# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_MA10
_database_code_depnum_ccdc_archive 'CCDC 1913022'
loop_
_audit_author_name
_audit_author_address
'Adel BEGHIDJA'
;Universite Freres Mentouri Constantine
Algeria
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-07-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Cl Dy N3 O11 Zn, H2 O'
_chemical_formula_sum            'C26 H29 Cl Dy N3 O12 Zn'
_chemical_formula_weight         838.84
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.764(2)
_cell_length_b                   14.599(5)
_cell_length_c                   23.079(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.124(15)
_cell_angle_gamma                90
_cell_volume                     2952.3(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6239
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.66
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.573
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0720 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.8368.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18007
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.728
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5737
_reflns_number_total             7034
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+0.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(N1) = Uanis(C9)
Uanis(C10B) = Uanis(C10A)
4. Others
 Sof(H9AA)=Sof(H9AB)=Sof(C10B)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(H9BC)=Sof(H9BD)=Sof(C10A)=Sof(H10A)=Sof(H10B)=FVAR(1)
5.a Free rotating group:
 O2W(H2WA,H2WB)
5.b Rotating group:
 O1W(H1WA,H1WB)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9BC,H9BD), C9(H9AA,H9AB), C10A(H10A,H10B), C10B(H10C,H10D)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C23(H23), C24(H24), C25(H25)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.26044(2) 0.60625(2) 0.30085(2) 0.02896(6) Uani 1 1 d . . . . .
Zn1 Zn 0.27046(4) 0.72572(3) 0.42955(2) 0.03212(10) Uani 1 1 d . . . . .
Cl1 Cl 0.18719(11) 0.86677(7) 0.40330(5) 0.0456(2) Uani 1 1 d . . . . .
O1 O -0.0431(3) 0.58063(18) 0.30664(11) 0.0392(6) Uani 1 1 d . . . . .
O1W O 0.1690(3) 0.75492(19) 0.28401(13) 0.0494(7) Uani 1 1 d . . . . .
H1WA H 0.114960 0.772177 0.312495 0.074 Uiso 1 1 d GR . . . .
H1WB H 0.106253 0.754206 0.255156 0.074 Uiso 1 1 d GR . . . .
O2 O 0.1394(3) 0.63250(17) 0.38733(10) 0.0333(5) Uani 1 1 d . . . . .
O3 O 0.4118(2) 0.68454(16) 0.36472(10) 0.0323(5) Uani 1 1 d . . . . .
O4 O 0.4844(3) 0.70875(19) 0.25818(11) 0.0430(6) Uani 1 1 d . . . . .
O5 O 0.4509(3) 0.51700(18) 0.25187(11) 0.0409(6) Uani 1 1 d . . . . .
O6 O 0.1867(3) 0.59713(18) 0.20933(11) 0.0409(6) Uani 1 1 d . . . . .
O7 O 0.0029(3) 0.6217(2) 0.12007(13) 0.0552(8) Uani 1 1 d . . . . .
O8 O 0.1784(3) 0.44762(18) 0.31739(13) 0.0451(6) Uani 1 1 d . . . . .
O9 O 0.3693(3) 0.4835(2) 0.37118(13) 0.0494(7) Uani 1 1 d . . . . .
O10 O 0.2609(4) 0.3509(2) 0.38093(15) 0.0599(8) Uani 1 1 d . . . . .
N1 N 0.1828(4) 0.6779(2) 0.50522(14) 0.0513(7) Uani 1 1 d . . . . .
N2 N 0.4614(4) 0.7357(2) 0.48046(14) 0.0464(8) Uani 1 1 d . . . . .
N3 N 0.2701(3) 0.4254(2) 0.35733(14) 0.0383(7) Uani 1 1 d . . . . .
C1 C -0.1364(5) 0.5457(4) 0.2606(2) 0.0589(12) Uani 1 1 d . . . . .
H1A H -0.085266 0.553559 0.224542 0.088 Uiso 1 1 calc GR . . . .
H1B H -0.231596 0.578334 0.259255 0.088 Uiso 1 1 calc GR . . . .
H1C H -0.155491 0.481807 0.266949 0.088 Uiso 1 1 calc GR . . . .
C2 C -0.1003(4) 0.5753(2) 0.36205(17) 0.0341(8) Uani 1 1 d . . . . .
C3 C -0.2439(4) 0.5458(3) 0.3768(2) 0.0424(9) Uani 1 1 d . . . . .
H3 H -0.312330 0.526042 0.348168 0.051 Uiso 1 1 calc R . . . .
C4 C -0.2867(4) 0.5458(3) 0.4347(2) 0.0496(11) Uani 1 1 d . . . . .
H4 H -0.383702 0.526005 0.444463 0.060 Uiso 1 1 calc R . . . .
C5 C -0.1889(4) 0.5741(3) 0.4764(2) 0.0462(10) Uani 1 1 d . . . . .
H5 H -0.218769 0.572584 0.514806 0.055 Uiso 1 1 calc R . . . .
C6 C -0.0423(4) 0.6059(2) 0.46318(17) 0.0357(8) Uani 1 1 d . . . . .
C7 C 0.0035(4) 0.6065(2) 0.40484(16) 0.0301(7) Uani 1 1 d . . . . .
C8 C 0.0589(5) 0.6331(3) 0.51107(17) 0.0438(9) Uani 1 1 d . . . . .
H8 H 0.031383 0.616699 0.548376 0.053 Uiso 1 1 calc R . . . .
C9 C 0.2766(5) 0.6999(3) 0.55542(17) 0.0513(7) Uani 1 1 d . U . . .
H9BC H 0.301066 0.643679 0.575949 0.062 Uiso 0.440(9) 1 calc R . P A 2
H9BD H 0.217913 0.738140 0.581184 0.062 Uiso 0.440(9) 1 calc R . P A 2
H9AA H 0.249156 0.760019 0.569826 0.062 Uiso 0.560(9) 1 calc R . P A 1
H9AB H 0.258934 0.655577 0.585861 0.062 Uiso 0.560(9) 1 calc R . P A 1
C10A C 0.4299(12) 0.7509(8) 0.5412(5) 0.0454(15) Uani 0.440(9) 1 d . . P A 2
H10A H 0.419845 0.815987 0.548786 0.054 Uiso 0.440(9) 1 calc R . P A 2
H10B H 0.512816 0.727191 0.565275 0.054 Uiso 0.440(9) 1 calc R . P A 2
C10B C 0.4292(9) 0.6992(6) 0.5411(3) 0.0454(15) Uani 0.560(9) 1 d . . P A 1
H10C H 0.466831 0.636812 0.543923 0.054 Uiso 0.560(9) 1 calc R . P A 1
H10D H 0.485886 0.735717 0.569262 0.054 Uiso 0.560(9) 1 calc R . P A 1
C11 C 0.5950(4) 0.7537(3) 0.46186(19) 0.0457(10) Uani 1 1 d . . . . .
H11 H 0.673082 0.760956 0.489329 0.055 Uiso 1 1 calc R . . . .
C12 C 0.6338(4) 0.7636(2) 0.40182(18) 0.0376(8) Uani 1 1 d . . . . .
C13 C 0.7723(4) 0.8059(3) 0.3871(2) 0.0498(11) Uani 1 1 d . . . . .
H13 H 0.838933 0.824428 0.416714 0.060 Uiso 1 1 calc R . . . .
C14 C 0.8121(4) 0.8206(3) 0.3311(2) 0.0549(12) Uani 1 1 d . . . . .
H14 H 0.902420 0.851084 0.323151 0.066 Uiso 1 1 calc R . . . .
C15 C 0.7188(4) 0.7903(3) 0.2862(2) 0.0478(10) Uani 1 1 d . . . . .
H15 H 0.745571 0.799994 0.247862 0.057 Uiso 1 1 calc R . . . .
C16 C 0.5853(4) 0.7453(2) 0.29913(17) 0.0363(8) Uani 1 1 d . . . . .
C17 C 0.5405(3) 0.7308(2) 0.35646(16) 0.0308(7) Uani 1 1 d . . . . .
C18 C 0.4869(6) 0.7475(4) 0.2019(2) 0.0748(16) Uani 1 1 d . . . . .
H18A H 0.399706 0.726492 0.179798 0.112 Uiso 1 1 calc GR . . . .
H18B H 0.578502 0.729072 0.182965 0.112 Uiso 1 1 calc GR . . . .
H18C H 0.484022 0.813035 0.204763 0.112 Uiso 1 1 calc GR . . . .
C19 C 0.4708(4) 0.4999(3) 0.19968(18) 0.0404(8) Uani 1 1 d . . . . .
H19 H 0.559711 0.468375 0.191036 0.049 Uiso 1 1 calc R . . . .
C20 C 0.3739(4) 0.5229(2) 0.15179(16) 0.0360(8) Uani 1 1 d . . . . .
C21 C 0.2325(4) 0.5673(2) 0.15942(15) 0.0332(7) Uani 1 1 d . . . . .
C22 C 0.1394(4) 0.5786(3) 0.10954(17) 0.0390(8) Uani 1 1 d . . . . .
C23 C 0.1856(5) 0.5502(3) 0.05569(17) 0.0465(9) Uani 1 1 d . . . . .
H23 H 0.120864 0.558243 0.023695 0.056 Uiso 1 1 calc R . . . .
C24 C 0.3271(5) 0.5098(3) 0.04848(18) 0.0530(11) Uani 1 1 d . . . . .
