17) -1.30212(17) 0.0780(9) Uani 1 1 d . . . . .
Cl1C Cl -0.9060(2) -0.1336(2) -1.05881(17) 0.0952(10) Uani 1 1 d . . . . .
O2C O -0.7803(4) -0.2723(3) -1.1984(3) 0.0366(14) Uani 1 1 d . . . . .
O1C O -0.7649(4) -0.3473(3) -1.2878(3) 0.0380(14) Uani 1 1 d . . . . .
N1C N -0.9676(5) -0.2602(4) -1.1855(4) 0.055(2) Uani 1 1 d . . . . .
H1N1 H -0.9255 -0.2346 -1.1972 0.066 Uiso 1 1 calc R U . . .
C1C C -0.8090(6) -0.3296(6) -1.2504(5) 0.038(2) Uani 1 1 d . . . . .
C8C C -0.9638(6) -0.3559(5) -1.1729(5) 0.035(2) Uani 1 1 d . . . . .
C3C C -0.9279(5) -0.4135(5) -1.2093(5) 0.036(2) Uani 1 1 d . . . . .
C14C C -1.1338(7) -0.2129(5) -1.2286(6) 0.052(3) Uani 1 1 d . . . . .
C6C C -0.9918(6) -0.4861(7) -1.1110(5) 0.054(3) Uani 1 1 d . . . . .
H6C H -1.0154 -0.5105 -1.0796 0.065 Uiso 1 1 calc R U . . .
C7C C -0.9966(6) -0.3922(6) -1.1243(5) 0.045(2) Uani 1 1 d . . . . .
H7C H -1.0220 -0.3530 -1.1007 0.054 Uiso 1 1 calc R U . . .
C9C C -1.0397(7) -0.2064(5) -1.1789(5) 0.045(2) Uani 1 1 d . . . . .
C10C C -1.0238(7) -0.1440(7) -1.1233(5) 0.059(3) Uani 1 1 d . . . . .
C5C C -0.9518(6) -0.5429(6) -1.1448(6) 0.053(3) Uani 1 1 d . . . . .
H5C H -0.9453 -0.6057 -1.1346 0.063 Uiso 1 1 calc R U . . .
C2C C -0.9040(6) -0.3776(6) -1.2681(5) 0.050(3) Uani 1 1 d . . . . .
H2CA H -0.9539 -0.3346 -1.2955 0.060 Uiso 1 1 calc R U . . .
H2CB H -0.9074 -0.4291 -1.2990 0.060 Uiso 1 1 calc R U . . .
C11C C -1.0968(9) -0.0915(7) -1.1183(6) 0.075(4) Uani 1 1 d . . . . .
H11C H -1.0837 -0.0504 -1.0810 0.090 Uiso 1 1 calc R U . . .
C13C C -1.2061(8) -0.1628(6) -1.2229(7) 0.077(4) Uani 1 1 d . . . . .
H13C H -1.2683 -0.1708 -1.2562 0.092 Uiso 1 1 calc R U . . .
C4C C -0.9213(6) -0.5068(6) -1.1936(5) 0.052(3) Uani 1 1 d . . . . .
H4C H -0.8955 -0.5462 -1.2168 0.063 Uiso 1 1 calc R U . . .
C12C C -1.1876(8) -0.1008(7) -1.1686(7) 0.071(3) Uani 1 1 d . . . . .
H12C H -1.2367 -0.0654 -1.1660 0.086 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1A C6A 1.894(7) . ?
O1F N1F 1.257(8) . ?
O1F Dy1 2.496(5) . ?
O2F N1F 1.267(8) . ?
O2F Dy1 2.484(5) . ?
C10A N1A 1.487(9) . ?
C10A C11A 1.499(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O3E N1E 1.207(8) . ?
O3F N1F 1.228(8) . ?
N1E O1E 1.279(8) . ?
N1E O2E 1.280(8) . ?
N1E Dy1 2.866(7) . ?
N1F Dy1 2.899(7) . ?
C6A C7A 1.371(10) . ?
C6A C5A 1.390(10) . ?
C5A C4A 1.389(10) . ?
C5A H5A 0.9300 . ?
C12A N2A 1.480(9) . ?
C12A H122 0.9600 . ?
C12A H123 0.9600 . ?
C12A H121 0.9600 . ?
C9A N1A 1.489(9) . ?
C9A H93 0.9600 . ?
C9A H91 0.9600 . ?
C9A H92 0.9600 . ?
C7A C2A 1.400(10) . ?
C7A H7A 0.9300 . ?
Dy1 O1C 2.289(5) . ?
Dy1 O2A 2.331(5) . ?
Dy1 O1A 2.360(5) . ?
Dy1 O4A 2.365(5) . ?
Dy1 O3A 2.380(5) . ?
Dy1 O1E 2.438(5) . ?
Dy1 O2E 2.458(5) . ?
Dy1 Zn1 3.3715(9) . ?
Br2A C18A 1.896(7) . ?
Zn1 O2C 1.977(5) . ?
Zn1 O3A 2.087(5) . ?
Zn1 N1A 2.107(6) . ?
Zn1 N2A 2.130(6) . ?
Zn1 O2A 2.131(5) . ?
O2A C3A 1.326(8) . ?
C15A O3A 1.336(8) . ?
C15A C16A 1.412(10) . ?
C15A C14A 1.416(10) . ?
C17A C18A 1.361(10) . ?
C17A C16A 1.413(10) . ?
C17A H17A 0.9300 . ?
C16A C20A 1.441(11) . ?
C3A C4A 1.405(10) . ?
C3A C2A 1.416(10) . ?
N2A C11A 1.485(9) . ?
N2A C13A 1.504(9) . ?
N1A C8A 1.488(10) . ?
C2A C1A 1.446(10) . ?
C8A C4A 1.503(10) . ?
C8A H8B 0.9700 . ?
C8A H8A 0.9700 . ?
C18A C19A 1.386(10) . ?
C13A C14A 1.491(10) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C20A O4A 1.229(9) . ?
C20A H20A 0.9300 . ?
C19A C14A 1.394(10) . ?
C19A H19A 0.9300 . ?
C1A O1A 1.221(9) . ?
C1A H1A 0.9300 . ?
C11A H11B 0.9700 . ?
C11A H11A 0.9700 . ?
Cl2C C14C 1.724(10) . ?
Cl1C C10C 1.763(10) . ?
O2C C1C 1.285(9) . ?
O1C C1C 1.243(9) . ?
N1C C9C 1.405(10) . ?
N1C C8C 1.408(9) . ?
N1C H1N1 0.8600 . ?
C1C C2C 1.519(11) . ?
C8C C3C 1.380(11) . ?
C8C C7C 1.394(11) . ?
C3C C4C 1.384(12) . ?
C3C C2C 1.497(11) . ?
C14C C13C 1.371(12) . ?
C14C C9C 1.393(12) . ?
C6C C5C 1.375(13) . ?
C6C C7C 1.385(12) . ?
C6C H6C 0.9300 . ?
C7C H7C 0.9300 . ?
C9C C10C 1.403(12) . ?
C10C C11C 1.391(13) . ?
C5C C4C 1.376(12) . ?
C5C H5C 0.9300 . ?
C2C H2CA 0.9700 . ?
C2C H2CB 0.9700 . ?
C11C C12C 1.365(14) . ?
C11C H11C 0.9300 . ?
C13C C12C 1.374(14) . ?
C13C H13C 0.9300 . ?
C4C H4C 0.9300 . ?
C12C H12C 0.9300 . ?

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
N1F O1F Dy1 95.4(4) . . ?
N1F O2F Dy1 95.7(4) . . ?
N1A C10A C11A 110.5(6) . . ?
N1A C10A H10A 109.5 . . ?
C11A C10A H10A 109.5 . . ?
N1A C10A H10B 109.5 . . ?
C11A C10A H10B 109.5 . . ?
H10A C10A H10B 108.1 . . ?
O3E N1E O1E 121.9(8) . . ?
O3E N1E O2E 122.8(8) . . ?
O1E N1E O2E 115.2(7) . . ?
O3E N1E Dy1 164.9(6) . . ?
O1E N1E Dy1 57.8(4) . . ?
O2E N1E Dy1 58.7(4) . . ?
O3F N1F O1F 121.3(8) . . ?
O3F N1F O2F 121.4(7) . . ?
O1F N1F O2F 117.3(6) . . ?
O3F N1F Dy1 176.0(5) . . ?
O1F N1F Dy1 59.0(4) . . ?
O2F N1F Dy1 58.5(4) . . ?
C7A C6A C5A 119.4(7) . . ?
C7A C6A Br1A 121.9(6) . . ?
C5A C6A Br1A 118.6(6) . . ?
C4A C5A C6A 121.4(8) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
N2A C12A H122 109.5 . . ?
N2A C12A H123 109.5 . . ?
H122 C12A H123 109.5 . . ?
N2A C12A H121 109.5 . . ?
H122 C12A H121 109.5 . . ?
H123 C12A H121 109.5 . . ?
N1A C9A H93 109.5 . . ?
N1A C9A H91 109.5 . . ?
H93 C9A H91 109.5 . . ?
N1A C9A H92 109.5 . . ?
H93 C9A H92 109.5 . . ?
H91 C9A H92 109.5 . . ?
C6A C7A C2A 120.2(7) . . ?
C6A C7A H7A 119.9 . . ?
C2A C7A H7A 119.9 . . ?
O1C Dy1 O2A 78.55(18) . . ?
O1C Dy1 O1A 84.01(19) . . ?
O2A Dy1 O1A 74.06(16) . . ?
O1C Dy1 O4A 87.95(19) . . ?
O2A Dy1 O4A 143.85(17) . . ?
O1A Dy1 O4A 138.11(18) . . ?
O1C Dy1 O3A 77.60(17) . . ?
O2A Dy1 O3A 70.67(16) . . ?
O1A Dy1 O3A 142.72(17) . . ?
O4A Dy1 O3A 73.74(17) . . ?
O1C Dy1 O1E 150.31(19) . . ?
O2A Dy1 O1E 105.84(17) . . ?
O1A Dy1 O1E 125.63(19) . . ?
O4A Dy1 O1E 71.15(19) . . ?
O3A Dy1 O1E 76.43(17) . . ?
O1C Dy1 O2E 151.06(19) . . ?
O2A Dy1 O2E 75.49(17) . . ?
O1A Dy1 O2E 76.8(2) . . ?
O4A Dy1 O2E 120.74(19) . . ?
O3A Dy1 O2E 105.21(18) . . ?
O1E Dy1 O2E 52.35(18) . . ?
O1C Dy1 O2F 125.13(19) . . ?
O2A Dy1 O2F 135.06(17) . . ?
O1A Dy1 O2F 71.90(18) . . ?
O4A Dy1 O2F 79.76(18) . . ?
O3A Dy1 O2F 144.44(17) . . ?
O1E Dy1 O2F 72.79(18) . . ?
O2E Dy1 O2F 68.87(19) . . ?
O1C Dy1 O1F 74.42(19) . . ?
O2A Dy1 O1F 136.80(17) . . ?
O1A Dy1 O1F 70.18(18) . . ?
O4A Dy1 O1F 68.06(17) . . ?
O3A Dy1 O1F 132.80(17) . . ?
O1E Dy1 O1F 114.37(18) . . ?
O2E Dy1 O1F 117.62(19) . . ?
O2F Dy1 O1F 51.30(18) . . ?
O1C Dy1 N1E 169.74(19) . . ?
O2A Dy1 N1E 93.51(19) . . ?
O1A Dy1 N1E 100.2(2) . . ?
O4A Dy1 N1E 94.9(2) . . ?
O3A Dy1 N1E 93.71(19) . . ?
O1E Dy1 N1E 26.35(18) . . ?
O2E Dy1 N1E 26.42(18) . . ?
O2F Dy1 N1E 65.12(19) . . ?
O1F Dy1 N1E 115.79(19) . . ?
O1C Dy1 N1F 99.5(2) . . ?
O2A Dy1 N1F 141.59(17) . . ?
O1A Dy1 N1F 67.62(18) . . ?
O4A Dy1 N1F 73.39(18) . . ?
O3A Dy1 N1F 147.08(17) . . ?
O1E Dy1 N1F 94.51(19) . . ?
O2E Dy1 N1F 93.0(2) . . ?
O2F Dy1 N1F 25.78(18) . . ?
O1F Dy1 N1F 25.58(18) . . ?
N1E Dy1 N1F 90.7(2) . . ?
O1C Dy1 Zn1 59.54(13) . . ?
O2A Dy1 Zn1 38.75(11) . . ?
O1A Dy1 Zn1 105.05(13) . . ?
O4A Dy1 Zn1 105.87(13) . . ?
O3A Dy1 Zn1 37.82(11) . . ?
O1E Dy1 Zn1 105.26(12) . . ?
O2E Dy1 Zn1 104.76(13) . . ?
O2F Dy1 Zn1 173.29(14) . . ?
O1F Dy1 Zn1 133.90(14) . . ?
N1E Dy1 Zn1 110.21(14) . . ?
N1F Dy1 Zn1 158.92(16) . . ?
O2C Zn1 O3A 107.9(2) . . ?
O2C Zn1 N1A 110.4(2) . . ?
O3A Zn1 N1A 141.6(2) . . ?
O2C Zn1 N2A 102.7(2) . . ?
O3A Zn1 N2A 89.7(2) . . ?
N1A Zn1 N2A 84.3(2) . . ?
O2C Zn1 O2A 101.5(2) . . ?
O3A Zn1 O2A 80.49(19) . . ?
N1A Zn1 O2A 89.6(2) . . ?
N2A Zn1 O2A 155.6(2) . . ?
O2C Zn1 Dy1 90.49(15) . . ?
O3A Zn1 Dy1 44.37(13) . . ?
N1A Zn1 Dy1 132.19(18) . . ?
N2A Zn1 Dy1 133.82(17) . . ?
O2A Zn1 Dy1 43.20(13) . . ?
C3A O2A Zn1 123.4(4) . . ?
C3A O2A Dy1 135.6(4) . . ?
Zn1 O2A Dy1 98.05(19) . . ?
N1E O2E Dy1 94.9(4) . . ?
O3A C15A C16A 122.3(7) . . ?
O3A C15A C14A 119.6(7) . . ?
C16A C15A C14A 118.0(7) . . ?
N1E O1E Dy1 95.8(4) . . ?
C15A O3A Zn1 126.5(4) . . ?
C15A O3A Dy1 134.3(4) . . ?
Zn1 O3A Dy1 97.81(18) . . ?
C18A C17A C16A 119.7(7) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
C15A C16A C17A 120.9(7) . . ?
C15A C16A C20A 124.6(7) . . ?
C17A C16A C20A 114.5(7) . . ?
O2A C3A C4A 120.3(6) . . ?
O2A C3A C2A 122.3(7) . . ?
C4A C3A C2A 117.4(7) . . ?
C12A N2A C11A 109.9(6) . . ?
C12A N2A C13A 111.7(6) . . ?
C11A N2A C13A 108.4(6) . . ?
C12A N2A Zn1 115.8(4) . . ?
C11A N2A Zn1 105.7(4) . . ?
C13A N2A Zn1 105.0(4) . . ?
C10A N1A C8A 108.7(6) . . ?
C10A N1A C9A 109.9(6) . . ?
C8A N1A C9A 110.9(6) . . ?
C10A N1A Zn1 106.8(5) . . ?
C8A N1A Zn1 111.0(5) . . ?
C9A N1A Zn1 109.4(5) . . ?
C7A C2A C3A 121.2(7) . . ?
C7A C2A C1A 115.4(7) . . ?
C3A C2A C1A 123.5(7) . . ?
N1A C8A C4A 112.7(7) . . ?
N1A C8A H8B 109.0 . . ?
C4A C8A H8B 109.0 . . ?
N1A C8A H8A 109.0 . . ?
C4A C8A H8A 109.0 . . ?
H8B C8A H8A 107.8 . . ?
C17A C18A C19A 120.4(7) . . ?
C17A C18A Br2A 120.8(6) . . ?
C19A C18A Br2A 118.8(6) . . ?
C14A C13A N2A 111.4(6) . . ?
C14A C13A H13A 109.4 . . ?
N2A C13A H13A 109.4 . . ?
C14A C13A H13B 109.4 . . ?
N2A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
O4A C20A C16A 127.5(8) . . ?
O4A C20A H20A 116.2 . . ?
C16A C20A H20A 116.2 . . ?
C5A C4A C3A 120.4(7) . . ?
C5A C4A C8A 119.6(7) . . ?
C3A C4A C8A 120.0(7) . . ?
C18A C19A C14A 121.5(7) . . ?
C18A C19A H19A 119.3 . . ?
C14A C19A H19A 119.3 . . ?
C19A C14A C15A 119.3(7) . . ?
C19A C14A C13A 118.8(7) . . ?
C15A C14A C13A 121.9(7) . . ?
O1A C1A C2A 127.9(7) . . ?
O1A C1A H1A 116.0 . . ?
C2A C1A H1A 116.0 . . ?
C20A O4A Dy1 134.1(5) . . ?
C1A O1A Dy1 134.2(5) . . ?
N2A C11A C10A 111.1(6) . . ?
N2A C11A H11B 109.4 . . ?
C10A C11A H11B 109.4 . . ?
N2A C11A H11A 109.4 . . ?
C10A C11A H11A 109.4 . . ?
H11B C11A H11A 108.0 . . ?
C1C O2C Zn1 116.3(5) . . ?
C1C O1C Dy1 148.6(5) . . ?
C9C N1C C8C 120.2(7) . . ?
C9C N1C H1N1 119.9 . . ?
C8C N1C H1N1 119.9 . . ?
O1C C1C O2C 124.3(7) . . ?
O1C C1C C2C 117.9(8) . . ?
O2C C1C C2C 117.8(7) . . ?
C3C C8C C7C 120.3(7) . . ?
C3C C8C N1C 119.3(8) . . ?
C7C C8C N1C 120.3(8) . . ?
C8C C3C C4C 118.0(8) . . ?
C8C C3C C2C 121.1(8) . . ?
C4C C3C C2C 120.7(8) . . ?
C13C C14C C9C 122.2(9) . . ?
C13C C14C Cl2C 118.9(8) . . ?
C9C C14C Cl2C 118.8(7) . . ?
C5C C6C C7C 119.0(9) . . ?
C5C C6C H6C 120.5 . . ?
C7C C6C H6C 120.5 . . ?
C6C C7C C8C 120.6(9) . . ?
C6C C7C H7C 119.7 . . ?
C8C C7C H7C 119.7 . . ?
C14C C9C C10C 115.5(8) . . ?
C14C C9C N1C 120.8(8) . . ?
C10C C9C N1C 123.7(9) . . ?
C11C C10C C9C 122.4(10) . . ?
C11C C10C Cl1C 120.4(9) . . ?
C9C C10C Cl1C 117.2(8) . . ?
C6C C5C C4C 120.0(9) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C3C C2C C1C 119.4(7) . . ?
C3C C2C H2CA 107.5 . . ?
C1C C2C H2CA 107.5 . . ?
C3C C2C H2CB 107.5 . . ?
C1C C2C H2CB 107.5 . . ?
H2CA C2C H2CB 107.0 . . ?
C12C C11C C10C 119.6(11) . . ?
C12C C11C H11C 120.2 . . ?
C10C C11C H11C 120.2 . . ?
C14C C13C C12C 120.7(10) . . ?
C14C C13C H13C 119.6 . . ?
C12C C13C H13C 119.6 . . ?
C5C C4C C3C 121.9(8) . . ?
C5C C4C H4C 119.0 . . ?
C3C C4C H4C 119.0 . . ?
C11C C12C C13C 119.5(10) . . ?
C11C C12C H12C 120.2 . . ?
C13C C12C H12C 120.2 . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.115

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_THETM01_Compound5           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:There are not prominent reflections above 22.25 degrees.
;
_vrf_PLAT027_Compound5           
;
PROBLEM: _diffrn_reflns_theta_full value (too) Low ......      22.25 Degree
RESPONSE: There are not prominent reflections above this wavelength.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1858757'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 Br2 Dy N4 O12 Zn, 4 (C H4 O), H2 O'
_chemical_formula_sum            'C31 H43 Br2 Dy N4 O17 Zn'
_chemical_formula_weight         1131.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.3151(2)
_cell_length_b                   13.91860(10)
_cell_length_c                   29.0441(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.0380(10)
_cell_angle_gamma                90
_cell_volume                     7892.80(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28578
_cell_measurement_theta_min      2.078
_cell_measurement_theta_max      27.918

# SQUEEZE RESULTS (Version = 290617)
# 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 0.110 -0.500 0.000 736 197 ' '
2 0.023 0.000 0.500 736 197 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 1.459
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelx     I 2/a        R = 0.07
CELL   20.3151   13.9186   29.0441     90.00    106.04     90.00
SPGR I2/a
# Solvent Accessible Volume =      1472
# Electrons Found in S.A.V. =       394
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.587 0.058 0.081 !      10.07 eA-3
C102 0.387 0.926 0.007 !       8.34 eA-3
C103 0.359 0.514 0.400 !       7.56 eA-3
C104 0.202 0.497 0.002 !       4.25 eA-3
C105 0.827 0.106 0.009 !       3.24 eA-3
C106 0.367 0.564 0.016 !       3.24 eA-3
C107 0.348 0.842 0.007 !       3.01 eA-3
C108 0.291 0.662 0.023 !       3.00 eA-3
Q109 0.315 0.063 0.083 !       2.63 eA-3
C110 0.677 0.424 0.022 !       2.49 eA-3
C111 0.658 0.356 0.002 !       2.01 eA-3
Q112 0.553 0.044 0.330 !       1.57 eA-3
C113 0.700 0.237 0.045 !       1.41 eA-3
Q114 0.086 0.950 0.108 !       0.91 eA-3
Q115 0.145 0.968 0.142 !       0.79 eA-3
Q116 0.980 0.565 0.159 !       0.71 eA-3
Q117 0.907 0.404 0.163 !       0.70 eA-3
Q118 0.252 0.077 0.078 !       0.68 eA-3
Q119 0.406 0.484 0.431 !       0.66 eA-3
C120 0.622 0.031 0.064 !       0.65 eA-3
C121 0.365 0.607 0.411 !       0.61 eA-3
Q122 0.063 0.888 0.305 !       0.59 eA-3
Q123 0.075 0.971 0.037 !       0.57 eA-3
Q124 0.637 0.569 0.259 !       0.56 eA-3
Q125 0.486 0.268 0.150 !       0.55 eA-3
Q126 0.381 0.593 0.394 !       0.54 eA-3
Q127 0.419 0.232 0.257 !       0.53 eA-3
C128 0.600 0.076 0.031 !       0.51 eA-3
Q129 0.776 0.909 0.047 !       0.50 eA-3
;

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    none
_exptl_crystal_F_000             4472
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Super Nova (Mo) X-Ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Super Nova, Single Source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28578
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.635
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7333
_reflns_number_gt                6563
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
  Note that the electron density corresponding to some lattice molecules 
 (i.e. crystallization three methanol and one water molecules) has been
 subtracted through PLATON implemented SQUEEZE routine because these 
 molecules presented large disorder and could not be correctly modelled 
 nor anisotropically refined. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+28.8874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7333
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0541
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.05985(2) 0.10297(2) -0.32563(2) 0.01938(5) Uani 1 1 d . . . . .
Br1A Br 0.30638(2) 0.24708(2) -0.15935(2) 0.02608(8) Uani 1 1 d . . . . .
Br2A Br -0.21781(2) -0.39946(3) -0.42563(2) 0.04125(10) Uani 1 1 d . . . . .
Zn1 Zn 0.06499(2) -0.04543(2) -0.33911(2) 0.01951(8) Uani 1 1 d . . . . .
O2A O 0.05357(11) 0.05942(14) -0.28871(7) 0.0208(5) Uani 1 1 d . . . . .
O3A O -0.03900(11) -0.05648(15) -0.34769(7) 0.0223(5) Uani 1 1 d . . . . .
O1A O -0.00493(12) 0.24672(15) -0.29396(8) 0.0289(5) Uani 1 1 d . . . . .
O2C O 0.07741(11) 0.03931(15) -0.38985(8) 0.0245(5) Uani 1 1 d . . . . .
O2F O -0.12490(12) 0.23553(16) -0.37495(8) 0.0295(5) Uani 1 1 d . . . . .
O1F O -0.15303(12) 0.20039(16) -0.31058(8) 0.0282(5) Uani 1 1 d . . . . .
O4A O -0.16313(12) 0.04816(16) -0.37893(8) 0.0284(5) Uani 1 1 d . . . . .
O3F O -0.21260(13) 0.30638(18) -0.36042(10) 0.0395(6) Uani 1 1 d . . . . .
N2A N 0.06771(13) -0.18382(18) -0.36776(9) 0.0227(6) Uani 1 1 d . . . . .
O1E O -0.11455(12) -0.00478(16) -0.28032(8) 0.0267(5) Uani 1 1 d . . . . .
C14A C -0.05102(17) -0.2239(2) -0.36505(11) 0.0243(7) Uani 1 1 d . . . . .
O1C O -0.00972(11) 0.13316(16) -0.38578(8) 0.0273(5) Uani 1 1 d . . . . .
N2E N -0.09493(15) 0.0413(2) -0.24103(10) 0.0292(7) Uani 1 1 d . . . . .
O2E O -0.05093(13) 0.10654(17) -0.23904(8) 0.0326(6) Uani 1 1 d . . . . .
N1F N -0.16535(14) 0.24946(19) -0.34921(10) 0.0278(6) Uani 1 1 d . . . . .
C3A C 0.10689(16) 0.1019(2) -0.25837(10) 0.0196(6) Uani 1 1 d . . . . .
C6A C 0.22497(16) 0.1910(2) -0.19859(11) 0.0224(7) Uani 1 1 d . . . . .
C19A C -0.09330(19) -0.3015(2) -0.38289(12) 0.0296(8) Uani 1 1 d . . . . .
C15A C -0.07901(17) -0.1313(2) -0.36572(11) 0.0233(7) Uani 1 1 d . . . . .
C17A C -0.19175(18) -0.2017(2) -0.40514(11) 0.0276(8) Uani 1 1 d . . . . .
N1A N 0.16253(13) -0.08195(18) -0.29440(9) 0.0213(6) Uani 1 1 d . . . . .
C18A C -0.16312(18) -0.2896(2) -0.40190(12) 0.0295(8) Uani 1 1 d . . . . .
C5A C 0.22349(17) 0.0922(2) -0.20661(11) 0.0245(7) Uani 1 1 d . . . . .
H5A H 0.2621 0.0556 -0.1924 0.029 Uiso 1 1 calc R U . . .
C1A C 0.05223(17) 0.2666(2) -0.26770(12) 0.0257(7) Uani 1 1 d . . . . .
H1A H 0.0601 0.3310 -0.2595 0.031 Uiso 1 1 calc R U . . .
C13A C 0.02453(17) -0.2436(2) -0.34532(12) 0.0253(7) Uani 1 1 d . . . . .
H13A H 0.0378 -0.2318 -0.3111 0.030 Uiso 1 1 calc R U . . .
H13B H 0.0331 -0.3109 -0.3503 0.030 Uiso 1 1 calc R U . . .
C5C C 0.12915(19) 0.2202(3) -0.48753(12) 0.0356(9) Uani 1 1 d . . . . .
H5C H 0.1628 0.2033 -0.5022 0.043 Uiso 1 1 calc R U . . .
C6C C 0.10907(17) 0.1556(3) -0.45795(11) 0.0290(8) Uani 1 1 d . . . . .
H6C H 0.1295 0.0953 -0.4525 0.035 Uiso 1 1 calc R U . . .
C11C C 0.04008(16) 0.1127(2) -0.40168(11) 0.0235(7) Uani 1 1 d . . . . .
C16A C -0.15078(17) -0.1209(2) -0.38706(11) 0.0250(7) Uani 1 1 d . . . . .
O3E O -0.11785(15) 0.0232(2) -0.20748(9) 0.0565(8) Uani 1 1 d . . . . .
C7A C 0.16806(16) 0.2444(2) -0.21853(11) 0.0211(7) Uani 1 1 d . . . . .
C1C C 0.05846(16) 0.1803(2) -0.43625(11) 0.0236(7) Uani 1 1 d . . . . .
C2C C 0.02760(18) 0.2694(2) -0.44518(12) 0.0297(8) Uani 1 1 d . . . . .
H2C H -0.0072 0.2859 -0.4315 0.036 Uiso 1 1 calc R U . . .
C12A C 0.04378(19) -0.1895(2) -0.42092(11) 0.0296(8) Uani 1 1 d . . . . .
H12A H 0.0729 -0.1508 -0.4344 0.044 Uiso 1 1 calc R U . . .
H12B H -0.0024 -0.1662 -0.4318 0.044 Uiso 1 1 calc R U . . .
H12C H 0.0454 -0.2550 -0.4308 0.044 Uiso 1 1 calc R U . . .
C3C C 0.0484(2) 0.3342(3) -0.47454(12) 0.0348(8) Uani 1 1 d . . . . .
H3C H 0.0278 0.3943 -0.4802 0.042 Uiso 1 1 calc R U . . .
C4C C 0.0991(2) 0.3103(3) -0.49530(12) 0.0366(9) Uani 1 1 d . . . . .
H4C H 0.1133 0.3546 -0.5146 0.044 Uiso 1 1 calc R U . . .
C2A C 0.10848(16) 0.2017(2) -0.24817(11) 0.0203(7) Uani 1 1 d . . . . .
C10A C 0.17156(17) -0.1872(2) -0.29934(12) 0.0269(7) Uani 1 1 d . . . . .
C11A C 0.13948(17) -0.2173(2) -0.35092(12) 0.0259(7) Uani 1 1 d . . . . .
H11A H 0.1657 -0.1904 -0.3712 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1408 -0.2867 -0.3533 0.031 Uiso 1 1 calc R U . . .
C4A C 0.16589(17) 0.0474(2) -0.23529(11) 0.0231(7) Uani 1 1 d . . . . .
C20A C -0.18637(17) -0.0307(2) -0.39315(11) 0.0269(7) Uani 1 1 d . . . . .
H20A H -0.2325 -0.0325 -0.4099 0.032 Uiso 1 1 calc R U . . .
C8A C 0.16712(18) -0.0586(2) -0.24374(11) 0.0256(7) Uani 1 1 d . . . . .
H8AA H 0.2092 -0.0852 -0.2232 0.031 Uiso 1 1 calc R U . . .
H8AB H 0.1291 -0.0884 -0.2350 0.031 Uiso 1 1 calc R U . . .
C9A C 0.21669(17) -0.0305(2) -0.31008(12) 0.0281(7) Uani 1 1 d . . . . .
H9AA H 0.2607 -0.0449 -0.2885 0.042 Uiso 1 1 calc R U . . .
H9AB H 0.2086 0.0375 -0.3101 0.042 Uiso 1 1 calc R U . . .
H9AC H 0.2158 -0.0508 -0.3418 0.042 Uiso 1 1 calc R U . . .
H19A H -0.0758 -0.3606 -0.3836 0.042 Uiso 1 1 d . U . . .
H10A H 0.1484 -0.2165 -0.2788 0.042 Uiso 1 1 d . U . . .
H10B H 0.2178 -0.2016 -0.2897 0.042 Uiso 1 1 d . U . . .
H7A H 0.1660 0.3033 -0.2141 0.042 Uiso 1 1 d . U . . .
H17A H -0.2427 -0.1888 -0.4198 0.042 Uiso 1 1 d . U . . .
O1I O -0.03228(16) -0.5047(2) -0.40928(10) 0.0505(7) Uani 1 1 d . . . . .
H1I H -0.0636 -0.5299 -0.4338 0.076 Uiso 1 1 d . U . . .
C2I C -0.0350(3) -0.5552(3) -0.36737(15) 0.0624(14) Uani 1 1 d . . . . .
H2I1 H -0.0112 -0.5193 -0.3395 0.094 Uiso 1 1 calc R U . . .
H2I2 H -0.0138 -0.6170 -0.3668 0.094 Uiso 1 1 calc R U . . .
H2I3 H -0.0820 -0.5635 -0.3674 0.094 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1C 2.291(2) . ?
Dy1 O2A 2.337(2) . ?
Dy1 O1A 2.351(2) . ?
Dy1 O4A 2.363(2) . ?
Dy1 O3A 2.380(2) . ?
Dy1 O1E 2.454(2) . ?
Dy1 O1F 2.464(2) . ?
Dy1 O2E 2.471(2) . ?
Dy1 O2F 2.481(2) . ?
Dy1 N2E 2.872(3) . ?
Dy1 N1F 2.900(3) . ?
Dy1 Zn1 3.3764(4) . ?
Br1A C6A 1.898(3) . ?
Br2A C18A 1.903(3) . ?
Zn1 O2C 1.958(2) . ?
Zn1 O3A 2.063(2) . ?
Zn1 N2A 2.105(3) . ?
Zn1 N1A 2.109(3) . ?
Zn1 O2A 2.124(2) . ?
O2A C3A 1.331(4) . ?
O3A C15A 1.336(4) . ?
O1A C1A 1.232(4) . ?
O2C C11C 1.262(4) . ?
O2F N1F 1.269(3) . ?
O1F N1F 1.278(3) . ?
O4A C20A 1.221(4) . ?
O3F N1F 1.218(3) . ?
N2A C11A 1.479(4) . ?
N2A C13A 1.484(4) . ?
N2A C12A 1.487(4) . ?
O1E N2E 1.273(3) . ?
C14A C19A 1.388(5) . ?
C14A C15A 1.407(5) . ?
C14A C13A 1.508(5) . ?
O1C C11C 1.255(4) . ?
N2E O3E 1.217(4) . ?
N2E O2E 1.265(4) . ?
C3A C2A 1.419(4) . ?
C3A C4A 1.421(4) . ?
C6A C7A 1.362(4) . ?
C6A C5A 1.394(4) . ?
C19A C18A 1.382(5) . ?
C15A C16A 1.425(5) . ?
C17A C18A 1.347(5) . ?
C17A C16A 1.411(5) . ?
N1A C8A 1.485(4) . ?
N1A C9A 1.486(4) . ?
N1A C10A 1.488(4) . ?
C5A C4A 1.383(5) . ?
C1A C2A 1.444(4) . ?
C5C C6C 1.381(5) . ?
C5C C4C 1.386(5) . ?
C6C C1C 1.389(5) . ?
C11C C1C 1.497(4) . ?
C16A C20A 1.436(5) . ?
C7A C2A 1.408(4) . ?
C1C C2C 1.381(5) . ?
C2C C3C 1.385(5) . ?
C3C C4C 1.371(5) . ?
C10A C11A 1.518(5) . ?
C4A C8A 1.496(4) . ?
O1I C2I 1.420(5) . ?

