# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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#######################################################################

data_1EuZn
_database_code_depnum_ccdc_archive 'CCDC 1480049'
_audit_update_record             
;
2016-10-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H12.50 Eu N2.50 O13.50 Zn'
_chemical_formula_weight         697.13

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'
Eu Eu -0.1578 3.6682 '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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   10.7602(7)
_cell_length_b                   10.3933(6)
_cell_length_c                   21.0922(11)
_cell_angle_alpha                90
_cell_angle_beta                 113.250(3)
_cell_angle_gamma                90
_cell_volume                     2167.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    755
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      19.12

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.054
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12306
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.959
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4712
_reflns_number_gt                4326
_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.

Restraints used in the refinement canbe seen from _shelx_res_file
attached in this cif file
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+1.8672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4712
_refine_ls_number_parameters     379
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0515
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.018
_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
Eu1 Eu 0.49654(2) 0.68617(2) -0.01074(2) 0.01623(5) Uani 1 1 d . . . . .
Zn1 Zn 0.78674(3) 0.51547(3) 0.13106(2) 0.01872(7) Uani 1 1 d . . . . .
O1 O 0.6792(2) 0.78907(19) 0.08470(10) 0.0308(5) Uani 1 1 d . . . . .
O1W O 0.4024(2) 0.8752(2) 0.02610(11) 0.0369(5) Uani 1 1 d . . . . .
H1WA H 0.4005 0.9566 0.0292 0.055 Uiso 1 1 d R U . . .
H1WB H 0.3322 0.8455 0.0301 0.055 Uiso 1 1 d R U . . .
O2 O 0.8116(2) 0.68244(17) 0.17908(11) 0.0278(5) Uani 1 1 d . . . . .
O3 O 0.9568(10) 0.9063(7) 0.4001(3) 0.084(3) Uani 0.5 1 d . U P A 1
O4 O 0.9646(10) 1.1070(13) 0.4043(7) 0.063(3) Uani 0.5 1 d . U P A 1
N1 N 0.9283(18) 1.0095(17) 0.3696(10) 0.050(4) Uani 0.5 1 d . . P A 1
O3' O 0.8528(10) 0.9126(7) 0.3941(3) 0.076(2) Uani 0.5 1 d . U P A 2
O4' O 0.8989(11) 1.1075(12) 0.4020(7) 0.061(3) Uani 0.5 1 d . U P A 2
N1' N 0.8750(17) 1.0105(17) 0.3722(9) 0.048(4) Uani 0.5 1 d . . P A 2
O2W O 0.40823(19) 0.48671(16) -0.07394(10) 0.0185(4) Uani 1 1 d D . . . .
H2W H 0.442(3) 0.487(3) -0.0999(16) 0.028 Uiso 1 1 d D U . . .
O5 O 0.82531(19) 1.36513(17) 0.19545(10) 0.0257(4) Uani 1 1 d . . . . .
O6 O 0.73436(19) 1.26799(18) 0.09372(9) 0.0240(4) Uani 1 1 d . . . . .
O7 O 0.5510(2) 0.87534(19) -0.07015(10) 0.0302(5) Uani 1 1 d . . . . .
O8 O 0.4903(2) 0.70170(18) -0.13420(10) 0.0293(5) Uani 1 1 d . . . . .
O9 O 0.5275(14) 1.2856(17) -0.1942(8) 0.093(5) Uani 0.5 1 d . U P B 1
O9' O 0.4689(12) 1.2851(13) -0.2070(6) 0.054(3) Uani 0.5 1 d . U P B 2
O10 O 0.66444(19) 0.38318(19) -0.03834(10) 0.0262(4) Uani 1 1 d . . . . .
O11 O 0.69340(19) 0.59481(19) -0.01998(11) 0.0293(4) Uani 1 1 d . . . . .
N2 N 0.5000 1.2312(4) -0.2500 0.0547(13) Uani 1 2 d S T P . .
N3 N 1.0463(2) 0.4878(2) -0.10778(12) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.7556(3) 0.7828(3) 0.14677(14) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.7883(3) 0.9057(2) 0.18808(13) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.8343(3) 0.8998(3) 0.25943(14) 0.0307(7) Uani 1 1 d . . . . .
H3 H 0.8482 0.8211 0.2822 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8589(4) 1.0143(3) 0.29578(15) 0.0355(8) Uani 1 1 d . . . . .
C5 C 0.8449(3) 1.1332(3) 0.26492(14) 0.0269(6) Uani 1 1 d . . . . .
H5 H 0.8641 1.2082 0.2911 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8016(3) 1.1378(2) 0.19391(13) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.7707(3) 1.0247(2) 0.15556(14) 0.0209(5) Uani 1 1 d . . . . .
H7 H 0.7381 1.0287 0.1077 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7851(3) 1.2660(2) 0.15857(14) 0.0203(5) Uani 1 1 d . . . . .
C9 C 0.5208(3) 0.8180(3) -0.12743(14) 0.0228(6) Uani 1 1 d . . . . .
C10 C 0.5150(3) 0.8920(3) -0.18986(13) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.5165(3) 1.0256(3) -0.18977(15) 0.0285(6) Uani 1 1 d . . . . .