H24 H 0.358108 0.492614 0.011748 0.064 Uiso 1 1 calc R . . . .
C25 C 0.4203(5) 0.4955(3) 0.09538(18) 0.0470(10) Uani 1 1 d . . . . .
H25 H 0.514746 0.467715 0.090712 0.056 Uiso 1 1 calc R . . . .
C26 C -0.1068(6) 0.6268(4) 0.0741(2) 0.0709(15) Uani 1 1 d . . . . .
H26A H -0.065217 0.660815 0.042523 0.106 Uiso 1 1 calc GR . . . .
H26B H -0.196847 0.656951 0.087482 0.106 Uiso 1 1 calc GR . . . .
H26C H -0.132413 0.566074 0.061298 0.106 Uiso 1 1 calc GR . . . .
O2W O 0.0462(4) 0.7945(3) 0.18174(16) 0.0786(11) Uani 1 1 d . . . . .
H2WA H -0.019354 0.837376 0.180546 0.118 Uiso 1 1 d G . . . .
H2WB H 0.030133 0.757995 0.153638 0.118 Uiso 1 1 d G . . . .


_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 O1 2.692(2) . ?
Dy1 O1W 2.343(3) . ?
Dy1 O2 2.310(2) . ?
Dy1 O3 2.272(2) . ?
Dy1 O4 2.672(2) . ?
Dy1 O5 2.416(2) . ?
Dy1 O6 2.201(3) . ?
Dy1 O8 2.457(3) . ?
Dy1 O9 2.588(3) . ?
Zn1 Cl1 2.2634(12) . ?
Zn1 O2 2.019(2) . ?
Zn1 O3 2.051(2) . ?
Zn1 N1 2.045(4) . ?
Zn1 N2 2.031(3) . ?
O1 C1 1.422(5) . ?
O1 C2 1.385(4) . ?
O1W H1WA 0.8557 . ?
O1W H1WB 0.8555 . ?
O2 C7 1.321(4) . ?
O3 C17 1.332(4) . ?
O4 C16 1.388(5) . ?
O4 C18 1.417(5) . ?
O5 C19 1.246(5) . ?
O6 C21 1.303(4) . ?
O7 C22 1.378(5) . ?
O7 C26 1.419(5) . ?
O8 N3 1.254(4) . ?
O9 N3 1.251(4) . ?
O10 N3 1.219(4) . ?
N1 C8 1.276(5) . ?
N1 C9 1.444(5) . ?
N2 C10A 1.451(11) . ?
N2 C10B 1.529(9) . ?
N2 C11 1.282(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.379(5) . ?
C2 C7 1.405(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.340(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.405(5) . ?
C6 C7 1.412(5) . ?
C6 C8 1.459(6) . ?
C8 H8 0.9300 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 C10A 1.577(12) . ?
C9 C10B 1.384(9) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.440(6) . ?
C12 C13 1.409(5) . ?
C12 C17 1.400(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(5) . ?
C16 C17 1.404(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.421(5) . ?
C20 C21 1.412(5) . ?
C20 C25 1.429(5) . ?
C21 C22 1.408(5) . ?
C22 C23 1.378(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(6) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8490 . ?

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
O1W Dy1 O1 78.58(9) . . ?
O1W Dy1 O4 70.82(10) . . ?
O1W Dy1 O5 131.23(10) . . ?
O1W Dy1 O8 143.00(10) . . ?
O1W Dy1 O9 150.02(10) . . ?
O2 Dy1 O1 60.62(8) . . ?
O2 Dy1 O1W 80.12(10) . . ?
O2 Dy1 O4 125.35(8) . . ?
O2 Dy1 O5 145.76(9) . . ?
O2 Dy1 O8 83.19(9) . . ?
O2 Dy1 O9 75.10(9) . . ?
O3 Dy1 O1 127.04(8) . . ?
O3 Dy1 O1W 80.50(9) . . ?
O3 Dy1 O2 68.16(8) . . ?
O3 Dy1 O4 62.20(8) . . ?
O3 Dy1 O5 100.08(8) . . ?
O3 Dy1 O8 122.84(9) . . ?
O3 Dy1 O9 74.83(9) . . ?
O4 Dy1 O1 146.09(8) . . ?
O5 Dy1 O1 129.85(8) . . ?
O5 Dy1 O4 67.06(9) . . ?
O5 Dy1 O8 76.78(9) . . ?
O5 Dy1 O9 70.75(9) . . ?
O6 Dy1 O1 76.55(9) . . ?
O6 Dy1 O1W 78.69(10) . . ?
O6 Dy1 O2 135.07(9) . . ?
O6 Dy1 O3 144.09(10) . . ?
O6 Dy1 O4 83.35(10) . . ?
O6 Dy1 O5 73.20(9) . . ?
O6 Dy1 O8 90.62(10) . . ?
O6 Dy1 O9 131.13(9) . . ?
O8 Dy1 O1 64.46(8) . . ?
O8 Dy1 O4 143.57(9) . . ?
O8 Dy1 O9 49.83(8) . . ?
O9 Dy1 O1 103.00(9) . . ?
O9 Dy1 O4 110.78(9) . . ?
O2 Zn1 Cl1 107.86(8) . . ?
O2 Zn1 O3 78.24(9) . . ?
O2 Zn1 N1 87.83(12) . . ?
O2 Zn1 N2 141.44(12) . . ?
O3 Zn1 Cl1 105.51(8) . . ?
N1 Zn1 Cl1 114.52(11) . . ?
N1 Zn1 O3 139.94(13) . . ?
N2 Zn1 Cl1 110.32(11) . . ?
N2 Zn1 O3 86.60(11) . . ?
N2 Zn1 N1 81.36(14) . . ?
C1 O1 Dy1 124.5(2) . . ?
C2 O1 Dy1 115.44(19) . . ?
C2 O1 C1 117.1(3) . . ?
Dy1 O1W H1WA 109.8 . . ?
Dy1 O1W H1WB 109.3 . . ?
H1WA O1W H1WB 104.1 . . ?
Zn1 O2 Dy1 105.21(10) . . ?
C7 O2 Dy1 130.4(2) . . ?
C7 O2 Zn1 123.6(2) . . ?
Zn1 O3 Dy1 105.53(9) . . ?
C17 O3 Dy1 130.4(2) . . ?
C17 O3 Zn1 118.8(2) . . ?
C16 O4 Dy1 115.3(2) . . ?
C16 O4 C18 116.7(3) . . ?
C18 O4 Dy1 125.9(2) . . ?
C19 O5 Dy1 132.2(2) . . ?
C21 O6 Dy1 141.2(2) . . ?
C22 O7 C26 118.0(4) . . ?
N3 O8 Dy1 100.0(2) . . ?
N3 O9 Dy1 93.7(2) . . ?
C8 N1 Zn1 126.9(3) . . ?
C8 N1 C9 120.1(4) . . ?
C9 N1 Zn1 113.1(3) . . ?
C10A N2 Zn1 113.6(4) . . ?
C10B N2 Zn1 109.9(3) . . ?
C11 N2 Zn1 124.6(3) . . ?
C11 N2 C10A 119.0(5) . . ?
C11 N2 C10B 124.3(4) . . ?
O9 N3 O8 116.3(3) . . ?
O10 N3 O8 120.8(3) . . ?
O10 N3 O9 122.8(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 112.9(3) . . ?
C3 C2 O1 126.5(4) . . ?
C3 C2 C7 120.6(4) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 C8 118.1(4) . . ?
C7 C6 C8 122.7(3) . . ?
O2 C7 C2 116.9(3) . . ?
O2 C7 C6 124.6(3) . . ?
C2 C7 C6 118.4(3) . . ?
N1 C8 C6 124.4(4) . . ?
N1 C8 H8 117.8 . . ?
C6 C8 H8 117.8 . . ?
N1 C9 H9BC 108.7 . . ?
N1 C9 H9BD 108.7 . . ?
N1 C9 H9AA 109.6 . . ?
N1 C9 H9AB 109.6 . . ?
N1 C9 C10A 114.4(5) . . ?
H9BC C9 H9BD 107.6 . . ?
H9AA C9 H9AB 108.1 . . ?
C10A C9 H9BC 108.7 . . ?
C10A C9 H9BD 108.7 . . ?
C10B C9 N1 110.1(5) . . ?
C10B C9 H9AA 109.6 . . ?
C10B C9 H9AB 109.6 . . ?
N2 C10A C9 107.9(6) . . ?
N2 C10A H10A 110.1 . . ?
N2 C10A H10B 110.1 . . ?
C9 C10A H10A 110.1 . . ?
C9 C10A H10B 110.1 . . ?
H10A C10A H10B 108.4 . . ?
N2 C10B H10C 108.7 . . ?
N2 C10B H10D 108.7 . . ?
C9 C10B N2 114.3(5) . . ?
C9 C10B H10C 108.7 . . ?
C9 C10B H10D 108.7 . . ?
H10C C10B H10D 107.6 . . ?
N2 C11 H11 117.4 . . ?
N2 C11 C12 125.3(3) . . ?
C12 C11 H11 117.4 . . ?
C13 C12 C11 119.8(4) . . ?
C17 C12 C11 122.6(3) . . ?
C17 C12 C13 117.6(4) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
O4 C16 C17 113.4(3) . . ?
C15 C16 O4 124.5(4) . . ?
C15 C16 C17 122.0(4) . . ?
O3 C17 C12 123.4(3) . . ?