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
O1C Dy1 O2A 78.91(8) . . ?
O1C Dy1 O1A 83.07(8) . . ?
O2A Dy1 O1A 74.93(7) . . ?
O1C Dy1 O4A 93.50(8) . . ?
O2A Dy1 O4A 143.24(7) . . ?
O1A Dy1 O4A 140.40(8) . . ?
O1C Dy1 O3A 79.40(8) . . ?
O2A Dy1 O3A 69.84(7) . . ?
O1A Dy1 O3A 142.97(7) . . ?
O4A Dy1 O3A 73.41(8) . . ?
O1C Dy1 O1E 152.06(8) . . ?
O2A Dy1 O1E 97.50(7) . . ?
O1A Dy1 O1E 123.13(8) . . ?
O4A Dy1 O1E 72.69(8) . . ?
O3A Dy1 O1E 73.45(7) . . ?
O1C Dy1 O1F 124.02(8) . . ?
O2A Dy1 O1F 140.34(7) . . ?
O1A Dy1 O1F 76.53(8) . . ?
O4A Dy1 O1F 72.98(8) . . ?
O3A Dy1 O1F 139.78(7) . . ?
O1E Dy1 O1F 75.96(7) . . ?
O1C Dy1 O2E 148.12(8) . . ?
O2A Dy1 O2E 75.67(8) . . ?
O1A Dy1 O2E 72.02(8) . . ?
O4A Dy1 O2E 118.38(8) . . ?
O3A Dy1 O2E 108.92(8) . . ?
O1E Dy1 O2E 51.93(7) . . ?
O1F Dy1 O2E 69.66(8) . . ?
O1C Dy1 O2F 72.63(8) . . ?
O2A Dy1 O2F 139.30(7) . . ?
O1A Dy1 O2F 73.29(8) . . ?
O4A Dy1 O2F 68.10(8) . . ?
O3A Dy1 O2F 130.08(8) . . ?
O1E Dy1 O2F 121.07(7) . . ?
O1F Dy1 O2F 51.71(7) . . ?
O2E Dy1 O2F 116.75(8) . . ?
O1C Dy1 N2E 167.09(8) . . ?
O2A Dy1 N2E 88.63(8) . . ?
O1A Dy1 N2E 97.06(8) . . ?
O4A Dy1 N2E 94.51(8) . . ?
O3A Dy1 N2E 93.22(8) . . ?
O1E Dy1 N2E 26.17(8) . . ?
O1F Dy1 N2E 68.19(8) . . ?
O2E Dy1 N2E 26.02(8) . . ?
O2F Dy1 N2E 119.86(8) . . ?
O1C Dy1 N1F 98.41(8) . . ?
O2A Dy1 N1F 149.48(7) . . ?
O1A Dy1 N1F 74.57(8) . . ?
O4A Dy1 N1F 66.91(8) . . ?
O3A Dy1 N1F 140.08(8) . . ?
O1E Dy1 N1F 98.15(8) . . ?
O1F Dy1 N1F 25.97(7) . . ?
O2E Dy1 N1F 93.89(8) . . ?
O2F Dy1 N1F 25.82(7) . . ?
N2E Dy1 N1F 94.04(8) . . ?
O1C Dy1 Zn1 61.15(6) . . ?
O2A Dy1 Zn1 38.51(5) . . ?
O1A Dy1 Zn1 105.99(6) . . ?
O4A Dy1 Zn1 106.61(6) . . ?
O3A Dy1 Zn1 37.17(5) . . ?
O1E Dy1 Zn1 98.87(5) . . ?
O1F Dy1 Zn1 174.74(5) . . ?
O2E Dy1 Zn1 106.50(6) . . ?
O2F Dy1 Zn1 133.26(5) . . ?
N2E Dy1 Zn1 106.74(6) . . ?
N1F Dy1 Zn1 158.85(6) . . ?
O2C Zn1 O3A 107.13(9) . . ?
O2C Zn1 N2A 103.34(10) . . ?
O3A Zn1 N2A 91.25(9) . . ?
O2C Zn1 N1A 108.30(10) . . ?
O3A Zn1 N1A 144.37(9) . . ?
N2A Zn1 N1A 84.26(10) . . ?
O2C Zn1 O2A 99.56(9) . . ?
O3A Zn1 O2A 80.30(8) . . ?
N2A Zn1 O2A 157.03(9) . . ?
N1A Zn1 O2A 90.25(9) . . ?
O2C Zn1 Dy1 88.62(6) . . ?
O3A Zn1 Dy1 44.18(6) . . ?
N2A Zn1 Dy1 135.09(7) . . ?
N1A Zn1 Dy1 133.17(7) . . ?
O2A Zn1 Dy1 43.23(6) . . ?
C3A O2A Zn1 122.52(19) . . ?
C3A O2A Dy1 135.00(19) . . ?
Zn1 O2A Dy1 98.26(8) . . ?
C15A O3A Zn1 126.7(2) . . ?
C15A O3A Dy1 134.3(2) . . ?
Zn1 O3A Dy1 98.65(8) . . ?
C1A O1A Dy1 134.3(2) . . ?
C11C O2C Zn1 120.0(2) . . ?
N1F O2F Dy1 95.84(17) . . ?
N1F O1F Dy1 96.44(17) . . ?
C20A O4A Dy1 134.6(2) . . ?
C11A N2A C13A 109.0(2) . . ?
C11A N2A C12A 109.6(2) . . ?
C13A N2A C12A 111.3(2) . . ?
C11A N2A Zn1 106.77(18) . . ?
C13A N2A Zn1 104.86(18) . . ?
C12A N2A Zn1 115.0(2) . . ?
N2E O1E Dy1 95.57(17) . . ?
C19A C14A C15A 120.1(3) . . ?
C19A C14A C13A 117.4(3) . . ?
C15A C14A C13A 122.5(3) . . ?
C11C O1C Dy1 144.3(2) . . ?
O3E N2E O2E 122.3(3) . . ?
O3E N2E O1E 121.3(3) . . ?
O2E N2E O1E 116.4(2) . . ?
O3E N2E Dy1 170.8(3) . . ?
O2E N2E Dy1 59.00(15) . . ?
O1E N2E Dy1 58.26(14) . . ?
N2E O2E Dy1 94.98(17) . . ?
O3F N1F O2F 122.2(3) . . ?
O3F N1F O1F 122.1(3) . . ?
O2F N1F O1F 115.7(3) . . ?
O3F N1F Dy1 175.8(2) . . ?
O2F N1F Dy1 58.35(15) . . ?
O1F N1F Dy1 57.59(15) . . ?
O2A C3A C2A 122.7(3) . . ?
O2A C3A C4A 120.0(3) . . ?
C2A C3A C4A 117.2(3) . . ?
C7A C6A C5A 119.4(3) . . ?
C7A C6A Br1A 121.8(2) . . ?
C5A C6A Br1A 118.8(2) . . ?
C18A C19A C14A 121.1(3) . . ?
O3A C15A C14A 120.6(3) . . ?
O3A C15A C16A 122.0(3) . . ?
C14A C15A C16A 117.4(3) . . ?
C18A C17A C16A 119.9(3) . . ?
C8A N1A C9A 110.4(3) . . ?
C8A N1A C10A 109.6(2) . . ?
C9A N1A C10A 108.9(2) . . ?
C8A N1A Zn1 110.39(19) . . ?
C9A N1A Zn1 110.15(19) . . ?
C10A N1A Zn1 107.33(19) . . ?
C17A C18A C19A 120.8(3) . . ?
C17A C18A Br2A 120.4(3) . . ?
C19A C18A Br2A 118.7(3) . . ?
C4A C5A C6A 121.4(3) . . ?
O1A C1A C2A 127.7(3) . . ?
N2A C13A C14A 113.2(3) . . ?
C6C C5C C4C 119.9(3) . . ?
C5C C6C C1C 120.3(3) . . ?
O1C C11C O2C 124.6(3) . . ?
O1C C11C C1C 118.7(3) . . ?
O2C C11C C1C 116.7(3) . . ?
C17A C16A C15A 120.6(3) . . ?
C17A C16A C20A 115.2(3) . . ?
C15A C16A C20A 124.2(3) . . ?
C6A C7A C2A 121.0(3) . . ?
C2C C1C C6C 119.4(3) . . ?
C2C C1C C11C 120.4(3) . . ?
C6C C1C C11C 120.1(3) . . ?
C1C C2C C3C 120.0(3) . . ?
C4C C3C C2C 120.5(4) . . ?
C3C C4C C5C 119.9(3) . . ?
C7A C2A C3A 120.5(3) . . ?
C7A C2A C1A 115.4(3) . . ?
C3A C2A C1A 124.1(3) . . ?
N1A C10A C11A 109.6(3) . . ?
N2A C11A C10A 110.8(3) . . ?
C5A C4A C3A 120.4(3) . . ?
C5A C4A C8A 119.6(3) . . ?
C3A C4A C8A 120.0(3) . . ?
O4A C20A C16A 127.6(3) . . ?
N1A C8A C4A 112.3(3) . . ?

_refine_diff_density_max         2.129
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.080

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT420_Compound1           
;
PROBLEM: D-H Without Acceptor       O1I      --H1I      .     Please Check 
RESPONSE: Most of the lattice solvent molecules crystallized in the structure are 
largely disordered and could not be correctly modelled. Therefore, they were squeezed
using the routine contained in the Platon software. That is the reason the methanol
molecule refined does not show any clear hydrogen bonding acceptor.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1858762'
_audit_update_record             
;
2018-07-27 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
"{[bis(N,N'-dimethyl-N,N'-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)bis(2-hydroxysalicylato-kO:kO')(nitrato-kO:kO')(methanol-kO)didysprosium(III)dizinc(II)]nitrate penta(methanol)}"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H60 Br4 Dy2 N5 O20 Zn2, 5(C H4 O), (N O3)'
_chemical_formula_sum            'C62 H80 Br4 Dy2 N6 O28 Zn2'
_chemical_formula_weight         2132.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.960(5)
_cell_length_b                   13.985(5)
_cell_length_c                   24.559(5)
_cell_angle_alpha                97.150(5)
_cell_angle_beta                 95.160(5)
_cell_angle_gamma                110.313(5)
_cell_volume                     3783(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42542
_cell_measurement_theta_min      1.658
_cell_measurement_theta_max      26.938

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_F_000             2124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.777
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42550
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         26.938
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16108
_reflns_number_gt                12080
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Crystal structure contains disordered lattice methanol molecules as well as nitrate anions. 
Given the high disorder present in these molecules, only one of the free nitrate ions could be
correctly refined. Accordingly, that nitrate ion was maintained but the remaining molecules wereremoved.
SQUEEZE routine was applied to subtract the corresponding electron density and the refinement
converged correctly.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16108
_refine_ls_number_parameters     951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.31186(2) 0.23827(2) 0.66064(2) 0.01552(7) Uani 1 1 d . . . . .
Dy2 Dy 0.48612(2) 0.10735(2) 0.73672(2) 0.01551(7) Uani 1 1 d . . . . .
Zn1 Zn 0.31785(5) 0.47693(5) 0.69933(3) 0.01668(14) Uani 1 1 d . . . . .
Zn2 Zn 0.66644(5) 0.24189(5) 0.85613(3) 0.01805(14) Uani 1 1 d . . . . .
C1A C 0.4451(5) 0.3005(5) 0.5482(2) 0.0226(13) Uani 1 1 d . . . . .
H1A H 0.458972 0.275884 0.513456 0.027 Uiso 1 1 calc R U . . .
C1B C 0.2987(5) -0.0662(4) 0.8026(2) 0.0235(13) Uani 1 1 d . . . . .
H1B H 0.240387 -0.131917 0.799322 0.028 Uiso 1 1 calc R U . . .
C1C C 0.0094(5) 0.3396(4) 0.5785(2) 0.0193(12) Uani 1 1 d . . . . .
C1D C 0.7963(4) 0.0012(4) 0.8118(2) 0.0169(12) Uani 1 1 d . . . . .
C1F C 0.1650(6) 0.0431(6) 0.5457(3) 0.049(2) Uani 1 1 d . . . . .
H1F H 0.155616 0.090326 0.522062 0.073 Uiso 1 1 calc R U . . .
H2F H 0.095910 -0.020041 0.537258 0.073 Uiso 1 1 calc R U . . .
H3F H 0.236114 0.028531 0.539717 0.073 Uiso 1 1 calc R U . . .
C1G C 0.7346(7) 0.7175(6) 0.8836(3) 0.063(2) Uani 1 1 d . . . . .
H1G H 0.781296 0.685610 0.863462 0.095 Uiso 1 1 calc R U . . .
H2G H 0.756787 0.722305 0.922650 0.095 Uiso 1 1 calc R U . . .
H3G H 0.749874 0.785511 0.874854 0.095 Uiso 1 1 calc R U . . .
C1H C 0.5346(6) -0.1161(5) 0.8984(3) 0.0463(19) Uani 1 1 d . . . . .
H1H H 0.509871 -0.113664 0.860490 0.069 Uiso 1 1 calc R U . . .
H2H H 0.620854 -0.086975 0.906465 0.069 Uiso 1 1 calc R U . . .
H3H H 0.500825 -0.077105 0.922376 0.069 Uiso 1 1 calc R U . . .
C1I C 0.0756(10) -0.1559(8) 0.6276(4) 0.106(4) Uani 1 1 d . . . . .
H1I H 0.015486 -0.210307 0.601548 0.159 Uiso 1 1 calc R U . . .
H2I H 0.088644 -0.181260 0.661296 0.159 Uiso 1 1 calc R U . . .
H3I H 0.149564 -0.133115 0.612199 0.159 Uiso 1 1 calc R U . . .
C1J C 0.7264(11) -0.1004(8) 0.5821(4) 0.112(4) Uani 1 1 d . . . . .
H1J H 0.734067 -0.136404 0.547560 0.167 Uiso 1 1 calc R U . . .
H2J H 0.758272 -0.027270 0.582037 0.167 Uiso 1 1 calc R U . . .
H3J H 0.642898 -0.121447 0.586780 0.167 Uiso 1 1 calc R U . . .
C2A C 0.5130(5) 0.4088(4) 0.5702(2) 0.0185(12) Uani 1 1 d . . . . .
C2B C 0.3182(5) 0.0005(4) 0.8549(2) 0.0200(12) Uani 1 1 d . . . . .
C2C C -0.0628(5) 0.2400(4) 0.5519(2) 0.0218(13) Uani 1 1 d . . . . .
C2D C 0.7819(5) -0.0764(4) 0.7679(2) 0.0203(12) Uani 1 1 d . . . . .
C3A C 0.4993(5) 0.4599(4) 0.6214(2) 0.0172(12) Uani 1 1 d . . . . .
C3B C 0.4110(5) 0.1000(4) 0.8686(2) 0.0181(12) Uani 1 1 d . . . . .
C3C C -0.1663(5) 0.2233(5) 0.5156(2) 0.0326(15) Uani 1 1 d . . . . .
H3C H -0.214626 0.156426 0.498793 0.039 Uiso 1 1 calc R U . . .
C3D C 0.8548(5) -0.1363(5) 0.7680(3) 0.0297(15) Uani 1 1 d . . . . .
H3D H 0.845454 -0.187332 0.737944 0.036 Uiso 1 1 calc R U . . .
C4A C 0.5702(5) 0.5662(4) 0.6384(2) 0.0177(12) Uani 1 1 d . . . . .
C4B C 0.4192(5) 0.1574(4) 0.9218(2) 0.0205(12) Uani 1 1 d . . . . .
C4C C -0.1970(5) 0.3047(5) 0.5045(3) 0.0327(16) Uani 1 1 d . . . . .
H4C H -0.265780 0.293149 0.479811 0.039 Uiso 1 1 calc R U . . .
C4D C 0.9402(5) -0.1180(5) 0.8132(3) 0.0320(15) Uani 1 1 d . . . . .
H4D H 0.987275 -0.158746 0.814103 0.038 Uiso 1 1 calc R U . . .
C5A C 0.6529(5) 0.6156(4) 0.6052(2) 0.0219(13) Uani 1 1 d . . . . .
H5A H 0.700013 0.685149 0.616432 0.026 Uiso 1 1 calc R U . . .
C5B C 0.3426(5) 0.1156(5) 0.9586(2) 0.0241(13) Uani 1 1 d . . . . .
H5B H 0.350011 0.153293 0.993548 0.029 Uiso 1 1 calc R U . . .
C5C C -0.1261(5) 0.4052(5) 0.5300(2) 0.0309(15) Uani 1 1 d . . . . .
H5C H -0.147029 0.460695 0.522118 0.037 Uiso 1 1 calc R U . . .
C5D C 0.9576(5) -0.0401(5) 0.8575(3) 0.0307(15) Uani 1 1 d . . . . .
H5D H 1.016638 -0.027700 0.887608 0.037 Uiso 1 1 calc R U . . .
C6A C 0.6672(5) 0.5642(5) 0.5557(2) 0.0215(13) Uani 1 1 d . . . . .
C6B C 0.2548(5) 0.0178(5) 0.9436(2) 0.0232(13) Uani 1 1 d . . . . .
C6C C -0.0251(5) 0.4215(5) 0.5668(2) 0.0255(13) Uani 1 1 d . . . . .
H6C H 0.021240 0.488489 0.584208 0.031 Uiso 1 1 calc R U . . .
C6D C 0.8859(5) 0.0188(5) 0.8561(2) 0.0266(14) Uani 1 1 d . . . . .
H6D H 0.897802 0.071618 0.885609 0.032 Uiso 1 1 calc R U . . .
C7A C 0.5986(5) 0.4634(4) 0.5383(2) 0.0217(13) Uani 1 1 d . . . . .
H7A H 0.607849 0.429490 0.504949 0.026 Uiso 1 1 calc R U . . .
C7B C 0.2425(5) -0.0398(5) 0.8936(2) 0.0237(14) Uani 1 1 d . . . . .
H7B H 0.184243 -0.106005 0.884789 0.028 Uiso 1 1 calc R U . . .
C8A C 0.5600(5) 0.6226(4) 0.6919(2) 0.0211(13) Uani 1 1 d . . . . .
H81 H 0.580218 0.589673 0.721788 0.025 Uiso 1 1 calc R U . . .
H82 H 0.617897 0.692887 0.697436 0.025 Uiso 1 1 calc R U . . .
C8B C 0.5092(5) 0.2655(5) 0.9385(3) 0.0288(14) Uani 1 1 d . . . . .
H83 H 0.500654 0.292282 0.975630 0.035 Uiso 1 1 calc R U . . .
H84 H 0.491290 0.308711 0.913688 0.035 Uiso 1 1 calc R U . . .
C9A C 0.3987(5) 0.6654(4) 0.6456(2) 0.0254(14) Uani 1 1 d . . . . .
H91A H 0.389414 0.617327 0.612456 0.038 Uiso 1 1 calc R U . . .
H92A H 0.457969 0.731166 0.643096 0.038 Uiso 1 1 calc R U . . .
H93A H 0.323045 0.673203 0.649630 0.038 Uiso 1 1 calc R U . . .
C9B C 0.6648(5) 0.2003(5) 0.9709(2) 0.0272(14) Uani 1 1 d . . . . .
H93 H 0.617939 0.130443 0.953692 0.041 Uiso 1 1 calc R U . . .
H94 H 0.645436 0.212336 1.007641 0.041 Uiso 1 1 calc R U . . .
H95 H 0.748976 0.210968 0.973041 0.041 Uiso 1 1 calc R U . . .
C10A C 0.4385(5) 0.6930(4) 0.7473(2) 0.0219(13) Uani 1 1 d . . . . .
H101 H 0.466801 0.764827 0.742246 0.026 Uiso 1 1 calc R U . . .
H102 H 0.493015 0.685789 0.776818 0.026 Uiso 1 1 calc R U . . .
C10B C 0.7188(5) 0.3813(5) 0.9606(2) 0.0285(14) Uani 1 1 d . . . . .
H103 H 0.729768 0.390943 1.000791 0.034 Uiso 1 1 calc R U . . .
H104 H 0.682800 0.429277 0.949040 0.034 Uiso 1 1 calc R U . . .
C11A C 0.3127(5) 0.6626(4) 0.7631(2) 0.0263(14) Uani 1 1 d . . . . .
H111 H 0.314892 0.702988 0.798528 0.032 Uiso 1 1 calc R U . . .
H112 H 0.260227 0.677235 0.735532 0.032 Uiso 1 1 calc R U . . .
C11B C 0.8413(5) 0.4036(5) 0.9400(2) 0.0289(14) Uani 1 1 d . . . . .
H113 H 0.891162 0.476016 0.951789 0.035 Uiso 1 1 calc R U . . .
H114 H 0.882307 0.362299 0.955659 0.035 Uiso 1 1 calc R U . . .
C11C C 0.1198(5) 0.3598(4) 0.6171(2) 0.0168(12) Uani 1 1 d . . . . .
C11D C 0.7227(5) 0.0675(4) 0.8126(2) 0.0187(12) Uani 1 1 d . . . . .
C12A C 0.1314(5) 0.5142(5) 0.7651(2) 0.0232(13) Uani 1 1 d . . . . .
H121 H 0.095514 0.523663 0.730590 0.035 Uiso 1 1 calc R U . . .
H122 H 0.111998 0.553270 0.795280 0.035 Uiso 1 1 calc R U . . .
H123 H 0.100915 0.442183 0.768189 0.035 Uiso 1 1 calc R U . . .
C12B C 0.9328(5) 0.3698(5) 0.8605(2) 0.0262(14) Uani 1 1 d . . . . .
H124 H 0.950008 0.316090 0.876233 0.039 Uiso 1 1 calc R U . . .
H125 H 0.998604 0.434352 0.872727 0.039 Uiso 1 1 calc R U . . .
H126 H 0.921910 0.353487 0.820788 0.039 Uiso 1 1 calc R U . . .
C13A C 0.3238(5) 0.5299(4) 0.8186(2) 0.0224(13) Uani 1 1 d . . . . .
H131 H 0.409430 0.549789 0.816821 0.027 Uiso 1 1 calc R U . . .
H132 H 0.314158 0.573277 0.850501 0.027 Uiso 1 1 calc R U . . .
C13B C 0.7911(5) 0.4592(4) 0.8542(2) 0.0245(13) Uani 1 1 d . . . . .
H133 H 0.853116 0.525964 0.868993 0.029 Uiso 1 1 calc R U . . .
H134 H 0.715920 0.460327 0.865615 0.029 Uiso 1 1 calc R U . . .
C14A C 0.2754(5) 0.4198(4) 0.8272(2) 0.0195(12) Uani 1 1 d . . . . .
C14B C 0.7782(5) 0.4440(4) 0.7917(2) 0.0212(13) Uani 1 1 d . . . . .
C15A C 0.2734(4) 0.3391(4) 0.7874(2) 0.0175(12) Uani 1 1 d . . . . .
C15B C 0.7004(5) 0.3518(4) 0.7579(2) 0.0175(12) Uani 1 1 d . . . . .
C16A C 0.2310(4) 0.2363(4) 0.7992(2) 0.0187(12) Uani 1 1 d . . . . .
C16B C 0.6920(5) 0.3452(4) 0.6997(2) 0.0170(12) Uani 1 1 d . . . . .
C17A C 0.1940(4) 0.2189(4) 0.8497(2) 0.0209(13) Uani 1 1 d . . . . .
H17A H 0.165681 0.151813 0.857346 0.025 Uiso 1 1 calc R U . . .
C17B C 0.7600(5) 0.4283(5) 0.6764(2) 0.0244(14) Uani 1 1 d . . . . .
H17B H 0.754051 0.423692 0.638063 0.029 Uiso 1 1 calc R U . . .
C18A C 0.1987(5) 0.3002(5) 0.8893(2) 0.0235(13) Uani 1 1 d . . . . .
C18B C 0.8360(5) 0.5173(5) 0.7102(2) 0.0232(13) Uani 1 1 d . . . . .
C19A C 0.2375(5) 0.4000(5) 0.8785(2) 0.0240(13) Uani 1 1 d . . . . .
H19A H 0.238534 0.454018 0.905049 0.029 Uiso 1 1 calc R U . . .
C19B C 0.8457(5) 0.5262(4) 0.7671(2) 0.0218(13) Uani 1 1 d . . . . .
H19B H 0.903572 0.588180 0.793405 0.026 Uiso 1 1 d . U . . .
C20A C 0.2182(4) 0.1458(4) 0.7563(2) 0.0188(12) Uani 1 1 d . . . . .
H20A H 0.185658 0.080926 0.770681 0.023 Uiso 1 1 calc R U . . .
C20B C 0.6063(5) 0.2494(4) 0.6626(2) 0.0199(12) Uani 1 1 d . . . . .
H20B H 0.608721 0.257917 0.623687 0.024 Uiso 1 1 calc R U . . .
C21A C 0.0210(5) 0.1365(5) 0.7142(3) 0.0320(15) Uani 1 1 d . . . . .
H211 H 0.022069 0.200104 0.734645 0.048 Uiso 1 1 calc R U . . .
H212 H -0.012691 0.081138 0.734389 0.048 Uiso 1 1 calc R U . . .
H213 H -0.027156 0.122325 0.678662 0.048 Uiso 1 1 calc R U . . .
C21B C 0.7533(5) 0.1652(5) 0.6675(3) 0.0342(16) Uani 1 1 d . . . . .
H214 H 0.808138 0.219712 0.695400 0.051 Uiso 1 1 calc R U . . .
H215 H 0.771595 0.179557 0.631477 0.051 Uiso 1 1 calc R U . . .
H216 H 0.761073 0.100769 0.672672 0.051 Uiso 1 1 calc R U . . .
Br1A Br 0.78267(5) 0.63757(5) 0.51292(3) 0.03030(15) Uani 1 1 d . . . . .
Br1B Br 0.14956(5) -0.03483(6) 0.99620(3) 0.03482(17) Uani 1 1 d . . . . .
Br2A Br 0.14393(6) 0.27426(5) 0.95872(2) 0.03372(16) Uani 1 1 d . . . . .
Br2B Br 0.93102(5) 0.63086(5) 0.67872(3) 0.03002(15) Uani 1 1 d . . . . .
N1B N 0.6373(4) 0.2731(4) 0.93757(18) 0.0225(11) Uani 1 1 d . . . . .
N1E N 0.4115(5) -0.0602(4) 0.6402(2) 0.0283(12) Uani 1 1 d . . . . .
N1K N 1.1469(5) 0.6859(4) 0.8927(2) 0.0323(13) Uani 1 1 d . . . . .
N2B N 0.8222(4) 0.3782(4) 0.87851(18) 0.0214(11) Uani 1 1 d . . . . .
N1A N 0.4383(4) 0.6257(3) 0.69457(18) 0.0195(10) Uani 1 1 d . . . . .
N2A N 0.2638(4) 0.5502(4) 0.76687(18) 0.0194(10) Uani 1 1 d . . . . .
O1A O 0.3718(3) 0.2382(3) 0.57024(14) 0.0201(8) Uani 1 1 d . . . . .
O1B O 0.3493(3) -0.0473(3) 0.76147(15) 0.0233(9) Uani 1 1 d . . . . .
O1C O 0.1540(3) 0.2844(3) 0.62324(15) 0.0185(8) Uani 1 1 d . . . . .
O1D O 0.6413(3) 0.0498(3) 0.77126(15) 0.0193(8) Uani 1 1 d . . . . .
O1E O 0.3592(4) 0.0034(3) 0.64852(17) 0.0320(10) Uani 1 1 d . . . . .
O1F O 0.1757(3) 0.0877(3) 0.60163(16) 0.0281(10) Uani 1 1 d . . . . .
H1F1 H 0.114868 0.048718 0.619644 0.034 Uiso 1 1 calc R U . . .
O1G O 0.6161(5) 0.6597(6) 0.8691(3) 0.112(3) Uani 1 1 d . . . . .
H1G1 H 0.590015 0.631693 0.895142 0.168 Uiso 1 1 calc R U . . .
O1H O 0.4935(4) -0.2200(3) 0.9072(2) 0.0391(11) Uani 1 1 d . . . . .
H1H1 H 0.419796 -0.242286 0.904698 0.059 Uiso 1 1 calc R U . . .
O1I O 0.0366(6) -0.0733(5) 0.6390(3) 0.110(3) Uani 1 1 d . . . . .
H1I1 H -0.046596 -0.092347 0.629378 0.166 Uiso 1 1 d . U . . .
O1J O 0.7922(6) -0.1246(5) 0.6270(3) 0.084(2) Uani 1 1 d . . . . .
H1J1 H 0.762612 -0.117809 0.655439 0.126 Uiso 1 1 calc R U . . .
O1K O 1.0612(4) 0.7045(4) 0.8709(2) 0.0479(13) Uani 1 1 d . . . . .
O2B O 0.4855(3) 0.1386(3) 0.83343(14) 0.0167(8) Uani 1 1 d . . . . .
O2C O 0.1765(3) 0.4506(3) 0.64276(15) 0.0212(9) Uani 1 1 d . . . . .
O2D O 0.7444(3) 0.1375(3) 0.85388(15) 0.0210(9) Uani 1 1 d . . . . .
O2E O 0.4971(3) -0.0516(3) 0.67747(16) 0.0285(10) Uani 1 1 d . . . . .
O2K O 1.1339(5) 0.6146(4) 0.9196(2) 0.0573(15) Uani 1 1 d . . . . .
O3B O 0.6337(3) 0.2693(3) 0.77990(15) 0.0179(8) Uani 1 1 d . . . . .
O3E O 0.3833(5) -0.1268(4) 0.59829(18) 0.0490(13) Uani 1 1 d . . . . .
O3K O 1.2521(4) 0.7401(4) 0.88562(18) 0.0385(11) Uani 1 1 d . . . . .
O3A O 0.3081(3) 0.3547(3) 0.73696(14) 0.0174(8) Uani 1 1 d . . . . .
O21A O 0.3231(3) 0.1535(3) 0.73535(14) 0.0176(8) Uani 1 1 d . . . . .
O21B O 0.4898(3) 0.2228(3) 0.67432(14) 0.0163(8) Uani 1 1 d . . . . .
O21C O -0.0392(4) 0.1542(3) 0.5602(2) 0.0375(11) Uani 1 1 d . . . . .
H21C H 0.024628 0.171170 0.580995 0.056 Uiso 1 1 calc R U . . .
O21D O 0.6967(3) -0.0994(3) 0.72220(16) 0.0264(9) Uani 1 1 d . . . . .
H21D H 0.639275 -0.084952 0.730984 0.040 Uiso 1 1 calc R U . . .
O22A O 0.1408(3) 0.1455(3) 0.70689(15) 0.0192(8) Uani 1 1 d . . . . .
O22B O 0.6335(3) 0.1588(3) 0.67212(14) 0.0168(8) Uani 1 1 d . . . . .
O2A O 0.4185(3) 0.4108(3) 0.65197(14) 0.0183(8) Uani 1 1 d . . . . .
O1L O 0.4924(17) 0.0439(13) 0.5181(7) 0.137(7) Uiso 0.5 1 d . . P A -1
C1L C 0.483(2) 0.111(2) 0.4839(11) 0.132(9) Uiso 0.5 1 d . . P A -1
O1M O 0.5478(8) 0.4925(7) 0.9075(4) 0.048(3) Uiso 0.5 1 d . . P B -1
C1M C 0.5129(14) 0.5268(13) 0.9597(7) 0.058(4) Uiso 0.5 1 d . . P B -1


_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 O21B 2.213(3) . ?
Dy1 O21A 2.324(3) . ?
Dy1 O3A 2.340(4) . ?
Dy1 O1C 2.346(3) . ?
Dy1 O2A 2.353(4) . ?
Dy1 O1F 2.371(4) . ?
Dy1 O1A 2.393(4) . ?
Dy1 O22A 2.470(3) . ?
Dy1 C20A 2.944(5) . ?
Dy1 Zn1 3.3287(13) . ?
Dy1 Dy2 3.7400(9) . ?
Dy2 O21A 2.255(3) . ?
Dy2 O21B 2.353(3) . ?
Dy2 O2B 2.362(3) . ?
Dy2 O3B 2.379(4) . ?
Dy2 O1D 2.395(3) . ?
Dy2 O1B 2.403(4) . ?
Dy2 O22B 2.459(3) . ?
Dy2 O1E 2.491(4) . ?
Dy2 O2E 2.550(4) . ?
Dy2 N1E 2.948(5) . ?
Dy2 C20B 2.952(5) . ?
Dy2 Zn2 3.3858(9) . ?
Zn1 O2C 1.985(4) . ?
Zn1 O3A 2.016(4) . ?
Zn1 O2A 2.101(4) . ?
Zn1 N1A 2.105(5) . ?
Zn1 N2A 2.109(4) . ?
Zn2 O2D 1.984(4) . ?
Zn2 O3B 1.989(4) . ?
Zn2 N1B 2.080(4) . ?
Zn2 O2B 2.119(4) . ?
Zn2 N2B 2.120(5) . ?
C1A O1A 1.223(6) . ?
C1A C2A 1.452(8) . ?
C1B O1B 1.233(6) . ?
C1B C2B 1.441(8) . ?
C1C C2C 1.396(8) . ?
C1C C6C 1.398(7) . ?
C1C C11C 1.474(7) . ?
C1D C2D 1.384(8) . ?
C1D C6D 1.391(7) . ?
C1D C11D 1.483(7) . ?
C1F O1F 1.412(7) . ?
C1G O1G 1.353(8) . ?
C1H O1H 1.414(7) . ?
C1I O1I 1.396(11) . ?
C1J O1J 1.440(11) . ?
C2A C7A 1.412(7) . ?
C2A C3A 1.419(7) . ?
C2B C7B 1.404(7) . ?
C2B C3B 1.423(7) . ?
C2C O21C 1.360(6) . ?
C2C C3C 1.390(7) . ?
C2D O21D 1.370(6) . ?
C2D C3D 1.403(7) . ?
C3A O2A 1.329(6) . ?
C3A C4A 1.418(7) . ?
C3B O2B 1.323(6) . ?
C3B C4B 1.422(7) . ?
C3C C4C 1.361(8) . ?
C3D C4D 1.374(8) . ?
C4A C5A 1.390(7) . ?
C4A C8A 1.483(7) . ?
C4B C5B 1.381(7) . ?
C4B C8B 1.500(8) . ?
C4C C5C 1.394(8) . ?
C4D C5D 1.386(8) . ?
C5A C6A 1.389(8) . ?
C5B C6B 1.384(8) . ?
C5C C6C 1.374(7) . ?
C5D C6D 1.382(8) . ?
C6A C7A 1.352(8) . ?
C6A Br1A 1.900(5) . ?
C6B C7B 1.349(8) . ?
C6B Br1B 1.918(5) . ?
C8A N1A 1.477(6) . ?
C8B N1B 1.500(7) . ?
C9A N1A 1.492(6) . ?
C9B N1B 1.487(7) . ?
C10A N1A 1.501(7) . ?
C10A C11A 1.517(7) . ?
C10B N1B 1.491(7) . ?
C10B C11B 1.535(8) . ?
C11A N2A 1.492(7) . ?
C11B N2B 1.486(7) . ?
C11C O2C 1.264(6) . ?
C11C O1C 1.276(6) . ?
C11D O2D 1.258(6) . ?
C11D O1D 1.277(6) . ?
C12A N2A 1.480(6) . ?
C12B N2B 1.469(6) . ?
C13A C14A 1.495(7) . ?
C13A N2A 1.510(6) . ?
C13B N2B 1.483(7) . ?
C13B C14B 1.510(7) . ?
C14A C15A 1.390(8) . ?
C14A C19A 1.404(7) . ?
C14B C19B 1.399(7) . ?
C14B C15B 1.406(7) . ?
C15A O3A 1.361(6) . ?
C15A C16A 1.424(7) . ?
C15B O3B 1.361(6) . ?
C15B C16B 1.412(7) . ?
C16A C17A 1.377(7) . ?
C16A C20A 1.497(7) . ?
C16B C17B 1.392(7) . ?
C16B C20B 1.500(8) . ?
C17A C18A 1.382(8) . ?
C17B C18B 1.373(8) . ?
C18A C19A 1.378(8) . ?
C18A Br2A 1.913(5) . ?
C18B C19B 1.377(8) . ?
C18B Br2B 1.903(5) . ?
C20A O21A 1.373(6) . ?
C20A O22A 1.456(6) . ?
C20B O21B 1.379(6) . ?
C20B O22B 1.454(6) . ?
C21A O22A 1.425(6) . ?
C21B O22B 1.419(6) . ?
N1E O3E 1.233(6) . ?
N1E O1E 1.261(6) . ?
N1E O2E 1.273(6) . ?
N1K O1K 1.236(6) . ?
N1K O2K 1.236(6) . ?
N1K O3K 1.264(6) . ?
O1L C1L 1.36(3) . ?
O1M C1M 1.459(17) . ?