H11 H 0.5284 1.0715 -0.1499 0.034 Uiso 1 1 calc R U . B .
C12 C 0.5000 1.0888(4) -0.2500 0.0311(9) Uani 1 2 d S T P B .
C13 C 0.5000 0.8258(4) -0.2500 0.0238(8) Uani 1 2 d S T P . .
H13 H 0.5000 0.7363 -0.2500 0.029 Uiso 1 2 calc R U P . .
C14 C 0.7181(3) 0.4887(3) -0.04078(14) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.8271(3) 0.4886(3) -0.06931(14) 0.0231(6) Uani 1 1 d . . . . .
C16 C 0.8773(4) 0.3761(3) -0.0835(2) 0.0484(10) Uani 1 1 d . . . . .
H16 H 0.8377 0.2979 -0.0806 0.058 Uiso 1 1 calc R U . . .
C17 C 0.9868(4) 0.3791(3) -0.1020(2) 0.0455(9) Uani 1 1 d . . . . .
H17 H 1.0204 0.3017 -0.1108 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9945(3) 0.5983(3) -0.09628(19) 0.0389(8) Uani 1 1 d . . . . .
H18 H 1.0336 0.6754 -0.1012 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8853(3) 0.6021(3) -0.07732(19) 0.0387(8) Uani 1 1 d . . . . .
H19 H 0.8516 0.6806 -0.0700 0.046 Uiso 1 1 calc R U . . .
O3W O 0.8466(18) 0.049(2) 0.5263(9) 0.097(5) Uani 0.25 1 d . U P C 1
O3W' O 0.819(3) -0.008(2) 0.4883(14) 0.136(8) Uani 0.25 1 d . U P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O11 2.3984(19) . ?
Eu1 O1 2.4364(19) . ?
Eu1 O2W 2.4448(17) . ?
Eu1 O10 2.4510(18) 3_665 ?
Eu1 O2W 2.4543(18) 3_665 ?
Eu1 O6 2.4557(19) 3_675 ?
Eu1 O1W 2.472(2) . ?
Eu1 O7 2.5215(19) . ?
Eu1 O8 2.583(2) . ?
Eu1 C9 2.917(3) . ?
Eu1 Zn1 3.7438(4) 3_665 ?
Eu1 Zn1 3.8040(4) . ?
Eu1 H1WB 2.7952 . ?
Eu1 H2W 2.70(3) . ?
Zn1 O2W 1.9642(19) 3_665 ?
Zn1 O2 1.9736(18) . ?
Zn1 O5 2.0034(18) 1_545 ?
Zn1 N3 2.041(2) 3_765 ?
Zn1 Eu1 3.7438(4) 3_665 ?
O1 C1 1.243(3) . ?
O1W H1WA 0.8498 . ?
O1W H1WB 0.8499 . ?
O2 C1 1.262(3) . ?
O3 N1 1.226(19) . ?
O4 N1 1.22(2) . ?
N1 C4 1.44(2) . ?
O3' N1' 1.181(18) . ?
O4' N1' 1.16(2) . ?
N1' C4 1.552(15) . ?
O2W Zn1 1.9642(19) 3_665 ?
O2W Eu1 2.4544(18) 3_665 ?
O2W H2W 0.77(2) . ?
O5 C8 1.260(3) . ?
O5 Zn1 2.0033(18) 1_565 ?
O6 C8 1.257(3) . ?
O6 Eu1 2.4556(19) 3_675 ?
O7 C9 1.269(3) . ?
O8 C9 1.246(3) . ?
O9 N2 1.231(15) . ?
O9' N2 1.220(11) . ?
O10 C14 1.250(3) . ?
O10 Eu1 2.4510(18) 3_665 ?
O11 C14 1.254(3) . ?
N2 O9 1.231(15) 2_654 ?
N2 O9' 1.220(11) 2_654 ?
N2 C12 1.480(6) . ?
N3 C17 1.328(4) . ?
N3 C18 1.339(4) . ?
N3 Zn1 2.042(2) 3_765 ?
C1 C2 1.507(4) . ?
C2 C3 1.388(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(4) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(4) . ?
C6 C8 1.503(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.505(4) . ?
C10 C11 1.389(4) . ?
C10 C13 1.395(3) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 C11 1.378(3) 2_654 ?
C13 C10 1.395(3) 2_654 ?
C13 H13 0.9300 . ?
C14 C15 1.514(4) . ?
C15 C16 1.369(4) . ?
C15 C19 1.378(4) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.383(4) . ?
C18 H18 0.9300 . ?
C19 H19 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
O11 Eu1 O1 77.92(7) . . ?
O11 Eu1 O2W 77.62(7) . . ?
O1 Eu1 O2W 146.71(7) . . ?
O11 Eu1 O10 135.40(7) . 3_665 ?
O1 Eu1 O10 104.72(7) . 3_665 ?
O2W Eu1 O10 78.09(6) . 3_665 ?
O11 Eu1 O2W 68.96(7) . 3_665 ?
O1 Eu1 O2W 75.59(6) . 3_665 ?