O3 C17 C16 117.7(3) . . ?
C12 C17 C16 118.9(3) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C19 H19 116.1 . . ?
O5 C19 C20 127.7(3) . . ?
C20 C19 H19 116.1 . . ?
C19 C20 C25 117.8(3) . . ?
C21 C20 C19 121.6(3) . . ?
C21 C20 C25 120.5(3) . . ?
O6 C21 C20 123.4(3) . . ?
O6 C21 C22 120.0(3) . . ?
C22 C21 C20 116.6(3) . . ?
O7 C22 C21 113.6(3) . . ?
O7 C22 C23 124.6(4) . . ?
C23 C22 C21 121.7(4) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H2WA O2W H2WB 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C2 C3 -167.1(3) . . . . ?
Dy1 O1 C2 C7 14.8(4) . . . . ?
Dy1 O2 C7 C2 -15.7(4) . . . . ?
Dy1 O2 C7 C6 162.6(2) . . . . ?
Dy1 O3 C17 C12 -169.6(2) . . . . ?
Dy1 O3 C17 C16 9.1(4) . . . . ?
Dy1 O4 C16 C15 171.5(3) . . . . ?
Dy1 O4 C16 C17 -7.3(4) . . . . ?
Dy1 O5 C19 C20 -6.3(6) . . . . ?
Dy1 O6 C21 C20 0.6(6) . . . . ?
Dy1 O6 C21 C22 -179.4(3) . . . . ?
Dy1 O8 N3 O9 -4.3(3) . . . . ?
Dy1 O8 N3 O10 175.5(3) . . . . ?
Dy1 O9 N3 O8 4.0(3) . . . . ?
Dy1 O9 N3 O10 -175.7(3) . . . . ?
Zn1 O2 C7 C2 152.9(2) . . . . ?
Zn1 O2 C7 C6 -28.7(4) . . . . ?
Zn1 O3 C17 C12 40.3(4) . . . . ?
Zn1 O3 C17 C16 -141.1(2) . . . . ?
Zn1 N1 C8 C6 1.5(6) . . . . ?
Zn1 N1 C9 C10A -3.2(6) . . . . ?
Zn1 N1 C9 C10B -33.9(6) . . . . ?
Zn1 N2 C10A C9 32.9(8) . . . . ?
Zn1 N2 C10B C9 -22.7(7) . . . . ?
Zn1 N2 C11 C12 -4.5(6) . . . . ?
O1 C2 C3 C4 -178.8(3) . . . . ?
O1 C2 C7 O2 -2.6(4) . . . . ?
O1 C2 C7 C6 179.0(3) . . . . ?
O4 C16 C17 O3 0.6(4) . . . . ?
O4 C16 C17 C12 179.3(3) . . . . ?
O5 C19 C20 C21 -2.8(6) . . . . ?
O5 C19 C20 C25 -179.7(4) . . . . ?
O6 C21 C22 O7 -0.5(5) . . . . ?
O6 C21 C22 C23 178.2(4) . . . . ?
O7 C22 C23 C24 177.9(4) . . . . ?
N1 C9 C10A N2 -18.8(9) . . . . ?
N1 C9 C10B N2 36.7(8) . . . . ?
N2 C11 C12 C13 163.7(4) . . . . ?
N2 C11 C12 C17 -17.8(6) . . . . ?
C1 O1 C2 C3 -5.4(5) . . . . ?
C1 O1 C2 C7 176.6(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C2 C7 O2 179.2(3) . . . . ?
C3 C2 C7 C6 0.8(5) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C7 -1.1(6) . . . . ?
C4 C5 C6 C8 -178.3(4) . . . . ?
C5 C6 C7 O2 -178.1(3) . . . . ?
C5 C6 C7 C2 0.2(5) . . . . ?
C5 C6 C8 N1 -167.0(4) . . . . ?
C7 C2 C3 C4 -0.8(5) . . . . ?
C7 C6 C8 N1 15.9(6) . . . . ?
C8 N1 C9 C10A 177.0(6) . . . . ?
C8 N1 C9 C10B 146.4(5) . . . . ?
C8 C6 C7 O2 -1.1(5) . . . . ?
C8 C6 C7 C2 177.2(3) . . . . ?
C9 N1 C8 C6 -178.8(4) . . . . ?
C10A N2 C11 C12 -164.1(6) . . . . ?
C10B N2 C11 C12 161.9(5) . . . . ?
C11 N2 C10A C9 -165.3(5) . . . . ?
C11 N2 C10B C9 169.2(5) . . . . ?
C11 C12 C13 C14 -177.2(4) . . . . ?
C11 C12 C17 O3 -2.9(5) . . . . ?
C11 C12 C17 C16 178.5(3) . . . . ?
C12 C13 C14 C15 -2.8(6) . . . . ?
C13 C12 C17 O3 175.6(3) . . . . ?
C13 C12 C17 C16 -3.0(5) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C14 C15 C16 O4 -177.7(3) . . . . ?
C14 C15 C16 C17 1.0(6) . . . . ?
C15 C16 C17 O3 -178.2(3) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C17 C12 C13 C14 4.2(6) . . . . ?
C18 O4 C16 C15 -24.1(6) . . . . ?
C18 O4 C16 C17 157.1(4) . . . . ?
C19 C20 C21 O6 6.1(5) . . . . ?
C19 C20 C21 C22 -174.0(3) . . . . ?
C19 C20 C25 C24 175.3(4) . . . . ?
C20 C21 C22 O7 179.6(3) . . . . ?
C20 C21 C22 C23 -1.8(5) . . . . ?
C21 C20 C25 C24 -1.6(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C23 C24 C25 C20 -0.8(6) . . . . ?
C25 C20 C21 O6 -177.1(3) . . . . ?
C25 C20 C21 C22 2.8(5) . . . . ?
C26 O7 C22 C21 -172.7(4) . . . . ?
C26 O7 C22 C23 8.7(6) . . . . ?

_olex2_submission_original_sample_id MA10
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_MA10                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  

RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
Most of those missing strong reflections appeared to be very strong and were 
treated as overflows.
;
# 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_ma56
_database_code_depnum_ccdc_archive 'CCDC 1913023'
loop_
_audit_author_name
_audit_author_address
'Adel BEGHIDJA'
;Universite Freres Mentouri Constantine
Algeria
;
_audit_update_record             
;
2019-04-30 deposited with the CCDC.	2019-07-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Cl Er N3 O11 Zn, H2 O'
_chemical_formula_sum            'C26 H29 Cl Er N3 O12 Zn'
_chemical_formula_weight         843.60
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.7916(5)
_cell_length_b                   14.7051(7)
_cell_length_c                   22.9881(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.723(2)
_cell_angle_gamma                90
_cell_volume                     2971.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.110
_cell_measurement_theta_min      2.699
_shelx_estimated_absorpt_T_max   0.704
_shelx_estimated_absorpt_T_min   0.584
_exptl_absorpt_coefficient_mu    3.769
_exptl_absorpt_correction_T_max  0.7212
_exptl_absorpt_correction_T_min  0.5155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1400 before and 0.1154 after correction.
The Ratio of minimum to maximum transmission is 0.7148.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.1054
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34543
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         3.214
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6862
_reflns_number_total             9047
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.712
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         9047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0755P)²+0.0923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: H9AA(0.5) H9AB(0.5) H9BC(0.5) H9BD(0.5) C10A(0.5) H10A(0.5)
 H10B(0.5) C10B(0.5) H10C(0.5) H10D(0.5)
3.a Free rotating group:
 O2W(H2WA,H2WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD), C10A(H10A,H10B), C10B(H10C,H10D)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C23(H23), C24(H24), C25(H25)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.25841(2) 0.10678(2) 0.30104(2) 0.03188(10) Uani 1 1 d . . . . .
Zn1 Zn 0.27010(7) 0.22580(4) 0.42888(3) 0.03808(16) Uani 1 1 d . . . . .
Cl1 Cl 0.18599(19) 0.36687(10) 0.40292(8) 0.0523(4) Uani 1 1 d . . . . .
O1 O -0.0435(4) 0.0804(3) 0.30563(18) 0.0414(8) Uani 1 1 d . . . . .
O1W O 0.1653(5) 0.2527(3) 0.2842(2) 0.0509(10) Uani 1 1 d . . . . .
H1WA H 0.143235 0.302487 0.303501 0.076 Uiso 1 1 d GR . . . .
H1WB H 0.136056 0.265147 0.248481 0.076 Uiso 1 1 d GR . . . .
O2 O 0.1395(4) 0.1317(3) 0.38664(17) 0.0375(8) Uani 1 1 d . . . . .
O3 O 0.4110(4) 0.1837(2) 0.36403(16) 0.0359(8) Uani 1 1 d . . . . .
O4 O 0.4807(5) 0.2103(3) 0.25627(18) 0.0454(9) Uani 1 1 d . . . . .
O5 O 0.1865(5) 0.0982(3) 0.21008(19) 0.0449(9) Uani 1 1 d . . . . .
O6 O 0.4494(4) 0.0199(3) 0.25358(18) 0.0432(9) Uani 1 1 d . . . . .
O7 O 0.0028(5) 0.1227(3) 0.1199(2) 0.0603(12) Uani 1 1 d . . . . .
O8 O 0.3657(5) -0.0144(3) 0.3720(2) 0.0518(10) Uani 1 1 d . . . . .