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
O21B Dy1 O21A 69.64(12) . . ?
O21B Dy1 O3A 105.67(12) . . ?
O21A Dy1 O3A 76.20(12) . . ?
O21B Dy1 O1C 160.77(12) . . ?
O21A Dy1 O1C 129.56(12) . . ?
O3A Dy1 O1C 81.18(12) . . ?
O21B Dy1 O2A 86.37(13) . . ?
O21A Dy1 O2A 129.25(13) . . ?
O3A Dy1 O2A 68.07(12) . . ?
O1C Dy1 O2A 79.53(12) . . ?
O21B Dy1 O1F 108.77(13) . . ?
O21A Dy1 O1F 94.15(13) . . ?
O3A Dy1 O1F 138.14(13) . . ?
O1C Dy1 O1F 74.08(13) . . ?
O2A Dy1 O1F 136.40(13) . . ?
O21B Dy1 O1A 77.15(12) . . ?
O21A Dy1 O1A 137.48(12) . . ?
O3A Dy1 O1A 139.85(12) . . ?
O1C Dy1 O1A 86.08(12) . . ?
O2A Dy1 O1A 72.23(12) . . ?
O1F Dy1 O1A 71.91(13) . . ?
O21B Dy1 O22A 122.74(12) . . ?
O21A Dy1 O22A 54.23(11) . . ?
O3A Dy1 O22A 73.25(12) . . ?
O1C Dy1 O22A 76.30(12) . . ?
O2A Dy1 O22A 136.84(12) . . ?
O1F Dy1 O22A 68.44(13) . . ?
O1A Dy1 O22A 139.64(13) . . ?
O21B Dy1 C20A 96.55(13) . . ?
O21A Dy1 C20A 27.10(12) . . ?
O3A Dy1 C20A 64.33(14) . . ?
O1C Dy1 C20A 102.57(13) . . ?
O2A Dy1 C20A 131.27(14) . . ?
O1F Dy1 C20A 88.57(15) . . ?
O1A Dy1 C20A 155.79(14) . . ?
O22A Dy1 C20A 29.58(12) . . ?
O21B Dy1 Zn1 114.10(9) . . ?
O21A Dy1 Zn1 112.63(9) . . ?
O3A Dy1 Zn1 36.68(8) . . ?
O1C Dy1 Zn1 60.97(9) . . ?
O2A Dy1 Zn1 38.82(8) . . ?
O1F Dy1 Zn1 135.04(9) . . ?
O1A Dy1 Zn1 104.67(9) . . ?
O22A Dy1 Zn1 98.02(9) . . ?
C20A Dy1 Zn1 99.25(11) . . ?
O21B Dy1 Dy2 36.26(9) . . ?
O21A Dy1 Dy2 34.63(8) . . ?
O3A Dy1 Dy2 97.06(9) . . ?
O1C Dy1 Dy2 162.49(9) . . ?
O2A Dy1 Dy2 116.15(9) . . ?
O1F Dy1 Dy2 96.81(10) . . ?
O1A Dy1 Dy2 105.59(9) . . ?
O22A Dy1 Dy2 86.48(8) . . ?
C20A Dy1 Dy2 61.65(10) . . ?
Zn1 Dy1 Dy2 125.930(19) . . ?
O21A Dy2 O21B 68.41(12) . . ?
O21A Dy2 O2B 82.00(12) . . ?
O21B Dy2 O2B 126.95(12) . . ?
O21A Dy2 O3B 98.16(13) . . ?
O21B Dy2 O3B 73.99(12) . . ?
O2B Dy2 O3B 67.72(12) . . ?
O21A Dy2 O1D 159.05(12) . . ?
O21B Dy2 O1D 129.95(12) . . ?
O2B Dy2 O1D 78.15(12) . . ?
O3B Dy2 O1D 80.49(12) . . ?
O21A Dy2 O1B 82.36(13) . . ?
O21B Dy2 O1B 139.64(12) . . ?
O2B Dy2 O1B 72.47(13) . . ?
O3B Dy2 O1B 139.65(12) . . ?
O1D Dy2 O1B 85.33(13) . . ?
O21A Dy2 O22B 122.38(12) . . ?
O21B Dy2 O22B 54.32(11) . . ?
O2B Dy2 O22B 136.83(12) . . ?
O3B Dy2 O22B 73.45(12) . . ?
O1D Dy2 O22B 77.53(12) . . ?
O1B Dy2 O22B 139.34(12) . . ?
O21A Dy2 O1E 77.29(14) . . ?
O21B Dy2 O1E 72.77(13) . . ?
O2B Dy2 O1E 142.58(13) . . ?
O3B Dy2 O1E 145.68(13) . . ?
O1D Dy2 O1E 115.41(13) . . ?
O1B Dy2 O1E 74.12(13) . . ?
O22B Dy2 O1E 80.44(13) . . ?
O21A Dy2 O2E 125.27(13) . . ?
O21B Dy2 O2E 104.48(12) . . ?
O2B Dy2 O2E 128.45(12) . . ?
O3B Dy2 O2E 133.35(12) . . ?
O1D Dy2 O2E 64.93(12) . . ?
O1B Dy2 O2E 69.97(13) . . ?
O22B Dy2 O2E 69.37(12) . . ?
O1E Dy2 O2E 50.48(13) . . ?
O21A Dy2 N1E 101.41(14) . . ?
O21B Dy2 N1E 87.82(13) . . ?
O2B Dy2 N1E 142.29(13) . . ?
O3B Dy2 N1E 146.07(13) . . ?
O1D Dy2 N1E 90.39(13) . . ?
O1B Dy2 N1E 70.85(13) . . ?
O22B Dy2 N1E 72.67(13) . . ?
O1E Dy2 N1E 25.03(12) . . ?
O2E Dy2 N1E 25.47(12) . . ?
O21A Dy2 C20B 95.15(13) . . ?
O21B Dy2 C20B 27.27(12) . . ?
O2B Dy2 C20B 129.91(14) . . ?
O3B Dy2 C20B 63.23(14) . . ?
O1D Dy2 C20B 102.67(13) . . ?
O1B Dy2 C20B 157.11(15) . . ?
O22B Dy2 C20B 29.41(12) . . ?
O1E Dy2 C20B 83.12(15) . . ?
O2E Dy2 C20B 93.77(14) . . ?
N1E Dy2 C20B 87.51(15) . . ?
O21A Dy2 Zn2 105.23(10) . . ?
O21B Dy2 Zn2 108.62(9) . . ?
O2B Dy2 Zn2 38.31(9) . . ?
O3B Dy2 Zn2 35.19(8) . . ?
O1D Dy2 Zn2 62.00(9) . . ?
O1B Dy2 Zn2 105.44(9) . . ?
O22B Dy2 Zn2 98.54(9) . . ?
O1E Dy2 Zn2 177.40(9) . . ?
O2E Dy2 Zn2 126.93(9) . . ?
N1E Dy2 Zn2 152.37(10) . . ?
C20B Dy2 Zn2 97.18(11) . . ?
O2C Zn1 O3A 113.62(15) . . ?
O2C Zn1 O2A 99.75(15) . . ?
O3A Zn1 O2A 79.28(14) . . ?
O2C Zn1 N1A 105.51(16) . . ?
O3A Zn1 N1A 140.61(16) . . ?
O2A Zn1 N1A 90.12(16) . . ?
O2C Zn1 N2A 98.88(16) . . ?
O3A Zn1 N2A 92.42(16) . . ?
O2A Zn1 N2A 161.35(15) . . ?
N1A Zn1 N2A 85.79(17) . . ?
O2C Zn1 Dy1 90.62(11) . . ?
O3A Zn1 Dy1 43.90(10) . . ?
O2A Zn1 Dy1 44.60(10) . . ?
N1A Zn1 Dy1 134.34(12) . . ?
N2A Zn1 Dy1 134.35(12) . . ?
O2D Zn2 O3B 109.64(15) . . ?
O2D Zn2 N1B 106.84(17) . . ?
O3B Zn2 N1B 143.26(17) . . ?
O2D Zn2 O2B 97.96(15) . . ?
O3B Zn2 O2B 79.96(14) . . ?
N1B Zn2 O2B 91.00(16) . . ?
O2D Zn2 N2B 99.21(17) . . ?
O3B Zn2 N2B 93.60(16) . . ?
N1B Zn2 N2B 84.69(18) . . ?
O2B Zn2 N2B 162.82(16) . . ?
O2D Zn2 Dy2 89.12(11) . . ?
O3B Zn2 Dy2 43.57(10) . . ?
N1B Zn2 Dy2 134.23(13) . . ?
O2B Zn2 Dy2 43.70(9) . . ?
N2B Zn2 Dy2 135.83(12) . . ?
O1A C1A C2A 127.2(5) . . ?
O1B C1B C2B 128.4(5) . . ?
C2C C1C C6C 117.8(5) . . ?
C2C C1C C11C 122.0(5) . . ?
C6C C1C C11C 120.2(5) . . ?
C2D C1D C6D 118.1(5) . . ?
C2D C1D C11D 122.8(5) . . ?
C6D C1D C11D 119.1(5) . . ?
C7A C2A C3A 119.7(5) . . ?
C7A C2A C1A 116.5(5) . . ?
C3A C2A C1A 123.8(5) . . ?
C7B C2B C3B 120.9(5) . . ?
C7B C2B C1B 116.1(5) . . ?
C3B C2B C1B 123.0(5) . . ?
O21C C2C C3C 115.9(5) . . ?
O21C C2C C1C 123.3(5) . . ?
C3C C2C C1C 120.7(5) . . ?
O21D C2D C1D 122.6(5) . . ?
O21D C2D C3D 116.1(5) . . ?
C1D C2D C3D 121.3(5) . . ?
O2A C3A C4A 120.2(5) . . ?
O2A C3A C2A 121.1(5) . . ?
C4A C3A C2A 118.6(5) . . ?
O2B C3B C4B 121.1(5) . . ?
O2B C3B C2B 122.1(5) . . ?
C4B C3B C2B 116.8(5) . . ?
C4C C3C C2C 120.1(6) . . ?
C4D C3D C2D 118.8(6) . . ?
C5A C4A C3A 118.8(5) . . ?
C5A C4A C8A 120.5(5) . . ?
C3A C4A C8A 120.6(5) . . ?
C5B C4B C3B 120.7(5) . . ?
C5B C4B C8B 118.7(5) . . ?
C3B C4B C8B 120.7(5) . . ?
C3C C4C C5C 120.5(5) . . ?
C3D C4D C5D 121.3(6) . . ?
C6A C5A C4A 122.0(5) . . ?
C4B C5B C6B 120.3(5) . . ?
C6C C5C C4C 119.4(5) . . ?
C6D C5D C4D 118.9(6) . . ?
C7A C6A C5A 119.9(5) . . ?
C7A C6A Br1A 120.9(4) . . ?
C5A C6A Br1A 119.2(4) . . ?
C7B C6B C5B 121.5(5) . . ?
C7B C6B Br1B 120.2(5) . . ?
C5B C6B Br1B 118.2(4) . . ?
C5C C6C C1C 121.4(6) . . ?
C5D C6D C1D 121.7(6) . . ?
C6A C7A C2A 120.9(5) . . ?
C6B C7B C2B 119.8(6) . . ?
N1A C8A C4A 113.1(4) . . ?
C4B C8B N1B 113.7(5) . . ?
N1A C10A C11A 110.3(5) . . ?
N1B C10B C11B 110.0(5) . . ?
N2A C11A C10A 110.5(4) . . ?
N2B C11B C10B 109.2(5) . . ?
O2C C11C O1C 122.8(5) . . ?
O2C C11C C1C 118.8(5) . . ?
O1C C11C C1C 118.5(5) . . ?
O2D C11D O1D 124.2(5) . . ?
O2D C11D C1D 118.0(5) . . ?
O1D C11D C1D 117.8(5) . . ?
C14A C13A N2A 114.0(5) . . ?
N2B C13B C14B 113.9(5) . . ?
C15A C14A C19A 120.2(5) . . ?
C15A C14A C13A 121.9(5) . . ?
C19A C14A C13A 117.8(5) . . ?
C19B C14B C15B 119.5(5) . . ?
C19B C14B C13B 117.8(5) . . ?
C15B C14B C13B 122.6(5) . . ?
O3A C15A C14A 122.1(5) . . ?
O3A C15A C16A 118.8(5) . . ?
C14A C15A C16A 119.1(5) . . ?
O3B C15B C14B 121.7(5) . . ?
O3B C15B C16B 119.5(5) . . ?
C14B C15B C16B 118.8(5) . . ?
C17A C16A C15A 119.6(5) . . ?
C17A C16A C20A 119.0(5) . . ?
C15A C16A C20A 121.2(5) . . ?
C17B C16B C15B 120.4(5) . . ?
C17B C16B C20B 119.4(5) . . ?
C15B C16B C20B 120.1(5) . . ?
C16A C17A C18A 120.6(5) . . ?
C18B C17B C16B 119.7(5) . . ?
C19A C18A C17A 120.8(5) . . ?
C19A C18A Br2A 119.1(4) . . ?
C17A C18A Br2A 120.1(4) . . ?
C17B C18B C19B 121.2(5) . . ?
C17B C18B Br2B 120.0(4) . . ?
C19B C18B Br2B 118.8(4) . . ?
C18A C19A C14A 119.6(6) . . ?
C18B C19B C14B 120.3(5) . . ?
O21A C20A O22A 101.3(4) . . ?
O21A C20A C16A 113.4(4) . . ?
O22A C20A C16A 109.4(4) . . ?
O21A C20A Dy1 50.4(2) . . ?
O22A C20A Dy1 56.9(2) . . ?
C16A C20A Dy1 104.5(3) . . ?
O21B C20B O22B 101.8(4) . . ?
O21B C20B C16B 112.8(4) . . ?
O22B C20B C16B 111.4(4) . . ?
O21B C20B Dy2 51.4(2) . . ?
O22B C20B Dy2 56.2(2) . . ?
C16B C20B Dy2 106.1(3) . . ?
C9B N1B C10B 109.9(4) . . ?
C9B N1B C8B 110.5(4) . . ?
C10B N1B C8B 108.8(4) . . ?
C9B N1B Zn2 110.4(3) . . ?
C10B N1B Zn2 107.3(3) . . ?
C8B N1B Zn2 109.7(3) . . ?
O3E N1E O1E 122.7(5) . . ?
O3E N1E O2E 121.1(5) . . ?
O1E N1E O2E 116.2(5) . . ?
O3E N1E Dy2 176.9(4) . . ?
O1E N1E Dy2 56.7(3) . . ?
O2E N1E Dy2 59.5(3) . . ?
O1K N1K O2K 122.9(6) . . ?
O1K N1K O3K 118.3(5) . . ?
O2K N1K O3K 118.8(6) . . ?
C12B N2B C13B 111.2(4) . . ?
C12B N2B C11B 108.4(4) . . ?
C13B N2B C11B 110.0(5) . . ?
C12B N2B Zn2 115.1(4) . . ?
C13B N2B Zn2 105.4(3) . . ?
C11B N2B Zn2 106.7(3) . . ?
C8A N1A C9A 110.4(4) . . ?
C8A N1A C10A 109.8(4) . . ?
C9A N1A C10A 110.2(4) . . ?
C8A N1A Zn1 109.2(3) . . ?
C9A N1A Zn1 111.4(3) . . ?
C10A N1A Zn1 105.6(3) . . ?
C12A N2A C11A 110.0(4) . . ?
C12A N2A C13A 111.5(4) . . ?
C11A N2A C13A 110.6(4) . . ?
C12A N2A Zn1 113.1(3) . . ?
C11A N2A Zn1 105.1(3) . . ?
C13A N2A Zn1 106.4(3) . . ?
C1A O1A Dy1 134.9(4) . . ?
C1B O1B Dy2 133.6(4) . . ?
C11C O1C Dy1 144.8(4) . . ?
C11D O1D Dy2 142.0(3) . . ?
N1E O1E Dy2 98.2(3) . . ?
C1F O1F Dy1 135.3(4) . . ?
C3B O2B Zn2 125.2(3) . . ?
C3B O2B Dy2 136.3(3) . . ?
Zn2 O2B Dy2 98.00(13) . . ?
C11C O2C Zn1 119.3(3) . . ?
C11D O2D Zn2 122.0(3) . . ?
N1E O2E Dy2 95.0(3) . . ?
C15B O3B Zn2 126.3(3) . . ?
C15B O3B Dy2 131.0(3) . . ?
Zn2 O3B Dy2 101.24(14) . . ?
C15A O3A Zn1 126.9(3) . . ?
C15A O3A Dy1 131.0(3) . . ?
Zn1 O3A Dy1 99.42(14) . . ?
C20A O21A Dy2 147.6(3) . . ?
C20A O21A Dy1 102.5(3) . . ?
Dy2 O21A Dy1 109.53(13) . . ?
C20B O21B Dy1 148.7(3) . . ?
C20B O21B Dy2 101.3(3) . . ?
Dy1 O21B Dy2 109.96(13) . . ?
C21A O22A C20A 115.9(4) . . ?
C21A O22A Dy1 142.5(3) . . ?
C20A O22A Dy1 93.6(3) . . ?
C21B O22B C20B 115.8(4) . . ?
C21B O22B Dy2 138.3(3) . . ?
C20B O22B Dy2 94.4(3) . . ?
C3A O2A Zn1 125.5(3) . . ?
C3A O2A Dy1 136.9(3) . . ?
Zn1 O2A Dy1 96.58(13) . . ?

_refine_diff_density_max         1.456
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.164



# start Validation Reply Form
_vrf_PLAT043_Compound7           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      30.02 Check 
RESPONSE: The structure contains several solvent molecules that are disordered.
Therefore, hydrogen atoms belonging to these molecules have not been included and refined
to avoid inconsistent contacts, thus causing this alert.
;
_vrf_PLAT973_Compound7           
;
PROBLEM: Check Calcd Positive Resid. Density on       Dy1       1.69 eA-3  
RESPONSE: Crystal structure contains some disordered methanol
molecules coordinated to heavy dysprosium atoms, which brings substantial unaccounted electron density. Despite all our efforts to correctly modulate the absorption through different absorption correction methods, some positive q peaks remain close to the metal centres.
;
# end Validation Reply Form



_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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1858761'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
{[(N,N'-dimethyl-N,N'-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)
(diclofenac-kO:kO')bis(nitrato-kO:kO')erbium(III)zinc(II)] hydrate} 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Br2 Cl2 Er N5 O12 Zn, (H2 O)'
_chemical_formula_sum            'C34 H32 Br2 Cl2 Er N5 O13 Zn'
_chemical_formula_weight         1181.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.2858(6)
_cell_length_b                   14.4617(5)
_cell_length_c                   20.0422(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.541(2)
_cell_angle_gamma                90
_cell_volume                     4148.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45994
_cell_measurement_theta_min      2.170
_cell_measurement_theta_max      28.797

# SQUEEZE RESULTS (Version = 290617)
# 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 0.880 0.169 0.928 83 12 ' '
2 0.800 0.181 0.173 16 0 ' '
3 0.380 0.331 0.428 83 12 ' '
4 0.300 0.319 0.673 16 0 ' '
5 0.620 0.669 0.572 83 12 ' '
6 0.700 0.681 0.327 17 0 ' '
7 0.120 0.831 0.072 83 12 ' '
8 0.200 0.819 0.827 16 1 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 2.002
-1 0 1 1.455
1 0 1 2.070
-1 1 1 2.025
0 1 1 1.778
0 0 2 2.170
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelx     P 21/n       R = 0.04
CELL   15.2858   14.4617   20.0422     90.00    110.54     90.00
SPGR P21/n
# Solvent Accessible Volume =       396
# Electrons Found in S.A.V. =        51
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.268 0.357 0.452 !       2.45 eA-3
C102 0.313 0.394 0.432 !       2.12 eA-3
Q103 0.640 0.297 0.281 !       1.74 eA-3
C104 0.609 0.624 0.552 !       1.66 eA-3
Q105 0.520 0.453 0.188 !       1.57 eA-3
Q106 0.609 0.328 0.313 !       1.52 eA-3
Q107 0.747 0.334 0.306 !       1.48 eA-3
Q108 0.247 0.178 0.819 !       1.48 eA-3
Q109 0.219 0.201 0.844 !       1.43 eA-3
Q110 0.841 0.815 0.174 !       1.42 eA-3
Q111 0.386 0.692 0.638 !       1.41 eA-3
Q112 0.356 0.758 0.158 !       1.35 eA-3
Q113 0.360 0.535 0.080 !       1.33 eA-3
Q114 0.172 0.188 0.750 !       1.31 eA-3
C115 0.075 0.810 0.064 !       1.31 eA-3
C116 0.456 0.273 0.418 !       1.30 eA-3
Q117 0.845 0.871 0.951 !       1.29 eA-3
Q118 1.000 0.796 0.032 !       1.29 eA-3
Q119 1.001 0.826 0.922 !       1.24 eA-3
Q120 0.968 0.700 0.436 !       1.23 eA-3
Q121 0.703 0.821 0.483 !       1.20 eA-3
Q122 0.576 0.375 0.217 !       1.20 eA-3
Q123 0.924 0.875 0.280 !       1.20 eA-3
Q124 0.641 0.357 0.281 !       1.17 eA-3
Q125 0.922 0.356 0.220 !       1.17 eA-3
Q126 0.340 0.674 0.408 !       1.16 eA-3
Q127 0.566 0.763 0.109 !       1.15 eA-3
Q128 0.267 0.798 0.285 !       1.12 eA-3
C129 1.001 0.222 0.924 !       1.12 eA-3
Q130 0.748 0.334 0.265 !       1.12 eA-3
Q131 0.387 0.485 0.060 !       1.11 eA-3
Q132 0.605 0.559 0.282 !       1.10 eA-3
Q133 0.794 0.795 0.204 !       1.09 eA-3
Q134 0.060 0.685 0.951 !       1.09 eA-3
Q135 0.098 0.189 0.045 !       1.06 eA-3
Q136 0.650 0.374 0.331 !       1.06 eA-3
Q137 0.344 0.721 0.220 !       1.05 eA-3
Q138 1.000 0.500 0.000 !       1.04 eA-3
Q139 0.424 0.984 0.843 !       1.03 eA-3
Q140 0.187 0.204 0.874 !       1.03 eA-3
Q141 0.410 0.238 0.376 !       1.02 eA-3
Q142 0.530 0.282 0.677 !       1.01 eA-3
Q143 0.598 0.856 0.469 !       1.00 eA-3
Q144 0.014 0.736 0.669 !       1.00 eA-3
Q145 0.660 0.330 0.204 !       0.99 eA-3
Q146 0.050 0.512 0.925 !       0.99 eA-3
Q147 0.730 0.114 0.110 !       0.98 eA-3
Q148 0.361 0.670 0.842 !       0.98 eA-3
Q149 0.221 0.267 0.329 !       0.98 eA-3
Q150 0.483 0.438 0.216 !       0.98 eA-3
Q151 0.873 0.249 0.873 !       0.98 eA-3
Q152 0.529 0.937 0.687 !       0.97 eA-3
Q153 0.064 0.232 0.140 !       0.96 eA-3
Q154 0.418 0.298 0.363 !       0.96 eA-3
Q155 0.666 0.705 0.059 !       0.96 eA-3
Q156 0.235 0.496 0.641 !       0.96 eA-3
Q157 0.720 0.479 0.388 !       0.95 eA-3
C158 0.026 0.714 0.094 !       0.95 eA-3
Q159 0.327 0.110 0.018 !       0.94 eA-3
Q160 0.362 0.297 0.375 !       0.94 eA-3
Q161 0.761 0.360 0.828 !       0.94 eA-3
Q162 0.057 0.015 0.389 !       0.94 eA-3
Q163 0.456 0.813 0.520 !       0.93 eA-3
Q164 0.814 0.811 0.752 !       0.93 eA-3
Q165 0.501 0.703 0.940 !       0.92 eA-3
Q166 0.346 0.782 0.207 !       0.92 eA-3
Q167 0.910 0.139 0.827 !       0.92 eA-3
Q168 0.924 0.265 0.313 !       0.92 eA-3
Q169 0.272 0.097 0.111 !       0.92 eA-3
Q170 0.581 0.125 0.635 !       0.91 eA-3
Q171 0.062 0.996 0.437 !       0.91 eA-3
Q172 0.048 0.198 0.016 !       0.91 eA-3
Q173 0.254 0.981 0.204 !       0.91 eA-3
Q174 0.189 0.612 0.429 !       0.91 eA-3
Q175 0.095 0.810 0.779 !       0.91 eA-3
Q176 0.311 0.624 0.751 !       0.91 eA-3
Q177 0.359 0.871 0.363 !       0.91 eA-3
Q178 0.832 0.637 0.481 !       0.90 eA-3
Q179 0.332 0.856 0.988 !       0.90 eA-3
C180 0.611 0.567 0.534 !       0.90 eA-3
Q181 0.342 0.608 0.190 !       0.90 eA-3
Q182 0.454 0.265 0.485 !       0.90 eA-3
Q183 0.973 0.858 0.013 !       0.90 eA-3
Q184 0.233 0.745 0.686 !       0.90 eA-3
Q185 0.142 0.911 0.812 !       0.90 eA-3
Q186 0.110 0.534 0.765 !       0.90 eA-3
Q187 0.058 0.173 0.112 !       0.89 eA-3
Q188 0.327 0.483 0.893 !       0.89 eA-3
Q189 0.656 0.329 0.860 !       0.89 eA-3
Q190 0.547 0.172 0.297 !       0.89 eA-3
Q191 0.075 0.293 0.313 !       0.89 eA-3
Q192 0.936 0.659 0.985 !       0.89 eA-3
Q193 0.988 0.505 0.935 !       0.89 eA-3
Q194 0.076 0.670 0.045 !       0.88 eA-3
Q195 0.893 0.675 0.874 !       0.88 eA-3
C196 0.481 0.329 0.425 !       0.88 eA-3
C197 0.519 0.671 0.575 !       0.88 eA-3
Q198 0.028 0.295 0.514 !       0.88 eA-3
Q199 0.364 0.095 0.671 !       0.88 eA-3
;