O2W Eu1 O2W 74.74(7) . 3_665 ?
O10 Eu1 O2W 68.83(6) 3_665 3_665 ?
O11 Eu1 O6 134.14(7) . 3_675 ?
O1 Eu1 O6 139.73(6) . 3_675 ?
O2W Eu1 O6 73.13(6) . 3_675 ?
O10 Eu1 O6 70.92(6) 3_665 3_675 ?
O2W Eu1 O6 132.45(6) 3_665 3_675 ?
O11 Eu1 O1W 145.57(7) . . ?
O1 Eu1 O1W 71.84(7) . . ?
O2W Eu1 O1W 136.55(7) . . ?
O10 Eu1 O1W 69.84(7) 3_665 . ?
O2W Eu1 O1W 117.27(7) 3_665 . ?
O6 Eu1 O1W 69.21(7) 3_675 . ?
O11 Eu1 O7 83.25(7) . . ?
O1 Eu1 O7 78.37(7) . . ?
O2W Eu1 O7 120.45(6) . . ?
O10 Eu1 O7 141.32(7) 3_665 . ?
O2W Eu1 O7 145.12(7) 3_665 . ?
O6 Eu1 O7 82.11(6) 3_675 . ?
O1W Eu1 O7 74.98(7) . . ?
O11 Eu1 O8 67.37(7) . . ?
O1 Eu1 O8 119.80(7) . . ?
O2W Eu1 O8 69.73(6) . . ?
O10 Eu1 O8 134.64(7) 3_665 . ?
O2W Eu1 O8 128.07(6) 3_665 . ?
O6 Eu1 O8 69.70(6) 3_675 . ?
O1W Eu1 O8 114.61(7) . . ?
O7 Eu1 O8 50.88(6) . . ?
O11 Eu1 C9 75.01(7) . . ?
O1 Eu1 C9 100.33(7) . . ?
O2W Eu1 C9 94.77(7) . . ?
O10 Eu1 C9 143.90(7) 3_665 . ?
O2W Eu1 C9 143.82(7) 3_665 . ?
O6 Eu1 C9 73.13(7) 3_675 . ?
O1W Eu1 C9 94.37(7) . . ?
O7 Eu1 C9 25.69(7) . . ?
O8 Eu1 C9 25.25(7) . . ?
O11 Eu1 Zn1 103.43(5) . 3_665 ?
O1 Eu1 Zn1 168.88(5) . 3_665 ?
O2W Eu1 Zn1 28.19(4) . 3_665 ?
O10 Eu1 Zn1 66.40(5) 3_665 3_665 ?
O2W Eu1 Zn1 94.46(4) 3_665 3_665 ?
O6 Eu1 Zn1 45.69(4) 3_675 3_665 ?
O1W Eu1 Zn1 109.45(5) . 3_665 ?
O7 Eu1 Zn1 112.73(5) . 3_665 ?
O8 Eu1 Zn1 70.22(4) . 3_665 ?
C9 Eu1 Zn1 90.63(5) . 3_665 ?
O11 Eu1 Zn1 53.28(5) . . ?
O1 Eu1 Zn1 53.91(5) . . ?
O2W Eu1 Zn1 93.15(4) . . ?
O10 Eu1 Zn1 91.63(5) 3_665 . ?
O2W Eu1 Zn1 27.01(4) 3_665 . ?
O6 Eu1 Zn1 159.46(4) 3_675 . ?
O1W Eu1 Zn1 115.76(5) . . ?
O7 Eu1 Zn1 118.35(5) . . ?
O8 Eu1 Zn1 120.55(5) . . ?
C9 Eu1 Zn1 124.29(5) . . ?
Zn1 Eu1 Zn1 117.898(7) 3_665 . ?
O11 Eu1 H1WB 161.1 . . ?
O1 Eu1 H1WB 83.5 . . ?
O2W Eu1 H1WB 120.9 . . ?
O10 Eu1 H1WB 53.5 3_665 . ?
O2W Eu1 H1WB 110.0 3_665 . ?
O6 Eu1 H1WB 61.3 3_675 . ?
O1W Eu1 H1WB 17.2 . . ?
O7 Eu1 H1WB 89.4 . . ?
O8 Eu1 H1WB 120.4 . . ?
C9 Eu1 H1WB 105.1 . . ?
Zn1 Eu1 H1WB 95.5 3_665 . ?
Zn1 Eu1 H1WB 117.2 . . ?
O11 Eu1 H2W 66.1(7) . . ?
O1 Eu1 H2W 142.5(7) . . ?
O2W Eu1 H2W 16.2(5) . . ?
O10 Eu1 H2W 94.2(6) 3_665 . ?
O2W Eu1 H2W 81.8(7) 3_665 . ?
O6 Eu1 H2W 76.9(7) 3_675 . ?
O1W Eu1 H2W 145.6(7) . . ?
O7 Eu1 H2W 106.3(6) . . ?
O8 Eu1 H2W 55.6(6) . . ?
C9 Eu1 H2W 80.8(6) . . ?
Zn1 Eu1 H2W 37.3(7) 3_665 . ?
Zn1 Eu1 H2W 94.2(7) . . ?