O9 O 0.1779(5) -0.0495(3) 0.3173(2) 0.0462(9) Uani 1 1 d . . . . .
O10 O 0.2607(6) -0.1464(3) 0.3806(2) 0.0620(12) Uani 1 1 d . . . . .
N1 N 0.1814(6) 0.1773(3) 0.5039(2) 0.0455(11) Uani 1 1 d . . . . .
N2 N 0.4629(6) 0.2337(4) 0.4797(2) 0.0529(13) Uani 1 1 d . . . . .
N3 N 0.2699(5) -0.0727(3) 0.3575(2) 0.0401(10) Uani 1 1 d . . . . .
C1 C -0.1364(7) 0.0457(5) 0.2594(3) 0.0610(18) Uani 1 1 d . . . . .
H1A H -0.218175 0.087276 0.251413 0.091 Uiso 1 1 calc GR . . . .
H1B H -0.177341 -0.012249 0.270413 0.091 Uiso 1 1 calc GR . . . .
H1C H -0.076102 0.038558 0.225125 0.091 Uiso 1 1 calc GR . . . .
C2 C -0.1005(6) 0.0753(3) 0.3614(3) 0.0364(11) Uani 1 1 d . . . . .
C3 C -0.2444(6) 0.0453(4) 0.3753(3) 0.0492(15) Uani 1 1 d . . . . .
H3 H -0.311319 0.024672 0.346557 0.059 Uiso 1 1 calc R . . . .
C4 C -0.2874(7) 0.0468(4) 0.4345(3) 0.0519(16) Uani 1 1 d . . . . .
H4 H -0.385233 0.028895 0.444237 0.062 Uiso 1 1 calc R . . . .
C5 C -0.1922(7) 0.0731(4) 0.4763(3) 0.0520(16) Uani 1 1 d . . . . .
H5 H -0.222293 0.070529 0.514943 0.062 Uiso 1 1 calc R . . . .
C6 C -0.0425(7) 0.1055(3) 0.4625(3) 0.0389(12) Uani 1 1 d . . . . .
C7 C 0.0031(6) 0.1053(3) 0.4045(3) 0.0328(10) Uani 1 1 d . . . . .
C8 C 0.0585(8) 0.1330(4) 0.5106(2) 0.0448(13) Uani 1 1 d . . . . .
H8 H 0.031102 0.117154 0.548150 0.054 Uiso 1 1 calc R . . . .
C9 C 0.2782(11) 0.1995(6) 0.5544(3) 0.075(2) Uani 1 1 d . . . . .
H9AA H 0.297730 0.143858 0.575826 0.090 Uiso 0.5 1 calc R . P A 1
H9AB H 0.221514 0.239636 0.579629 0.090 Uiso 0.5 1 calc R . P A 1
H9BC H 0.254866 0.260486 0.567683 0.090 Uiso 0.5 1 calc R . P B 2
H9BD H 0.257071 0.157573 0.585803 0.090 Uiso 0.5 1 calc R . P B 2
C10A C 0.433(2) 0.2451(14) 0.5415(7) 0.063(4) Uani 0.5 1 d . . P C 1
H10A H 0.429802 0.309201 0.551342 0.076 Uiso 0.5 1 calc R . P C 1
H10B H 0.513482 0.216693 0.564518 0.076 Uiso 0.5 1 calc R . P C 1
C10B C 0.4368(19) 0.1942(10) 0.5400(7) 0.051(4) Uani 0.5 1 d . . P C 2
H10C H 0.469593 0.131247 0.540847 0.061 Uiso 0.5 1 calc R . P C 2
H10D H 0.496648 0.227662 0.568512 0.061 Uiso 0.5 1 calc R . P C 2
C11 C 0.5951(7) 0.2541(4) 0.4606(3) 0.0483(14) Uani 1 1 d . . . . .
H11 H 0.672149 0.263875 0.487983 0.058 Uiso 1 1 calc R . . . .
C12 C 0.6336(6) 0.2630(4) 0.4002(3) 0.0418(12) Uani 1 1 d . . . . .
C13 C 0.7704(6) 0.3060(4) 0.3851(3) 0.0473(14) Uani 1 1 d . . . . .
H13 H 0.836308 0.325359 0.414504 0.057 Uiso 1 1 calc R . . . .
C14 C 0.8086(7) 0.3199(4) 0.3301(4) 0.062(2) Uani 1 1 d . . . . .
H14 H 0.899322 0.349528 0.322004 0.075 Uiso 1 1 calc R . . . .
C15 C 0.7145(7) 0.2906(4) 0.2837(3) 0.0503(15) Uani 1 1 d . . . . .
H15 H 0.741041 0.301732 0.245310 0.060 Uiso 1 1 calc R . . . .
C16 C 0.5815(6) 0.2449(3) 0.2967(3) 0.0387(12) Uani 1 1 d . . . . .
C17 C 0.5393(5) 0.2307(3) 0.3547(2) 0.0335(10) Uani 1 1 d . . . . .
C18 C 0.4845(11) 0.2502(7) 0.2004(3) 0.085(3) Uani 1 1 d . . . . .
H18A H 0.395843 0.232046 0.178477 0.127 Uiso 1 1 calc GR . . . .
H18B H 0.574120 0.230396 0.180599 0.127 Uiso 1 1 calc GR . . . .
H18C H 0.485968 0.315195 0.204084 0.127 Uiso 1 1 calc GR . . . .
C19 C 0.4695(6) 0.0013(4) 0.2017(3) 0.0421(12) Uani 1 1 d . . . . .
H19 H 0.557404 -0.031064 0.193306 0.051 Uiso 1 1 calc R . . . .
C20 C 0.3744(6) 0.0235(4) 0.1535(2) 0.0368(11) Uani 1 1 d . . . . .
C21 C 0.2321(6) 0.0682(3) 0.1605(2) 0.0372(11) Uani 1 1 d . . . . .
C22 C 0.1395(7) 0.0774(4) 0.1096(2) 0.0419(12) Uani 1 1 d . . . . .
C23 C 0.1868(8) 0.0505(4) 0.0557(3) 0.0520(15) Uani 1 1 d . . . . .
H23 H 0.124772 0.060229 0.023206 0.062 Uiso 1 1 calc R . . . .
C24 C 0.3269(9) 0.0089(5) 0.0496(3) 0.0605(18) Uani 1 1 d . . . . .
H24 H 0.357628 -0.009823 0.012954 0.073 Uiso 1 1 calc R . . . .
C25 C 0.4221(7) -0.0052(4) 0.0970(3) 0.0502(14) Uani 1 1 d . . . . .
H25 H 0.516052 -0.033167 0.092387 0.060 Uiso 1 1 calc R . . . .
C26 C -0.1020(10) 0.1269(6) 0.0730(4) 0.076(2) Uani 1 1 d . . . . .
H26A H -0.057532 0.159677 0.041311 0.113 Uiso 1 1 calc GR . . . .
H26B H -0.192603 0.157496 0.085163 0.113 Uiso 1 1 calc GR . . . .
H26C H -0.127119 0.066371 0.060468 0.113 Uiso 1 1 calc GR . . . .
O2W O 0.0482(8) 0.2952(4) 0.1812(3) 0.0822(18) Uani 1 1 d . . . . .
H2WA H 0.052480 0.244295 0.163768 0.123 Uiso 1 1 d G . . . .
H2WB H -0.025220 0.323006 0.164596 0.123 Uiso 1 1 d G . . . .


_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 O1 2.686(4) . ?
Er1 O1W 2.327(4) . ?
Er1 O2 2.270(4) . ?
Er1 O3 2.264(3) . ?
Er1 O4 2.692(4) . ?
Er1 O5 2.181(4) . ?
Er1 O6 2.385(4) . ?
Er1 O8 2.586(4) . ?
Er1 O9 2.434(4) . ?
Zn1 Cl1 2.2794(16) . ?
Zn1 O2 2.037(4) . ?
Zn1 O3 2.046(4) . ?
Zn1 N1 2.032(5) . ?
Zn1 N2 2.050(5) . ?
O1 C1 1.427(7) . ?
O1 C2 1.384(7) . ?
O1W H1WA 0.8790 . ?
O1W H1WB 0.8775 . ?
O2 C7 1.330(6) . ?
O3 C17 1.343(6) . ?
O4 C16 1.373(7) . ?
O4 C18 1.413(8) . ?
O5 C21 1.290(7) . ?
O6 C19 1.239(7) . ?
O7 C22 1.397(7) . ?
O7 C26 1.411(8) . ?
O8 N3 1.244(6) . ?
O9 N3 1.267(6) . ?
O10 N3 1.210(7) . ?
N1 C8 1.272(8) . ?
N1 C9 1.466(8) . ?
N2 C10A 1.458(17) . ?
N2 C10B 1.522(17) . ?
N2 C11 1.282(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.381(7) . ?
C2 C7 1.408(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.417(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.325(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.440(8) . ?
C6 C7 1.397(8) . ?
C6 C8 1.466(9) . ?
C8 H8 0.9300 . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10A 1.55(2) . ?
C9 C10B 1.439(19) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.439(9) . ?
C12 C13 1.407(8) . ?
C12 C17 1.410(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.328(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.408(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(7) . ?
C16 C17 1.403(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.418(8) . ?
C20 C21 1.424(7) . ?
C20 C25 1.432(8) . ?
C21 C22 1.423(8) . ?
C22 C23 1.371(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(10) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(10) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2W H2WA 0.8504 . ?