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             2308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.710
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker Venture'
_diffrn_detector_area_resol_mean \w
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            45993
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.504
_diffrn_reflns_theta_max         28.797
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10765
_reflns_number_gt                7523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXS-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Crystal structure contains a disordered lattice water molecule. Despite the fact
that their disorder consists of two main positions with 50% occupancies for each
one, a clear hydrogen bonding scheme cannot be achieved. Therefore, their electron
density was subtracted with the SQUEEZE routine implemented in PLATON program. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+10.4779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10765
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.82168(2) 0.82130(2) 0.18736(2) 0.01935(6) Uani 1 1 d . . . . .
Zn1 Zn 0.98091(4) 0.69630(3) 0.31312(3) 0.02076(12) Uani 1 1 d . . . . .
Br2A Br 0.85570(4) 0.32302(4) 0.03839(3) 0.04410(15) Uani 1 1 d . . . . .
Br1A Br 0.88962(4) 1.01014(4) 0.57113(3) 0.03570(13) Uani 1 1 d . . . . .
O4A O 0.8155(2) 0.7599(2) 0.07804(16) 0.0268(8) Uani 1 1 d . . . . .
O3A O 0.8849(2) 0.6708(2) 0.21202(15) 0.0218(7) Uani 1 1 d . . . . .
O2A O 0.8792(2) 0.7977(2) 0.30886(16) 0.0218(7) Uani 1 1 d . . . . .
C15A C 0.8807(3) 0.5959(3) 0.1729(2) 0.0206(9) Uani 1 1 d . . . . .
C20A C 0.8219(3) 0.6820(3) 0.0559(2) 0.0269(10) Uani 1 1 d . . . . .
H20A H 0.8071 0.6761 0.0059 0.032 Uiso 1 1 calc R U . . .
C17A C 0.8443(3) 0.5169(3) 0.0574(3) 0.0257(10) Uani 1 1 d . . . . .
H17A H 0.8246 0.5197 0.0069 0.031 Uiso 1 1 calc R U . . .
O1A O 0.8250(2) 0.9678(2) 0.23807(16) 0.0301(8) Uani 1 1 d . . . . .
C18A C 0.8678(3) 0.4336(3) 0.0915(3) 0.0283(11) Uani 1 1 d . . . . .
C3A C 0.8791(3) 0.8462(3) 0.3654(2) 0.0212(10) Uani 1 1 d . . . . .
C2A C 0.8596(3) 0.9419(3) 0.3624(2) 0.0206(9) Uani 1 1 d . . . . .
C1A C 0.8363(3) 0.9962(3) 0.2986(2) 0.0255(11) Uani 1 1 d . . . . .
H1A H 0.8287 1.0607 0.3034 0.031 Uiso 1 1 calc R U . . .
C14A C 0.9091(3) 0.5084(3) 0.2055(2) 0.0243(10) Uani 1 1 d . . . . .
C8A C 0.9189(3) 0.6995(3) 0.4385(2) 0.0261(11) Uani 1 1 d . . . . .
H8A1 H 0.9283 0.6799 0.4879 0.031 Uiso 1 1 calc R U . . .
H8A2 H 0.8638 0.6661 0.4062 0.031 Uiso 1 1 calc R U . . .
C19A C 0.9019(3) 0.4302(3) 0.1652(3) 0.0261(11) Uani 1 1 d . . . . .
H19A H 0.9207 0.3724 0.1883 0.031 Uiso 1 1 calc R U . . .
C6A C 0.8858(3) 0.9458(3) 0.4876(2) 0.0269(11) Uani 1 1 d . . . . .
C5A C 0.9032(3) 0.8518(3) 0.4915(3) 0.0283(11) Uani 1 1 d . . . . .
H5A H 0.9178 0.8211 0.5360 0.034 Uiso 1 1 calc R U . . .
C13A C 0.9494(3) 0.5001(3) 0.2851(2) 0.0245(10) Uani 1 1 d . . . . .
H13A H 0.9013 0.5178 0.3053 0.029 Uiso 1 1 calc R U . . .
H13B H 0.9666 0.4348 0.2981 0.029 Uiso 1 1 calc R U . . .
C16A C 0.8493(3) 0.5987(3) 0.0970(2) 0.0224(10) Uani 1 1 d . . . . .
C7A C 0.8643(3) 0.9918(3) 0.4242(2) 0.0267(11) Uani 1 1 d . . . . .
H7A H 0.8527 1.0565 0.4218 0.032 Uiso 1 1 calc R U . . .
C4A C 0.8999(3) 0.8013(3) 0.4318(3) 0.0254(10) Uani 1 1 d . . . . .
N1A N 1.0026(3) 0.6737(3) 0.42099(19) 0.0229(8) Uani 1 1 d . . . . .
N2A N 1.0338(3) 0.5596(3) 0.31716(19) 0.0221(8) Uani 1 1 d . . . . .
C11A C 1.0784(3) 0.5364(3) 0.3936(2) 0.0280(11) Uani 1 1 d . . . . .
H11A H 1.1419 0.5636 0.4123 0.034 Uiso 1 1 calc R U . . .
H11B H 1.0844 0.4685 0.3994 0.034 Uiso 1 1 calc R U . . .
C10A C 1.0206(3) 0.5735(3) 0.4347(2) 0.0270(11) Uani 1 1 d . . . . .
H10A H 0.9605 0.5398 0.4206 0.032 Uiso 1 1 calc R U . . .
H10B H 1.0539 0.5632 0.4863 0.032 Uiso 1 1 calc R U . . .
Cl2C Cl 1.35655(12) 0.78336(11) 0.19906(10) 0.0574(4) Uani 1 1 d . . . . .
Cl1C Cl 1.34840(15) 0.63313(15) 0.44301(10) 0.0723(5) Uani 1 1 d . . . . .
C8C C 1.2916(3) 0.8574(3) 0.3282(3) 0.0285(11) Uani 1 1 d . . . . .
C12A C 1.1016(4) 0.5469(3) 0.2805(3) 0.0303(11) Uani 1 1 d . . . . .
H121 H 1.0747 0.5701 0.2316 0.045 Uiso 1 1 calc R U . . .
H122 H 1.1162 0.4810 0.2797 0.045 Uiso 1 1 calc R U . . .
H123 H 1.1590 0.5812 0.3060 0.045 Uiso 1 1 calc R U . . .
C9C C 1.3627(4) 0.7064(3) 0.3228(3) 0.0360(13) Uani 1 1 d . . . . .
C7C C 1.3730(4) 0.8945(4) 0.3768(3) 0.0350(12) Uani 1 1 d . . . . .
H7C H 1.4238 0.8550 0.4013 0.042 Uiso 1 1 calc R U . . .
C3C C 1.2175(3) 0.9148(4) 0.2906(3) 0.0312(12) Uani 1 1 d . . . . .
C9A C 1.0857(4) 0.7269(3) 0.4657(3) 0.0329(12) Uani 1 1 d . . . . .
H91 H 1.1415 0.7036 0.4579 0.049 Uiso 1 1 calc R U . . .
H92 H 1.0933 0.7198 0.5161 0.049 Uiso 1 1 calc R U . . .
H93 H 1.0771 0.7925 0.4526 0.049 Uiso 1 1 calc R U . . .
C14C C 1.4057(4) 0.7134(4) 0.2732(3) 0.0397(14) Uani 1 1 d . . . . .
C4C C 1.2272(4) 1.0084(4) 0.3055(3) 0.0403(14) Uani 1 1 d . . . . .
H4C H 1.1769 1.0484 0.2811 0.048 Uiso 1 1 calc R U . . .
C6C C 1.3803(4) 0.9893(4) 0.3895(3) 0.0431(15) Uani 1 1 d . . . . .
H6C H 1.4361 1.0146 0.4225 0.052 Uiso 1 1 calc R U . . .
C10C C 1.3998(5) 0.6442(4) 0.3783(3) 0.0488(16) Uani 1 1 d . . . . .
C5C C 1.3069(5) 1.0458(4) 0.3544(4) 0.0462(15) Uani 1 1 d . . . . .
H5C H 1.3108 1.1104 0.3635 0.055 Uiso 1 1 calc R U . . .
C11C C 1.4776(5) 0.5918(4) 0.3829(4) 0.0585(19) Uani 1 1 d . . . . .
H11C H 1.5018 0.5482 0.4204 0.070 Uiso 1 1 calc R U . . .
C13C C 1.4844(5) 0.6633(4) 0.2783(4) 0.0540(18) Uani 1 1 d . . . . .
H13C H 1.5137 0.6709 0.2440 0.065 Uiso 1 1 calc R U . . .
C12C C 1.5196(5) 0.6031(5) 0.3332(4) 0.062(2) Uani 1 1 d . . . . .
H12C H 1.5739 0.5683 0.3372 0.074 Uiso 1 1 calc R U . . .
O2E O 0.6830(2) 0.8214(3) 0.22171(17) 0.0329(8) Uani 1 1 d . . . . .
O2C O 1.0815(2) 0.7732(2) 0.30174(18) 0.0288(8) Uani 1 1 d . . . . .
O1E O 0.6868(2) 0.7216(2) 0.14339(18) 0.0277(8) Uani 1 1 d . . . . .
O1C O 0.9759(2) 0.8470(2) 0.21148(18) 0.0287(8) Uani 1 1 d . . . . .
O1F O 0.6959(2) 0.9141(2) 0.10516(18) 0.0305(8) Uani 1 1 d . . . . .
O2F O 0.8333(2) 0.9432(2) 0.10403(17) 0.0311(8) Uani 1 1 d . . . . .
O3F O 0.7163(3) 1.0274(3) 0.0410(2) 0.0452(11) Uani 1 1 d . . . . .
N1F N 0.7477(3) 0.9634(3) 0.0821(2) 0.0298(10) Uani 1 1 d . . . . .
N1C N 1.2821(3) 0.7608(3) 0.3150(3) 0.0400(12) Uani 1 1 d . . . . .
H1N1 H 1.2493 0.7356 0.3386 0.048 Uiso 1 1 d R U . . .
N1E N 0.6380(3) 0.7652(3) 0.1735(2) 0.0331(10) Uani 1 1 d . . . . .
O3E O 0.5544(3) 0.7536(3) 0.1562(2) 0.0546(12) Uani 1 1 d . . . . .
C1C C 1.0584(3) 0.8297(4) 0.2499(3) 0.0289(11) Uani 1 1 d . . . . .
C2C C 1.1345(4) 0.8779(4) 0.2313(3) 0.0417(14) Uani 1 1 d . . . . .
H1C2 H 1.1578 0.8341 0.2034 0.050 Uiso 1 1 calc R U . . .
H2C2 H 1.1055 0.9303 0.1993 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1C 2.264(3) . ?
Er1 O2A 2.306(3) . ?
Er1 O4A 2.335(3) . ?
Er1 O1A 2.342(3) . ?
Er1 O3A 2.363(3) . ?
Er1 O1E 2.415(3) . ?
Er1 O1F 2.447(3) . ?
Er1 O2E 2.447(4) . ?
Er1 O2F 2.477(3) . ?
Er1 N1E 2.841(4) . ?
Er1 N1F 2.877(4) . ?
Er1 Zn1 3.3527(5) . ?
Zn1 O2C 1.974(3) . ?
Zn1 O3A 2.076(3) . ?
Zn1 N1A 2.095(4) . ?
Zn1 O2A 2.116(3) . ?
Zn1 N2A 2.126(4) . ?
Br2A C18A 1.894(5) . ?
Br1A C6A 1.899(5) . ?
O4A C20A 1.227(6) . ?
O3A C15A 1.325(5) . ?
O2A C3A 1.333(5) . ?
C15A C14A 1.421(6) . ?
C15A C16A 1.426(6) . ?
C20A C16A 1.437(6) . ?
C17A C18A 1.370(7) . ?
C17A C16A 1.411(6) . ?
O1A C1A 1.234(5) . ?
C18A C19A 1.383(7) . ?
C3A C2A 1.413(6) . ?
C3A C4A 1.413(6) . ?
C2A C7A 1.414(6) . ?
C2A C1A 1.435(6) . ?
C14A C19A 1.372(6) . ?
C14A C13A 1.500(6) . ?
C8A N1A 1.488(6) . ?
C8A C4A 1.498(6) . ?
C6A C7A 1.367(7) . ?
C6A C5A 1.382(7) . ?
C5A C4A 1.388(7) . ?
C13A N2A 1.495(6) . ?
N1A C10A 1.483(6) . ?
N1A C9A 1.487(6) . ?
N2A C12A 1.477(6) . ?
N2A C11A 1.480(6) . ?
C11A C10A 1.502(7) . ?
Cl2C C14C 1.736(6) . ?
Cl1C C10C 1.742(7) . ?
C8C C7C 1.391(7) . ?
C8C C3C 1.393(7) . ?
C8C N1C 1.420(6) . ?
C9C C14C 1.375(8) . ?
C9C C10C 1.388(8) . ?
C9C N1C 1.423(7) . ?
C7C C6C 1.391(8) . ?
C3C C4C 1.383(8) . ?
C3C C2C 1.499(7) . ?
C14C C13C 1.377(8) . ?
C4C C5C 1.378(8) . ?
C6C C5C 1.368(9) . ?
C10C C11C 1.387(9) . ?
C11C C12C 1.371(10) . ?
C13C C12C 1.357(9) . ?
O2E N1E 1.265(5) . ?
O2C C1C 1.271(6) . ?
O1E N1E 1.278(5) . ?
O1C C1C 1.251(5) . ?
O1F N1F 1.267(5) . ?
O2F N1F 1.259(5) . ?
O3F N1F 1.221(5) . ?
N1E O3E 1.213(5) . ?
C1C C2C 1.511(7) . ?

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
O1C Er1 O2A 79.40(12) . . ?
O1C Er1 O4A 87.67(12) . . ?
O2A Er1 O4A 144.04(11) . . ?
O1C Er1 O1A 84.08(13) . . ?
O2A Er1 O1A 74.55(11) . . ?
O4A Er1 O1A 137.63(11) . . ?
O1C Er1 O3A 77.73(11) . . ?
O2A Er1 O3A 70.49(10) . . ?
O4A Er1 O3A 74.02(11) . . ?
O1A Er1 O3A 142.89(10) . . ?
O1C Er1 O1E 150.15(12) . . ?
O2A Er1 O1E 104.91(11) . . ?
O4A Er1 O1E 71.47(12) . . ?
O1A Er1 O1E 125.72(12) . . ?
O3A Er1 O1E 76.16(11) . . ?
O1C Er1 O1F 124.53(12) . . ?
O2A Er1 O1F 135.28(12) . . ?
O4A Er1 O1F 79.24(12) . . ?
O1A Er1 O1F 71.84(11) . . ?
O3A Er1 O1F 144.42(10) . . ?
O1E Er1 O1F 73.34(11) . . ?
O1C Er1 O2E 151.53(12) . . ?
O2A Er1 O2E 75.53(11) . . ?
O4A Er1 O2E 120.67(12) . . ?
O1A Er1 O2E 76.48(13) . . ?
O3A Er1 O2E 105.84(12) . . ?
O1E Er1 O2E 52.43(11) . . ?
O1F Er1 O2E 68.63(12) . . ?
O1C Er1 O2F 73.26(12) . . ?
O2A Er1 O2F 136.58(11) . . ?
O4A Er1 O2F 68.11(11) . . ?
O1A Er1 O2F 69.71(11) . . ?
O3A Er1 O2F 132.53(11) . . ?
O1E Er1 O2F 115.65(11) . . ?
O1F Er1 O2F 51.76(12) . . ?
O2E Er1 O2F 117.58(12) . . ?
O1C Er1 N1E 170.62(12) . . ?
O2A Er1 N1E 93.35(12) . . ?
O4A Er1 N1E 94.95(13) . . ?
O1A Er1 N1E 99.83(13) . . ?
O3A Er1 N1E 94.31(12) . . ?
O1E Er1 N1E 26.59(12) . . ?
O1F Er1 N1E 64.85(12) . . ?
O2E Er1 N1E 26.37(12) . . ?
O2F Er1 N1E 116.08(12) . . ?
O1C Er1 N1F 98.70(12) . . ?
O2A Er1 N1F 141.85(11) . . ?
O4A Er1 N1F 72.99(11) . . ?
O1A Er1 N1F 67.39(11) . . ?
O3A Er1 N1F 146.93(11) . . ?
O1E Er1 N1F 95.35(11) . . ?
O1F Er1 N1F 25.96(12) . . ?
O2E Er1 N1F 92.84(13) . . ?
O2F Er1 N1F 25.84(12) . . ?
N1E Er1 N1F 90.68(13) . . ?
O1C Er1 Zn1 60.08(8) . . ?
O2A Er1 Zn1 38.63(8) . . ?
O4A Er1 Zn1 106.27(8) . . ?
O1A Er1 Zn1 105.18(8) . . ?
O3A Er1 Zn1 37.82(7) . . ?
O1E Er1 Zn1 104.72(8) . . ?
O1F Er1 Zn1 173.43(9) . . ?
O2E Er1 Zn1 105.12(8) . . ?
O2F Er1 Zn1 133.30(8) . . ?
N1E Er1 Zn1 110.56(9) . . ?
N1F Er1 Zn1 158.63(9) . . ?
O2C Zn1 O3A 107.43(13) . . ?
O2C Zn1 N1A 111.09(14) . . ?
O3A Zn1 N1A 141.38(14) . . ?
O2C Zn1 O2A 101.29(13) . . ?
O3A Zn1 O2A 80.00(12) . . ?
N1A Zn1 O2A 89.87(14) . . ?
O2C Zn1 N2A 103.13(15) . . ?
O3A Zn1 N2A 90.04(13) . . ?
N1A Zn1 N2A 83.99(15) . . ?
O2A Zn1 N2A 155.42(14) . . ?
O2C Zn1 Er1 89.93(9) . . ?
O3A Zn1 Er1 44.27(8) . . ?
N1A Zn1 Er1 132.09(11) . . ?
O2A Zn1 Er1 42.86(8) . . ?
N2A Zn1 Er1 134.09(10) . . ?
C20A O4A Er1 135.0(3) . . ?
C15A O3A Zn1 126.4(3) . . ?
C15A O3A Er1 134.2(3) . . ?
Zn1 O3A Er1 97.90(12) . . ?
C3A O2A Zn1 123.4(3) . . ?
C3A O2A Er1 134.9(3) . . ?
Zn1 O2A Er1 98.51(12) . . ?
O3A C15A C14A 120.8(4) . . ?
O3A C15A C16A 122.4(4) . . ?
C14A C15A C16A 116.7(4) . . ?
O4A C20A C16A 127.3(4) . . ?
C18A C17A C16A 120.2(4) . . ?
C1A O1A Er1 134.6(3) . . ?
C17A C18A C19A 119.9(4) . . ?
C17A C18A Br2A 120.4(4) . . ?
C19A C18A Br2A 119.7(4) . . ?
O2A C3A C2A 122.9(4) . . ?
O2A C3A C4A 119.4(4) . . ?
C2A C3A C4A 117.6(4) . . ?
C3A C2A C7A 121.2(4) . . ?
C3A C2A C1A 123.8(4) . . ?
C7A C2A C1A 115.0(4) . . ?
O1A C1A C2A 126.8(4) . . ?
C19A C14A C15A 121.0(4) . . ?
C19A C14A C13A 118.6(4) . . ?
C15A C14A C13A 120.4(4) . . ?
N1A C8A C4A 112.4(4) . . ?
C14A C19A C18A 121.4(5) . . ?
C7A C6A C5A 120.7(4) . . ?
C7A C6A Br1A 120.2(4) . . ?
C5A C6A Br1A 119.1(4) . . ?
C6A C5A C4A 121.4(5) . . ?
N2A C13A C14A 112.4(4) . . ?
C17A C16A C15A 120.6(4) . . ?
C17A C16A C20A 115.6(4) . . ?
C15A C16A C20A 123.8(4) . . ?
C6A C7A C2A 119.2(4) . . ?
C5A C4A C3A 119.9(4) . . ?
C5A C4A C8A 119.5(4) . . ?
C3A C4A C8A 120.6(4) . . ?
C10A N1A C9A 109.3(4) . . ?
C10A N1A C8A 108.7(4) . . ?
C9A N1A C8A 110.6(4) . . ?
C10A N1A Zn1 107.2(3) . . ?
C9A N1A Zn1 109.5(3) . . ?
C8A N1A Zn1 111.5(3) . . ?
C12A N2A C11A 109.7(4) . . ?
C12A N2A C13A 111.4(4) . . ?
C11A N2A C13A 109.2(4) . . ?
C12A N2A Zn1 114.9(3) . . ?
C11A N2A Zn1 106.3(3) . . ?
C13A N2A Zn1 105.1(3) . . ?
N2A C11A C10A 109.9(4) . . ?
N1A C10A C11A 110.7(4) . . ?
C7C C8C C3C 120.4(5) . . ?
C7C C8C N1C 121.2(5) . . ?
C3C C8C N1C 118.4(5) . . ?
C14C C9C C10C 117.6(5) . . ?
C14C C9C N1C 119.7(5) . . ?
C10C C9C N1C 122.7(6) . . ?
C8C C7C C6C 120.2(5) . . ?
C4C C3C C8C 117.5(5) . . ?
C4C C3C C2C 121.1(5) . . ?
C8C C3C C2C 121.2(5) . . ?
C9C C14C C13C 122.3(6) . . ?
C9C C14C Cl2C 119.3(4) . . ?
C13C C14C Cl2C 118.4(5) . . ?
C5C C4C C3C 122.6(5) . . ?
C5C C6C C7C 119.8(6) . . ?
C11C C10C C9C 120.5(6) . . ?
C11C C10C Cl1C 120.0(5) . . ?
C9C C10C Cl1C 119.5(5) . . ?
C6C C5C C4C 119.5(5) . . ?
C12C C11C C10C 119.8(6) . . ?
C12C C13C C14C 119.0(7) . . ?
C13C C12C C11C 120.8(6) . . ?
N1E O2E Er1 94.4(3) . . ?
C1C O2C Zn1 116.9(3) . . ?
N1E O1E Er1 95.6(3) . . ?
C1C O1C Er1 148.0(3) . . ?
N1F O1F Er1 96.3(3) . . ?
N1F O2F Er1 95.1(3) . . ?
O3F N1F O2F 121.7(5) . . ?
O3F N1F O1F 121.7(4) . . ?
O2F N1F O1F 116.6(4) . . ?
O3F N1F Er1 175.8(3) . . ?
O2F N1F Er1 59.1(2) . . ?
O1F N1F Er1 57.7(2) . . ?
C8C N1C C9C 119.7(4) . . ?
O3E N1E O2E 122.9(5) . . ?
O3E N1E O1E 121.8(5) . . ?
O2E N1E O1E 115.2(4) . . ?
O3E N1E Er1 166.8(4) . . ?
O2E N1E Er1 59.2(2) . . ?
O1E N1E Er1 57.8(2) . . ?
O1C C1C O2C 124.2(5) . . ?
O1C C1C C2C 117.0(4) . . ?
O2C C1C C2C 118.9(4) . . ?
C3C C2C C1C 118.6(5) . . ?

_refine_diff_density_max         1.380
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.150

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1858758'
_audit_update_record             
;
2018-07-27 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
"[(9-anthracenecarboxylato-kO:kO')(N,N'-dimethyl-N,N'-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)bis(nitrato-kO:kO')dysprosium(III)zinc(II)] (acetonitrile)"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H29 Br2 Dy N4 O12 Zn, (C2 H3 N)'
_chemical_formula_sum            'C37 H32 Br2 Dy N5 O12 Zn'
_chemical_formula_weight         1126.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5528(6)
_cell_length_b                   16.2599(8)
_cell_length_c                   20.5009(7)
_cell_angle_alpha                105.887(4)
_cell_angle_beta                 97.495(3)
_cell_angle_gamma                104.095(4)
_cell_volume                     3815.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24556
_cell_measurement_theta_min      1.711
_cell_measurement_theta_max      28.443

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2204
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    4.738
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24556
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.711
_diffrn_reflns_theta_max         28.443
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24556
_reflns_number_gt                17128
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0727P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24556
_refine_ls_number_parameters     1052
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.06827(3) 0.84568(2) 0.74872(2) 0.01064(9) Uani 1 1 d . . . . .
Dy2 Dy 0.55781(3) 1.29776(2) 0.87801(2) 0.01292(9) Uani 1 1 d . . . . .
Br1A Br 1.12292(7) 1.23301(5) 1.08975(4) 0.01613(18) Uani 1 1 d . . . . .
Br1B Br 1.06304(7) 1.72544(5) 1.09592(4) 0.0214(2) Uani 1 1 d . . . . .
Br2B Br 0.48669(7) 0.89972(5) 0.53663(4) 0.01998(19) Uani 1 1 d . . . . .
Br2A Br 0.57561(7) 0.41451(5) 0.52092(5) 0.0238(2) Uani 1 1 d . . . . .
Zn1 Zn 0.81413(7) 0.87943(5) 0.75289(4) 0.00982(19) Uani 1 1 d . . . . .
Zn2 Zn 0.72505(7) 1.36244(6) 0.77429(4) 0.01094(19) Uani 1 1 d . . . . .
O1C O 1.0065(4) 0.9239(3) 0.6795(2) 0.0123(11) Uani 1 1 d . . . . .
O1B O 0.5922(5) 1.4202(4) 0.9765(3) 0.0227(14) Uani 1 1 d . . . . .
O1D O 0.5013(4) 1.3742(3) 0.8058(3) 0.0134(11) Uani 1 1 d . . . . .
O3B O 0.6293(4) 1.2419(3) 0.7794(3) 0.0113(11) Uani 1 1 d . . . . .
O2B O 0.7333(4) 1.3999(3) 0.8791(3) 0.0118(11) Uani 1 1 d . . . . .
O4A O 1.0401(5) 0.7267(3) 0.6447(3) 0.0187(13) Uani 1 1 d . . . . .
O3A O 0.8734(4) 0.7690(3) 0.7198(3) 0.0095(11) Uani 1 1 d . . . . .
O1F O 1.2492(4) 0.8115(3) 0.7515(3) 0.0166(12) Uani 1 1 d . . . . .
O1A O 1.2049(4) 0.9800(3) 0.8136(3) 0.0150(12) Uani 1 1 d . . . . .
O2A O 0.9715(4) 0.9302(3) 0.8181(3) 0.0108(11) Uani 1 1 d . . . . .
O2C O 0.8324(4) 0.9353(3) 0.6780(3) 0.0115(11) Uani 1 1 d . . . . .
O2D O 0.6048(5) 1.4009(3) 0.7289(3) 0.0168(12) Uani 1 1 d . . . . .
O4B O 0.4070(5) 1.1802(4) 0.8009(3) 0.0217(14) Uani 1 1 d . . . . .
O1E O 1.1293(4) 0.8341(3) 0.8626(3) 0.0167(12) Uani 1 1 d . . . . .
O2H O 0.3849(5) 1.3348(3) 0.9025(3) 0.0191(13) Uani 1 1 d . . . . .
O1G O 0.6840(5) 1.2762(4) 0.9681(3) 0.0293(15) Uani 1 1 d . . . . .
C9C C 0.9599(6) 1.0381(5) 0.6410(4) 0.0111(15) Uani 1 1 d . . . . .
C6A C 1.0754(6) 1.1378(5) 1.0045(4) 0.0124(16) Uani 1 1 d . U . . .
O2F O 1.2152(4) 0.8854(3) 0.6824(3) 0.0141(12) Uani 1 1 d . . . . .
O2E O 1.0539(5) 0.7095(3) 0.7783(3) 0.0206(13) Uani 1 1 d . . . . .
C6B C 0.9590(7) 1.6220(5) 1.0290(4) 0.0189(19) Uani 1 1 d . . . . .
N2A N 0.6487(5) 0.7955(4) 0.7329(3) 0.0132(14) Uani 1 1 d . . . . .
O3E O 1.1230(5) 0.7073(4) 0.8816(3) 0.0321(16) Uani 1 1 d . . . . .
O3F O 1.3751(5) 0.8557(4) 0.6963(3) 0.0279(14) Uani 1 1 d . . . . .
N1E N 1.1036(6) 0.7501(5) 0.8434(4) 0.0191(16) Uani 1 1 d . . . . .
C7A C 1.1544(7) 1.1156(5) 0.9692(4) 0.0131(17) Uani 1 1 d . . . . .
H7A H 1.230196 1.146099 0.987007 0.016 Uiso 1 1 calc R U . . .
O3H O 0.3112(6) 1.3096(4) 0.9881(3) 0.0324(15) Uani 1 1 d . . . . .
N1F N 1.2829(6) 0.8515(4) 0.7099(3) 0.0185(16) Uani 1 1 d . . . . .
C5A C 0.9627(7) 1.0939(5) 0.9782(4) 0.0126(17) Uani 1 1 d . . . . .
H5A H 0.909950 1.111149 1.002494 0.015 Uiso 1 1 calc R U . . .
C19B C 0.6365(7) 1.0639(5) 0.6286(4) 0.0139(17) Uani 1 1 d . . . . .
H19B H 0.686500 1.049694 0.600739 0.017 Uiso 1 1 calc R U . . .
C4A C 0.9273(7) 1.0242(5) 0.9158(4) 0.0128(17) Uani 1 1 d . . . . .
O1H O 0.4407(5) 1.2496(4) 0.9548(3) 0.0194(13) Uani 1 1 d . . . . .
O2G O 0.5848(6) 1.1562(4) 0.8854(3) 0.0291(15) Uani 1 1 d . . . . .
N1B N 0.8655(5) 1.4706(4) 0.7853(3) 0.0112(14) Uani 1 1 d . . . . .
N2B N 0.7893(5) 1.2928(4) 0.6919(3) 0.0130(14) Uani 1 1 d . . . . .
C19A C 0.6301(7) 0.5736(5) 0.6361(4) 0.0157(18) Uani 1 1 d . . . . .
H19A H 0.555008 0.553755 0.638124 0.019 Uiso 1 1 calc R U . . .
C7B C 0.8584(7) 1.5850(5) 1.0425(4) 0.0177(19) Uani 1 1 d . . . . .
H7B H 0.840620 1.609484 1.084789 0.021 Uiso 1 1 calc R U . . .
C13A C 0.6486(7) 0.7058(5) 0.7373(4) 0.0139(17) Uani 1 1 d . . . . .
H132 H 0.571921 0.671284 0.733494 0.017 Uiso 1 1 calc R U . . .
H131 H 0.691296 0.712940 0.782509 0.017 Uiso 1 1 calc R U . . .
C3I C 1.2279(8) 0.7154(7) 0.5531(5) 0.047(3) Uani 1 1 d . . . . .
H31I H 1.234712 0.694517 0.592444 0.070 Uiso 1 1 calc R U . . .
H33I H 1.216445 0.773456 0.566805 0.070 Uiso 1 1 calc R U . . .
H32I H 1.295438 0.719278 0.535295 0.070 Uiso 1 1 calc R U . . .
C2A C 1.1194(6) 1.0457(5) 0.9052(4) 0.0116(16) Uani 1 1 d . U . . .
C3A C 1.0056(6) 0.9971(5) 0.8779(4) 0.0106(16) Uani 1 1 d . U . . .
C2B C 0.7815(7) 1.5095(5) 0.9922(4) 0.0159(18) Uani 1 1 d . . . . .
N1A N 0.7570(5) 0.9746(4) 0.8191(3) 0.0115(14) Uani 1 1 d . . . . .
C4B C 0.9104(7) 1.5138(5) 0.9151(4) 0.0119(16) Uani 1 1 d . . . . .
C1A C 1.2105(6) 1.0346(5) 0.8702(4) 0.0143(17) Uani 1 1 d . . . . .
H1A H 1.281493 1.073174 0.893089 0.017 Uiso 1 1 calc R U . . .
N1H N 0.3776(6) 1.2983(4) 0.9498(4) 0.0214(16) Uani 1 1 d . . . . .
C14B C 0.6714(7) 1.1431(5) 0.6838(4) 0.0126(17) Uani 1 1 d . . . . .
O3G O 0.6905(6) 1.1444(5) 0.9729(4) 0.043(2) Uani 1 1 d . . . . .
C18A C 0.6715(7) 0.5217(5) 0.5873(4) 0.0147(17) Uani 1 1 d . U . . .
C5B C 0.9848(7) 1.5884(5) 0.9663(4) 0.0148(17) Uani 1 1 d . . . . .
H5B H 1.053280 1.615796 0.957632 0.018 Uiso 1 1 calc R U . . .
C17B C 0.4549(7) 1.0255(5) 0.6542(4) 0.0153(17) Uani 1 1 d . . . . .
H17B H 0.383289 0.985881 0.644487 0.018 Uiso 1 1 calc R U . . .
C8C C 1.0817(6) 1.1293(5) 0.7559(4) 0.0148(16) Uani 1 1 d . U . . .
H8C H 1.058934 1.081912 0.773023 0.018 Uiso 1 1 calc R U . . .
C11C C 0.9130(6) 1.0317(5) 0.5734(4) 0.0124(16) Uani 1 1 d . . . . .
C13B C 0.7880(6) 1.2039(5) 0.6983(4) 0.0123(17) Uani 1 1 d . . . . .
H133 H 0.825859 1.211639 0.744909 0.015 Uiso 1 1 calc R U . . .
H134 H 0.829153 1.176554 0.666140 0.015 Uiso 1 1 calc R U . . .
C15A C 0.8106(6) 0.6885(5) 0.6786(4) 0.0114(16) Uani 1 1 d . . . . .
C15B C 0.5957(7) 1.1657(5) 0.7262(4) 0.0145(17) Uani 1 1 d . . . . .
C14A C 0.6969(6) 0.6551(5) 0.6827(4) 0.0103(16) Uani 1 1 d . U . . .
C16A C 0.8516(7) 0.6327(5) 0.6298(4) 0.0131(17) Uani 1 1 d . . . . .
C3B C 0.8063(7) 1.4715(5) 0.9272(4) 0.0142(17) Uani 1 1 d . . . . .
C11D C 0.3285(7) 1.5459(6) 0.7313(5) 0.023(2) Uani 1 1 d . . . . .
C91C C 0.9307(7) 0.9590(5) 0.6672(4) 0.0121(16) Uani 1 1 d . U . . .
C8B C 0.9463(6) 1.4799(5) 0.8482(4) 0.0140(17) Uani 1 1 d . . . . .
H82B H 1.017981 1.520483 0.849445 0.017 Uiso 1 1 calc R U . . .
H81B H 0.957639 1.422076 0.844816 0.017 Uiso 1 1 calc R U . . .
C12B C 0.7254(7) 1.2830(5) 0.6238(4) 0.0150(17) Uani 1 1 d . . . . .
H124 H 0.731899 1.341051 0.619028 0.022 Uiso 1 1 calc R U . . .
H126 H 0.647743 1.252530 0.619505 0.022 Uiso 1 1 calc R U . . .
H125 H 0.754551 1.249004 0.588107 0.022 Uiso 1 1 calc R U . . .
C11B C 0.9063(6) 1.3485(5) 0.7024(4) 0.0152(17) Uani 1 1 d . . . . .
H114 H 0.932966 1.332682 0.659681 0.018 Uiso 1 1 calc R U . . .
H113 H 0.954127 1.336943 0.737898 0.018 Uiso 1 1 calc R U . . .
C1B C 0.6745(7) 1.4825(5) 1.0116(4) 0.0214(19) Uani 1 1 d . . . . .
H1B H 0.667506 1.515613 1.054837 0.026 Uiso 1 1 calc R U . . .
C9A C 0.7905(6) 1.0639(5) 0.8105(4) 0.0150(18) Uani 1 1 d . . . . .
H91A H 0.763226 1.059233 0.763249 0.023 Uiso 1 1 calc R U . . .
H92A H 0.870908 1.087205 0.821920 0.023 Uiso 1 1 calc R U . . .
H93A H 0.758974 1.103357 0.840731 0.023 Uiso 1 1 calc R U . . .
C9B C 0.8343(7) 1.5535(5) 0.7914(4) 0.0194(18) Uani 1 1 d . . . . .
H91B H 0.899276 1.600682 0.793662 0.029 Uiso 1 1 calc R U . . .
H92B H 0.805614 1.569655 0.832760 0.029 Uiso 1 1 calc R U . . .
H93B H 0.777563 1.544340 0.751694 0.029 Uiso 1 1 calc R U . . .
C18B C 0.5307(7) 1.0065(5) 0.6140(4) 0.0151(17) Uani 1 1 d . U . . .
C12C C 0.9495(7) 1.1078(5) 0.5494(4) 0.0151(17) Uani 1 1 d . . . . .
C12D C 0.4118(7) 1.5131(5) 0.7625(4) 0.0171(18) Uani 1 1 d . . . . .
C10A C 0.6322(6) 0.9393(5) 0.8030(4) 0.0142(17) Uani 1 1 d . . . . .
H102 H 0.601512 0.953303 0.762849 0.017 Uiso 1 1 calc R U . . .
H101 H 0.603056 0.967594 0.841949 0.017 Uiso 1 1 calc R U . . .
C16B C 0.4868(7) 1.1058(5) 0.7103(4) 0.0151(17) Uani 1 1 d . . . . .
C20B C 0.3991(7) 1.1188(5) 0.7493(4) 0.0184(19) Uani 1 1 d . . . . .
H20B H 0.329767 1.075293 0.732692 0.022 Uiso 1 1 calc R U . . .
C11A C 0.5965(6) 0.8395(5) 0.7885(4) 0.0151(17) Uani 1 1 d . . . . .
H111 H 0.618978 0.825873 0.830470 0.018 Uiso 1 1 calc R U . . .
H112 H 0.515276 0.816518 0.774128 0.018 Uiso 1 1 calc R U . . .
C14C C 1.0378(6) 1.1183(5) 0.6864(4) 0.0133(17) Uani 1 1 d . . . . .
C10B C 0.9133(7) 1.4462(5) 0.7240(4) 0.0151(17) Uani 1 1 d . . . . .
H104 H 0.991311 1.481757 0.734185 0.018 Uiso 1 1 calc R U . . .
H103 H 0.872959 1.459111 0.686184 0.018 Uiso 1 1 calc R U . . .
C17A C 0.7824(7) 0.5498(5) 0.5847(4) 0.0163(18) Uani 1 1 d . . . . .
H17A H 0.811970 0.513734 0.552995 0.020 Uiso 1 1 calc R U . . .
C13D C 0.3764(7) 1.3915(5) 0.6535(4) 0.0163(18) Uani 1 1 d . . . . .
C4C C 0.9063(7) 1.0985(5) 0.4794(4) 0.0202(19) Uani 1 1 d . . . . .
H4C H 0.928614 1.146805 0.463200 0.024 Uiso 1 1 calc R U . . .
C8D C 0.4703(7) 1.5624(5) 0.8326(4) 0.023(2) Uani 1 1 d . . . . .
H8D H 0.525576 1.543370 0.853650 0.027 Uiso 1 1 calc R U . . .
C13C C 1.0710(7) 1.1935(5) 0.6615(4) 0.0164(17) Uani 1 1 d . . . . .
C4D C 0.2340(7) 1.3777(6) 0.5537(4) 0.025(2) Uani 1 1 d . . . . .
H4D H 0.179641 1.398482 0.533610 0.029 Uiso 1 1 calc R U . . .
C9D C 0.4343(7) 1.4377(5) 0.7228(4) 0.0160(18) Uani 1 1 d . . . . .
C12A C 0.5863(6) 0.7871(5) 0.6637(4) 0.0134(17) Uani 1 1 d . . . . .
H121 H 0.508954 0.754268 0.657510 0.020 Uiso 1 1 calc R U . . .
H122 H 0.618590 0.755951 0.628344 0.020 Uiso 1 1 calc R U . . .
H123 H 0.590910 0.845563 0.660400 0.020 Uiso 1 1 calc R U . . .
C1C C 0.8345(7) 0.9527(5) 0.5258(4) 0.0165(17) Uani 1 1 d . . . . .
H1C H 0.808764 0.903453 0.540365 0.020 Uiso 1 1 calc R U . . .
N1G N 0.6541(6) 1.1910(5) 0.9430(4) 0.0258(18) Uani 1 1 d . . . . .
C91D C 0.5204(7) 1.4014(5) 0.7555(4) 0.0175(19) Uani 1 1 d . . . . .
C5C C 1.1481(7) 1.2728(5) 0.7073(4) 0.0198(19) Uani 1 1 d . . . . .
H5C H 1.170419 1.321682 0.691813 0.024 Uiso 1 1 calc R U . . .
C8A C 0.8021(6) 0.9788(5) 0.8916(4) 0.0129(17) Uani 1 1 d . . . . .
H81A H 0.786259 0.918453 0.894151 0.016 Uiso 1 1 calc R U . . .
H82A H 0.763208 1.010772 0.922755 0.016 Uiso 1 1 calc R U . . .
C10C C 1.0266(7) 1.1855(5) 0.5945(4) 0.0186(19) Uani 1 1 d . . . . .
H10C H 1.049030 1.234172 0.578781 0.022 Uiso 1 1 calc R U . . .
C3C C 0.8336(7) 1.0210(5) 0.4355(4) 0.0180(18) Uani 1 1 d . . . . .
H3C H 0.807887 1.016129 0.389560 0.022 Uiso 1 1 calc R U . . .
C14D C 0.2927(7) 1.4239(5) 0.6225(4) 0.0189(18) Uani 1 1 d . . . . .
C7C C 1.1564(7) 1.2071(5) 0.7991(4) 0.0187(18) Uani 1 1 d . . . . .
H7C H 1.184614 1.212270 0.844736 0.022 Uiso 1 1 calc R U . . .
N1I N 1.0566(8) 0.6023(6) 0.4582(4) 0.040(2) Uani 1 1 d . . . . .
C3D C 0.2557(7) 1.3031(6) 0.5163(5) 0.028(2) Uani 1 1 d . . . . .
H3D H 0.216550 1.273701 0.470712 0.033 Uiso 1 1 calc R U . . .
N1J N 0.5828(7) 0.8920(6) 0.9622(4) 0.039(2) Uani 1 1 d . . . . .
C1D C 0.3947(7) 1.3121(5) 0.6126(4) 0.0193(18) Uani 1 1 d . . . . .
H1D H 0.446814 1.288739 0.631861 0.023 Uiso 1 1 calc R U . . .
C6C C 1.1908(7) 1.2799(5) 0.7738(5) 0.0222(19) Uani 1 1 d . . . . .
H6C H 1.242864 1.332803 0.802782 0.027 Uiso 1 1 calc R U . . .
C10D C 0.2714(7) 1.4999(5) 0.6628(5) 0.024(2) Uani 1 1 d . . . . .
H10D H 0.216786 1.520866 0.643244 0.029 Uiso 1 1 calc R U . . .
C2D C 0.3368(7) 1.2695(5) 0.5455(4) 0.0211(19) Uani 1 1 d . . . . .
H2D H 0.351006 1.218463 0.519169 0.025 Uiso 1 1 calc R U . . .
C2J C 0.5058(9) 0.9080(6) 0.9382(5) 0.032(2) Uani 1 1 d . . . . .
C7D C 0.4460(8) 1.6371(6) 0.8689(5) 0.031(2) Uani 1 1 d . . . . .
H7D H 0.486174 1.669092 0.913941 0.037 Uiso 1 1 calc R U . . .
C20A C 0.9649(7) 0.6556(5) 0.6180(4) 0.0183(19) Uani 1 1 d . . . . .
H20A H 0.983075 0.610874 0.586162 0.022 Uiso 1 1 calc R U . . .
C2C C 0.7968(7) 0.9478(5) 0.4597(4) 0.0214(19) Uani 1 1 d . . . . .
H2C H 0.745632 0.895202 0.429536 0.026 Uiso 1 1 calc R U . . .
C6D C 0.3605(9) 1.6661(6) 0.8387(5) 0.037(3) Uani 1 1 d . . . . .
H6D H 0.343340 1.715839 0.864824 0.044 Uiso 1 1 calc R U . . .
C5D C 0.3031(8) 1.6231(6) 0.7729(5) 0.032(2) Uani 1 1 d . . . . .
H5D H 0.246885 1.643235 0.754070 0.038 Uiso 1 1 calc R U . . .
C2I C 1.1322(9) 0.6530(6) 0.4991(5) 0.031(2) Uani 1 1 d . . . . .
C3J C 0.4069(8) 0.9252(7) 0.9059(5) 0.042(3) Uani 1 1 d . . . . .
H31J H 0.376484 0.881853 0.860606 0.063 Uiso 1 1 calc R U . . .
H32J H 0.427445 0.984101 0.901703 0.063 Uiso 1 1 calc R U . . .
H33J H 0.351579 0.920935 0.933931 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1C 2.327(5) . ?
Dy1 O1A 2.339(5) . ?
Dy1 O2A 2.362(5) . ?
Dy1 O3A 2.370(5) . ?
Dy1 O4A 2.372(5) . ?
Dy1 O2E 2.423(5) . ?
Dy1 O1E 2.433(5) . ?
Dy1 O1F 2.464(5) . ?
Dy1 O2F 2.495(5) . ?
Dy1 N1E 2.853(7) . ?
Dy1 N1F 2.895(7) . ?
Dy1 Zn1 3.3740(10) . ?
Dy2 O1B 2.320(5) . ?
Dy2 O1D 2.325(5) . ?
Dy2 O4B 2.354(5) . ?
Dy2 O3B 2.362(5) . ?
Dy2 O2B 2.408(5) . ?
Dy2 O1G 2.431(6) . ?
Dy2 O1H 2.444(6) . ?
Dy2 O2G 2.449(6) . ?
Dy2 O2H 2.467(6) . ?
Dy2 N1G 2.848(7) . ?
Dy2 N1H 2.855(7) . ?
Dy2 Zn2 3.3688(10) . ?
Br1A C6A 1.899(7) . ?
Br1B C6B 1.902(8) . ?
Br2B C18B 1.906(7) . ?
Br2A C18A 1.895(8) . ?
Zn1 O2C 1.997(5) . ?
Zn1 O2A 2.070(5) . ?
Zn1 O3A 2.086(5) . ?
Zn1 N1A 2.096(6) . ?
Zn1 N2A 2.106(6) . ?
Zn2 O2D 1.986(5) . ?
Zn2 O2B 2.047(5) . ?
Zn2 O3B 2.072(5) . ?
Zn2 N1B 2.103(6) . ?
Zn2 N2B 2.131(6) . ?
O1C C91C 1.254(9) . ?
O1B C1B 1.228(9) . ?
O1D C91D 1.255(10) . ?
O3B C15B 1.338(9) . ?
O2B C3B 1.336(8) . ?
O4A C20A 1.231(9) . ?
O3A C15A 1.329(9) . ?
O1F N1F 1.264(8) . ?
O1A C1A 1.236(9) . ?
O2A C3A 1.333(8) . ?
O2C C91C 1.267(9) . ?
O2D C91D 1.255(10) . ?
O4B C20B 1.213(9) . ?
O1E N1E 1.258(8) . ?
O2H N1H 1.270(8) . ?
O1G N1G 1.276(9) . ?
C9C C11C 1.398(10) . ?
C9C C14C 1.415(10) . ?
C9C C91C 1.510(10) . ?
C6A C7A 1.361(11) . ?
C6A C5A 1.378(10) . ?
O2F N1F 1.273(8) . ?
O2E N1E 1.306(8) . ?
C6B C7B 1.358(12) . ?
C6B C5B 1.366(11) . ?
N2A C12A 1.483(9) . ?
N2A C13A 1.484(9) . ?
N2A C11A 1.489(9) . ?
O3E N1E 1.220(8) . ?
O3F N1F 1.214(9) . ?
C7A C2A 1.414(10) . ?
O3H N1H 1.231(9) . ?
C5A C4A 1.390(10) . ?
C19B C18B 1.366(11) . ?
C19B C14B 1.389(10) . ?
C4A C3A 1.410(11) . ?
C4A C8A 1.514(11) . ?
O1H N1H 1.262(8) . ?
O2G N1G 1.264(9) . ?
N1B C10B 1.462(9) . ?
N1B C9B 1.471(9) . ?
N1B C8B 1.481(9) . ?
N2B C12B 1.463(9) . ?
N2B C11B 1.478(9) . ?
N2B C13B 1.483(9) . ?
C19A C18A 1.367(11) . ?
C19A C14A 1.388(10) . ?
C7B C2B 1.405(10) . ?
C13A C14A 1.490(10) . ?
C3I C2I 1.463(13) . ?
C2A C3A 1.406(10) . ?
C2A C1A 1.448(11) . ?
C2B C3B 1.416(11) . ?
C2B C1B 1.451(12) . ?
N1A C9A 1.477(9) . ?
N1A C10A 1.489(9) . ?
N1A C8A 1.496(9) . ?
C4B C5B 1.393(10) . ?
C4B C3B 1.407(11) . ?
C4B C8B 1.502(10) . ?
C14B C15B 1.415(11) . ?
C14B C13B 1.493(10) . ?
O3G N1G 1.229(9) . ?
C18A C17A 1.368(11) . ?
C17B C18B 1.373(11) . ?
C17B C16B 1.410(10) . ?
C8C C7C 1.362(10) . ?
C8C C14C 1.405(10) . ?
C11C C1C 1.421(10) . ?
C11C C12C 1.450(10) . ?
C15A C16A 1.398(10) . ?
C15A C14A 1.420(10) . ?
C15B C16B 1.408(11) . ?
C16A C17A 1.402(10) . ?
C16A C20A 1.450(11) . ?
C11D C10D 1.395(12) . ?
C11D C12D 1.440(11) . ?
C11D C5D 1.443(12) . ?
C11B C10B 1.505(10) . ?
C12C C10C 1.385(11) . ?
C12C C4C 1.419(11) . ?
C12D C9D 1.387(11) . ?
C12D C8D 1.432(11) . ?
C10A C11A 1.506(10) . ?
C16B C20B 1.467(11) . ?
C14C C13C 1.441(10) . ?
C13D C9D 1.412(10) . ?
C13D C1D 1.423(11) . ?
C13D C14D 1.435(11) . ?
C4C C3C 1.354(11) . ?
C8D C7D 1.366(11) . ?
C13C C10C 1.371(11) . ?
C13C C5C 1.405(11) . ?
C4D C3D 1.357(12) . ?
C4D C14D 1.406(11) . ?
C9D C91D 1.518(11) . ?
C1C C2C 1.349(10) . ?
C5C C6C 1.362(11) . ?
C3C C2C 1.412(11) . ?
C14D C10D 1.393(11) . ?
C7C C6C 1.414(11) . ?
N1I C2I 1.148(12) . ?
C3D C2D 1.407(12) . ?
N1J C2J 1.145(12) . ?
C1D C2D 1.369(11) . ?
C2J C3J 1.454(13) . ?
C7D C6D 1.411(13) . ?
C6D C5D 1.347(13) . ?