H1WB Eu1 H2W 132.8 . . ?
O2W Zn1 O2 102.74(8) 3_665 . ?
O2W Zn1 O5 106.98(8) 3_665 1_545 ?
O2 Zn1 O5 112.83(8) . 1_545 ?
O2W Zn1 N3 132.90(9) 3_665 3_765 ?
O2 Zn1 N3 100.61(9) . 3_765 ?
O5 Zn1 N3 100.58(9) 1_545 3_765 ?
O2W Zn1 Eu1 36.01(5) 3_665 3_665 ?
O2 Zn1 Eu1 138.53(6) . 3_665 ?
O5 Zn1 Eu1 85.31(5) 1_545 3_665 ?
N3 Zn1 Eu1 112.71(7) 3_765 3_665 ?
O2W Zn1 Eu1 34.57(5) 3_665 . ?
O2 Zn1 Eu1 84.05(6) . . ?
O5 Zn1 Eu1 141.52(6) 1_545 . ?
N3 Zn1 Eu1 110.24(7) 3_765 . ?
Eu1 Zn1 Eu1 62.102(7) 3_665 . ?
C1 O1 Eu1 146.10(19) . . ?
Eu1 O1W H1WA 147.2 . . ?
Eu1 O1W H1WB 103.5 . . ?
H1WA O1W H1WB 107.7 . . ?
C1 O2 Zn1 120.72(18) . . ?
O3 N1 O4 117.2(17) . . ?
O3 N1 C4 121.0(14) . . ?
O4 N1 C4 121.8(15) . . ?
O4' N1' O3' 124.9(14) . . ?
O4' N1' C4 116.7(14) . . ?
O3' N1' C4 118.1(13) . . ?
Zn1 O2W Eu1 115.81(8) 3_665 . ?
Zn1 O2W Eu1 118.42(8) 3_665 3_665 ?
Eu1 O2W Eu1 105.26(7) . 3_665 ?
Zn1 O2W H2W 105(3) 3_665 . ?
Eu1 O2W H2W 101(2) . . ?
Eu1 O2W H2W 110(2) 3_665 . ?
C8 O5 Zn1 106.88(17) . 1_565 ?
C8 O6 Eu1 131.41(17) . 3_675 ?
C9 O7 Eu1 94.84(16) . . ?
C9 O8 Eu1 92.53(17) . . ?
C14 O10 Eu1 133.69(17) . 3_665 ?
C14 O11 Eu1 133.87(18) . . ?
O9 N2 O9 125.3(18) . 2_654 ?
O9' N2 O9' 125.4(14) . 2_654 ?
O9 N2 C12 117.3(9) . . ?
O9 N2 C12 117.3(9) 2_654 . ?
O9' N2 C12 117.3(7) . . ?
O9' N2 C12 117.3(7) 2_654 . ?
C17 N3 C18 117.6(3) . . ?
C17 N3 Zn1 120.6(2) . 3_765 ?
C18 N3 Zn1 121.74(19) . 3_765 ?
O1 C1 O2 126.1(3) . . ?
O1 C1 C2 118.1(2) . . ?
O2 C1 C2 115.8(2) . . ?
C3 C2 C7 119.7(2) . . ?
C3 C2 C1 119.5(2) . . ?
C7 C2 C1 120.9(2) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
N1 C4 C5 117.2(7) . . ?
N1 C4 C3 118.3(7) . . ?
C5 C4 C3 123.3(3) . . ?
C5 C4 N1' 117.4(7) . . ?
C3 C4 N1' 118.2(7) . . ?
C4 C5 C6 118.1(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 H5 121.0 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 C8 119.4(2) . . ?
C7 C6 C8 120.4(2) . . ?
C2 C7 C6 120.7(2) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O6 C8 O5 123.7(2) . . ?
O6 C8 C6 118.0(2) . . ?
O5 C8 C6 118.3(2) . . ?
O8 C9 O7 121.5(3) . . ?
O8 C9 C10 118.5(2) . . ?
O7 C9 C10 120.0(2) . . ?
O8 C9 Eu1 62.22(15) . . ?
O7 C9 Eu1 59.47(14) . . ?
C10 C9 Eu1 172.63(19) . . ?
C11 C10 C13 119.5(3) . . ?
C11 C10 C9 120.9(2) . . ?
C13 C10 C9 119.5(3) . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C11 123.1(4) . 2_654 ?
C11 C12 N2 118.45(19) . . ?
C11 C12 N2 118.45(19) 2_654 . ?
C10 C13 C10 120.9(4) 2_654 . ?
C10 C13 H13 119.6 2_654 . ?
C10 C13 H13 119.6 . . ?
O10 C14 O11 126.3(3) . . ?
O10 C14 C15 117.3(2) . . ?
O11 C14 C15 116.4(2) . . ?
C16 C15 C19 117.8(3) . . ?
C16 C15 C14 121.4(3) . . ?
C19 C15 C14 120.6(2) . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N3 C17 C16 122.7(3) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N3 C18 C19 122.6(3) . . ?
N3 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C15 C19 C18 119.3(3) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?