O2W H2WB 0.8497 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O4 145.01(13) . . ?
O1W Er1 O1 78.09(15) . . ?
O1W Er1 O4 70.80(15) . . ?
O1W Er1 O6 131.80(15) . . ?
O1W Er1 O8 149.85(15) . . ?
O1W Er1 O9 142.50(15) . . ?
O2 Er1 O1 61.51(13) . . ?
O2 Er1 O1W 80.22(15) . . ?
O2 Er1 O4 125.80(13) . . ?
O2 Er1 O6 144.85(14) . . ?
O2 Er1 O8 74.48(14) . . ?
O2 Er1 O9 83.17(14) . . ?
O3 Er1 O1 128.67(12) . . ?
O3 Er1 O1W 81.38(14) . . ?
O3 Er1 O2 68.94(13) . . ?
O3 Er1 O4 62.28(13) . . ?
O3 Er1 O6 98.36(13) . . ?
O3 Er1 O8 74.47(13) . . ?
O3 Er1 O9 122.97(14) . . ?
O5 Er1 O1 75.80(15) . . ?
O5 Er1 O1W 78.28(15) . . ?
O5 Er1 O2 135.21(15) . . ?
O5 Er1 O3 143.54(15) . . ?
O5 Er1 O4 82.47(16) . . ?
O5 Er1 O6 74.19(15) . . ?
O5 Er1 O8 131.64(14) . . ?
O5 Er1 O9 90.67(15) . . ?
O6 Er1 O1 129.97(13) . . ?
O6 Er1 O4 67.00(14) . . ?
O6 Er1 O8 70.50(14) . . ?
O6 Er1 O9 76.83(14) . . ?
O8 Er1 O1 103.21(13) . . ?
O8 Er1 O4 111.72(13) . . ?
O9 Er1 O1 64.44(13) . . ?
O9 Er1 O4 143.72(13) . . ?
O9 Er1 O8 49.99(13) . . ?
O2 Zn1 Cl1 108.33(12) . . ?
O2 Zn1 O3 77.89(14) . . ?
O2 Zn1 N2 140.1(2) . . ?
O3 Zn1 Cl1 106.38(12) . . ?
O3 Zn1 N2 85.89(18) . . ?
N1 Zn1 Cl1 114.52(14) . . ?
N1 Zn1 O2 86.92(18) . . ?
N1 Zn1 O3 139.03(17) . . ?
N1 Zn1 N2 81.9(2) . . ?
N2 Zn1 Cl1 111.13(17) . . ?
C1 O1 Er1 125.4(4) . . ?
C2 O1 Er1 114.4(3) . . ?
C2 O1 C1 117.4(5) . . ?
Er1 O1W H1WA 139.8 . . ?
Er1 O1W H1WB 116.5 . . ?
H1WA O1W H1WB 103.5 . . ?
Zn1 O2 Er1 105.06(15) . . ?
C7 O2 Er1 130.3(3) . . ?
C7 O2 Zn1 123.8(3) . . ?
Zn1 O3 Er1 104.93(14) . . ?
C17 O3 Er1 130.3(3) . . ?
C17 O3 Zn1 118.6(3) . . ?
C16 O4 Er1 114.6(3) . . ?
C16 O4 C18 116.0(5) . . ?
C18 O4 Er1 127.4(4) . . ?
C21 O5 Er1 141.0(4) . . ?
C19 O6 Er1 131.9(4) . . ?
C22 O7 C26 116.6(6) . . ?
N3 O8 Er1 93.8(3) . . ?
N3 O9 Er1 100.5(3) . . ?
C8 N1 Zn1 128.1(4) . . ?
C8 N1 C9 120.3(6) . . ?
C9 N1 Zn1 111.6(4) . . ?
C10A N2 Zn1 113.9(8) . . ?
C10B N2 Zn1 111.3(7) . . ?
C11 N2 Zn1 124.4(5) . . ?
C11 N2 C10A 118.7(9) . . ?
C11 N2 C10B 123.2(8) . . ?
O8 N3 O9 115.7(5) . . ?
O10 N3 O8 123.3(5) . . ?
O10 N3 O9 121.0(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 113.3(4) . . ?
C3 C2 O1 125.1(6) . . ?
C3 C2 C7 121.6(6) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(6) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(5) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(6) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C8 118.1(6) . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 C8 122.8(5) . . ?
O2 C7 C2 116.9(5) . . ?
O2 C7 C6 124.3(5) . . ?
C6 C7 C2 118.8(5) . . ?
N1 C8 C6 123.9(5) . . ?
N1 C8 H8 118.0 . . ?
C6 C8 H8 118.0 . . ?
N1 C9 H9AA 108.1 . . ?
N1 C9 H9AB 108.1 . . ?
N1 C9 H9BC 109.4 . . ?
N1 C9 H9BD 109.4 . . ?
N1 C9 C10A 116.7(8) . . ?
H9AA C9 H9AB 107.3 . . ?
H9BC C9 H9BD 108.0 . . ?
C10A C9 H9AA 108.1 . . ?
C10A C9 H9AB 108.1 . . ?
C10B C9 N1 111.1(8) . . ?
C10B C9 H9BC 109.4 . . ?
C10B C9 H9BD 109.4 . . ?
N2 C10A C9 107.7(11) . . ?
N2 C10A H10A 110.2 . . ?
N2 C10A H10B 110.2 . . ?
C9 C10A H10A 110.2 . . ?
C9 C10A H10B 110.2 . . ?
H10A C10A H10B 108.5 . . ?
N2 C10B H10C 109.6 . . ?
N2 C10B H10D 109.6 . . ?
C9 C10B N2 110.3(10) . . ?
C9 C10B H10C 109.6 . . ?
C9 C10B H10D 109.6 . . ?
H10C C10B H10D 108.1 . . ?
N2 C11 H11 117.4 . . ?
N2 C11 C12 125.2(5) . . ?
C12 C11 H11 117.4 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 C17 117.6(6) . . ?
C17 C12 C11 122.9(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(6) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(7) . . ?
C16 C15 H15 120.8 . . ?
O4 C16 C15 125.0(6) . . ?
O4 C16 C17 114.3(4) . . ?
C15 C16 C17 120.7(6) . . ?
O3 C17 C12 122.7(5) . . ?
O3 C17 C16 117.5(5) . . ?
C16 C17 C12 119.8(5) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19 116.1 . . ?
O6 C19 C20 127.8(5) . . ?
C20 C19 H19 116.1 . . ?
C19 C20 C21 121.9(5) . . ?
C19 C20 C25 117.6(5) . . ?
C21 C20 C25 120.5(5) . . ?
O5 C21 C20 122.8(5) . . ?
O5 C21 C22 120.8(5) . . ?
C22 C21 C20 116.4(5) . . ?
O7 C22 C21 113.0(5) . . ?
C23 C22 O7 124.1(6) . . ?
C23 C22 C21 122.6(6) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(6) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.3(6) . . ?
C24 C25 H25 120.4 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?

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
Er1 O1 C2 C3 -167.1(4) . . . . ?
Er1 O1 C2 C7 13.7(5) . . . . ?
Er1 O2 C7 C2 -16.4(6) . . . . ?
Er1 O2 C7 C6 163.5(4) . . . . ?
Er1 O3 C17 C12 -169.8(4) . . . . ?
Er1 O3 C17 C16 8.0(6) . . . . ?
Er1 O4 C16 C15 171.9(4) . . . . ?
Er1 O4 C16 C17 -8.3(5) . . . . ?
Er1 O5 C21 C20 -0.2(9) . . . . ?
Er1 O5 C21 C22 178.9(4) . . . . ?
Er1 O6 C19 C20 -4.1(9) . . . . ?
Er1 O8 N3 O9 2.5(5) . . . . ?
Er1 O8 N3 O10 -175.8(5) . . . . ?
Er1 O9 N3 O8 -2.7(5) . . . . ?
Er1 O9 N3 O10 175.6(4) . . . . ?
Zn1 O2 C7 C2 151.7(4) . . . . ?
Zn1 O2 C7 C6 -28.4(6) . . . . ?
Zn1 O3 C17 C12 42.2(6) . . . . ?
Zn1 O3 C17 C16 -139.9(4) . . . . ?
Zn1 N1 C8 C6 2.2(8) . . . . ?
Zn1 N1 C9 C10A -6.1(12) . . . . ?
Zn1 N1 C9 C10B -37.0(10) . . . . ?
Zn1 N2 C10A C9 28.9(15) . . . . ?
Zn1 N2 C10B C9 -25.6(12) . . . . ?
Zn1 N2 C11 C12 -8.5(9) . . . . ?
O1 C2 C3 C4 -178.0(5) . . . . ?
O1 C2 C7 O2 -1.6(6) . . . . ?
O1 C2 C7 C6 178.4(4) . . . . ?
O4 C16 C17 O3 2.0(7) . . . . ?
O4 C16 C17 C12 179.9(4) . . . . ?
O5 C21 C22 O7 1.5(8) . . . . ?
O5 C21 C22 C23 176.6(5) . . . . ?
O6 C19 C20 C21 -3.8(9) . . . . ?
O6 C19 C20 C25 179.8(6) . . . . ?
O7 C22 C23 C24 177.6(6) . . . . ?
N1 C9 C10A N2 -14.6(16) . . . . ?
N1 C9 C10B N2 40.4(13) . . . . ?
N2 C11 C12 C13 165.0(6) . . . . ?