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
O1C Dy1 O1A 87.08(18) . . ?
O1C Dy1 O2A 76.73(17) . . ?
O1A Dy1 O2A 75.07(18) . . ?
O1C Dy1 O3A 80.74(17) . . ?
O1A Dy1 O3A 144.60(17) . . ?
O2A Dy1 O3A 69.83(17) . . ?
O1C Dy1 O4A 86.96(18) . . ?
O1A Dy1 O4A 138.47(19) . . ?
O2A Dy1 O4A 142.32(18) . . ?
O3A Dy1 O4A 74.19(17) . . ?
O1C Dy1 O2E 151.21(18) . . ?
O1A Dy1 O2E 121.71(18) . . ?
O2A Dy1 O2E 108.23(18) . . ?
O3A Dy1 O2E 74.93(18) . . ?
O4A Dy1 O2E 71.88(19) . . ?
O1C Dy1 O1E 150.55(17) . . ?
O1A Dy1 O1E 72.66(18) . . ?
O2A Dy1 O1E 77.51(17) . . ?
O3A Dy1 O1E 103.40(18) . . ?
O4A Dy1 O1E 122.38(19) . . ?
O2E Dy1 O1E 53.09(17) . . ?
O1C Dy1 O1F 123.57(18) . . ?
O1A Dy1 O1F 74.47(18) . . ?
O2A Dy1 O1F 141.93(17) . . ?
O3A Dy1 O1F 139.10(17) . . ?
O4A Dy1 O1F 74.98(18) . . ?
O2E Dy1 O1F 70.35(18) . . ?
O1E Dy1 O1F 72.01(18) . . ?
O1C Dy1 O2F 71.92(17) . . ?
O1A Dy1 O2F 69.14(17) . . ?
O2A Dy1 O2F 132.88(17) . . ?
O3A Dy1 O2F 135.44(17) . . ?
O4A Dy1 O2F 69.94(18) . . ?
O2E Dy1 O2F 116.27(18) . . ?
O1E Dy1 O2F 117.78(17) . . ?
O1F Dy1 O2F 51.65(17) . . ?
O1C Dy1 N1E 168.53(18) . . ?
O1A Dy1 N1E 96.42(19) . . ?
O2A Dy1 N1E 93.57(18) . . ?
O3A Dy1 N1E 90.24(18) . . ?
O4A Dy1 N1E 97.4(2) . . ?
O2E Dy1 N1E 27.12(18) . . ?
O1E Dy1 N1E 26.00(17) . . ?
O1F Dy1 N1E 67.88(18) . . ?
O2F Dy1 N1E 119.53(18) . . ?
O1C Dy1 N1F 97.88(18) . . ?
O1A Dy1 N1F 68.79(18) . . ?
O2A Dy1 N1F 143.71(18) . . ?
O3A Dy1 N1F 145.61(17) . . ?
O4A Dy1 N1F 71.42(18) . . ?
O2E Dy1 N1F 93.69(19) . . ?
O1E Dy1 N1F 94.46(19) . . ?
O1F Dy1 N1F 25.71(17) . . ?
O2F Dy1 N1F 25.97(17) . . ?
N1E Dy1 N1F 93.56(19) . . ?
O1C Dy1 Zn1 61.52(13) . . ?
O1A Dy1 Zn1 107.78(13) . . ?
O2A Dy1 Zn1 37.32(12) . . ?
O3A Dy1 Zn1 37.73(11) . . ?
O4A Dy1 Zn1 105.15(14) . . ?
O2E Dy1 Zn1 104.66(14) . . ?
O1E Dy1 Zn1 103.97(13) . . ?
O1F Dy1 Zn1 174.80(12) . . ?
O2F Dy1 Zn1 133.43(12) . . ?
N1E Dy1 Zn1 107.04(13) . . ?
N1F Dy1 Zn1 159.40(13) . . ?
O1B Dy2 O1D 92.32(19) . . ?
O1B Dy2 O4B 140.1(2) . . ?
O1D Dy2 O4B 81.59(19) . . ?
O1B Dy2 O3B 142.73(19) . . ?
O1D Dy2 O3B 78.39(18) . . ?
O4B Dy2 O3B 74.73(19) . . ?
O1B Dy2 O2B 73.93(19) . . ?
O1D Dy2 O2B 77.78(18) . . ?
O4B Dy2 O2B 140.92(18) . . ?
O3B Dy2 O2B 68.84(17) . . ?
O1B Dy2 O1G 73.0(2) . . ?
O1D Dy2 O1G 155.2(2) . . ?
O4B Dy2 O1G 122.5(2) . . ?
O3B Dy2 O1G 101.03(19) . . ?
O2B Dy2 O1G 79.0(2) . . ?
O1B Dy2 O1H 73.03(19) . . ?
O1D Dy2 O1H 121.22(19) . . ?
O4B Dy2 O1H 76.74(19) . . ?
O3B Dy2 O1H 142.14(17) . . ?
O2B Dy2 O1H 142.23(18) . . ?
O1G Dy2 O1H 74.3(2) . . ?
O1B Dy2 O2G 121.4(2) . . ?
O1D Dy2 O2G 146.24(19) . . ?
O4B Dy2 O2G 71.7(2) . . ?
O3B Dy2 O2G 74.97(18) . . ?
O2B Dy2 O2G 110.6(2) . . ?
O1G Dy2 O2G 52.7(2) . . ?
O1H Dy2 O2G 72.79(19) . . ?
O1B Dy2 O2H 67.34(19) . . ?
O1D Dy2 O2H 69.52(18) . . ?
O4B Dy2 O2H 73.68(19) . . ?
O3B Dy2 O2H 137.50(18) . . ?
O2B Dy2 O2H 127.13(17) . . ?
O1G Dy2 O2H 119.79(19) . . ?
O1H Dy2 O2H 52.11(18) . . ?
O2G Dy2 O2H 119.8(2) . . ?
O1B Dy2 N1G 97.0(2) . . ?
O1D Dy2 N1G 167.00(19) . . ?
O4B Dy2 N1G 96.8(2) . . ?
O3B Dy2 N1G 88.72(19) . . ?
O2B Dy2 N1G 96.1(2) . . ?
O1G Dy2 N1G 26.5(2) . . ?
O1H Dy2 N1G 70.46(19) . . ?
O2G Dy2 N1G 26.2(2) . . ?
O2H Dy2 N1G 122.54(19) . . ?
O1B Dy2 N1H 64.85(19) . . ?
O1D Dy2 N1H 95.9(2) . . ?
O4B Dy2 N1H 76.5(2) . . ?
O3B Dy2 N1H 151.23(19) . . ?
O2B Dy2 N1H 138.04(18) . . ?
O1G Dy2 N1H 95.7(2) . . ?
O1H Dy2 N1H 26.10(18) . . ?
O2G Dy2 N1H 97.6(2) . . ?
O2H Dy2 N1H 26.33(18) . . ?
N1G Dy2 N1H 96.3(2) . . ?
O1B Dy2 Zn2 106.96(15) . . ?
O1D Dy2 Zn2 60.36(13) . . ?
O4B Dy2 Zn2 103.96(14) . . ?
O3B Dy2 Zn2 37.46(12) . . ?
O2B Dy2 Zn2 37.00(12) . . ?
O1G Dy2 Zn2 104.14(15) . . ?
O1H Dy2 Zn2 178.41(13) . . ?
O2G Dy2 Zn2 106.02(15) . . ?
O2H Dy2 Zn2 129.43(13) . . ?
N1G Dy2 Zn2 107.99(15) . . ?
N1H Dy2 Zn2 155.36(15) . . ?
O2C Zn1 O2A 103.5(2) . . ?
O2C Zn1 O3A 102.5(2) . . ?
O2A Zn1 O3A 81.3(2) . . ?
O2C Zn1 N1A 98.8(2) . . ?
O2A Zn1 N1A 90.3(2) . . ?
O3A Zn1 N1A 158.4(2) . . ?
O2C Zn1 N2A 109.9(2) . . ?
O2A Zn1 N2A 146.7(2) . . ?
O3A Zn1 N2A 91.0(2) . . ?
N1A Zn1 N2A 85.1(2) . . ?
O2C Zn1 Dy1 88.97(15) . . ?
O2A Zn1 Dy1 43.76(14) . . ?
O3A Zn1 Dy1 44.05(14) . . ?
N1A Zn1 Dy1 133.65(17) . . ?
N2A Zn1 Dy1 134.78(17) . . ?
O2D Zn2 O2B 109.3(2) . . ?
O2D Zn2 O3B 99.6(2) . . ?
O2B Zn2 O3B 81.8(2) . . ?
O2D Zn2 N1B 100.0(2) . . ?
O2B Zn2 N1B 91.8(2) . . ?
O3B Zn2 N1B 160.4(2) . . ?
O2D Zn2 N2B 105.4(2) . . ?
O2B Zn2 N2B 145.2(2) . . ?
O3B Zn2 N2B 90.3(2) . . ?
N1B Zn2 N2B 84.4(2) . . ?
O2D Zn2 Dy2 90.03(17) . . ?
O2B Zn2 Dy2 45.07(14) . . ?
O3B Zn2 Dy2 43.89(14) . . ?
N1B Zn2 Dy2 136.13(17) . . ?
N2B Zn2 Dy2 133.94(17) . . ?
C91C O1C Dy1 142.9(5) . . ?
C1B O1B Dy2 135.8(6) . . ?
C91D O1D Dy2 145.0(5) . . ?
C15B O3B Zn2 123.8(5) . . ?
C15B O3B Dy2 133.8(5) . . ?
Zn2 O3B Dy2 98.65(19) . . ?
C3B O2B Zn2 126.8(5) . . ?
C3B O2B Dy2 134.1(5) . . ?
Zn2 O2B Dy2 97.93(19) . . ?
C20A O4A Dy1 131.7(5) . . ?
C15A O3A Zn1 124.8(5) . . ?
C15A O3A Dy1 134.6(5) . . ?
Zn1 O3A Dy1 98.21(19) . . ?
N1F O1F Dy1 96.6(4) . . ?
C1A O1A Dy1 131.3(5) . . ?
C3A O2A Zn1 128.2(5) . . ?
C3A O2A Dy1 132.6(5) . . ?
Zn1 O2A Dy1 98.92(19) . . ?
C91C O2C Zn1 116.9(5) . . ?
C91D O2D Zn2 117.5(5) . . ?
C20B O4B Dy2 134.3(6) . . ?
N1E O1E Dy1 96.0(4) . . ?
N1H O2H Dy2 94.1(5) . . ?
N1G O1G Dy2 95.3(5) . . ?
C11C C9C C14C 121.1(7) . . ?
C11C C9C C91C 121.0(6) . . ?
C14C C9C C91C 117.9(6) . . ?
C7A C6A C5A 121.0(7) . . ?
C7A C6A Br1A 118.7(6) . . ?
C5A C6A Br1A 120.2(6) . . ?
N1F O2F Dy1 94.8(4) . . ?
N1E O2E Dy1 95.1(4) . . ?
C7B C6B C5B 120.8(7) . . ?
C7B C6B Br1B 120.1(6) . . ?
C5B C6B Br1B 119.0(7) . . ?
C12A N2A C13A 110.2(6) . . ?
C12A N2A C11A 110.4(6) . . ?
C13A N2A C11A 109.2(6) . . ?
C12A N2A Zn1 110.5(5) . . ?
C13A N2A Zn1 110.8(5) . . ?
C11A N2A Zn1 105.6(4) . . ?
O3E N1E O1E 123.7(7) . . ?
O3E N1E O2E 120.7(7) . . ?
O1E N1E O2E 115.7(6) . . ?
O3E N1E Dy1 176.2(5) . . ?
O1E N1E Dy1 58.0(4) . . ?
O2E N1E Dy1 57.8(4) . . ?
C6A C7A C2A 119.0(7) . . ?
O3F N1F O1F 121.0(7) . . ?
O3F N1F O2F 122.2(7) . . ?
O1F N1F O2F 116.8(7) . . ?
O3F N1F Dy1 177.4(6) . . ?
O1F N1F Dy1 57.7(4) . . ?
O2F N1F Dy1 59.2(4) . . ?
C6A C5A C4A 120.6(7) . . ?
C18B C19B C14B 121.7(8) . . ?
C5A C4A C3A 120.8(7) . . ?
C5A C4A C8A 117.0(7) . . ?
C3A C4A C8A 122.2(7) . . ?
N1H O1H Dy2 95.5(5) . . ?
N1G O2G Dy2 94.8(5) . . ?
C10B N1B C9B 110.7(6) . . ?
C10B N1B C8B 109.9(6) . . ?
C9B N1B C8B 111.1(6) . . ?
C10B N1B Zn2 106.8(4) . . ?
C9B N1B Zn2 111.6(5) . . ?
C8B N1B Zn2 106.6(4) . . ?
C12B N2B C11B 110.1(6) . . ?
C12B N2B C13B 110.5(6) . . ?
C11B N2B C13B 110.1(6) . . ?
C12B N2B Zn2 112.0(5) . . ?
C11B N2B Zn2 104.9(4) . . ?
C13B N2B Zn2 109.1(5) . . ?
C18A C19A C14A 122.0(8) . . ?
C6B C7B C2B 119.5(8) . . ?
N2A C13A C14A 113.5(6) . . ?
C3A C2A C7A 121.7(7) . . ?
C3A C2A C1A 124.9(7) . . ?
C7A C2A C1A 113.3(7) . . ?
O2A C3A C2A 122.4(7) . . ?
O2A C3A C4A 120.7(7) . . ?
C2A C3A C4A 116.8(7) . . ?
C7B C2B C3B 121.3(8) . . ?
C7B C2B C1B 113.1(7) . . ?
C3B C2B C1B 125.4(7) . . ?
C9A N1A C10A 109.5(6) . . ?
C9A N1A C8A 110.9(6) . . ?
C10A N1A C8A 109.5(6) . . ?
C9A N1A Zn1 113.7(5) . . ?
C10A N1A Zn1 106.3(4) . . ?
C8A N1A Zn1 106.7(4) . . ?
C5B C4B C3B 120.3(7) . . ?
C5B C4B C8B 117.8(7) . . ?
C3B C4B C8B 121.9(7) . . ?
O1A C1A C2A 127.6(7) . . ?
O3H N1H O1H 122.1(7) . . ?
O3H N1H O2H 121.0(7) . . ?
O1H N1H O2H 116.8(7) . . ?
O3H N1H Dy2 170.4(6) . . ?
O1H N1H Dy2 58.4(4) . . ?
O2H N1H Dy2 59.5(4) . . ?
C19B C14B C15B 119.6(8) . . ?
C19B C14B C13B 120.2(7) . . ?
C15B C14B C13B 120.3(7) . . ?
C19A C18A C17A 119.3(7) . . ?
C19A C18A Br2A 120.7(6) . . ?
C17A C18A Br2A 119.9(6) . . ?
C6B C5B C4B 121.1(8) . . ?
C18B C17B C16B 119.4(7) . . ?
C7C C8C C14C 122.1(7) . . ?
C9C C11C C1C 123.3(7) . . ?
C9C C11C C12C 118.7(7) . . ?
C1C C11C C12C 118.0(7) . . ?
N2B C13B C14B 112.2(6) . . ?
O3A C15A C16A 122.6(7) . . ?
O3A C15A C14A 120.7(7) . . ?
C16A C15A C14A 116.7(7) . . ?
O3B C15B C16B 122.6(7) . . ?
O3B C15B C14B 119.6(7) . . ?
C16B C15B C14B 117.9(7) . . ?
C19A C14A C15A 120.0(7) . . ?
C19A C14A C13A 119.3(7) . . ?
C15A C14A C13A 120.7(7) . . ?
C15A C16A C17A 121.7(7) . . ?
C15A C16A C20A 124.5(7) . . ?
C17A C16A C20A 113.7(7) . . ?
O2B C3B C4B 121.6(7) . . ?
O2B C3B C2B 121.5(7) . . ?
C4B C3B C2B 116.9(7) . . ?
C10D C11D C12D 119.0(8) . . ?
C10D C11D C5D 122.0(8) . . ?
C12D C11D C5D 118.9(8) . . ?
O1C C91C O2C 124.8(7) . . ?
O1C C91C C9C 117.9(7) . . ?
O2C C91C C9C 117.2(7) . . ?
N1B C8B C4B 114.4(6) . . ?
N2B C11B C10B 110.7(6) . . ?
O1B C1B C2B 126.4(8) . . ?
C19B C18B C17B 120.5(7) . . ?
C19B C18B Br2B 119.9(6) . . ?
C17B C18B Br2B 119.6(6) . . ?
C10C C12C C4C 122.6(7) . . ?
C10C C12C C11C 119.3(7) . . ?
C4C C12C C11C 118.1(7) . . ?
C9D C12D C8D 123.5(7) . . ?
C9D C12D C11D 118.7(7) . . ?
C8D C12D C11D 117.8(7) . . ?
N1A C10A C11A 110.3(6) . . ?
C15B C16B C17B 120.9(8) . . ?
C15B C16B C20B 124.6(7) . . ?
C17B C16B C20B 114.5(7) . . ?
O4B C20B C16B 127.1(7) . . ?
N2A C11A C10A 110.4(6) . . ?
C8C C14C C9C 122.8(7) . . ?
C8C C14C C13C 118.1(7) . . ?
C9C C14C C13C 119.0(7) . . ?
N1B C10B C11B 110.9(6) . . ?
C18A C17A C16A 120.2(8) . . ?
C9D C13D C1D 123.0(7) . . ?
C9D C13D C14D 119.3(8) . . ?
C1D C13D C14D 117.7(7) . . ?
C3C C4C C12C 121.7(8) . . ?
C7D C8D C12D 121.0(8) . . ?
C10C C13C C5C 122.4(8) . . ?
C10C C13C C14C 119.3(7) . . ?
C5C C13C C14C 118.3(7) . . ?
C3D C4D C14D 120.7(8) . . ?
C12D C9D C13D 122.0(7) . . ?
C12D C9D C91D 119.2(7) . . ?
C13D C9D C91D 118.7(7) . . ?
C2C C1C C11C 121.2(7) . . ?
O3G N1G O2G 121.0(8) . . ?
O3G N1G O1G 122.1(8) . . ?
O2G N1G O1G 117.0(7) . . ?
O3G N1G Dy2 176.3(6) . . ?
O2G N1G Dy2 58.9(4) . . ?
O1G N1G Dy2 58.2(4) . . ?
O2D C91D O1D 125.8(7) . . ?
O2D C91D C9D 116.1(8) . . ?
O1D C91D C9D 118.1(8) . . ?
C6C C5C C13C 121.7(8) . . ?
N1A C8A C4A 113.4(6) . . ?
C13C C10C C12C 122.6(8) . . ?
C4C C3C C2C 119.9(8) . . ?
C10D C14D C4D 122.3(8) . . ?
C10D C14D C13D 118.2(7) . . ?
C4D C14D C13D 119.5(8) . . ?
C8C C7C C6C 119.5(8) . . ?
C4D C3D C2D 121.0(8) . . ?
C2D C1D C13D 121.1(8) . . ?
C5C C6C C7C 120.2(8) . . ?
C14D C10D C11D 122.8(8) . . ?
C1D C2D C3D 120.0(8) . . ?
N1J C2J C3J 178.0(11) . . ?
C8D C7D C6D 120.6(9) . . ?
O4A C20A C16A 128.1(8) . . ?
C1C C2C C3C 121.2(8) . . ?
C5D C6D C7D 121.3(9) . . ?
C6D C5D C11D 120.3(9) . . ?
N1I C2I C3I 177.7(11) . . ?