_refine_diff_density_max         0.785
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_2EuZn
_database_code_depnum_ccdc_archive 'CCDC 1480050'
_audit_update_record             
;
2016-10-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 Eu N3 O15 Zn'
_chemical_formula_weight         775.68

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'
Eu Eu -0.1578 3.6682 '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                   12.4323(17)
_cell_length_b                   12.9418(18)
_cell_length_c                   15.241(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.588(2)
_cell_angle_gamma                90
_cell_volume                     2440.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1035
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      22.10

_exptl_crystal_description       block
_exptl_crystal_colour            pale-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.617
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12181
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4406
_reflns_number_gt                4047
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+2.5075P] 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         4406
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
C1 C 0.5963(3) 0.3404(2) 0.1204(2) 0.0187(8) Uani 1 1 d . . . . .
C2 C 0.5000(3) 0.4080(2) 0.0978(2) 0.0167(7) Uani 1 1 d . . . . .
C3 C 0.4760(3) 0.4907(2) 0.1512(2) 0.0174(7) Uani 1 1 d . . . . .
H3 H 0.5238 0.5083 0.1997 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3817(3) 0.5470(3) 0.1328(2) 0.0171(7) Uani 1 1 d . . . . .
C5 C 0.3093(3) 0.5213(3) 0.0613(2) 0.0216(8) Uani 1 1 d . . . . .
H5 H 0.2461 0.5589 0.0480 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3342(3) 0.4381(3) 0.0105(2) 0.0207(8) Uani 1 1 d . . . . .
C7 C 0.4278(3) 0.3819(3) 0.0260(2) 0.0187(8) Uani 1 1 d . . . . .
H7 H 0.4426 0.3275 -0.0109 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3505(3) 0.6289(3) 0.1959(2) 0.0186(8) Uani 1 1 d . . . . .
C9 C 0.6632(3) -0.0932(3) -0.0501(2) 0.0170(8) Uani 1 1 d . . . . .
C10 C 0.7034(3) -0.1782(3) -0.1061(2) 0.0176(7) Uani 1 1 d . . . . .
C11 C 0.6410(3) -0.2169(3) -0.1794(2) 0.0202(8) Uani 1 1 d . . . . .
H11 H 0.5734 -0.1885 -0.1962 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6792(3) -0.2981(3) -0.2277(2) 0.0231(8) Uani 1 1 d . . . . .
C13 C 0.7797(4) -0.3396(3) -0.2027(3) 0.0273(9) Uani 1 1 d . . . . .
H13 H 0.8058 -0.3942 -0.2342 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8411(3) -0.2989(3) -0.1301(3) 0.0262(9) Uani 1 1 d . . . . .
C15 C 0.8041(3) -0.2185(3) -0.0816(2) 0.0233(8) Uani 1 1 d . . . . .
H15 H 0.8467 -0.1921 -0.0332 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6066(4) -0.3423(3) -0.3052(2) 0.0276(9) Uani 1 1 d . . . . .
C17 C 0.8867(3) 0.1355(3) 0.1678(2) 0.0206(8) Uani 1 1 d . . . . .
C18 C 0.9784(3) 0.0606(3) 0.1705(2) 0.0204(8) Uani 1 1 d . . . . .
C19 C 1.0720(3) 0.0778(3) 0.2237(3) 0.0235(9) Uani 1 1 d . . . . .
H19 H 1.0829 0.1401 0.2535 0.028 Uiso 1 1 calc R U . . .
C20 C 1.1496(3) 0.0021(3) 0.2325(3) 0.0234(8) Uani 1 1 d . . . . .
H20 H 1.2133 0.0151 0.2680 0.028 Uiso 1 1 calc R U . . .
C21 C 1.0474(4) -0.1053(3) 0.1381(3) 0.0342(11) Uani 1 1 d . . . . .
H21 H 1.0387 -0.1682 0.1087 0.041 Uiso 1 1 calc R U . . .
C22 C 0.9670(4) -0.0321(3) 0.1240(3) 0.0341(11) Uani 1 1 d . . . . .
H22 H 0.9065 -0.0443 0.0845 0.041 Uiso 1 1 calc R U . . .
Eu1 Eu 0.62505(2) 0.07327(2) 0.07883(2) 0.01306(7) Uani 1 1 d . . . . .
N1 N 0.2534(3) 0.4045(3) -0.0615(2) 0.0331(9) Uani 1 1 d . . . . .
N2 N 0.9485(3) -0.3423(3) -0.1030(3) 0.0408(10) Uani 1 1 d . . . . .
N3 N 1.1374(3) -0.0898(2) 0.1921(2) 0.0204(7) Uani 1 1 d . . . . .
O1 O 0.6021(2) 0.25727(19) 0.08001(16) 0.0252(6) Uani 1 1 d . . . . .
O2 O 0.6660(2) 0.37285(18) 0.18073(18) 0.0256(6) Uani 1 1 d . . . . .
O3 O 0.3915(2) 0.62655(19) 0.27361(16) 0.0268(6) Uani 1 1 d . . . . .
O4 O 0.2806(2) 0.69456(19) 0.16557(17) 0.0246(6) Uani 1 1 d . . . . .