N2 C11 C12 C17 -14.6(9) . . . . ?
C1 O1 C2 C3 -5.0(8) . . . . ?
C1 O1 C2 C7 175.8(5) . . . . ?
C2 C3 C4 C5 -2.3(9) . . . . ?
C3 C2 C7 O2 179.2(5) . . . . ?
C3 C2 C7 C6 -0.8(7) . . . . ?
C3 C4 C5 C6 3.1(9) . . . . ?
C4 C5 C6 C7 -2.7(8) . . . . ?
C4 C5 C6 C8 -179.5(5) . . . . ?
C5 C6 C7 O2 -178.4(5) . . . . ?
C5 C6 C7 C2 1.5(7) . . . . ?
C5 C6 C8 N1 -167.1(5) . . . . ?
C7 C2 C3 C4 1.1(8) . . . . ?
C7 C6 C8 N1 16.2(8) . . . . ?
C8 N1 C9 C10A 174.1(10) . . . . ?
C8 N1 C9 C10B 143.2(9) . . . . ?
C8 C6 C7 O2 -1.8(7) . . . . ?
C8 C6 C7 C2 178.2(5) . . . . ?
C9 N1 C8 C6 -178.0(6) . . . . ?
C10A N2 C11 C12 -167.8(10) . . . . ?
C10B N2 C11 C12 158.7(9) . . . . ?
C11 N2 C10A C9 -169.8(8) . . . . ?
C11 N2 C10B C9 165.8(8) . . . . ?
C11 C12 C13 C14 -176.8(6) . . . . ?
C11 C12 C17 O3 -4.6(8) . . . . ?
C11 C12 C17 C16 177.6(5) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C13 C12 C17 O3 175.8(5) . . . . ?
C13 C12 C17 C16 -2.1(7) . . . . ?
C13 C14 C15 C16 -1.4(10) . . . . ?
C14 C15 C16 O4 -178.2(5) . . . . ?
C14 C15 C16 C17 2.0(9) . . . . ?
C15 C16 C17 O3 -178.3(5) . . . . ?
C15 C16 C17 C12 -0.3(8) . . . . ?
C17 C12 C13 C14 2.8(8) . . . . ?
C18 O4 C16 C15 -22.8(9) . . . . ?
C18 O4 C16 C17 157.0(6) . . . . ?
C19 C20 C21 O5 6.2(8) . . . . ?
C19 C20 C21 C22 -173.0(5) . . . . ?
C19 C20 C25 C24 175.0(6) . . . . ?
C20 C21 C22 O7 -179.3(5) . . . . ?
C20 C21 C22 C23 -4.2(8) . . . . ?
C21 C20 C25 C24 -1.5(9) . . . . ?
C21 C22 C23 C24 3.0(9) . . . . ?
C22 C23 C24 C25 -0.9(10) . . . . ?
C23 C24 C25 C20 0.1(10) . . . . ?
C25 C20 C21 O5 -177.5(5) . . . . ?
C25 C20 C21 C22 3.3(8) . . . . ?
C26 O7 C22 C21 -174.1(6) . . . . ?
C26 O7 C22 C23 10.8(9) . . . . ?

_olex2_submission_original_sample_id MA56
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_ma56                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
Most of those missing strong reflections appeared to be very strong and were 
treated as overflows.
;
# 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_MA59
_database_code_depnum_ccdc_archive 'CCDC 1913024'
loop_
_audit_author_name
_audit_author_address
'Adel BEGHIDJA'
;Universite Freres Mentouri Constantine
Algeria
;
_audit_update_record             
;
2019-05-04 deposited with the CCDC.	2019-07-05 downloaded from the CCDC.
;
_audit_creation_date             2019-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H27 Cl N3 O11 Tb Zn, H2 O'
_chemical_formula_sum            'C26 H29 Cl N3 O12 Tb Zn'
_chemical_formula_weight         835.26
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.7869(2)
_cell_length_b                   14.7296(3)
_cell_length_c                   23.0656(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.5950(10)
_cell_angle_gamma                90
_cell_volume                     2985.16(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      33.786
_cell_measurement_theta_min      2.900
_shelx_estimated_absorpt_T_max   0.712
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0763 before and 0.0488 after correction.
The Ratio of minimum to maximum transmission is 0.8293.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            80993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         3.795
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9695
_reflns_number_total             11365
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         11365
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0334P)²+2.5231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: C9A(0.5) H9AA(0.5) H9AB(0.5) H10C(0.5) H10D(0.5) H10A(0.5)
 H10B(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5)
4.a Free rotating group:
 O2W(H2WA,H2WB)
4.b Rotating group:
 O1W(H1WA,H1WB)
4.c Secondary CH2 refined with riding coordinates:
 C9A(H9AA,H9AB), C10(H10C,H10D), C10(H10A,H10B), C9B(H9BA,H9BB)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15),
 C19(H19), C23(H23), C24(H24), C25(H25)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.23894(2) 0.39507(2) 0.69882(2) 0.02944(3) Uani 1 1 d . . . . .
Zn1 Zn 0.22970(3) 0.27462(2) 0.57005(2) 0.03474(6) Uani 1 1 d . . . . .
Cl1 Cl 0.31287(8) 0.13388(5) 0.59650(3) 0.04786(15) Uani 1 1 d . . . . .
O1 O 0.0136(2) 0.29299(14) 0.74090(8) 0.0445(4) Uani 1 1 d . . . . .
O1W O 0.3308(2) 0.24625(14) 0.71606(9) 0.0501(5) Uani 1 1 d . . . . .
H1WA H 0.337442 0.223489 0.681600 0.075 Uiso 1 1 d GR . . . .
H1WB H 0.384992 0.214529 0.742300 0.075 Uiso 1 1 d GR . . . .
O2 O 0.08700(17) 0.31669(12) 0.63443(7) 0.0335(3) Uani 1 1 d . . . . .
O3 O 0.36048(18) 0.36833(13) 0.61201(7) 0.0363(3) Uani 1 1 d . . . . .
O4 O 0.54261(19) 0.42083(14) 0.69281(8) 0.0404(4) Uani 1 1 d . . . . .
O5 O 0.3133(2) 0.40399(13) 0.79099(7) 0.0416(4) Uani 1 1 d . . . . .
O6 O 0.0490(2) 0.48460(14) 0.74863(8) 0.0420(4) Uani 1 1 d . . . . .
O7 O 0.4963(3) 0.37881(17) 0.87996(9) 0.0565(6) Uani 1 1 d . . . . .
O8 O 0.1314(2) 0.51851(15) 0.62833(9) 0.0504(5) Uani 1 1 d . . . . .
O9 O 0.3215(2) 0.55442(13) 0.68226(9) 0.0449(4) Uani 1 1 d . . . . .
O10 O 0.2387(3) 0.65053(15) 0.61877(11) 0.0617(6) Uani 1 1 d . . . . .
N1 N 0.0385(3) 0.2651(2) 0.51934(10) 0.0524(6) Uani 1 1 d . . . . .
N2 N 0.3194(3) 0.32266(15) 0.49461(9) 0.0437(5) Uani 1 1 d . . . . .
N3 N 0.2291(3) 0.57632(15) 0.64241(10) 0.0399(4) Uani 1 1 d . . . . .
C1 C 0.0096(5) 0.2559(3) 0.79762(15) 0.0788(13) Uani 1 1 d . . . . .
H1A H 0.022528 0.191280 0.795612 0.118 Uiso 1 1 calc GR . . . .
H1B H -0.086568 0.269604 0.814944 0.118 Uiso 1 1 calc GR . . . .
H1C H 0.090186 0.281779 0.820684 0.118 Uiso 1 1 calc GR . . . .
C2 C -0.0859(3) 0.25631(17) 0.70049(12) 0.0371(5) Uani 1 1 d . . . . .
C3 C -0.2192(3) 0.2117(2) 0.71344(15) 0.0500(7) Uani 1 1 d . . . . .
H3 H -0.246548 0.201993 0.751789 0.060 Uiso 1 1 calc R . . . .
C4 C -0.3126(3) 0.1811(2) 0.66803(17) 0.0573(8) Uani 1 1 d . . . . .
H4 H -0.403203 0.151393 0.676273 0.069 Uiso 1 1 calc R . . . .
C5 C -0.2723(3) 0.1944(2) 0.61217(16) 0.0515(7) Uani 1 1 d . . . . .
H5 H -0.337225 0.174822 0.582617 0.062 Uiso 1 1 calc R . . . .
C6 C -0.1344(3) 0.23714(17) 0.59778(12) 0.0391(5) Uani 1 1 d . . . . .
C7 C -0.0406(2) 0.27025(15) 0.64294(11) 0.0322(4) Uani 1 1 d . . . . .
C8 C -0.0943(3) 0.2461(2) 0.53733(13) 0.0472(6) Uani 1 1 d . . . . .
H8 H -0.170847 0.237402 0.509736 0.057 Uiso 1 1 calc R . . . .
C9A C 0.0706(7) 0.3031(5) 0.4584(2) 0.0432(12) Uani 0.5 1 d . . P A 2
H9AA H 0.013963 0.267834 0.429907 0.052 Uiso 0.5 1 calc R . P A 2
H9AB H 0.034527 0.365219 0.456227 0.052 Uiso 0.5 1 calc R . P A 2
C10 C 0.2220(6) 0.3011(3) 0.44467(14) 0.0792(13) Uani 1 1 d . . . . .