_refine_diff_density_max         2.784
_refine_diff_density_min         -1.983
_refine_diff_density_rms         0.229


_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_refine_special_details          Twin
####################################################################### 
# 
# 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_Compound10
_database_code_depnum_ccdc_archive 'CCDC 1858764'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
{[bis(N,N'-dimethyl-N,N'-bis(2-hydroxy-3-formyl-5-bromobenzyl)ethylenediamine)
bis(2-hydroxysalicylato-kO:kO')bis(nitrato-kO:kO')
erbium(III)zinc(II)] di(acetonitrile)} 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 Br2 Er N4 O13 Zn, 2(C2 H6 N)'
_chemical_formula_sum            'C31 H30 Br2 Er N6 O13 Zn'
_chemical_formula_weight         1082.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.3420(6)
_cell_length_b                   14.7835(4)
_cell_length_c                   28.2615(12)
_cell_angle_alpha                90
_cell_angle_beta                 106.543(4)
_cell_angle_gamma                90
_cell_volume                     8147.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6355
_cell_measurement_theta_min      2.882
_cell_measurement_theta_max      25.005

# SQUEEZE RESULTS (Version = 290617)
# 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 0.006 -0.011 0.000 1129 318 ' '
2 0.110 -0.036 0.500 1128 318 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.089
1 1 0 1.729
-2 1 1 2.436
0 1 1 1.569
-2 0 2 2.199
0 0 2 1.503
-1 1 2 2.087
1 1 2 2.479
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelx     I 2/a        R = 0.07
CELL   20.3420   14.7835   28.2615     90.00    106.54     90.00
SPGR I2/a
# Solvent Accessible Volume =      2259
# Electrons Found in S.A.V. =       633
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.574 0.082 0.364 !       4.96 eA-3
C102 0.965 0.521 0.060 !       4.64 eA-3
C103 0.815 0.358 0.478 !       4.12 eA-3
C104 0.709 0.105 0.064 !       4.11 eA-3
C105 0.554 0.030 0.404 !       3.99 eA-3
C106 0.858 0.033 0.420 !       3.07 eA-3
C107 0.861 0.115 0.015 !       2.44 eA-3
C108 0.930 0.030 0.432 !       2.03 eA-3
C109 0.847 0.046 0.455 !       1.95 eA-3
C110 0.840 0.076 0.435 !       1.93 eA-3
C111 0.750 0.953 0.004 !       1.75 eA-3
Q112 0.940 0.076 0.147 !       1.67 eA-3
Q113 0.538 0.419 0.273 !       1.65 eA-3
C114 0.193 0.774-0.002 !       1.59 eA-3
Q115 0.024 0.574 0.345 !       1.58 eA-3
C116 0.204 0.584 0.009 !       1.58 eA-3
C117 0.833 0.154 0.026 !       1.52 eA-3
Q118 0.827 0.749 0.384 !       1.46 eA-3
C119 0.859 0.171 0.029 !       1.34 eA-3
Q120 0.441 0.591 0.228 !       1.33 eA-3
C121 0.454 0.591 0.197 !       1.27 eA-3
Q122 0.859 0.573 0.065 !       1.22 eA-3
Q123 0.113 0.624 0.294 !       1.19 eA-3
C124 0.723 0.187 0.045 !       1.18 eA-3
Q125 1.005 0.125 0.142 !       1.17 eA-3
C126 0.844 0.134 0.460 !       1.11 eA-3
C127 0.757 0.151 0.461 !       1.10 eA-3
Q128 0.086 0.592 0.288 !       1.10 eA-3
C129 0.774 0.115 0.444 !       1.10 eA-3
Q130 0.389 0.999 0.387 !       1.09 eA-3
C131 0.150 0.582 0.115 !       1.07 eA-3
C132 0.799 0.250 0.021 !       1.06 eA-3
Q133 0.133 0.598 0.448 !       1.06 eA-3
Q134 0.466 0.328 0.289 !       1.05 eA-3
Q135 0.096 0.778 0.016 !       1.04 eA-3
Q136 0.753 0.609 0.101 !       1.04 eA-3
Q137 0.224 0.702 0.431 !       1.03 eA-3
Q138 0.047 0.599 0.312 !       1.03 eA-3
Q139 0.387 0.171 0.146 !       1.02 eA-3
C140 0.234 0.897 0.422 !       1.01 eA-3
Q141 0.014 0.407 0.703 !       1.01 eA-3
Q142 0.514 0.907 0.203 !       1.01 eA-3
Q143 0.205 0.735 0.419 !       1.00 eA-3
C144 0.725 0.081 0.484 !       1.00 eA-3
C145 0.679 0.124 0.486 !       1.00 eA-3
C146 0.615 0.013 0.484 !       0.99 eA-3
Q147 0.809 0.034 0.001 !       0.99 eA-3
Q148 0.026 0.861 0.055 !       0.98 eA-3
C149 0.185 0.577 0.146 !       0.97 eA-3
C150 0.181 0.529 0.126 !       0.97 eA-3
C151 0.814 0.200 0.039 !       0.96 eA-3
Q152 0.473 0.632 0.478 !       0.96 eA-3
Q153 0.177 0.129 0.062 !       0.96 eA-3
Q154 0.064 0.672 0.014 !       0.95 eA-3
C155 0.192 0.702 0.006 !       0.95 eA-3
Q156 0.658 0.528 0.117 !       0.95 eA-3
Q157 0.130 0.862 0.463 !       0.94 eA-3
C158 0.785 0.283 0.048 !       0.93 eA-3
Q159 0.885 0.109 0.132 !       0.93 eA-3
Q160 0.961 0.328 0.282 !       0.93 eA-3
Q161 0.674 0.425 0.372 !       0.92 eA-3
Q162 0.625 0.173 0.349 !       0.92 eA-3
Q163 0.671 0.559 0.295 !       0.92 eA-3
C164 0.765 0.139 0.023 !       0.91 eA-3
Q165 0.529 0.734 0.486 !       0.90 eA-3
C166 0.808 0.328 0.049 !       0.90 eA-3
Q167 0.620 0.065 0.046 !       0.90 eA-3
Q168 0.576 0.860 0.040 !       0.89 eA-3
C169 0.157 0.892 0.443 !       0.89 eA-3
C170 0.144 0.588 0.008 !       0.89 eA-3
Q171 0.385 0.594 0.069 !       0.89 eA-3
Q172 0.872 0.190 0.164 !       0.89 eA-3
C173 0.701 0.310 0.074 !       0.88 eA-3
Q174 0.499 0.581 0.163 !       0.88 eA-3
Q175 0.832 0.688 0.079 !       0.87 eA-3
Q176 0.146 0.755 0.460 !       0.87 eA-3
Q177 0.091 0.610 0.329 !       0.87 eA-3
Q178 0.484 0.826 0.203 !       0.86 eA-3
Q179 0.718 0.753 0.134 !       0.86 eA-3
Q180 0.341 0.078 0.000 !       0.86 eA-3
C181 0.656 0.057 0.477 !       0.86 eA-3
Q182 0.218 0.559 0.383 !       0.86 eA-3
Q183 0.963 0.092 0.281 !       0.86 eA-3
Q184 0.150 0.725 0.437 !       0.86 eA-3
Q185 0.220 0.817 0.421 !       0.85 eA-3
Q186 0.479 0.554 0.038 !       0.85 eA-3
Q187 0.339 0.330 0.040 !       0.84 eA-3
Q188 0.084 0.697 0.477 !       0.84 eA-3
Q189 0.062 0.593 0.040 !       0.84 eA-3
Q190 0.358 0.532 0.367 !       0.84 eA-3
Q191 0.472 0.779 0.352 !       0.83 eA-3
C192 0.727 0.172 0.486 !       0.83 eA-3
Q193 0.481 0.658 0.190 !       0.83 eA-3
Q194 0.459 0.158 0.274 !       0.82 eA-3
Q195 0.282 0.073 0.201 !       0.82 eA-3
Q196 0.250 0.748 0.133 !       0.82 eA-3
Q197 0.379 0.633 0.077 !       0.82 eA-3
Q198 0.317 0.057 0.460 !       0.82 eA-3
Q199 0.295 0.332 0.337 !       0.82 eA-3
;

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             4068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.657
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Super Nova (Mo) X-Ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Super Nova, Single Source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            36576
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.643
_diffrn_reflns_theta_max         25.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7552
_reflns_number_gt                5364
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Crystal structure contains 2 disordered lattice actenotrile molecules that could not 
be correctly refined. Therefore, they were removed from the structure and SQUEEZE 
routine was applied to subtract the corresponding electron density and the 
refinement converged correctly.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7552
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1050
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.54643(2) 0.41653(2) 0.31319(2) 0.02959(11) Uani 1 1 d . . . . .
Zn1 Zn 0.42424(4) 0.55234(5) 0.33284(3) 0.02760(19) Uani 1 1 d . . . . .
C1A C 0.6722(3) 0.5376(5) 0.3847(3) 0.0394(17) Uani 1 1 d . . . . .
H1A H 0.7180 0.5381 0.4032 0.047 Uiso 1 1 calc R U . . .
C1C C 0.4435(3) 0.3377(4) 0.4344(2) 0.0340(16) Uani 1 1 d . . . . .
C2A C 0.6362(3) 0.6259(4) 0.3776(2) 0.0253(14) Uani 1 1 d . . . . .
C2C C 0.4793(4) 0.2560(4) 0.4442(3) 0.0407(18) Uani 1 1 d . . . . .
C3A C 0.5656(3) 0.6354(4) 0.3548(2) 0.0277(15) Uani 1 1 d . . . . .
C3C C 0.4615(4) 0.1921(5) 0.4749(3) 0.055(2) Uani 1 1 d . . . . .
H3C H 0.4848 0.1374 0.4813 0.066 Uiso 1 1 calc R U . . .
C4A C 0.5377(3) 0.7225(4) 0.3543(2) 0.0265(15) Uani 1 1 d . . . . .
C4C C 0.4100(4) 0.2099(5) 0.4953(3) 0.054(2) Uani 1 1 d . . . . .
H4C H 0.3985 0.1667 0.5155 0.065 Uiso 1 1 calc R U . . .
C5A C 0.5801(3) 0.7956(4) 0.3734(2) 0.0295(15) Uani 1 1 d . . . . .
H5A H 0.5613 0.8532 0.3719 0.035 Uiso 1 1 calc R U . . .
C5C C 0.3743(4) 0.2906(5) 0.4869(3) 0.048(2) Uani 1 1 d . . . . .
H5C H 0.3395 0.3016 0.5015 0.057 Uiso 1 1 calc R U . . .
C6A C 0.6494(3) 0.7835(4) 0.3946(2) 0.0319(16) Uani 1 1 d . . . . .
C6C C 0.3909(3) 0.3545(5) 0.4566(3) 0.0393(18) Uani 1 1 d . . . . .
C7A C 0.6790(3) 0.6997(4) 0.3986(2) 0.0316(16) Uani 1 1 d . . . . .
H7A H 0.7254 0.6915 0.4144 0.038 Uiso 1 1 calc R U . . .
C8A C 0.4626(3) 0.7409(4) 0.3337(2) 0.0303(16) Uani 1 1 d . . . . .
H8A1 H 0.4538 0.8046 0.3373 0.036 Uiso 1 1 calc R U . . .
H8A2 H 0.4483 0.7265 0.2988 0.036 Uiso 1 1 calc R U . . .
C9A C 0.4478(3) 0.6979(5) 0.4144(3) 0.045(2) Uani 1 1 d . . . . .
H9A1 H 0.4930 0.6725 0.4262 0.068 Uiso 1 1 calc R U . . .
H9A2 H 0.4176 0.6678 0.4298 0.068 Uiso 1 1 calc R U . . .
H9A3 H 0.4495 0.7612 0.4222 0.068 Uiso 1 1 calc R U . . .
C10A C 0.3479(3) 0.7152(4) 0.3432(3) 0.0361(17) Uani 1 1 d . . . . .
H10A H 0.3244 0.6929 0.3663 0.043 Uiso 1 1 calc R U . . .
H10B H 0.3453 0.7807 0.3428 0.043 Uiso 1 1 calc R U . . .
C11A C 0.3138(3) 0.6787(4) 0.2925(3) 0.0409(18) Uani 1 1 d . . . . .
H11A H 0.2652 0.6925 0.2835 0.049 Uiso 1 1 calc R U . . .
H11B H 0.3332 0.7076 0.2687 0.049 Uiso 1 1 calc R U . . .
C11C C 0.4585(3) 0.4040(4) 0.3988(3) 0.0319(16) Uani 1 1 d . . . . .
C12A C 0.2749(3) 0.5306(4) 0.3130(3) 0.0398(18) Uani 1 1 d . . . . .
H12A H 0.2292 0.5367 0.2915 0.060 Uiso 1 1 calc R U . . .
H12B H 0.2773 0.5567 0.3445 0.060 Uiso 1 1 calc R U . . .
H12C H 0.2868 0.4677 0.3171 0.060 Uiso 1 1 calc R U . . .
C13A C 0.3118(3) 0.5519(4) 0.2394(3) 0.0377(17) Uani 1 1 d . . . . .
H13A H 0.3458 0.5812 0.2266 0.045 Uiso 1 1 calc R U . . .
H13B H 0.2670 0.5738 0.2206 0.045 Uiso 1 1 calc R U . . .
C14A C 0.3149(3) 0.4521(5) 0.2317(3) 0.0372(17) Uani 1 1 d . . . . .
C15A C 0.3778(3) 0.4051(4) 0.2531(2) 0.0284(15) Uani 1 1 d . . . . .
C16A C 0.3781(3) 0.3109(4) 0.2436(2) 0.0287(15) Uani 1 1 d . . . . .
C17A C 0.3190(3) 0.2667(5) 0.2153(2) 0.0359(17) Uani 1 1 d . . . . .
H17A H 0.3201 0.2045 0.2105 0.043 Uiso 1 1 calc R U . . .
C18A C 0.2599(3) 0.3134(5) 0.1948(2) 0.0351(17) Uani 1 1 d . . . . .
C19A C 0.2579(3) 0.4061(4) 0.2033(3) 0.0365(17) Uani 1 1 d . . . . .
H19A H 0.2174 0.4378 0.1896 0.044 Uiso 1 1 calc R U . . .
C20A C 0.4368(3) 0.2537(4) 0.2630(2) 0.0356(17) Uani 1 1 d . . . . .
H20A H 0.4297 0.1919 0.2578 0.043 Uiso 1 1 calc R U . . .
Br1A Br 0.70528(4) 0.88444(5) 0.42305(3) 0.0447(2) Uani 1 1 d . . . . .
Br2A Br 0.18114(4) 0.25666(5) 0.15330(3) 0.0446(2) Uani 1 1 d . . . . .
N1A N 0.4220(2) 0.6859(3) 0.3596(2) 0.0307(13) Uani 1 1 d . . . . .
N1F N 0.6478(3) 0.2763(4) 0.3319(2) 0.0341(14) Uani 1 1 d . . . . .
N1E N 0.5744(3) 0.4809(4) 0.2252(2) 0.0398(15) Uani 1 1 d . . . . .
N2A N 0.3236(2) 0.5781(3) 0.2911(2) 0.0292(12) Uani 1 1 d . . . . .
O1A O 0.6480(2) 0.4641(3) 0.36871(17) 0.0373(12) Uani 1 1 d . . . . .
O1C O 0.5064(2) 0.3871(3) 0.38031(17) 0.0352(11) Uani 1 1 d . . . . .
O1F O 0.6345(2) 0.3261(3) 0.29319(17) 0.0348(11) Uani 1 1 d . . . . .
O1E O 0.5262(2) 0.4231(3) 0.22425(18) 0.0409(12) Uani 1 1 d . . . . .
O2A O 0.52579(19) 0.5650(3) 0.33566(16) 0.0291(10) Uani 1 1 d . . . . .
O2C O 0.4212(2) 0.4744(3) 0.38886(16) 0.0344(11) Uani 1 1 d . . . . .
O2F O 0.6123(2) 0.2902(3) 0.36111(17) 0.0343(11) Uani 1 1 d . . . . .
O2E O 0.6028(2) 0.5152(3) 0.26770(17) 0.0361(11) Uani 1 1 d . . . . .
O3A O 0.4310(2) 0.4482(3) 0.28222(16) 0.0292(10) Uani 1 1 d . . . . .
O3E O 0.5902(3) 0.4988(4) 0.1885(2) 0.0649(16) Uani 1 1 d . . . . .
O4A O 0.4952(2) 0.2770(3) 0.28546(17) 0.0351(11) Uani 1 1 d . . . . .
O3F O 0.6927(2) 0.2178(3) 0.3397(2) 0.0479(13) Uani 1 1 d . . . . .
O21C O 0.5272(5) 0.2303(6) 0.4261(4) 0.047(3) Uani 0.5 1 d . . P . .
H21C H 0.5240 0.2577 0.4003 0.070 Uiso 0.5 1 calc R U P . .
O61C O 0.3493(5) 0.4225(6) 0.4474(4) 0.049(3) Uani 0.5 1 d . . P . .
H61C H 0.3566 0.4437 0.4248 0.074 Uiso 0.5 1 d . U P . .


_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
Er1 O3A 2.308(4) . ?
Er1 O1C 2.308(4) . ?
Er1 O1A 2.320(4) . ?
Er1 O4A 2.343(4) . ?
Er1 O2A 2.356(4) . ?
Er1 O1F 2.428(4) . ?
Er1 O1E 2.431(5) . ?
Er1 O2E 2.435(4) . ?
Er1 O2F 2.466(4) . ?
Er1 N1F 2.865(5) . ?
Er1 N1E 2.867(6) . ?
Er1 Zn1 3.3622(7) . ?
Zn1 O2C 1.973(4) . ?
Zn1 O2A 2.053(4) . ?
Zn1 N2A 2.085(5) . ?
Zn1 N1A 2.120(5) . ?
Zn1 O3A 2.133(4) . ?
C1A O1A 1.225(7) . ?
C1A C2A 1.481(9) . ?
C1A H1A 0.9300 . ?
C1C C2C 1.396(9) . ?
C1C C6C 1.410(9) . ?
C1C C11C 1.496(9) . ?
C2A C3A 1.403(8) . ?
C2A C7A 1.417(8) . ?
C2C O21C 1.282(10) . ?
C2C C3C 1.397(10) . ?
C3A O2A 1.336(7) . ?
C3A C4A 1.404(8) . ?
C3C C4C 1.357(10) . ?
C3C H3C 0.9300 . ?
C4A C5A 1.392(8) . ?
C4A C8A 1.497(8) . ?
C4C C5C 1.381(10) . ?
C4C H4C 0.9300 . ?
C5A C6A 1.377(8) . ?
C5A H5A 0.9300 . ?
C5C C6C 1.380(9) . ?
C5C H5C 0.9300 . ?
C6A C7A 1.369(9) . ?
C6A Br1A 1.909(6) . ?
C6C O61C 1.291(10) . ?
C7A H7A 0.9300 . ?
C8A N1A 1.491(7) . ?
C8A H8A1 0.9700 . ?
C8A H8A2 0.9700 . ?
C9A N1A 1.496(8) . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A C11A 1.504(9) . ?
C10A N1A 1.509(7) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C11A N2A 1.503(8) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11C O1C 1.256(7) . ?
C11C O2C 1.271(7) . ?
C12A N2A 1.486(8) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C13A N2A 1.463(8) . ?
C13A C14A 1.495(9) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C19A 1.387(9) . ?
C14A C15A 1.431(9) . ?
C15A O3A 1.322(7) . ?
C15A C16A 1.418(8) . ?
C16A C17A 1.402(8) . ?
C16A C20A 1.438(9) . ?
C17A C18A 1.365(9) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.394(9) . ?
C18A Br2A 1.891(6) . ?
C19A H19A 0.9300 . ?
C20A O4A 1.226(7) . ?
C20A H20A 0.9300 . ?
N1F O3F 1.232(6) . ?
N1F O2F 1.258(6) . ?
N1F O1F 1.283(7) . ?
N1E O3E 1.199(7) . ?
N1E O2E 1.280(7) . ?
N1E O1E 1.294(7) . ?
O21C H21C 0.8200 . ?
O61C H61C 0.7640 . ?

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
O3A Er1 O1C 77.97(15) . . ?
O3A Er1 O1A 144.03(14) . . ?
O1C Er1 O1A 87.48(16) . . ?
O3A Er1 O4A 75.18(14) . . ?
O1C Er1 O4A 83.20(15) . . ?
O1A Er1 O4A 135.96(15) . . ?
O3A Er1 O2A 70.93(13) . . ?
O1C Er1 O2A 79.79(14) . . ?
O1A Er1 O2A 74.23(14) . . ?
O4A Er1 O2A 144.50(13) . . ?
O3A Er1 O1F 139.63(15) . . ?
O1C Er1 O1F 122.94(15) . . ?
O1A Er1 O1F 75.50(14) . . ?
O4A Er1 O1F 74.03(14) . . ?
O2A Er1 O1F 140.87(13) . . ?
O3A Er1 O1E 75.25(14) . . ?
O1C Er1 O1E 149.54(15) . . ?
O1A Er1 O1E 122.88(15) . . ?
O4A Er1 O1E 76.19(15) . . ?
O2A Er1 O1E 104.52(15) . . ?
O1F Er1 O1E 72.54(15) . . ?
O3A Er1 O2E 105.01(15) . . ?
O1C Er1 O2E 151.12(15) . . ?
O1A Er1 O2E 73.33(16) . . ?
O4A Er1 O2E 125.58(15) . . ?
O2A Er1 O2E 74.40(14) . . ?
O1F Er1 O2E 73.58(15) . . ?
O1E Er1 O2E 52.87(15) . . ?
O3A Er1 O2F 134.16(14) . . ?
O1C Er1 O2F 70.70(14) . . ?
O1A Er1 O2F 67.54(14) . . ?
O4A Er1 O2F 68.74(14) . . ?
O2A Er1 O2F 131.92(14) . . ?
O1F Er1 O2F 52.37(14) . . ?
O1E Er1 O2F 120.24(14) . . ?
O2E Er1 O2F 118.66(14) . . ?
O3A Er1 N1F 144.84(14) . . ?
O1C Er1 N1F 96.61(16) . . ?
O1A Er1 N1F 68.82(14) . . ?
O4A Er1 N1F 69.68(14) . . ?
O2A Er1 N1F 143.00(14) . . ?
O1F Er1 N1F 26.45(14) . . ?
O1E Er1 N1F 96.95(16) . . ?
O2E Er1 N1F 96.26(15) . . ?
O2F Er1 N1F 25.94(14) . . ?
O3A Er1 N1E 92.02(15) . . ?
O1C Er1 N1E 168.19(15) . . ?
O1A Er1 N1E 97.32(17) . . ?
O4A Er1 N1E 100.44(17) . . ?
O2A Er1 N1E 91.10(16) . . ?
O1F Er1 N1E 68.82(15) . . ?
O1E Er1 N1E 26.69(14) . . ?
O2E Er1 N1E 26.36(15) . . ?
O2F Er1 N1E 121.11(15) . . ?
N1F Er1 N1E 95.19(16) . . ?
O3A Er1 Zn1 38.88(10) . . ?
O1C Er1 Zn1 61.75(11) . . ?
O1A Er1 Zn1 105.40(10) . . ?
O4A Er1 Zn1 107.56(10) . . ?
O2A Er1 Zn1 37.08(9) . . ?
O1F Er1 Zn1 175.30(11) . . ?
O1E Er1 Zn1 103.39(10) . . ?
O2E Er1 Zn1 102.16(10) . . ?
O2F Er1 Zn1 132.30(10) . . ?
N1F Er1 Zn1 158.21(12) . . ?
N1E Er1 Zn1 106.48(11) . . ?
O2C Zn1 O2A 106.44(17) . . ?
O2C Zn1 N2A 108.11(19) . . ?
O2A Zn1 N2A 145.05(19) . . ?
O2C Zn1 N1A 104.4(2) . . ?
O2A Zn1 N1A 91.42(16) . . ?
N2A Zn1 N1A 85.09(19) . . ?
O2C Zn1 O3A 98.01(17) . . ?
O2A Zn1 O3A 80.51(15) . . ?
N2A Zn1 O3A 89.61(18) . . ?
N1A Zn1 O3A 157.52(19) . . ?
O2C Zn1 Er1 88.70(12) . . ?
O2A Zn1 Er1 43.76(10) . . ?
N2A Zn1 Er1 131.93(14) . . ?
N1A Zn1 Er1 135.00(13) . . ?
O3A Zn1 Er1 42.77(11) . . ?
O1A C1A C2A 127.0(6) . . ?
O1A C1A H1A 116.5 . . ?
C2A C1A H1A 116.5 . . ?
C2C C1C C6C 118.8(6) . . ?
C2C C1C C11C 120.5(6) . . ?
C6C C1C C11C 120.6(6) . . ?
C3A C2A C7A 122.8(6) . . ?
C3A C2A C1A 123.5(5) . . ?
C7A C2A C1A 113.6(5) . . ?
O21C C2C C1C 126.1(7) . . ?
O21C C2C C3C 114.1(7) . . ?
C1C C2C C3C 119.8(7) . . ?
O2A C3A C2A 122.0(5) . . ?
O2A C3A C4A 120.9(5) . . ?
C2A C3A C4A 117.0(5) . . ?
C4C C3C C2C 120.0(7) . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C5A C4A C3A 120.2(5) . . ?
C5A C4A C8A 117.4(5) . . ?
C3A C4A C8A 122.4(5) . . ?
C3C C4C C5C 121.8(7) . . ?
C3C C4C H4C 119.1 . . ?
C5C C4C H4C 119.1 . . ?
C6A C5A C4A 120.8(6) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C6C C5C C4C 119.2(7) . . ?
C6C C5C H5C 120.4 . . ?
C4C C5C H5C 120.4 . . ?
C7A C6A C5A 121.7(6) . . ?
C7A C6A Br1A 118.5(5) . . ?
C5A C6A Br1A 119.7(5) . . ?
O61C C6C C5C 113.4(7) . . ?
O61C C6C C1C 125.8(7) . . ?
C5C C6C C1C 120.4(7) . . ?
C6A C7A C2A 117.3(6) . . ?
C6A C7A H7A 121.3 . . ?
C2A C7A H7A 121.3 . . ?
N1A C8A C4A 110.9(5) . . ?
N1A C8A H8A1 109.5 . . ?
C4A C8A H8A1 109.5 . . ?
N1A C8A H8A2 109.5 . . ?
C4A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 108.0 . . ?
N1A C9A H9A1 109.5 . . ?
N1A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
N1A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C11A C10A N1A 109.8(5) . . ?
C11A C10A H10A 109.7 . . ?
N1A C10A H10A 109.7 . . ?
C11A C10A H10B 109.7 . . ?
N1A C10A H10B 109.7 . . ?
H10A C10A H10B 108.2 . . ?
N2A C11A C10A 110.6(5) . . ?
N2A C11A H11A 109.5 . . ?
C10A C11A H11A 109.5 . . ?
N2A C11A H11B 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 108.1 . . ?
O1C C11C O2C 123.8(6) . . ?
O1C C11C C1C 118.6(6) . . ?
O2C C11C C1C 117.5(6) . . ?
N2A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
N2A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N2A C13A C14A 113.9(6) . . ?
N2A C13A H13A 108.8 . . ?
C14A C13A H13A 108.8 . . ?
N2A C13A H13B 108.8 . . ?
C14A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
C19A C14A C15A 120.5(6) . . ?
C19A C14A C13A 120.3(6) . . ?
C15A C14A C13A 119.2(6) . . ?
O3A C15A C16A 122.9(6) . . ?
O3A C15A C14A 120.3(6) . . ?
C16A C15A C14A 116.6(6) . . ?
C17A C16A C15A 121.1(6) . . ?
C17A C16A C20A 115.3(6) . . ?
C15A C16A C20A 123.6(6) . . ?
C18A C17A C16A 121.0(6) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C17A C18A C19A 119.4(6) . . ?
C17A C18A Br2A 121.8(5) . . ?
C19A C18A Br2A 118.8(5) . . ?
C14A C19A C18A 121.4(6) . . ?
C14A C19A H19A 119.3 . . ?
C18A C19A H19A 119.3 . . ?
O4A C20A C16A 127.5(6) . . ?
O4A C20A H20A 116.3 . . ?
C16A C20A H20A 116.3 . . ?
C8A N1A C9A 111.3(5) . . ?
C8A N1A C10A 109.7(5) . . ?
C9A N1A C10A 108.0(5) . . ?
C8A N1A Zn1 105.1(4) . . ?
C9A N1A Zn1 116.3(4) . . ?
C10A N1A Zn1 106.2(4) . . ?
O3F N1F O2F 122.2(6) . . ?
O3F N1F O1F 121.3(6) . . ?
O2F N1F O1F 116.5(5) . . ?
O3F N1F Er1 178.1(4) . . ?
O2F N1F Er1 59.0(3) . . ?
O1F N1F Er1 57.4(3) . . ?
O3E N1E O2E 124.3(6) . . ?
O3E N1E O1E 121.0(6) . . ?
O2E N1E O1E 114.7(6) . . ?
O3E N1E Er1 172.6(5) . . ?
O2E N1E Er1 57.7(3) . . ?
O1E N1E Er1 57.5(3) . . ?
C13A N2A C12A 110.5(5) . . ?
C13A N2A C11A 107.7(5) . . ?
C12A N2A C11A 110.3(5) . . ?
C13A N2A Zn1 111.9(4) . . ?
C12A N2A Zn1 110.0(4) . . ?
C11A N2A Zn1 106.4(4) . . ?
C1A O1A Er1 134.8(4) . . ?
C11C O1C Er1 143.3(4) . . ?
N1F O1F Er1 96.1(3) . . ?
N1E O1E Er1 95.8(4) . . ?
C3A O2A Zn1 125.1(3) . . ?
C3A O2A Er1 134.6(3) . . ?
Zn1 O2A Er1 99.16(15) . . ?
C11C O2C Zn1 120.2(4) . . ?
N1F O2F Er1 95.0(4) . . ?
N1E O2E Er1 96.0(4) . . ?
C15A O3A Zn1 124.5(4) . . ?
C15A O3A Er1 134.7(4) . . ?
Zn1 O3A Er1 98.35(16) . . ?
C20A O4A Er1 133.9(4) . . ?
C2C O21C H21C 109.5 . . ?
C6C O61C H61C 102.5 . . ?

_refine_diff_density_max         1.495
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.138

_shelxl_version_number           2014-3




# start Validation Reply Form
_vrf_PLAT973_Compound10          
;
PROBLEM: Check Calcd Positive Resid. Density on       Er1       1.65 eA-3  
RESPONSE: Single crystals are significantly small, which in addition to the fact
that crystal structure contains heavy atoms such as erbium, such that it neglects 
a better absorption correction may be performed.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Compound11
_database_code_depnum_ccdc_archive 'CCDC 1858765'
_audit_update_record             
;
2018-11-19 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 Br2 Er N4 O14 Zn, 2(C2 H3 N)'
_chemical_formula_sum            'C31 H31 Br2 Er N6 O14 Zn'
_chemical_formula_weight         1104.07

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5160(10)
_cell_length_b                   20.7750(15)
_cell_length_c                   13.539(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.534(3)
_cell_angle_gamma                90
_cell_volume                     3800.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    115937
_cell_measurement_theta_min      2.158
_cell_measurement_theta_max      28.783

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    5.000
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            115937
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.158
_diffrn_reflns_theta_max         28.783
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9864
_reflns_number_gt                7886
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 This structure contains two acetonitrile lattice molecules crystallized 
per dimeric entity. One of those molecules is subtly disordered in such a way
that the nitrogen atoms is displayed into two distinct positions with ca. 70%
and %30 relative occupancies.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+42.0215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9864
_refine_ls_number_parameters     501
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.01489(2) 0.10176(2) 0.77440(2) 0.01001(6) Uani 1 1 d . . . . .
Zn1 Zn 0.20872(4) 0.15036(3) 0.91631(5) 0.01096(13) Uani 1 1 d . . . . .
C1A C -0.1350(4) 0.2180(3) 0.8454(4) 0.0145(11) Uani 1 1 d . . . . .
H78 H -0.1927 0.2407 0.8303 0.017 Uiso 1 1 calc R U . . .
C1C C 0.2167(4) 0.2680(3) 0.6573(4) 0.0143(11) Uani 1 1 d . . . . .
C1I C 0.1333(5) 0.1218(3) 0.3484(5) 0.0267(14) Uani 1 1 d . . . . .
C1J C 0.1239(7) 0.4624(6) 0.2301(7) 0.058(3) Uani 1 1 d . . . . .
C2A C -0.0740(4) 0.2421(3) 0.9270(4) 0.0106(10) Uani 1 1 d . . . . .
C2C C 0.1582(4) 0.2808(3) 0.5709(4) 0.0166(11) Uani 1 1 d . . . . .
C2I C 0.0355(5) 0.1083(4) 0.3860(5) 0.0331(16) Uani 1 1 d . . . . .
H2S1 H -0.0141 0.1225 0.3387 0.050 Uiso 1 1 calc R U . . .
H2S2 H 0.0274 0.1308 0.4472 0.050 Uiso 1 1 calc R U . . .
H2S3 H 0.0287 0.0629 0.3967 0.050 Uiso 1 1 calc R U . . .
C2J C 0.1343(7) 0.4940(5) 0.1374(7) 0.051(2) Uani 1 1 d . . . . .
H6S1 H 0.1847 0.4728 0.1007 0.077 Uiso 1 1 calc R U . . .
H6S2 H 0.1526 0.5381 0.1484 0.077 Uiso 1 1 calc R U . . .
H6S3 H 0.0726 0.4922 0.1007 0.077 Uiso 1 1 calc R U . . .
C3A C 0.0148(4) 0.2124(2) 0.9626(4) 0.0097(10) Uani 1 1 d . . . . .
C3C C 0.1860(5) 0.3279(3) 0.5037(5) 0.0211(13) Uani 1 1 d . . . . .
H124 H 0.1479 0.3353 0.4466 0.025 Uiso 1 1 calc R U . . .
C4A C 0.0573(4) 0.2375(3) 1.0521(4) 0.0138(11) Uani 1 1 d . . . . .
C4C C 0.2709(5) 0.3633(3) 0.5230(5) 0.0228(14) Uani 1 1 d . . . . .
H68 H 0.2886 0.3951 0.4783 0.027 Uiso 1 1 calc R U . . .
C5A C 0.0157(4) 0.2901(3) 1.0982(4) 0.0155(11) Uani 1 1 d . . . . .
H60 H 0.0448 0.3061 1.1562 0.019 Uiso 1 1 calc R U . . .
C5C C 0.3304(5) 0.3533(3) 0.6063(5) 0.0240(14) Uani 1 1 d . . . . .
H82 H 0.3868 0.3782 0.6177 0.029 Uiso 1 1 calc R U . . .
C6A C -0.0691(4) 0.3194(3) 1.0589(4) 0.0162(11) Uani 1 1 d . . . . .
C6C C 0.3043(4) 0.3052(3) 0.6731(5) 0.0187(12) Uani 1 1 d . . . . .
C7A C -0.1154(4) 0.2956(3) 0.9751(4) 0.0151(11) Uani 1 1 d . . . . .
H49 H -0.1733 0.3145 0.9503 0.018 Uiso 1 1 calc R U . . .
C8A C 0.1468(4) 0.2071(3) 1.1003(4) 0.0154(11) Uani 1 1 d . . . . .
H77A H 0.1599 0.2276 1.1637 0.018 Uiso 1 1 calc R U . . .
H77B H 0.1332 0.1620 1.1124 0.018 Uiso 1 1 calc R U . . .
C9A C 0.2544(5) 0.2809(3) 1.0142(5) 0.0253(14) Uani 1 1 d . . . . .
H51A H 0.2595 0.3059 1.0738 0.038 Uiso 1 1 calc R U . . .
H51B H 0.2003 0.2967 0.9736 0.038 Uiso 1 1 calc R U . . .
H51C H 0.3148 0.2845 0.9789 0.038 Uiso 1 1 calc R U . . .
C10A C 0.3240(4) 0.1869(3) 1.0951(5) 0.0212(13) Uani 1 1 d . . . . .
H90A H 0.3197 0.1986 1.1642 0.025 Uiso 1 1 calc R U . . .
H90B H 0.3838 0.2059 1.0698 0.025 Uiso 1 1 calc R U . . .
C11A C 0.3292(4) 0.1143(3) 1.0858(4) 0.0188(12) Uani 1 1 d . . . . .
H11A H 0.3898 0.0986 1.1172 0.023 Uiso 1 1 calc R U . . .
H11B H 0.2737 0.0948 1.1186 0.023 Uiso 1 1 calc R U . . .
C11C C 0.1874(4) 0.2186(3) 0.7290(4) 0.0133(10) Uani 1 1 d . . . . .
C12A C 0.4216(4) 0.1119(3) 0.9325(5) 0.0214(13) Uani 1 1 d . . . . .
H13A H 0.4738 0.0870 0.9632 0.032 Uiso 1 1 calc R U . . .
H13B H 0.4353 0.1569 0.9411 0.032 Uiso 1 1 calc R U . . .
H13C H 0.4171 0.1020 0.8633 0.032 Uiso 1 1 calc R U . . .
C13A C 0.3081(4) 0.0253(3) 0.9727(4) 0.0151(11) Uani 1 1 d . . . . .
H47A H 0.2458 0.0154 1.0032 0.018 Uiso 1 1 calc R U . . .
H47B H 0.3602 0.0028 1.0094 0.018 Uiso 1 1 calc R U . . .
C14A C 0.3048(4) 0.0017(3) 0.8679(4) 0.0114(10) Uani 1 1 d . . . . .
C15A C 0.2308(4) 0.0254(2) 0.8011(4) 0.0104(10) Uani 1 1 d . . . . .
C16A C 0.2268(4) -0.0015(3) 0.7051(4) 0.0118(10) Uani 1 1 d . . . . .
C17A C 0.2953(4) -0.0495(3) 0.6764(4) 0.0139(11) Uani 1 1 d . . . . .
H102 H 0.2926 -0.0662 0.6127 0.017 Uiso 1 1 calc R U . . .
C18A C 0.3651(4) -0.0707(3) 0.7433(4) 0.0147(11) Uani 1 1 d . . . . .
C19A C 0.3706(4) -0.0455(3) 0.8388(4) 0.0141(11) Uani 1 1 d . . . . .
H92 H 0.4189 -0.0604 0.8834 0.017 Uiso 1 1 calc R U . . .
C20A C 0.1588(4) 0.0196(3) 0.6270(4) 0.0162(11) Uani 1 1 d . . . . .
H119 H 0.1709 0.0050 0.5635 0.019 Uiso 1 1 calc R U . . .
Br1A Br -0.12409(5) 0.39223(3) 1.12276(5) 0.02554(14) Uani 1 1 d . . . . .
Br2A Br 0.45621(4) -0.13566(3) 0.70440(5) 0.01907(13) Uani 1 1 d . . . . .
N1F N -0.1176(4) 0.0927(3) 0.6066(4) 0.0197(11) Uani 1 1 d . . . . .
N1E N -0.0517(4) -0.0091(2) 0.8763(4) 0.0154(10) Uani 1 1 d . . . . .
N1I N 0.2097(5) 0.1326(4) 0.3179(5) 0.0453(18) Uani 1 1 d . . . . .
N1J1 N 0.1138(11) 0.4468(9) 0.3068(11) 0.064(4) Uiso 0.68(2) 1 d . . P A 1
N1J2 N 0.126(2) 0.4128(16) 0.292(2) 0.053(8) Uiso 0.32(2) 1 d . . P A 2
N2A N 0.3264(3) 0.0960(2) 0.9789(3) 0.0141(9) Uani 1 1 d . . . . .
N1A N 0.2365(4) 0.2125(2) 1.0393(4) 0.0155(10) Uani 1 1 d . . . . .
O1A O -0.1182(3) 0.1704(2) 0.7939(3) 0.0162(8) Uani 1 1 d . . . . .
O1C O 0.1069(3) 0.18780(19) 0.7132(3) 0.0141(8) Uani 1 1 d . . . . .
O1F O -0.1176(3) 0.05291(19) 0.6778(3) 0.0180(8) Uani 1 1 d . . . . .
O1E O -0.0765(3) 0.0483(2) 0.8973(3) 0.0188(9) Uani 1 1 d . . . . .
O2A O 0.0568(3) 0.16383(18) 0.9157(3) 0.0109(7) Uani 1 1 d . . . . .
O2C O 0.2432(3) 0.2092(2) 0.8058(3) 0.0162(8) Uani 1 1 d . . . . .
O2F O -0.0585(3) 0.1399(2) 0.6146(3) 0.0174(8) Uani 1 1 d . . . . .
O2E O 0.0087(3) -0.0148(2) 0.8060(3) 0.0157(8) Uani 1 1 d . . . . .
O3A O 0.1694(3) 0.07149(18) 0.8283(3) 0.0114(7) Uani 1 1 d . . . . .
O3F O -0.1729(4) 0.0858(2) 0.5332(4) 0.0305(12) Uani 1 1 d . . . . .
O3E O -0.0840(4) -0.0558(2) 0.9196(4) 0.0289(11) Uani 1 1 d . . . . .
O4A O 0.0867(3) 0.0549(2) 0.6366(3) 0.0166(8) Uani 1 1 d . . . . .
O21C O 0.0727(3) 0.2483(2) 0.5489(3) 0.0217(9) Uani 1 1 d . . . . .
H2S H 0.0625 0.2218 0.5924 0.033 Uiso 1 1 calc R U . . .
O61C O 0.3647(3) 0.2964(2) 0.7532(4) 0.0271(10) Uani 1 1 d . . . . .
H12 H 0.3430 0.2673 0.7873 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O3A 2.282(4) . ?
Er1 O1A 2.316(4) . ?
Er1 O4A 2.338(4) . ?
Er1 O1C 2.342(4) . ?
Er1 O2A 2.364(4) . ?
Er1 O1E 2.375(4) . ?
Er1 O1F 2.413(4) . ?
Er1 O2E 2.461(4) . ?
Er1 O2F 2.485(4) . ?
Er1 N1E 2.844(5) . ?
Er1 N1F 2.861(5) . ?
Er1 Zn1 3.3623(7) . ?
Zn1 O2C 1.996(4) . ?
Zn1 O2A 2.072(4) . ?
Zn1 O3A 2.087(4) . ?
Zn1 N2A 2.110(5) . ?
Zn1 N1A 2.132(5) . ?
C1A O1A 1.234(7) . ?
C1A C2A 1.450(8) . ?
C1A H78 0.9300 . ?
C1C C2C 1.419(8) . ?
C1C C6C 1.426(8) . ?
C1C C11C 1.474(8) . ?
C1I N1I 1.146(9) . ?
C1I C2I 1.455(10) . ?
C1J N1J1 1.099(16) . ?
C1J N1J2 1.33(3) . ?
C1J C2J 1.426(13) . ?
C2A C7A 1.411(7) . ?
C2A C3A 1.422(7) . ?
C2C O21C 1.365(7) . ?
C2C C3C 1.393(8) . ?
C2I H2S1 0.9600 . ?
C2I H2S2 0.9600 . ?
C2I H2S3 0.9600 . ?
C2J H6S1 0.9600 . ?
C2J H6S2 0.9600 . ?
C2J H6S3 0.9600 . ?
C3A O2A 1.328(6) . ?
C3A C4A 1.427(8) . ?
C3C C4C 1.383(9) . ?
C3C H124 0.9300 . ?
C4A C5A 1.385(8) . ?
C4A C8A 1.498(8) . ?
C4C C5C 1.384(10) . ?
C4C H68 0.9300 . ?
C5A C6A 1.391(8) . ?
C5A H60 0.9300 . ?
C5C C6C 1.400(8) . ?
C5C H82 0.9300 . ?
C6A C7A 1.374(8) . ?
C6A Br1A 1.903(5) . ?
C6C O61C 1.353(8) . ?
C7A H49 0.9300 . ?
C8A N1A 1.489(7) . ?
C8A H77A 0.9700 . ?
C8A H77B 0.9700 . ?
C9A N1A 1.483(8) . ?
C9A H51A 0.9600 . ?
C9A H51B 0.9600 . ?
C9A H51C 0.9600 . ?
C10A N1A 1.485(8) . ?
C10A C11A 1.516(9) . ?
C10A H90A 0.9700 . ?
C10A H90B 0.9700 . ?
C11A N2A 1.495(7) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11C O1C 1.275(7) . ?
C11C O2C 1.284(7) . ?
C12A N2A 1.484(7) . ?
C12A H13A 0.9600 . ?
C12A H13B 0.9600 . ?
C12A H13C 0.9600 . ?
C13A N2A 1.491(7) . ?
C13A C14A 1.501(7) . ?
C13A H47A 0.9700 . ?
C13A H47B 0.9700 . ?
C14A C19A 1.387(7) . ?
C14A C15A 1.419(8) . ?
C15A O3A 1.325(6) . ?
C15A C16A 1.415(7) . ?
C16A C17A 1.422(7) . ?
C16A C20A 1.450(8) . ?
C17A C18A 1.363(8) . ?
C17A H102 0.9300 . ?
C18A C19A 1.395(8) . ?
C18A Br2A 1.910(5) . ?
C19A H92 0.9300 . ?
C20A O4A 1.229(7) . ?
C20A H119 0.9300 . ?
N1F O3F 1.236(6) . ?
N1F O2F 1.267(7) . ?
N1F O1F 1.270(7) . ?
N1E O3E 1.220(6) . ?
N1E O1E 1.274(6) . ?
N1E O2E 1.276(6) . ?
O21C H2S 0.8200 . ?
O61C H12 0.8200 . ?