O5 O 0.1625(3) 0.4381(3) -0.0624(2) 0.0601(11) Uani 1 1 d . . . . .
O6 O 0.2815(4) 0.3454(3) -0.1158(3) 0.0732(14) Uani 1 1 d . . . . .
O7 O 0.7310(2) -0.0470(2) 0.00120(18) 0.0266(6) Uani 1 1 d . . . . .
O8 O 0.5632(2) -0.07103(18) -0.05423(18) 0.0238(6) Uani 1 1 d . . . . .
O9 O 0.5221(3) -0.2961(3) -0.3271(2) 0.0604(11) Uani 1 1 d . . . . .
O10 O 0.6376(3) -0.4235(2) -0.33922(19) 0.0389(8) Uani 1 1 d . . . . .
O11 O 0.9760(4) -0.4197(3) -0.1405(3) 0.0744(14) Uani 1 1 d . . . . .
O12 O 1.0060(3) -0.2976(3) -0.0452(2) 0.0573(10) Uani 1 1 d . . . . .
O13 O 0.8990(2) 0.21433(19) 0.21536(18) 0.0272(6) Uani 1 1 d . . . . .
O14 O 0.8018(2) 0.1148(2) 0.1211(2) 0.0391(8) Uani 1 1 d . . . . .
O1W O 0.6378(2) 0.1420(2) -0.06600(16) 0.0289(6) Uani 1 1 d . . . . .
H1W H 0.6793 0.1906 -0.0733 0.043 Uiso 1 1 d R U . . .
H2W H 0.5803 0.1532 -0.0971 0.043 Uiso 1 1 d R U . . .
Zn1 Zn 0.77353(3) 0.29169(3) 0.25021(3) 0.01802(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.245(4) . ?
C1 O2 1.271(4) . ?
C1 C2 1.495(5) . ?
C2 C7 1.387(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(5) . ?
C4 C8 1.507(5) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(5) . ?
C6 N1 1.479(5) . ?
C7 H7 0.9300 . ?
C8 O3 1.243(4) . ?
C8 O4 1.270(4) . ?
C9 O7 1.245(4) . ?
C9 O8 1.271(5) . ?
C9 C10 1.508(5) . ?
C10 C15 1.374(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(6) . ?
C12 C16 1.527(5) . ?
C13 C14 1.386(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 N2 1.470(5) . ?
C15 H15 0.9300 . ?
C16 O9 1.226(5) . ?
C16 O10 1.249(5) . ?
C17 O14 1.243(5) . ?
C17 O13 1.252(4) . ?
C17 C18 1.495(5) . ?
C18 C19 1.370(5) . ?
C18 C22 1.393(5) . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 N3 1.341(5) . ?
C20 H20 0.9300 . ?
C21 N3 1.339(5) . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Eu1 O14 2.293(3) . ?
Eu1 O10 2.303(3) 4_556 ?
Eu1 O8 2.334(3) 3_655 ?
Eu1 O3 2.380(2) 2_645 ?
Eu1 O1 2.399(2) . ?
Eu1 O1W 2.399(2) . ?
Eu1 O7 2.421(3) . ?
Eu1 O8 2.809(3) . ?
Eu1 Eu1 4.1933(5) 3_655 ?
N1 O6 1.203(5) . ?
N1 O5 1.210(5) . ?
N2 O11 1.219(5) . ?
N2 O12 1.224(5) . ?
N3 Zn1 2.040(3) 2_745 ?
O2 Zn1 1.933(2) . ?
O3 Eu1 2.380(2) 2_655 ?
O4 Zn1 1.962(3) 2_655 ?
O8 Eu1 2.334(3) 3_655 ?
O10 Eu1 2.303(3) 4 ?
O13 Zn1 1.969(3) . ?
O1W H1W 0.8273 . ?
O1W H2W 0.8306 . ?
Zn1 O4 1.962(3) 2_645 ?
Zn1 N3 2.040(3) 2_755 ?

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 C1 O2 125.1(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 116.6(3) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 118.8(3) . . ?
C3 C2 C1 121.7(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 C8 118.9(3) . . ?
C3 C4 C8 120.4(3) . . ?
C6 C5 C4 117.7(3) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C7 C6 C5 123.3(3) . . ?
C7 C6 N1 118.4(3) . . ?
C5 C6 N1 118.2(3) . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
O3 C8 O4 124.5(3) . . ?
O3 C8 C4 118.9(3) . . ?
O4 C8 C4 116.6(3) . . ?
O7 C9 O8 121.5(3) . . ?
O7 C9 C10 117.6(3) . . ?
O8 C9 C10 120.9(3) . . ?
C15 C10 C11 120.3(3) . . ?
C15 C10 C9 117.8(3) . . ?
C11 C10 C9 121.9(3) . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 C16 121.2(3) . . ?
C11 C12 C16 119.1(4) . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 121.9(4) . . ?
C15 C14 N2 118.5(4) . . ?
C13 C14 N2 119.6(4) . . ?
C10 C15 C14 118.8(3) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
O9 C16 O10 126.1(4) . . ?
O9 C16 C12 117.0(3) . . ?