H10C H 0.240964 0.344525 0.413957 0.095 Uiso 0.5 1 calc R . P A 2
H10D H 0.247869 0.241238 0.430318 0.095 Uiso 0.5 1 calc R . P A 2
H10A H 0.279929 0.263736 0.418226 0.095 Uiso 0.5 1 calc R . P A 1
H10B H 0.198030 0.357331 0.424662 0.095 Uiso 0.5 1 calc R . P A 1
C9B C 0.0704(8) 0.2515(6) 0.4578(3) 0.0546(15) Uani 0.5 1 d . . P A 1
H9BA H -0.011474 0.276271 0.434096 0.066 Uiso 0.5 1 calc R . P A 1
H9BB H 0.079705 0.187230 0.449322 0.066 Uiso 0.5 1 calc R . P A 1
C11 C 0.4428(3) 0.36685(18) 0.48887(11) 0.0433(6) Uani 1 1 d . . . . .
H11 H 0.471317 0.382526 0.451469 0.052 Uiso 1 1 calc R . . . .
C12 C 0.5426(3) 0.39474(16) 0.53640(11) 0.0379(5) Uani 1 1 d . . . . .
C13 C 0.6905(3) 0.4264(2) 0.52318(14) 0.0489(7) Uani 1 1 d . . . . .
H13 H 0.721419 0.427942 0.484749 0.059 Uiso 1 1 calc R . . . .
C14 C 0.7883(3) 0.4547(2) 0.56565(15) 0.0528(7) Uani 1 1 d . . . . .
H14 H 0.885487 0.474021 0.555937 0.063 Uiso 1 1 calc R . . . .
C15 C 0.7443(3) 0.45487(18) 0.62358(14) 0.0452(6) Uani 1 1 d . . . . .
H15 H 0.811182 0.474725 0.652407 0.054 Uiso 1 1 calc R . . . .
C16 C 0.6004(2) 0.42528(17) 0.63755(11) 0.0351(4) Uani 1 1 d . . . . .
C17 C 0.4970(2) 0.39435(15) 0.59470(10) 0.0316(4) Uani 1 1 d . . . . .
C18 C 0.6368(3) 0.4551(3) 0.73873(14) 0.0587(8) Uani 1 1 d . . . . .
H18A H 0.654463 0.518772 0.732833 0.088 Uiso 1 1 calc GR . . . .
H18B H 0.732265 0.423445 0.739075 0.088 Uiso 1 1 calc GR . . . .
H18C H 0.586891 0.446230 0.775120 0.088 Uiso 1 1 calc GR . . . .
C19 C 0.0290(3) 0.50149(19) 0.80059(12) 0.0412(5) Uani 1 1 d . . . . .
H19 H -0.059567 0.532799 0.809543 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1266(3) 0.47839(17) 0.84852(10) 0.0360(5) Uani 1 1 d . . . . .
C21 C 0.2672(3) 0.43420(16) 0.84049(9) 0.0333(4) Uani 1 1 d . . . . .
C22 C 0.3621(3) 0.42258(18) 0.89046(11) 0.0396(5) Uani 1 1 d . . . . .
C23 C 0.3146(4) 0.4500(2) 0.94457(11) 0.0483(6) Uani 1 1 d . . . . .
H23 H 0.377767 0.441102 0.976657 0.058 Uiso 1 1 calc R . . . .
C24 C 0.1734(4) 0.4909(2) 0.95164(12) 0.0537(7) Uani 1 1 d . . . . .
H24 H 0.142175 0.508098 0.988452 0.064 Uiso 1 1 calc R . . . .
C25 C 0.0801(3) 0.5060(2) 0.90486(12) 0.0465(6) Uani 1 1 d . . . . .
H25 H -0.013577 0.534235 0.909764 0.056 Uiso 1 1 calc R . . . .
C26 C 0.6062(5) 0.3740(3) 0.92550(17) 0.0732(11) Uani 1 1 d . . . . .
H26A H 0.567118 0.337651 0.956525 0.110 Uiso 1 1 calc GR . . . .
H26B H 0.627752 0.434042 0.939535 0.110 Uiso 1 1 calc GR . . . .
H26C H 0.697950 0.347040 0.911221 0.110 Uiso 1 1 calc GR . . . .
O2W O 0.4520(3) 0.2062(2) 0.81844(13) 0.0786(8) Uani 1 1 d . U . . .
H2WA H 0.514996 0.164782 0.827747 0.118 Uiso 1 1 d G . . . .
H2WB H 0.506615 0.248214 0.804341 0.118 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.6766(18) . ?
Tb1 O1W 2.3681(19) . ?
Tb1 O2 2.2978(16) . ?
Tb1 O3 2.3128(16) . ?
Tb1 O4 2.7002(17) . ?
Tb1 O5 2.2216(17) . ?
Tb1 O6 2.4255(17) . ?
Tb1 O8 2.610(2) . ?
Tb1 O9 2.487(2) . ?
Zn1 Cl1 2.2791(7) . ?
Zn1 O2 2.0493(16) . ?
Zn1 O3 2.0346(17) . ?
Zn1 N1 2.042(2) . ?
Zn1 N2 2.044(2) . ?
O1 C1 1.418(4) . ?
O1 C2 1.381(3) . ?
O1W H1WA 0.8652 . ?
O1W H1WB 0.8976 . ?
O2 C7 1.329(3) . ?
O3 C17 1.325(3) . ?
O4 C16 1.379(3) . ?
O4 C18 1.430(3) . ?
O5 C21 1.294(3) . ?
O6 C19 1.238(3) . ?
O7 C22 1.368(3) . ?
O7 C26 1.421(4) . ?
O8 N3 1.250(3) . ?
O9 N3 1.262(3) . ?
O10 N3 1.225(3) . ?
N1 C8 1.274(4) . ?
N1 C9A 1.542(7) . ?
N1 C9B 1.464(7) . ?
N2 C10 1.462(4) . ?
N2 C11 1.273(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.379(3) . ?
C2 C7 1.405(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.354(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.409(4) . ?
C6 C7 1.409(3) . ?
C6 C8 1.448(4) . ?
C8 H8 0.9300 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10 1.371(8) . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9B 1.552(9) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C11 H11 0.9300 . ?
C11 C12 1.456(4) . ?
C12 C13 1.417(4) . ?
C12 C17 1.407(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.361(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(3) . ?
C16 C17 1.411(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.433(4) . ?
C20 C21 1.411(3) . ?
C20 C25 1.426(3) . ?
C21 C22 1.426(3) . ?
C22 C23 1.381(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.366(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8497 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O4 146.38(6) . . ?
O1W Tb1 O1 70.80(7) . . ?
O1W Tb1 O4 78.67(7) . . ?
O1W Tb1 O6 131.19(7) . . ?
O1W Tb1 O8 150.47(7) . . ?
O1W Tb1 O9 143.12(7) . . ?
O2 Tb1 O1 61.65(6) . . ?
O2 Tb1 O1W 80.68(7) . . ?
O2 Tb1 O3 67.99(6) . . ?
O2 Tb1 O4 127.25(5) . . ?
O2 Tb1 O6 100.45(6) . . ?
O2 Tb1 O8 75.12(6) . . ?
O2 Tb1 O9 122.91(6) . . ?
O3 Tb1 O1 124.63(6) . . ?
O3 Tb1 O1W 80.10(7) . . ?
O3 Tb1 O4 60.92(6) . . ?
O3 Tb1 O6 145.98(6) . . ?
O3 Tb1 O8 75.33(7) . . ?
O3 Tb1 O9 83.68(7) . . ?
O5 Tb1 O1 84.12(7) . . ?
O5 Tb1 O1W 78.32(7) . . ?
O5 Tb1 O2 144.24(7) . . ?
O5 Tb1 O3 134.79(6) . . ?
O5 Tb1 O4 76.09(6) . . ?
O5 Tb1 O6 73.24(6) . . ?
O5 Tb1 O8 131.00(7) . . ?
O5 Tb1 O9 90.44(7) . . ?
O6 Tb1 O1 67.57(7) . . ?
O6 Tb1 O4 129.27(6) . . ?
O6 Tb1 O8 70.72(7) . . ?
O6 Tb1 O9 76.28(7) . . ?
O8 Tb1 O1 110.67(6) . . ?
O8 Tb1 O4 102.81(6) . . ?
O9 Tb1 O1 143.49(6) . . ?
O9 Tb1 O4 64.51(6) . . ?
O9 Tb1 O8 49.54(6) . . ?
O2 Zn1 Cl1 106.14(5) . . ?
O3 Zn1 Cl1 108.17(6) . . ?
O3 Zn1 O2 78.29(6) . . ?
O3 Zn1 N1 140.93(10) . . ?
O3 Zn1 N2 87.09(8) . . ?
N1 Zn1 Cl1 110.52(9) . . ?
N1 Zn1 O2 85.97(8) . . ?
N1 Zn1 N2 81.85(10) . . ?
N2 Zn1 Cl1 114.67(7) . . ?
N2 Zn1 O2 139.14(8) . . ?
C1 O1 Tb1 125.2(2) . . ?
C2 O1 Tb1 116.12(14) . . ?
C2 O1 C1 116.8(2) . . ?
Tb1 O1W H1WA 103.3 . . ?
Tb1 O1W H1WB 140.6 . . ?
H1WA O1W H1WB 112.2 . . ?
Zn1 O2 Tb1 105.34(6) . . ?
C7 O2 Tb1 130.40(14) . . ?