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
O3A Er1 O1A 147.16(14) . . ?
O3A Er1 O4A 75.17(14) . . ?
O1A Er1 O4A 133.46(14) . . ?
O3A Er1 O1C 80.42(14) . . ?
O1A Er1 O1C 89.52(14) . . ?
O4A Er1 O1C 78.44(14) . . ?
O3A Er1 O2A 72.19(13) . . ?
O1A Er1 O2A 75.04(13) . . ?
O4A Er1 O2A 141.01(13) . . ?
O1C Er1 O2A 75.65(13) . . ?
O3A Er1 O1E 97.83(15) . . ?
O1A Er1 O1E 77.73(14) . . ?
O4A Er1 O1E 126.84(14) . . ?
O1C Er1 O1E 153.65(14) . . ?
O2A Er1 O1E 78.79(14) . . ?
O3A Er1 O1F 135.80(14) . . ?
O1A Er1 O1F 75.72(14) . . ?
O4A Er1 O1F 73.18(15) . . ?
O1C Er1 O1F 121.51(14) . . ?
O2A Er1 O1F 145.75(13) . . ?
O1E Er1 O1F 77.91(15) . . ?
O3A Er1 O2E 73.05(13) . . ?
O1A Er1 O2E 123.77(14) . . ?
O4A Er1 O2E 75.27(14) . . ?
O1C Er1 O2E 146.47(13) . . ?
O2A Er1 O2E 113.87(13) . . ?
O1E Er1 O2E 52.95(13) . . ?
O1F Er1 O2E 69.64(14) . . ?
O3A Er1 O2F 134.96(14) . . ?
O1A Er1 O2F 67.05(14) . . ?
O4A Er1 O2F 66.60(14) . . ?
O1C Er1 O2F 69.63(14) . . ?
O2A Er1 O2F 127.77(13) . . ?
O1E Er1 O2F 123.77(15) . . ?
O1F Er1 O2F 52.34(14) . . ?
O2E Er1 O2F 116.75(14) . . ?
O3A Er1 N1E 85.44(14) . . ?
O1A Er1 N1E 100.75(14) . . ?
O4A Er1 N1E 101.15(14) . . ?
O1C Er1 N1E 165.48(14) . . ?
O2A Er1 N1E 96.96(14) . . ?
O1E Er1 N1E 26.35(13) . . ?
O1F Er1 N1E 71.48(14) . . ?
O2E Er1 N1E 26.60(13) . . ?
O2F Er1 N1E 123.80(14) . . ?
O3A Er1 N1F 141.59(14) . . ?
O1A Er1 N1F 70.11(14) . . ?
O4A Er1 N1F 66.64(14) . . ?
O1C Er1 N1F 95.51(15) . . ?
O2A Er1 N1F 144.11(13) . . ?
O1E Er1 N1F 101.51(16) . . ?
O1F Er1 N1F 26.14(15) . . ?
O2E Er1 N1F 92.85(14) . . ?
O2F Er1 N1F 26.22(14) . . ?
N1E Er1 N1F 97.62(15) . . ?
O3A Er1 Zn1 37.60(9) . . ?
O1A Er1 Zn1 110.21(10) . . ?
O4A Er1 Zn1 104.30(10) . . ?
O1C Er1 Zn1 63.90(10) . . ?
O2A Er1 Zn1 37.57(9) . . ?
O1E Er1 Zn1 98.74(11) . . ?
O1F Er1 Zn1 172.60(10) . . ?
O2E Er1 Zn1 103.05(10) . . ?
O2F Er1 Zn1 133.52(10) . . ?
N1E Er1 Zn1 102.58(10) . . ?
N1F Er1 Zn1 159.23(11) . . ?
O2C Zn1 O2A 99.54(16) . . ?
O2C Zn1 O3A 96.52(16) . . ?
O2A Zn1 O3A 82.33(15) . . ?
O2C Zn1 N2A 116.11(18) . . ?
O2A Zn1 N2A 144.10(17) . . ?
O3A Zn1 N2A 89.24(17) . . ?
O2C Zn1 N1A 100.08(18) . . ?
O2A Zn1 N1A 94.30(17) . . ?
O3A Zn1 N1A 163.40(18) . . ?
N2A Zn1 N1A 83.99(19) . . ?
O2C Zn1 Er1 87.11(12) . . ?
O2A Zn1 Er1 44.07(10) . . ?
O3A Zn1 Er1 41.85(10) . . ?
N2A Zn1 Er1 129.51(14) . . ?
N1A Zn1 Er1 138.27(13) . . ?
O1A C1A C2A 126.7(5) . . ?
O1A C1A H78 116.7 . . ?
C2A C1A H78 116.7 . . ?
C2C C1C C6C 117.6(5) . . ?
C2C C1C C11C 121.4(5) . . ?
C6C C1C C11C 121.0(5) . . ?
N1I C1I C2I 179.2(8) . . ?
N1J1 C1J C2J 169.7(16) . . ?
N1J2 C1J C2J 155.7(18) . . ?
C7A C2A C3A 121.8(5) . . ?
C7A C2A C1A 113.5(5) . . ?
C3A C2A C1A 124.5(5) . . ?
O21C C2C C3C 116.5(6) . . ?
O21C C2C C1C 122.4(5) . . ?
C3C C2C C1C 121.1(6) . . ?
C1I C2I H2S1 109.5 . . ?
C1I C2I H2S2 109.5 . . ?
H2S1 C2I H2S2 109.5 . . ?
C1I C2I H2S3 109.5 . . ?
H2S1 C2I H2S3 109.5 . . ?
H2S2 C2I H2S3 109.5 . . ?
C1J C2J H6S1 109.5 . . ?
C1J C2J H6S2 109.5 . . ?
H6S1 C2J H6S2 109.5 . . ?
C1J C2J H6S3 109.5 . . ?
H6S1 C2J H6S3 109.5 . . ?
H6S2 C2J H6S3 109.5 . . ?
O2A C3A C2A 122.4(5) . . ?
O2A C3A C4A 121.1(5) . . ?
C2A C3A C4A 116.5(5) . . ?
C4C C3C C2C 119.1(6) . . ?
C4C C3C H124 120.4 . . ?
C2C C3C H124 120.4 . . ?
C5A C4A C3A 120.8(5) . . ?
C5A C4A C8A 118.0(5) . . ?
C3A C4A C8A 121.2(5) . . ?
C3C C4C C5C 122.4(6) . . ?
C3C C4C H68 118.8 . . ?
C5C C4C H68 118.8 . . ?
C4A C5A C6A 120.9(5) . . ?
C4A C5A H60 119.5 . . ?
C6A C5A H60 119.5 . . ?
C4C C5C C6C 118.9(6) . . ?
C4C C5C H82 120.6 . . ?
C6C C5C H82 120.6 . . ?
C7A C6A C5A 120.7(5) . . ?
C7A C6A Br1A 119.2(4) . . ?
C5A C6A Br1A 120.2(4) . . ?
O61C C6C C5C 117.2(6) . . ?
O61C C6C C1C 121.9(5) . . ?
C5C C6C C1C 120.9(6) . . ?
C6A C7A C2A 119.2(5) . . ?
C6A C7A H49 120.4 . . ?
C2A C7A H49 120.4 . . ?
N1A C8A C4A 112.8(5) . . ?
N1A C8A H77A 109.0 . . ?
C4A C8A H77A 109.0 . . ?
N1A C8A H77B 109.0 . . ?
C4A C8A H77B 109.0 . . ?
H77A C8A H77B 107.8 . . ?
N1A C9A H51A 109.5 . . ?
N1A C9A H51B 109.5 . . ?
H51A C9A H51B 109.5 . . ?
N1A C9A H51C 109.5 . . ?
H51A C9A H51C 109.5 . . ?
H51B C9A H51C 109.5 . . ?
N1A C10A C11A 110.6(5) . . ?
N1A C10A H90A 109.5 . . ?
C11A C10A H90A 109.5 . . ?
N1A C10A H90B 109.5 . . ?
C11A C10A H90B 109.5 . . ?
H90A C10A H90B 108.1 . . ?
N2A C11A C10A 109.5(5) . . ?
N2A C11A H11A 109.8 . . ?
C10A C11A H11A 109.8 . . ?
N2A C11A H11B 109.8 . . ?
C10A C11A H11B 109.8 . . ?
H11A C11A H11B 108.2 . . ?
O1C C11C O2C 122.7(5) . . ?
O1C C11C C1C 118.8(5) . . ?
O2C C11C C1C 118.5(5) . . ?
N2A C12A H13A 109.5 . . ?
N2A C12A H13B 109.5 . . ?
H13A C12A H13B 109.5 . . ?
N2A C12A H13C 109.5 . . ?
H13A C12A H13C 109.5 . . ?
H13B C12A H13C 109.5 . . ?
N2A C13A C14A 112.1(4) . . ?
N2A C13A H47A 109.2 . . ?
C14A C13A H47A 109.2 . . ?
N2A C13A H47B 109.2 . . ?
C14A C13A H47B 109.2 . . ?
H47A C13A H47B 107.9 . . ?
C19A C14A C15A 120.7(5) . . ?
C19A C14A C13A 119.8(5) . . ?
C15A C14A C13A 119.4(5) . . ?
O3A C15A C16A 122.1(5) . . ?
O3A C15A C14A 120.7(5) . . ?
C16A C15A C14A 117.2(5) . . ?
C15A C16A C17A 121.3(5) . . ?
C15A C16A C20A 124.0(5) . . ?
C17A C16A C20A 114.7(5) . . ?
C18A C17A C16A 119.3(5) . . ?
C18A C17A H102 120.4 . . ?
C16A C17A H102 120.4 . . ?
C17A C18A C19A 120.9(5) . . ?
C17A C18A Br2A 119.0(4) . . ?
C19A C18A Br2A 120.1(4) . . ?
C14A C19A C18A 120.6(5) . . ?
C14A C19A H92 119.7 . . ?
C18A C19A H92 119.7 . . ?
O4A C20A C16A 126.2(5) . . ?
O4A C20A H119 116.9 . . ?
C16A C20A H119 116.9 . . ?
O3F N1F O2F 121.7(6) . . ?
O3F N1F O1F 121.5(5) . . ?
O2F N1F O1F 116.8(5) . . ?
O3F N1F Er1 176.8(4) . . ?
O2F N1F Er1 60.1(3) . . ?
O1F N1F Er1 56.8(3) . . ?
O3E N1E O1E 122.5(5) . . ?
O3E N1E O2E 122.0(5) . . ?
O1E N1E O2E 115.5(5) . . ?
O3E N1E Er1 177.4(4) . . ?
O1E N1E Er1 55.8(3) . . ?
O2E N1E Er1 59.7(3) . . ?
C12A N2A C13A 109.8(4) . . ?
C12A N2A C11A 110.7(4) . . ?
C13A N2A C11A 107.7(4) . . ?
C12A N2A Zn1 111.3(4) . . ?
C13A N2A Zn1 112.5(3) . . ?
C11A N2A Zn1 104.6(3) . . ?
C9A N1A C10A 109.1(5) . . ?
C9A N1A C8A 109.8(5) . . ?
C10A N1A C8A 109.9(5) . . ?
C9A N1A Zn1 115.3(4) . . ?
C10A N1A Zn1 107.6(4) . . ?
C8A N1A Zn1 105.0(3) . . ?
C1A O1A Er1 135.5(4) . . ?
C11C O1C Er1 141.4(4) . . ?
N1F O1F Er1 97.0(3) . . ?
N1E O1E Er1 97.8(3) . . ?
C3A O2A Zn1 122.5(3) . . ?
C3A O2A Er1 134.8(3) . . ?
Zn1 O2A Er1 98.36(14) . . ?
C11C O2C Zn1 123.8(4) . . ?
N1F O2F Er1 93.7(3) . . ?
N1E O2E Er1 93.7(3) . . ?
C15A O3A Zn1 125.0(3) . . ?
C15A O3A Er1 133.2(3) . . ?
Zn1 O3A Er1 100.55(15) . . ?
C20A O4A Er1 132.9(4) . . ?
C2C O21C H2S 109.5 . . ?
C6C O61C H12 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
O1A C1A C2A C7A -176.9(5) . . . . ?
O1A C1A C2A C3A -2.1(9) . . . . ?
C6C C1C C2C O21C -179.6(5) . . . . ?
C11C C1C C2C O21C -0.4(8) . . . . ?
C6C C1C C2C C3C 0.4(8) . . . . ?
C11C C1C C2C C3C 179.6(5) . . . . ?
C7A C2A C3A O2A -177.0(5) . . . . ?
C1A C2A C3A O2A 8.6(8) . . . . ?
C7A C2A C3A C4A 3.1(8) . . . . ?
C1A C2A C3A C4A -171.3(5) . . . . ?
O21C C2C C3C C4C 178.6(5) . . . . ?
C1C C2C C3C C4C -1.4(9) . . . . ?
O2A C3A C4A C5A 177.0(5) . . . . ?
C2A C3A C4A C5A -3.1(8) . . . . ?
O2A C3A C4A C8A -4.3(8) . . . . ?
C2A C3A C4A C8A 175.7(5) . . . . ?
C2C C3C C4C C5C 0.9(9) . . . . ?
C3A C4A C5A C6A 0.7(9) . . . . ?
C8A C4A C5A C6A -178.1(5) . . . . ?
C3C C4C C5C C6C 0.6(9) . . . . ?
C4A C5A C6A C7A 2.0(9) . . . . ?
C4A C5A C6A Br1A -179.3(4) . . . . ?
C4C C5C C6C O61C 179.4(5) . . . . ?
C4C C5C C6C C1C -1.5(9) . . . . ?
C2C C1C C6C O61C -180.0(5) . . . . ?
C11C C1C C6C O61C 0.8(9) . . . . ?
C2C C1C C6C C5C 1.0(8) . . . . ?
C11C C1C C6C C5C -178.1(5) . . . . ?
C5A C6A C7A C2A -2.0(9) . . . . ?
Br1A C6A C7A C2A 179.3(4) . . . . ?
C3A C2A C7A C6A -0.6(8) . . . . ?
C1A C2A C7A C6A 174.3(5) . . . . ?
C5A C4A C8A N1A -115.9(6) . . . . ?
C3A C4A C8A N1A 65.3(7) . . . . ?
N1A C10A C11A N2A 54.0(6) . . . . ?
C2C C1C C11C O1C -1.2(8) . . . . ?
C6C C1C C11C O1C 178.0(5) . . . . ?
C2C C1C C11C O2C -179.9(5) . . . . ?
C6C C1C C11C O2C -0.7(8) . . . . ?
N2A C13A C14A C19A 121.4(5) . . . . ?
N2A C13A C14A C15A -62.1(6) . . . . ?
C19A C14A C15A O3A -178.5(5) . . . . ?
C13A C14A C15A O3A 5.0(8) . . . . ?
C19A C14A C15A C16A 0.6(8) . . . . ?
C13A C14A C15A C16A -175.9(5) . . . . ?
O3A C15A C16A C17A 178.0(5) . . . . ?
C14A C15A C16A C17A -1.1(8) . . . . ?
O3A C15A C16A C20A 2.2(8) . . . . ?
C14A C15A C16A C20A -176.9(5) . . . . ?
C15A C16A C17A C18A 1.2(8) . . . . ?
C20A C16A C17A C18A 177.3(5) . . . . ?
C16A C17A C18A C19A -0.7(8) . . . . ?
C16A C17A C18A Br2A 179.5(4) . . . . ?
C15A C14A C19A C18A -0.2(8) . . . . ?
C13A C14A C19A C18A 176.3(5) . . . . ?
C17A C18A C19A C14A 0.3(9) . . . . ?
Br2A C18A C19A C14A -180.0(4) . . . . ?
C15A C16A C20A O4A -12.6(9) . . . . ?
C17A C16A C20A O4A 171.4(6) . . . . ?
C14A C13A N2A C12A -58.9(6) . . . . ?
C14A C13A N2A C11A -179.5(4) . . . . ?
C14A C13A N2A Zn1 65.8(5) . . . . ?
C10A C11A N2A C12A 72.8(6) . . . . ?
C10A C11A N2A C13A -167.1(4) . . . . ?
C10A C11A N2A Zn1 -47.2(5) . . . . ?
C11A C10A N1A C9A -156.6(5) . . . . ?
C11A C10A N1A C8A 83.0(6) . . . . ?
C11A C10A N1A Zn1 -30.8(6) . . . . ?
C4A C8A N1A C9A 54.8(6) . . . . ?
C4A C8A N1A C10A 174.8(5) . . . . ?
C4A C8A N1A Zn1 -69.7(5) . . . . ?
C2A C1A O1A Er1 -10.0(9) . . . . ?
O2C C11C O1C Er1 -8.0(9) . . . . ?
C1C C11C O1C Er1 173.3(4) . . . . ?
O3F N1F O1F Er1 176.8(5) . . . . ?
O2F N1F O1F Er1 -3.5(5) . . . . ?
O3E N1E O1E Er1 -177.7(5) . . . . ?
O2E N1E O1E Er1 1.6(5) . . . . ?
C2A C3A O2A Zn1 147.4(4) . . . . ?
C4A C3A O2A Zn1 -32.7(7) . . . . ?
C2A C3A O2A Er1 -3.9(8) . . . . ?
C4A C3A O2A Er1 176.0(4) . . . . ?
O1C C11C O2C Zn1 -4.6(7) . . . . ?
C1C C11C O2C Zn1 174.1(4) . . . . ?
O3F N1F O2F Er1 -176.9(5) . . . . ?
O1F N1F O2F Er1 3.4(5) . . . . ?
O3E N1E O2E Er1 177.8(5) . . . . ?
O1E N1E O2E Er1 -1.5(5) . . . . ?
C16A C15A O3A Zn1 -140.2(4) . . . . ?
C14A C15A O3A Zn1 38.8(6) . . . . ?
C16A C15A O3A Er1 24.7(7) . . . . ?
C14A C15A O3A Er1 -156.3(4) . . . . ?
C16A C20A O4A Er1 -3.5(9) . . . . ?

_refine_diff_density_max         2.989
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.201

_shelxl_version_number           2014-3


# start Validation Reply Form
_vrf_PLAT971_Compound11          
;
PROBLEM: Check Calcd Resid. Dens.  0.74A   From Er1             2.71 eA-3  
RESPONSE: This residual density can be usual when heavy atoms are
present in the structure. It appears in the surrounding area of the
lanthanide (Er1) ion, therefore, it must be its residual density.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 1858763'
_audit_update_record             
;
2018-07-27 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014


_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H64 Br4 Er2 N4 O18 Zn2, 4(C H4 O), 2(N O3)'
_chemical_formula_sum            'C62 H80 Br4 Er2 N6 O28 Zn2'
_chemical_formula_weight         2142.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0449(5)
_cell_length_b                   22.2693(10)
_cell_length_c                   28.4885(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.500(2)
_cell_angle_gamma                90
_cell_volume                     7641.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    76318
_cell_measurement_theta_min      2.205
_cell_measurement_theta_max      28.775