O10 C16 C12 116.9(4) . . ?
O14 C17 O13 123.8(3) . . ?
O14 C17 C18 118.6(3) . . ?
O13 C17 C18 117.6(3) . . ?
C19 C18 C22 118.6(3) . . ?
C19 C18 C17 120.9(3) . . ?
C22 C18 C17 120.3(3) . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
N3 C20 C19 122.8(3) . . ?
N3 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
N3 C21 C22 122.9(4) . . ?
N3 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C18 118.4(4) . . ?
C21 C22 H22 120.8 . . ?
C18 C22 H22 120.8 . . ?
O14 Eu1 O10 91.86(12) . 4_556 ?
O14 Eu1 O8 165.15(9) . 3_655 ?
O10 Eu1 O8 95.21(11) 4_556 3_655 ?
O14 Eu1 O3 80.52(11) . 2_645 ?
O10 Eu1 O3 74.87(10) 4_556 2_645 ?
O8 Eu1 O3 88.73(10) 3_655 2_645 ?
O14 Eu1 O1 82.91(10) . . ?
O10 Eu1 O1 146.45(9) 4_556 . ?
O8 Eu1 O1 83.99(9) 3_655 . ?
O3 Eu1 O1 71.58(8) 2_645 . ?
O14 Eu1 O1W 91.40(11) . . ?
O10 Eu1 O1W 143.51(10) 4_556 . ?
O8 Eu1 O1W 90.66(10) 3_655 . ?
O3 Eu1 O1W 141.38(9) 2_645 . ?
O1 Eu1 O1W 69.96(9) . . ?
O14 Eu1 O7 74.70(10) . . ?
O10 Eu1 O7 73.29(11) 4_556 . ?
O8 Eu1 O7 119.87(9) 3_655 . ?
O3 Eu1 O7 138.53(9) 2_645 . ?
O1 Eu1 O7 135.47(10) . . ?
O1W Eu1 O7 72.61(10) . . ?
O14 Eu1 O8 123.13(9) . . ?
O10 Eu1 O8 80.29(9) 4_556 . ?
O8 Eu1 O8 71.08(9) 3_655 . ?
O3 Eu1 O8 146.31(9) 2_645 . ?
O1 Eu1 O8 129.87(8) . . ?
O1W Eu1 O8 67.68(8) . . ?
O7 Eu1 O8 48.95(8) . . ?
O14 Eu1 Eu1 154.69(8) . 3_655 ?
O10 Eu1 Eu1 86.42(8) 4_556 3_655 ?
O8 Eu1 Eu1 39.32(6) 3_655 3_655 ?
O3 Eu1 Eu1 123.02(7) 2_645 3_655 ?
O1 Eu1 Eu1 111.78(6) . 3_655 ?
O1W Eu1 Eu1 75.64(7) . 3_655 ?
O7 Eu1 Eu1 80.64(6) . 3_655 ?
O8 Eu1 Eu1 31.77(6) . 3_655 ?
O6 N1 O5 123.7(4) . . ?
O6 N1 C6 118.4(4) . . ?
O5 N1 C6 118.0(3) . . ?
O11 N2 O12 123.7(4) . . ?
O11 N2 C14 118.1(4) . . ?
O12 N2 C14 118.2(4) . . ?
C21 N3 C20 117.7(3) . . ?
C21 N3 Zn1 122.6(3) . 2_745 ?
C20 N3 Zn1 115.9(2) . 2_745 ?
C1 O1 Eu1 150.9(2) . . ?
C1 O2 Zn1 127.1(2) . . ?
C8 O3 Eu1 147.3(3) . 2_655 ?
C8 O4 Zn1 117.2(2) . 2_655 ?
C9 O7 Eu1 104.4(2) . . ?
C9 O8 Eu1 164.9(2) . 3_655 ?
C9 O8 Eu1 85.2(2) . . ?
Eu1 O8 Eu1 108.92(9) 3_655 . ?
C16 O10 Eu1 157.7(3) . 4 ?
C17 O13 Zn1 121.0(2) . . ?
C17 O14 Eu1 161.5(3) . . ?
Eu1 O1W H1W 120.1 . . ?
Eu1 O1W H2W 117.3 . . ?
H1W O1W H2W 107.8 . . ?
O2 Zn1 O4 116.33(12) . 2_645 ?
O2 Zn1 O13 130.71(12) . . ?
O4 Zn1 O13 100.47(11) 2_645 . ?
O2 Zn1 N3 98.33(11) . 2_755 ?
O4 Zn1 N3 113.97(11) 2_645 2_755 ?
O13 Zn1 N3 95.03(12) . 2_755 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -7.6(5) . . . . ?
O2 C1 C2 C7 172.9(3) . . . . ?
O1 C1 C2 C3 166.6(3) . . . . ?
O2 C1 C2 C3 -12.9(5) . . . . ?
C7 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 -174.6(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C2 C3 C4 C8 173.6(3) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C8 C4 C5 C6 -172.6(3) . . . . ?
C4 C5 C6 C7 -1.8(6) . . . . ?
C4 C5 C6 N1 174.9(3) . . . . ?