C7 O2 Zn1 118.33(14) . . ?
Zn1 O3 Tb1 105.29(7) . . ?
C17 O3 Tb1 129.74(15) . . ?
C17 O3 Zn1 124.16(14) . . ?
C16 O4 Tb1 115.35(13) . . ?
C16 O4 C18 116.9(2) . . ?
C18 O4 Tb1 125.20(17) . . ?
C21 O5 Tb1 140.60(16) . . ?
C19 O6 Tb1 132.28(17) . . ?
C22 O7 C26 118.2(3) . . ?
N3 O8 Tb1 93.98(15) . . ?
N3 O9 Tb1 99.60(15) . . ?
C8 N1 Zn1 125.4(2) . . ?
C8 N1 C9A 123.6(3) . . ?
C8 N1 C9B 118.1(4) . . ?
C9A N1 Zn1 109.9(3) . . ?
C9B N1 Zn1 113.6(3) . . ?
C10 N2 Zn1 111.6(2) . . ?
C11 N2 Zn1 127.01(19) . . ?
C11 N2 C10 121.4(3) . . ?
O8 N3 O9 116.7(2) . . ?
O10 N3 O8 122.9(2) . . ?
O10 N3 O9 120.4(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 113.4(2) . . ?
C3 C2 O1 125.0(3) . . ?
C3 C2 C7 121.6(3) . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C8 119.1(2) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C8 122.3(2) . . ?
O2 C7 C2 117.6(2) . . ?
O2 C7 C6 123.8(2) . . ?
C2 C7 C6 118.6(2) . . ?
N1 C8 C6 124.5(2) . . ?
N1 C8 H8 117.7 . . ?
C6 C8 H8 117.7 . . ?
N1 C9A H9AA 109.0 . . ?
N1 C9A H9AB 109.0 . . ?
H9AA C9A H9AB 107.8 . . ?
C10 C9A N1 112.9(4) . . ?
C10 C9A H9AA 109.0 . . ?
C10 C9A H9AB 109.0 . . ?
N2 C10 H10C 109.2 . . ?
N2 C10 H10D 109.2 . . ?
N2 C10 H10A 108.2 . . ?
N2 C10 H10B 108.2 . . ?
N2 C10 C9B 116.4(3) . . ?
C9A C10 N2 112.0(4) . . ?
C9A C10 H10C 109.2 . . ?
C9A C10 H10D 109.2 . . ?
H10C C10 H10D 107.9 . . ?
H10A C10 H10B 107.3 . . ?
C9B C10 H10A 108.2 . . ?
C9B C10 H10B 108.2 . . ?
N1 C9B C10 107.3(5) . . ?
N1 C9B H9BA 110.2 . . ?
N1 C9B H9BB 110.2 . . ?
C10 C9B H9BA 110.2 . . ?
C10 C9B H9BB 110.2 . . ?
H9BA C9B H9BB 108.5 . . ?
N2 C11 H11 117.5 . . ?
N2 C11 C12 125.0(2) . . ?
C12 C11 H11 117.5 . . ?
C13 C12 C11 118.5(2) . . ?
C17 C12 C11 122.9(2) . . ?
C17 C12 C13 118.5(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
O4 C16 C17 113.04(19) . . ?
C15 C16 O4 125.4(2) . . ?
C15 C16 C17 121.6(2) . . ?
O3 C17 C12 123.8(2) . . ?
O3 C17 C16 117.4(2) . . ?
C12 C17 C16 118.7(2) . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 H19 116.2 . . ?
O6 C19 C20 127.5(2) . . ?
C20 C19 H19 116.2 . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 C25 120.7(2) . . ?
C25 C20 C19 117.4(2) . . ?
O5 C21 C20 123.9(2) . . ?
O5 C21 C22 119.1(2) . . ?
C20 C21 C22 117.1(2) . . ?
O7 C22 C21 114.3(2) . . ?
O7 C22 C23 124.6(2) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.1 . . ?
C24 C25 C20 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H2WA O2W H2WB 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C2 C3 -171.5(2) . . . . ?
Tb1 O1 C2 C7 7.2(3) . . . . ?
Tb1 O2 C7 C2 -8.1(3) . . . . ?
Tb1 O2 C7 C6 169.82(17) . . . . ?
Tb1 O3 C17 C12 -162.53(17) . . . . ?
Tb1 O3 C17 C16 16.0(3) . . . . ?
Tb1 O4 C16 C15 166.9(2) . . . . ?
Tb1 O4 C16 C17 -14.2(2) . . . . ?
Tb1 O5 C21 C20 0.0(4) . . . . ?
Tb1 O5 C21 C22 179.8(2) . . . . ?
Tb1 O6 C19 C20 6.7(4) . . . . ?
Tb1 O8 N3 O9 -3.5(2) . . . . ?
Tb1 O8 N3 O10 175.5(2) . . . . ?
Tb1 O9 N3 O8 3.7(2) . . . . ?
Tb1 O9 N3 O10 -175.3(2) . . . . ?
Zn1 O2 C7 C2 140.54(17) . . . . ?
Zn1 O2 C7 C6 -41.6(3) . . . . ?
Zn1 O3 C17 C12 29.3(3) . . . . ?
Zn1 O3 C17 C16 -152.24(17) . . . . ?
Zn1 N1 C8 C6 6.6(5) . . . . ?
Zn1 N1 C9A C10 23.5(6) . . . . ?
Zn1 N1 C9B C10 -31.9(6) . . . . ?
Zn1 N2 C10 C9A 34.5(5) . . . . ?
Zn1 N2 C10 C9B 2.6(6) . . . . ?
Zn1 N2 C11 C12 -2.3(4) . . . . ?
O1 C2 C3 C4 177.4(3) . . . . ?
O1 C2 C7 O2 -1.0(3) . . . . ?
O1 C2 C7 C6 -179.0(2) . . . . ?
O4 C16 C17 O3 1.9(3) . . . . ?
O4 C16 C17 C12 -179.5(2) . . . . ?
O5 C21 C22 O7 -0.2(4) . . . . ?
O5 C21 C22 C23 -177.0(3) . . . . ?
O6 C19 C20 C21 2.6(4) . . . . ?
O6 C19 C20 C25 179.4(3) . . . . ?
O7 C22 C23 C24 -177.4(3) . . . . ?
N1 C9A C10 N2 -37.8(6) . . . . ?
N2 C10 C9B N1 18.7(7) . . . . ?
N2 C11 C12 C13 166.9(3) . . . . ?
N2 C11 C12 C17 -15.2(4) . . . . ?
C1 O1 C2 C3 23.5(4) . . . . ?
C1 O1 C2 C7 -157.8(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C2 C7 O2 177.8(2) . . . . ?
C3 C2 C7 C6 -0.2(4) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C5 C6 C7 -3.0(4) . . . . ?
C4 C5 C6 C8 177.4(3) . . . . ?
C5 C6 C7 O2 -175.6(2) . . . . ?
C5 C6 C7 C2 2.3(3) . . . . ?
C5 C6 C8 N1 -164.2(3) . . . . ?
C7 C2 C3 C4 -1.2(4) . . . . ?
C7 C6 C8 N1 16.2(4) . . . . ?
C8 N1 C9A C10 -167.7(4) . . . . ?
C8 N1 C9B C10 166.2(4) . . . . ?
C8 C6 C7 O2 4.0(4) . . . . ?
C8 C6 C7 C2 -178.2(2) . . . . ?
C9A N1 C8 C6 -160.4(4) . . . . ?
C10 N2 C11 C12 177.0(3) . . . . ?
C9B N1 C8 C6 166.1(4) . . . . ?
C11 N2 C10 C9A -144.9(4) . . . . ?
C11 N2 C10 C9B -176.8(4) . . . . ?
C11 C12 C13 C14 179.0(3) . . . . ?
C11 C12 C17 O3 0.4(4) . . . . ?
C11 C12 C17 C16 -178.0(2) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C13 C12 C17 O3 178.3(2) . . . . ?
C13 C12 C17 C16 -0.1(3) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 O4 179.2(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 O3 -179.1(2) . . . . ?
C15 C16 C17 C12 -0.5(3) . . . . ?
C17 C12 C13 C14 1.0(4) . . . . ?
C18 O4 C16 C15 4.1(4) . . . . ?
C18 O4 C16 C17 -176.9(2) . . . . ?
C19 C20 C21 O5 -6.4(4) . . . . ?
C19 C20 C21 C22 173.9(2) . . . . ?
C19 C20 C25 C24 -175.8(3) . . . . ?
C20 C21 C22 O7 179.6(2) . . . . ?
C20 C21 C22 C23 2.7(4) . . . . ?
C21 C20 C25 C24 1.0(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C23 C24 C25 C20 1.0(5) . . . . ?
C25 C20 C21 O5 177.0(2) . . . . ?
C25 C20 C21 C22 -2.8(4) . . . . ?
C26 O7 C22 C21 172.4(3) . . . . ?
C26 O7 C22 C23 -10.8(5) . . . . ?

_olex2_submission_original_sample_id MA59
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT417_MA59                
;
PROBLEM: Short Inter D-H..H-D       H1WB     ..H2WB     .       1.85 Ang.  
RESPONSE: Due to disordred solvent molecules (O2W).
;
_vrf_PLAT910_MA59                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: Reduction of beam stop mask did not yield significant improvement. 
Most of those missing strong reflections appeared to be very strong and were 
treated as overflows.
;
# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