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    none
_exptl_crystal_F_000             4216
_exptl_transmission_factor_min   0.000
_exptl_transmission_factor_max   0.000
_exptl_absorpt_coefficient_mu    4.968
_exptl_absorpt_correction_type   'multi scan'
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            76306
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         28.775
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19612
_reflns_number_gt                15322
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+78.4636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19612
_refine_ls_number_parameters     958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.25004(2) 0.78500(2) 0.24020(2) 0.01334(6) Uani 1 1 d . . . . .
Er2 Er 0.45804(2) 0.80246(2) 0.14746(2) 0.01210(6) Uani 1 1 d . . . . .
Zn1 Zn 0.16215(6) 0.64969(3) 0.27165(3) 0.02011(16) Uani 1 1 d . . . . .
Zn2 Zn 0.55803(6) 0.68102(3) 0.09509(3) 0.01661(15) Uani 1 1 d . . . . .
C1A C 0.3634(6) 0.8155(3) 0.3448(2) 0.0246(15) Uani 1 1 d . . . . .
H47 H 0.388882 0.845470 0.364895 0.029 Uiso 1 1 calc R U . . .
C1B C 0.3423(5) 0.8534(3) 0.0480(2) 0.0215(14) Uani 1 1 d . . . . .
H58 H 0.316562 0.886881 0.031668 0.026 Uiso 1 1 calc R U . . .
C1C C -0.0712(5) 0.7734(4) 0.3301(2) 0.0260(16) Uani 1 1 d . . . . .
C1D C 0.7879(5) 0.8201(3) 0.0644(2) 0.0210(14) Uani 1 1 d . . . . .
C1E C 0.2349(9) 0.9411(4) 0.2617(5) 0.066(3) Uani 1 1 d . . . . .
H20H H 0.175194 0.950794 0.282425 0.099 Uiso 1 1 calc R U . . .
H20I H 0.244295 0.973104 0.239431 0.099 Uiso 1 1 calc R U . . .
H20C H 0.302226 0.936078 0.279527 0.099 Uiso 1 1 calc R U . . .
C1F C 0.5011(8) 0.9370(3) 0.2048(3) 0.041(2) Uani 1 1 d . . . . .
H37A H 0.475600 0.913432 0.230831 0.062 Uiso 1 1 calc R U . . .
H37B H 0.460952 0.974175 0.203663 0.062 Uiso 1 1 calc R U . . .
H37C H 0.578963 0.945070 0.208700 0.062 Uiso 1 1 calc R U . . .
C1G C 0.5687(7) 0.9820(4) 0.0593(3) 0.0355(18) Uani 1 1 d . . . . .
H44A H 0.642190 0.976422 0.071858 0.053 Uiso 1 1 calc R U . . .
H44B H 0.568435 1.015799 0.038294 0.053 Uiso 1 1 calc R U . . .
H44C H 0.546373 0.946632 0.042438 0.053 Uiso 1 1 calc R U . . .
C1H C 0.2253(8) 1.0403(5) 0.0331(3) 0.052(3) Uani 1 1 d . . . . .
H1S1 H 0.185943 1.063779 0.055763 0.078 Uiso 1 1 calc R U . . .
H1S2 H 0.173229 1.021249 0.012197 0.078 Uiso 1 1 calc R U . . .
H1S3 H 0.273636 1.065890 0.015457 0.078 Uiso 1 1 calc R U . . .
C1I C 0.1117(11) 0.9406(6) 0.4022(4) 0.077(4) Uani 1 1 d . . . . .
H8S1 H 0.129518 0.969382 0.426191 0.116 Uiso 1 1 calc R U . . .
H8S2 H 0.178815 0.922705 0.390842 0.116 Uiso 1 1 calc R U . . .
H8S3 H 0.064764 0.909948 0.414990 0.116 Uiso 1 1 calc R U . . .
C1J C 0.1903(8) 0.4823(5) 0.0450(4) 0.063(3) Uani 1 1 d . . . . .
H3S1 H 0.185939 0.499190 0.075958 0.094 Uiso 1 1 calc R U . . .
H3S2 H 0.148632 0.445608 0.043805 0.094 Uiso 1 1 calc R U . . .
H3S3 H 0.160188 0.510253 0.022620 0.094 Uiso 1 1 calc R U . . .
C2A C 0.3902(5) 0.7538(3) 0.3573(2) 0.0190(13) Uani 1 1 d . . . . .
C2B C 0.3143(5) 0.7959(3) 0.0288(2) 0.0177(13) Uani 1 1 d . . . . .
C2C C -0.0918(6) 0.8350(4) 0.3294(3) 0.0338(18) Uani 1 1 d . . . . .
C2D C 0.8187(5) 0.8753(3) 0.0839(2) 0.0249(15) Uani 1 1 d . . . . .
C3A C 0.3513(5) 0.7036(3) 0.3309(2) 0.0172(13) Uani 1 1 d . . . . .
C3B C 0.3573(5) 0.7407(3) 0.0465(2) 0.0158(12) Uani 1 1 d . . . . .
C3C C -0.1810(7) 0.8586(5) 0.3544(3) 0.052(3) Uani 1 1 d . . . . .
H9A H -0.196718 0.899451 0.352967 0.063 Uiso 1 1 calc R U . . .
C3D C 0.9134(6) 0.9053(4) 0.0681(3) 0.0340(18) Uani 1 1 d . . . . .
H68 H 0.934497 0.941758 0.081367 0.041 Uiso 1 1 calc R U . . .
C4A C 0.3833(5) 0.6458(3) 0.3475(2) 0.0215(14) Uani 1 1 d . . . . .
C4B C 0.3293(5) 0.6870(3) 0.0234(2) 0.0180(13) Uani 1 1 d . . . . .
C4C C -0.2455(8) 0.8211(6) 0.3810(4) 0.061(3) Uani 1 1 d . . . . .
H13A H -0.304079 0.836926 0.398090 0.073 Uiso 1 1 calc R U . . .
C4D C 0.9752(6) 0.8799(4) 0.0326(3) 0.043(2) Uani 1 1 d . . . . .
H61 H 1.037814 0.899997 0.021877 0.051 Uiso 1 1 calc R U . . .
C5A C 0.4474(5) 0.6399(3) 0.3883(2) 0.0241(14) Uani 1 1 d . . . . .
H46 H 0.466347 0.601850 0.399147 0.029 Uiso 1 1 calc R U . . .
C5B C 0.2576(5) 0.6889(3) -0.0161(2) 0.0230(14) Uani 1 1 d . . . . .
H48 H 0.238382 0.653413 -0.031360 0.028 Uiso 1 1 calc R U . . .
C5C C -0.2248(7) 0.7607(5) 0.3827(3) 0.051(3) Uani 1 1 d . . . . .
H8A H -0.268651 0.736174 0.401337 0.061 Uiso 1 1 calc R U . . .
C5D C 0.9462(6) 0.8255(4) 0.0124(3) 0.040(2) Uani 1 1 d . . . . .
H60 H 0.988707 0.809278 -0.011516 0.048 Uiso 1 1 calc R U . . .
C6A C 0.4833(5) 0.6901(3) 0.4130(2) 0.0251(15) Uani 1 1 d . . . . .
C6B C 0.2158(5) 0.7430(3) -0.0324(2) 0.0230(14) Uani 1 1 d . . . . .
C6C C -0.1389(6) 0.7355(5) 0.3568(3) 0.039(2) Uani 1 1 d . . . . .
H80 H -0.126583 0.694318 0.357317 0.047 Uiso 1 1 calc R U . . .
C6D C 0.8533(6) 0.7957(4) 0.0284(3) 0.0351(18) Uani 1 1 d . . . . .
H31 H 0.833735 0.758940 0.015240 0.042 Uiso 1 1 calc R U . . .
C7A C 0.4564(5) 0.7461(3) 0.3978(2) 0.0226(14) Uani 1 1 d . . . . .
H30 H 0.481715 0.779525 0.414312 0.027 Uiso 1 1 calc R U . . .
C7B C 0.2435(5) 0.7959(3) -0.0114(2) 0.0203(13) Uani 1 1 d . . . . .
H43 H 0.216167 0.831963 -0.023254 0.024 Uiso 1 1 calc R U . . .
C8A C 0.3522(6) 0.5904(3) 0.3209(3) 0.0262(15) Uani 1 1 d . . . . .
H70A H 0.382283 0.555692 0.337183 0.031 Uiso 1 1 calc R U . . .
H70B H 0.386009 0.592011 0.290126 0.031 Uiso 1 1 calc R U . . .
C8B C 0.3706(6) 0.6279(3) 0.0413(3) 0.0259(15) Uani 1 1 d . . . . .
H74A H 0.341819 0.621288 0.072604 0.031 Uiso 1 1 calc R U . . .
H74B H 0.342435 0.596139 0.021206 0.031 Uiso 1 1 calc R U . . .
C9A C 0.1753(7) 0.5812(4) 0.3616(3) 0.039(2) Uani 1 1 d . . . . .
H49A H 0.099165 0.569243 0.357921 0.059 Uiso 1 1 calc R U . . .
H49B H 0.178544 0.620491 0.375448 0.059 Uiso 1 1 calc R U . . .
H49C H 0.213168 0.553085 0.381698 0.059 Uiso 1 1 calc R U . . .
C9B C 0.5426(6) 0.6413(4) -0.0024(2) 0.0316(17) Uani 1 1 d . . . . .
H2M1 H 0.507281 0.618835 -0.027075 0.047 Uiso 1 1 calc R U . . .
H2M2 H 0.620663 0.632541 -0.001848 0.047 Uiso 1 1 calc R U . . .
H2M3 H 0.531769 0.683460 -0.007776 0.047 Uiso 1 1 calc R U . . .
C10A C 0.2096(7) 0.5253(3) 0.2900(3) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.216582 0.492061 0.311900 0.046 Uiso 1 1 calc R U . . .
H23B H 0.264688 0.520059 0.265739 0.046 Uiso 1 1 calc R U . . .
C10B C 0.5265(7) 0.5618(3) 0.0559(3) 0.0295(16) Uani 1 1 d . . . . .
H20A H 0.525974 0.536846 0.028017 0.035 Uiso 1 1 calc R U . . .
H20B H 0.473318 0.545405 0.077823 0.035 Uiso 1 1 calc R U . . .
C11A C 0.0935(8) 0.5250(4) 0.2680(3) 0.042(2) Uani 1 1 d . . . . .
H77A H 0.083517 0.488764 0.249453 0.050 Uiso 1 1 calc R U . . .
H77B H 0.038140 0.525106 0.292477 0.050 Uiso 1 1 calc R U . . .
C11B C 0.6420(6) 0.5614(3) 0.0781(2) 0.0284(16) Uani 1 1 d . . . . .
H1A1 H 0.658899 0.521332 0.089467 0.034 Uiso 1 1 calc R U . . .
H1A2 H 0.696481 0.571883 0.054633 0.034 Uiso 1 1 calc R U . . .
C11C C 0.0220(5) 0.7465(3) 0.3029(2) 0.0196(13) Uani 1 1 d . . . . .
C11D C 0.6915(5) 0.7859(3) 0.0817(2) 0.0198(13) Uani 1 1 d . . . . .
C12A C -0.0407(6) 0.5892(4) 0.2287(3) 0.0349(18) Uani 1 1 d . . . . .
H1M1 H -0.072345 0.554742 0.213353 0.052 Uiso 1 1 calc R U . . .
H1M2 H -0.050132 0.623881 0.209085 0.052 Uiso 1 1 calc R U . . .
H1M3 H -0.077377 0.595658 0.258063 0.052 Uiso 1 1 calc R U . . .
C12B C 0.7666(6) 0.6143(4) 0.1301(3) 0.0331(17) Uani 1 1 d . . . . .
H3M1 H 0.799962 0.576699 0.138835 0.050 Uiso 1 1 calc R U . . .
H3M2 H 0.771689 0.641800 0.155922 0.050 Uiso 1 1 calc R U . . .
H3M3 H 0.804914 0.630643 0.103559 0.050 Uiso 1 1 calc R U . . .
C13A C 0.1361(6) 0.5688(3) 0.1918(3) 0.0288(16) Uani 1 1 d . . . . .
H50A H 0.214815 0.563353 0.198013 0.035 Uiso 1 1 calc R U . . .
H50B H 0.108254 0.532119 0.177647 0.035 Uiso 1 1 calc R U . . .
C13B C 0.5858(6) 0.5804(3) 0.1583(2) 0.0262(15) Uani 1 1 d . . . . .
H56A H 0.614167 0.540871 0.166139 0.031 Uiso 1 1 calc R U . . .
H56B H 0.508434 0.576029 0.149266 0.031 Uiso 1 1 calc R U . . .
C14A C 0.1213(6) 0.6192(3) 0.1578(2) 0.0209(13) Uani 1 1 d . . . . .
C14B C 0.5932(5) 0.6199(3) 0.2014(2) 0.0223(14) Uani 1 1 d . . . . .
C15A C 0.1547(5) 0.6777(3) 0.1679(2) 0.0181(13) Uani 1 1 d . . . . .
C15B C 0.5602(5) 0.6805(3) 0.2010(2) 0.0181(13) Uani 1 1 d . . . . .
C16A C 0.1429(5) 0.7223(3) 0.1330(2) 0.0174(12) Uani 1 1 d . . . . .
C16B C 0.5681(5) 0.7137(3) 0.2434(2) 0.0180(13) Uani 1 1 d . . . . .
C17A C 0.0947(5) 0.7082(3) 0.0894(2) 0.0203(13) Uani 1 1 d . . . . .
H42 H 0.086424 0.737749 0.066533 0.024 Uiso 1 1 calc R U . . .
C17B C 0.6091(5) 0.6870(3) 0.2842(2) 0.0187(13) Uani 1 1 d . . . . .
H54 H 0.614075 0.709127 0.311808 0.022 Uiso 1 1 calc R U . . .
C18A C 0.0600(5) 0.6509(3) 0.0806(2) 0.0218(14) Uani 1 1 d . . . . .
C18B C 0.6421(5) 0.6278(3) 0.2838(2) 0.0210(13) Uani 1 1 d . . . . .
C19A C 0.0731(6) 0.6058(3) 0.1141(2) 0.0234(14) Uani 1 1 d . . . . .
H14 H 0.049933 0.566851 0.107474 0.028 Uiso 1 1 calc R U . . .
C19B C 0.6350(6) 0.5943(3) 0.2429(2) 0.0222(14) Uani 1 1 d . . . . .
H27 H 0.658063 0.554468 0.242911 0.027 Uiso 1 1 calc R U . . .
C20A C 0.1734(5) 0.7870(3) 0.1433(2) 0.0166(12) Uani 1 1 d . . . . .
H99 H 0.149900 0.815900 0.114600 0.025 Uiso 1 1 d . U . . .
C20B C 0.5350(5) 0.7790(3) 0.2435(2) 0.0167(12) Uani 1 1 d . . . . .
C21A C -0.0110(5) 0.8054(4) 0.1764(3) 0.0313(17) Uani 1 1 d . . . . .
H1H1 H -0.030578 0.823867 0.146987 0.047 Uiso 1 1 calc R U . . .
H1H2 H -0.046364 0.826553 0.201510 0.047 Uiso 1 1 calc R U . . .
H1H3 H -0.035188 0.764325 0.176260 0.047 Uiso 1 1 calc R U . . .
C21B C 0.7182(6) 0.8123(5) 0.2208(3) 0.053(3) Uani 1 1 d . . . . .
H2H1 H 0.729487 0.823560 0.253060 0.080 Uiso 1 1 calc R U . . .
H2H2 H 0.754559 0.840761 0.200856 0.080 Uiso 1 1 calc R U . . .
H2H3 H 0.748530 0.773046 0.215659 0.080 Uiso 1 1 calc R U . . .
N1A N 0.2297(5) 0.5824(3) 0.3149(2) 0.0277(13) Uani 1 1 d . . . . .
N1B N 0.4937(5) 0.6245(3) 0.04306(19) 0.0220(12) Uani 1 1 d . . . . .
N1K N 0.4311(8) 0.4501(4) 0.1454(3) 0.061(2) Uani 1 1 d . . . . .
N1L N 0.1098(6) 0.9620(3) 0.1421(2) 0.0327(14) Uani 1 1 d . . . . .
N2A N 0.0782(5) 0.5788(3) 0.2373(2) 0.0281(13) Uani 1 1 d . . . . .
N2B N 0.6489(5) 0.6045(3) 0.1176(2) 0.0229(12) Uani 1 1 d . . . . .
O1A O 0.3100(4) 0.8313(2) 0.31016(16) 0.0252(10) Uani 1 1 d . . . . .
O1B O 0.3971(4) 0.8630(2) 0.08398(16) 0.0204(9) Uani 1 1 d . . . . .
O1C O 0.0846(4) 0.7828(2) 0.28025(16) 0.0238(10) Uani 1 1 d . . . . .
O1D O 0.6251(4) 0.8137(2) 0.10898(16) 0.0218(10) Uani 1 1 d . . . . .
O1E O 0.2101(4) 0.8875(2) 0.23757(19) 0.0320(12) Uani 1 1 d . . . . .
H16 H 0.167831 0.900328 0.216755 0.048 Uiso 1 1 d . U . . .
O1F O 0.4833(4) 0.9048(2) 0.16250(15) 0.0231(10) Uani 1 1 d . . . . .
H9 H 0.486186 0.928893 0.140665 0.035 Uiso 1 1 d . U . . .
O1G O 0.4935(4) 0.9928(2) 0.09659(18) 0.0308(11) Uani 1 1 d . . . . .
H10 H 0.430093 0.995313 0.085999 0.046 Uiso 1 1 calc R U . . .
O1H O 0.2890(5) 0.9959(3) 0.0565(2) 0.0413(14) Uani 1 1 d . . . . .
H1S H 0.249024 0.976929 0.074276 0.062 Uiso 1 1 calc R U . . .
O1I O 0.0552(7) 0.9700(3) 0.3644(3) 0.0615(19) Uani 1 1 d . . . . .
H8S H 0.043023 0.945751 0.343289 0.092 Uiso 1 1 calc R U . . .
O1J O 0.2988(5) 0.4708(3) 0.0346(2) 0.0518(17) Uani 1 1 d . . . . .
H3S H 0.328313 0.464573 0.061963 0.078 Uiso 1 1 d . U . . .
O1K O 0.4626(9) 0.4299(4) 0.1086(3) 0.093(3) Uani 1 1 d . . . . .
O1L O 0.1920(5) 0.9343(3) 0.1273(3) 0.0522(18) Uani 1 1 d . . . . .
O2A O 0.2899(4) 0.70860(19) 0.29269(15) 0.0179(9) Uani 1 1 d . . . . .
O2B O 0.4238(3) 0.7400(2) 0.08356(14) 0.0162(9) Uani 1 1 d . . . . .
O2C O 0.0373(4) 0.6908(2) 0.30352(17) 0.0271(11) Uani 1 1 d . . . . .
O2D O 0.6777(4) 0.7322(2) 0.06928(16) 0.0226(10) Uani 1 1 d . . . . .
O2K O 0.3539(7) 0.4880(4) 0.1443(4) 0.086(3) Uani 1 1 d . . . . .
O2L O 0.0739(5) 1.0068(2) 0.1213(2) 0.0367(13) Uani 1 1 d . . . . .
O3A O 0.1955(3) 0.6923(2) 0.21084(14) 0.0167(9) Uani 1 1 d . . . . .
O3B O 0.5231(3) 0.70628(19) 0.16109(14) 0.0169(9) Uani 1 1 d . . . . .
O3K O 0.4764(11) 0.4342(6) 0.1816(4) 0.139(5) Uani 1 1 d . . . . .
O3L O 0.0654(6) 0.9437(3) 0.1782(2) 0.060(2) Uani 1 1 d . . . . .
O21A O 0.2793(3) 0.79321(19) 0.16025(14) 0.0144(8) Uani 1 1 d . . . . .
O21B O 0.4301(3) 0.78890(19) 0.22664(14) 0.0135(8) Uani 1 1 d . . . . .
O21C O -0.0299(5) 0.8748(3) 0.3043(2) 0.0401(14) Uani 1 1 d . . . . .
H10A H 0.020624 0.856917 0.291256 0.060 Uiso 1 1 calc R U . . .
O21D O 0.7602(4) 0.9027(2) 0.11875(18) 0.0304(12) Uani 1 1 d . . . . .
H7A H 0.697491 0.888444 0.119696 0.046 Uiso 1 1 calc R U . . .
O22A O 0.1062(3) 0.8076(2) 0.18279(15) 0.0184(9) Uani 1 1 d . . . . .
O22B O 0.6031(3) 0.8117(2) 0.21044(15) 0.0170(9) Uani 1 1 d . . . . .
Br1A Br 0.57253(6) 0.67867(4) 0.46784(2) 0.03235(17) Uani 1 1 d . . . . .
Br1B Br 0.11710(6) 0.74175(4) -0.08483(2) 0.03166(17) Uani 1 1 d . . . . .
Br2A Br -0.01019(7) 0.63194(4) 0.02209(3) 0.03420(18) Uani 1 1 d . . . . .
Br2B Br 0.70224(7) 0.59048(4) 0.33832(3) 0.03241(17) Uani 1 1 d . . . . .
H28A H 0.552(6) 0.793(4) 0.273(3) 0.03(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O21B 2.208(4) . ?
Er1 O1C 2.305(4) . ?
Er1 O2A 2.313(4) . ?
Er1 O21A 2.315(4) . ?
Er1 O3A 2.319(4) . ?
Er1 O1E 2.333(5) . ?
Er1 O1A 2.352(5) . ?
Er1 O22A 2.425(4) . ?
Er1 C20A 2.904(6) . ?
Er1 Zn1 3.3195(8) . ?
Er1 Er2 3.6774(4) . ?
Er2 O21A 2.197(4) . ?
Er2 O21B 2.303(4) . ?
Er2 O3B 2.313(4) . ?
Er2 O1D 2.314(4) . ?
Er2 O2B 2.325(4) . ?
Er2 O1F 2.339(5) . ?
Er2 O1B 2.368(4) . ?
Er2 O22B 2.502(4) . ?
Er2 C20B 2.929(6) . ?
Er2 Zn2 3.3201(8) . ?
Zn1 O2C 1.987(5) . ?
Zn1 O3A 2.019(4) . ?
Zn1 N1A 2.100(6) . ?
Zn1 O2A 2.105(4) . ?
Zn1 N2A 2.110(6) . ?
Zn2 O2D 1.984(5) . ?
Zn2 O3B 2.011(4) . ?
Zn2 N1B 2.088(6) . ?
Zn2 O2B 2.108(4) . ?
Zn2 N2B 2.121(6) . ?
C1A O1A 1.226(8) . ?
C1A C2A 1.454(10) . ?
C1B O1B 1.233(8) . ?
C1B C2B 1.430(9) . ?
C1C C2C 1.394(12) . ?
C1C C6C 1.402(10) . ?
C1C C11C 1.495(9) . ?
C1D C2D 1.399(10) . ?
C1D C6D 1.408(10) . ?
C1D C11D 1.476(9) . ?
C1E O1E 1.409(10) . ?
C1F O1F 1.417(8) . ?
C1G O1G 1.424(9) . ?
C1H O1H 1.413(10) . ?
C1I O1I 1.427(12) . ?
C1J O1J 1.366(11) . ?
C2A C7A 1.407(9) . ?
C2A C3A 1.425(9) . ?
C2B C7B 1.422(9) . ?
C2B C3B 1.424(9) . ?
C2C O21C 1.363(10) . ?
C2C C3C 1.397(10) . ?
C2D O21D 1.364(9) . ?
C2D C3D 1.399(10) . ?
C3A O2A 1.316(7) . ?
C3A C4A 1.423(9) . ?
C3B O2B 1.319(7) . ?
C3B C4B 1.405(9) . ?
C3C C4C 1.374(15) . ?
C3D C4D 1.383(12) . ?
C4A C5A 1.396(9) . ?
C4A C8A 1.494(10) . ?
C4B C5B 1.414(9) . ?
C4B C8B 1.495(9) . ?
C4C C5C 1.368(15) . ?
C4D C5D 1.384(13) . ?
C5A C6A 1.386(10) . ?
C5B C6B 1.385(10) . ?
C5C C6C 1.393(12) . ?
C5D C6D 1.383(10) . ?
C6A C7A 1.359(10) . ?
C6A Br1A 1.905(7) . ?
C6B C7B 1.362(10) . ?
C6B Br1B 1.901(6) . ?
C8A N1A 1.495(9) . ?
C8B N1B 1.485(9) . ?
C9A N1A 1.489(10) . ?
C9B N1B 1.475(9) . ?
C10A N1A 1.476(10) . ?
C10A C11A 1.528(12) . ?
C10B N1B 1.496(9) . ?
C10B C11B 1.523(10) . ?
C11A N2A 1.494(10) . ?
C11B N2B 1.480(8) . ?
C11C O2C 1.255(8) . ?
C11C O1C 1.283(8) . ?
C11D O2D 1.258(8) . ?
C11D O1D 1.279(8) . ?
C12A N2A 1.469(9) . ?
C12B N2B 1.475(9) . ?
C13A C14A 1.493(9) . ?
C13A N2A 1.495(10) . ?
C13B N2B 1.493(9) . ?
C13B C14B 1.512(10) . ?
C14A C15A 1.393(9) . ?
C14A C19A 1.400(9) . ?
C14B C19B 1.402(9) . ?
C14B C15B 1.406(9) . ?
C15A O3A 1.353(7) . ?
C15A C16A 1.414(9) . ?
C15B O3B 1.347(7) . ?
C15B C16B 1.419(9) . ?
C16A C17A 1.402(9) . ?
C16A C20A 1.514(9) . ?
C16B C17B 1.392(9) . ?
C16B C20B 1.507(9) . ?
C17A C18A 1.365(10) . ?
C17B C18B 1.377(9) . ?
C18A C19A 1.394(10) . ?
C18A Br2A 1.910(6) . ?
C18B C19B 1.386(9) . ?
C18B Br2B 1.899(6) . ?
C20A O21A 1.367(7) . ?
C20A O22A 1.466(7) . ?
C20B O21B 1.366(7) . ?
C20B O22B 1.452(7) . ?
C21A O22A 1.423(7) . ?
C21B O22B 1.415(8) . ?
N1K O1K 1.207(11) . ?
N1K O3K 1.215(12) . ?
N1K O2K 1.255(12) . ?
N1L O3L 1.231(8) . ?
N1L O2L 1.237(8) . ?
N1L O1L 1.243(8) . ?

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
O21B Er1 O1C 160.40(16) . . ?
O21B Er1 O2A 86.75(15) . . ?
O1C Er1 O2A 80.79(16) . . ?
O21B Er1 O21A 70.53(14) . . ?
O1C Er1 O21A 128.92(15) . . ?
O2A Er1 O21A 131.43(15) . . ?
O21B Er1 O3A 104.32(15) . . ?
O1C Er1 O3A 85.20(16) . . ?
O2A Er1 O3A 68.61(15) . . ?
O21A Er1 O3A 76.14(15) . . ?
O21B Er1 O1E 99.11(18) . . ?
O1C Er1 O1E 81.83(18) . . ?
O2A Er1 O1E 141.43(17) . . ?
O21A Er1 O1E 85.65(17) . . ?
O3A Er1 O1E 143.23(17) . . ?
O21B Er1 O1A 80.57(16) . . ?
O1C Er1 O1A 81.39(17) . . ?
O2A Er1 O1A 73.39(16) . . ?
O21A Er1 O1A 138.67(16) . . ?
O3A Er1 O1A 141.21(16) . . ?
O1E Er1 O1A 70.13(17) . . ?
O21B Er1 O22A 124.81(14) . . ?
O1C Er1 O22A 73.90(15) . . ?
O2A Er1 O22A 137.04(15) . . ?
O21A Er1 O22A 55.52(13) . . ?
O3A Er1 O22A 75.10(15) . . ?
O1E Er1 O22A 68.27(17) . . ?
O1A Er1 O22A 133.87(16) . . ?
O21B Er1 C20A 97.90(15) . . ?
O1C Er1 C20A 101.66(16) . . ?
O2A Er1 C20A 133.49(17) . . ?
O21A Er1 C20A 27.51(14) . . ?
O3A Er1 C20A 65.41(17) . . ?
O1E Er1 C20A 83.75(18) . . ?
O1A Er1 C20A 153.11(18) . . ?
O22A Er1 C20A 30.27(14) . . ?
O21B Er1 Zn1 113.51(11) . . ?
O1C Er1 Zn1 64.41(12) . . ?
O2A Er1 Zn1 38.98(11) . . ?
O21A Er1 Zn1 112.88(11) . . ?
O3A Er1 Zn1 36.85(10) . . ?
O1E Er1 Zn1 146.14(14) . . ?
O1A Er1 Zn1 105.40(12) . . ?
O22A Er1 Zn1 98.20(11) . . ?
C20A Er1 Zn1 99.84(13) . . ?
O21B Er1 Er2 36.26(10) . . ?
O1C Er1 Er2 162.76(12) . . ?
O2A Er1 Er2 113.79(11) . . ?
O21A Er1 Er2 34.35(9) . . ?
O3A Er1 Er2 91.58(10) . . ?
O1E Er1 Er2 90.85(14) . . ?
O1A Er1 Er2 110.88(12) . . ?
O22A Er1 Er2 88.89(10) . . ?
C20A Er1 Er2 61.84(11) . . ?
Zn1 Er1 Er2 120.713(16) . . ?
O21A Er2 O21B 70.94(14) . . ?
O21A Er2 O3B 102.51(15) . . ?
O21B Er2 O3B 76.49(14) . . ?
O21A Er2 O1D 161.20(16) . . ?
O21B Er2 O1D 127.84(15) . . ?
O3B Er2 O1D 83.39(16) . . ?
O21A Er2 O2B 84.61(15) . . ?
O21B Er2 O2B 131.45(15) . . ?
O3B Er2 O2B 68.60(15) . . ?
O1D Er2 O2B 80.97(15) . . ?
O21A Er2 O1F 100.78(16) . . ?
O21B Er2 O1F 88.18(15) . . ?
O3B Er2 O1F 145.97(16) . . ?
O1D Er2 O1F 82.48(16) . . ?
O2B Er2 O1F 138.43(15) . . ?
O21A Er2 O1B 83.23(15) . . ?
O21B Er2 O1B 140.86(15) . . ?
O3B Er2 O1B 139.32(15) . . ?
O1D Er2 O1B 80.89(16) . . ?
O2B Er2 O1B 71.99(15) . . ?
O1F Er2 O1B 67.88(16) . . ?
O21A Er2 O22B 124.63(14) . . ?
O21B Er2 O22B 54.25(13) . . ?
O3B Er2 O22B 73.89(15) . . ?
O1D Er2 O22B 74.10(15) . . ?
O2B Er2 O22B 136.81(14) . . ?
O1F Er2 O22B 72.50(15) . . ?
O1B Er2 O22B 135.28(15) . . ?
O21A Er2 C20B 97.52(16) . . ?
O21B Er2 C20B 27.03(14) . . ?
O3B Er2 C20B 64.78(17) . . ?
O1D Er2 C20B 101.12(16) . . ?
O2B Er2 C20B 132.66(17) . . ?
O1F Er2 C20B 87.89(17) . . ?
O1B Er2 C20B 155.35(17) . . ?
O22B Er2 C20B 29.71(15) . . ?
O21A Er2 Zn2 110.98(11) . . ?
O21B Er2 Zn2 112.95(10) . . ?
O3B Er2 Zn2 36.60(10) . . ?
O1D Er2 Zn2 63.57(12) . . ?
O2B Er2 Zn2 39.06(10) . . ?
O1F Er2 Zn2 146.02(12) . . ?
O1B Er2 Zn2 103.42(11) . . ?
O22B Er2 Zn2 97.81(10) . . ?
C20B Er2 Zn2 99.30(13) . . ?
O21A Er2 Er1 36.49(11) . . ?
O21B Er2 Er1 34.54(9) . . ?
O3B Er2 Er1 90.78(10) . . ?
O1D Er2 Er1 162.31(12) . . ?
O2B Er2 Er1 112.45(10) . . ?
O1F Er2 Er1 93.42(11) . . ?
O1B Er2 Er1 113.60(11) . . ?
O22B Er2 Er1 88.25(9) . . ?
C20B Er2 Er1 61.42(11) . . ?
Zn2 Er2 Er1 119.264(15) . . ?
O2C Zn1 O3A 109.42(19) . . ?
O2C Zn1 N1A 110.6(2) . . ?
O3A Zn1 N1A 139.5(2) . . ?
O2C Zn1 O2A 97.88(19) . . ?
O3A Zn1 O2A 78.50(17) . . ?
N1A Zn1 O2A 90.0(2) . . ?
O2C Zn1 N2A 101.2(2) . . ?
O3A Zn1 N2A 93.0(2) . . ?
N1A Zn1 N2A 85.4(2) . . ?
O2A Zn1 N2A 160.8(2) . . ?
O2C Zn1 Er1 87.11(15) . . ?
O3A Zn1 Er1 43.54(12) . . ?
N1A Zn1 Er1 133.12(16) . . ?
O2A Zn1 Er1 43.71(11) . . ?
N2A Zn1 Er1 134.94(16) . . ?
O2D Zn2 O3B 110.14(19) . . ?
O2D Zn2 N1B 110.4(2) . . ?
O3B Zn2 N1B 138.9(2) . . ?
O2D Zn2 O2B 98.22(18) . . ?
O3B Zn2 O2B 78.74(16) . . ?
N1B Zn2 O2B 89.18(19) . . ?
O2D Zn2 N2B 101.4(2) . . ?
O3B Zn2 N2B 93.09(19) . . ?
N1B Zn2 N2B 85.3(2) . . ?
O2B Zn2 N2B 160.3(2) . . ?
O2D Zn2 Er2 88.06(13) . . ?
O3B Zn2 Er2 43.29(12) . . ?
N1B Zn2 Er2 132.53(15) . . ?
O2B Zn2 Er2 44.04(11) . . ?
N2B Zn2 Er2 134.97(15) . . ?
O1A C1A C2A 125.7(6) . . ?
O1B C1B C2B 126.5(6) . . ?
C2C C1C C6C 119.7(7) . . ?
C2C C1C C11C 121.4(6) . . ?
C6C C1C C11C 118.9(7) . . ?
C2D C1D C6D 118.7(6) . . ?
C2D C1D C11D 121.8(6) . . ?
C6D C1D C11D 119.4(7) . . ?
C7A C2A C3A 121.2(6) . . ?
C7A C2A C1A 116.0(6) . . ?
C3A C2A C1A 122.8(6) . . ?
C7B C2B C3B 119.9(6) . . ?
C7B C2B C1B 116.4(6) . . ?
C3B C2B C1B 123.6(6) . . ?
O21C C2C C1C 123.3(6) . . ?
O21C C2C C3C 116.7(8) . . ?
C1C C2C C3C 120.0(8) . . ?
O21D C2D C1D 123.0(6) . . ?
O21D C2D C3D 116.7(7) . . ?
C1D C2D C3D 120.4(7) . . ?
O2A C3A C4A 120.1(6) . . ?
O2A C3A C2A 123.3(6) . . ?
C4A C3A C2A 116.6(6) . . ?
O2B C3B C4B 120.4(6) . . ?
O2B C3B C2B 120.6(6) . . ?
C4B C3B C2B 119.0(6) . . ?
C4C C3C C2C 119.6(10) . . ?
C4D C3D C2D 119.2(8) . . ?
C5A C4A C3A 120.5(6) . . ?
C5A C4A C8A 118.7(6) . . ?
C3A C4A C8A 120.8(6) . . ?
C3B C4B C5B 119.3(6) . . ?
C3B C4B C8B 120.8(6) . . ?
C5B C4B C8B 119.8(6) . . ?
C5C C4C C3C 120.9(9) . . ?
C3D C4D C5D 121.7(7) . . ?
C6A C5A C4A 121.0(7) . . ?
C6B C5B C4B 120.7(6) . . ?
C4C C5C C6C 120.9(9) . . ?
C6D C5D C4D 119.1(8) . . ?
C7A C6A C5A 120.4(6) . . ?
C7A C6A Br1A 121.0(6) . . ?
C5A C6A Br1A 118.7(5) . . ?
C7B C6B C5B 121.2(6) . . ?
C7B C6B Br1B 120.5(5) . . ?
C5B C6B Br1B 118.2(5) . . ?
C5C C6C C1C 118.9(9) . . ?
C5D C6D C1D 121.0(8) . . ?
C6A C7A C2A 120.3(7) . . ?
C6B C7B C2B 119.8(6) . . ?
C4A C8A N1A 113.5(6) . . ?
N1B C8B C4B 112.6(6) . . ?
N1A C10A C11A 110.3(7) . . ?
N1B C10B C11B 110.2(6) . . ?
N2A C11A C10A 110.2(6) . . ?
N2B C11B C10B 110.9(5) . . ?
O2C C11C O1C 122.9(6) . . ?
O2C C11C C1C 120.0(6) . . ?
O1C C11C C1C 117.1(6) . . ?
O2D C11D O1D 123.4(6) . . ?
O2D C11D C1D 119.9(6) . . ?
O1D C11D C1D 116.7(6) . . ?
C14A C13A N2A 113.4(6) . . ?
N2B C13B C14B 113.3(6) . . ?
C15A C14A C19A 120.1(6) . . ?
C15A C14A C13A 122.3(6) . . ?
C19A C14A C13A 117.6(6) . . ?
C19B C14B C15B 119.7(6) . . ?
C19B C14B C13B 117.7(6) . . ?
C15B C14B C13B 122.5(6) . . ?
O3A C15A C14A 121.1(6) . . ?
O3A C15A C16A 120.0(6) . . ?
C14A C15A C16A 118.9(6) . . ?
O3B C15B C14B 120.4(6) . . ?
O3B C15B C16B 121.1(6) . . ?
C14B C15B C16B 118.5(6) . . ?
C17A C16A C15A 120.4(6) . . ?
C17A C16A C20A 118.9(6) . . ?
C15A C16A C20A 120.6(6) . . ?
C17B C16B C15B 120.5(6) . . ?
C17B C16B C20B 120.2(6) . . ?
C15B C16B C20B 119.3(5) . . ?
C18A C17A C16A 119.7(6) . . ?
C18B C17B C16B 120.2(6) . . ?
C17A C18A C19A 121.0(6) . . ?
C17A C18A Br2A 119.9(5) . . ?
C19A C18A Br2A 119.0(5) . . ?
C17B C18B C19B 120.4(6) . . ?
C17B C18B Br2B 121.3(5) . . ?
C19B C18B Br2B 118.3(5) . . ?
C18A C19A C14A 119.9(6) . . ?
C18B C19B C14B 120.6(6) . . ?
O21A C20A O22A 102.5(5) . . ?
O21A C20A C16A 113.0(5) . . ?
O22A C20A C16A 108.2(5) . . ?
O21A C20A Er1 51.5(3) . . ?
O22A C20A Er1 56.5(3) . . ?
C16A C20A Er1 104.2(4) . . ?
O21B C20B O22B 102.5(4) . . ?
O21B C20B C16B 113.5(5) . . ?
O22B C20B C16B 109.4(5) . . ?
O21B C20B Er2 50.0(3) . . ?
O22B C20B Er2 58.6(3) . . ?
C16B C20B Er2 104.6(4) . . ?
C10A N1A C9A 110.0(6) . . ?
C10A N1A C8A 108.4(6) . . ?
C9A N1A C8A 110.0(6) . . ?
C10A N1A Zn1 105.8(4) . . ?
C9A N1A Zn1 111.5(5) . . ?
C8A N1A Zn1 111.0(4) . . ?
C9B N1B C8B 111.4(6) . . ?
C9B N1B C10B 110.2(6) . . ?
C8B N1B C10B 108.4(6) . . ?
C9B N1B Zn2 108.8(4) . . ?
C8B N1B Zn2 110.9(4) . . ?
C10B N1B Zn2 107.1(4) . . ?
O1K N1K O3K 119.1(12) . . ?
O1K N1K O2K 117.9(11) . . ?
O3K N1K O2K 123.0(12) . . ?
O3L N1L O2L 120.9(7) . . ?
O3L N1L O1L 118.2(7) . . ?
O2L N1L O1L 120.8(7) . . ?
C12A N2A C11A 109.8(6) . . ?
C12A N2A C13A 109.9(6) . . ?
C11A N2A C13A 109.3(6) . . ?
C12A N2A Zn1 115.0(5) . . ?
C11A N2A Zn1 105.9(4) . . ?
C13A N2A Zn1 106.7(4) . . ?
C12B N2B C11B 109.1(5) . . ?
C12B N2B C13B 111.1(6) . . ?
C11B N2B C13B 109.4(6) . . ?
C12B N2B Zn2 116.6(5) . . ?
C11B N2B Zn2 105.4(4) . . ?
C13B N2B Zn2 105.0(4) . . ?
C1A O1A Er1 135.4(5) . . ?
C1B O1B Er2 134.1(4) . . ?
C11C O1C Er1 140.9(4) . . ?
C11D O1D Er2 141.8(4) . . ?
C1E O1E Er1 140.5(6) . . ?
C1F O1F Er2 131.8(4) . . ?
C3A O2A Zn1 125.9(4) . . ?
C3A O2A Er1 135.2(4) . . ?
Zn1 O2A Er1 97.31(17) . . ?
C3B O2B Zn2 126.3(4) . . ?
C3B O2B Er2 136.2(4) . . ?
Zn2 O2B Er2 96.90(16) . . ?
C11C O2C Zn1 124.1(4) . . ?
C11D O2D Zn2 122.4(4) . . ?
C15A O3A Zn1 126.0(4) . . ?
C15A O3A Er1 129.8(4) . . ?
Zn1 O3A Er1 99.61(17) . . ?
C15B O3B Zn2 126.9(4) . . ?
C15B O3B Er2 130.2(4) . . ?
Zn2 O3B Er2 100.11(17) . . ?
C20A O21A Er2 149.7(4) . . ?
C20A O21A Er1 101.0(3) . . ?
Er2 O21A Er1 109.16(17) . . ?
C20B O21B Er1 147.0(4) . . ?
C20B O21B Er2 102.9(3) . . ?
Er1 O21B Er2 109.19(16) . . ?
C21A O22A C20A 116.4(5) . . ?
C21A O22A Er1 141.4(4) . . ?
C20A O22A Er1 93.3(3) . . ?
C21B O22B C20B 115.3(5) . . ?
C21B O22B Er2 145.9(5) . . ?
C20B O22B Er2 91.7(3) . . ?

_refine_diff_density_max         2.441
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.190

# start Validation Reply Form
_vrf_PLAT971_Compound8           
;
PROBLEM: Check Calcd Resid. Dens.  0.79A   From Er1             2.51 eA-3  
RESPONSE: This residual density is usually found when heavy atoms are
present in the structure. Being located close to the lanthanide (Er1) ion,
it may be assumed that the residual density belongs to its electron cloud. 
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