C5 C6 C7 C2 1.8(6) . . . . ?
N1 C6 C7 C2 -174.9(3) . . . . ?
C3 C2 C7 C6 -0.6(5) . . . . ?
C1 C2 C7 C6 173.7(3) . . . . ?
C5 C4 C8 O3 153.4(3) . . . . ?
C3 C4 C8 O3 -19.8(5) . . . . ?
C5 C4 C8 O4 -24.6(5) . . . . ?
C3 C4 C8 O4 162.2(3) . . . . ?
O7 C9 C10 C15 17.1(5) . . . . ?
O8 C9 C10 C15 -161.6(3) . . . . ?
O7 C9 C10 C11 -164.1(3) . . . . ?
O8 C9 C10 C11 17.2(5) . . . . ?
C15 C10 C11 C12 1.1(5) . . . . ?
C9 C10 C11 C12 -177.6(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C16 177.2(3) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C16 C12 C13 C14 -178.0(4) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C12 C13 C14 N2 -179.9(3) . . . . ?
C11 C10 C15 C14 -1.0(5) . . . . ?
C9 C10 C15 C14 177.8(3) . . . . ?
C13 C14 C15 C10 0.2(6) . . . . ?
N2 C14 C15 C10 -179.4(3) . . . . ?
C13 C12 C16 O9 -174.7(4) . . . . ?
C11 C12 C16 O9 7.8(6) . . . . ?
C13 C12 C16 O10 6.9(6) . . . . ?
C11 C12 C16 O10 -170.6(4) . . . . ?
O14 C17 C18 C19 -177.3(4) . . . . ?
O13 C17 C18 C19 0.4(6) . . . . ?
O14 C17 C18 C22 -2.3(6) . . . . ?
O13 C17 C18 C22 175.4(4) . . . . ?
C22 C18 C19 C20 -2.6(6) . . . . ?
C17 C18 C19 C20 172.4(4) . . . . ?
C18 C19 C20 N3 -1.1(6) . . . . ?
N3 C21 C22 C18 -2.3(7) . . . . ?
C19 C18 C22 C21 4.2(7) . . . . ?
C17 C18 C22 C21 -170.9(4) . . . . ?
C7 C6 N1 O6 -16.5(6) . . . . ?
C5 C6 N1 O6 166.6(4) . . . . ?
C7 C6 N1 O5 163.3(4) . . . . ?
C5 C6 N1 O5 -13.6(6) . . . . ?
C15 C14 N2 O11 172.7(4) . . . . ?
C13 C14 N2 O11 -6.8(6) . . . . ?
C15 C14 N2 O12 -8.7(6) . . . . ?
C13 C14 N2 O12 171.8(4) . . . . ?
C22 C21 N3 C20 -1.3(7) . . . . ?
C22 C21 N3 Zn1 155.9(4) . . . 2_745 ?
C19 C20 N3 C21 3.1(6) . . . . ?
C19 C20 N3 Zn1 -155.7(3) . . . 2_745 ?
O2 C1 O1 Eu1 52.5(7) . . . . ?
C2 C1 O1 Eu1 -127.0(4) . . . . ?
O1 C1 O2 Zn1 -19.6(6) . . . . ?
C2 C1 O2 Zn1 159.9(2) . . . . ?
O4 C8 O3 Eu1 82.6(5) . . . 2_655 ?
C4 C8 O3 Eu1 -95.3(5) . . . 2_655 ?
O3 C8 O4 Zn1 -4.9(5) . . . 2_655 ?
C4 C8 O4 Zn1 173.0(2) . . . 2_655 ?
O8 C9 O7 Eu1 1.4(4) . . . . ?
C10 C9 O7 Eu1 -177.3(2) . . . . ?
O7 C9 O8 Eu1 -160.9(7) . . . 3_655 ?
C10 C9 O8 Eu1 17.8(11) . . . 3_655 ?
O7 C9 O8 Eu1 -1.2(3) . . . . ?
C10 C9 O8 Eu1 177.5(3) . . . . ?
O9 C16 O10 Eu1 -16.9(10) . . . 4 ?
C12 C16 O10 Eu1 161.3(5) . . . 4 ?
O14 C17 O13 Zn1 19.2(5) . . . . ?
C18 C17 O13 Zn1 -158.4(3) . . . . ?
O13 C17 O14 Eu1 -64.4(10) . . . . ?
C18 C17 O14 Eu1 113.2(8) . . . . ?

_refine_diff_density_max         0.924
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_3TbZn
_database_code_depnum_ccdc_archive 'CCDC 1480051'
_audit_update_record             
;
2016-10-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 N3 O15 Tb Zn'
_chemical_formula_weight         782.64

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'
Tb Tb -0.1723 4.1537 '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                   12.4296(12)
_cell_length_b                   12.9364(12)
_cell_length_c                   15.1888(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.6600(10)
_cell_angle_gamma                90
_cell_volume                     2430.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    835
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      21.20

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.961
_shelx_estimated_absorpt_T_min   0.346
_shelx_estimated_absorpt_T_max   0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12181
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4397
_reflns_number_gt                4006
_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    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+1.0863P] 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         4397
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
C1 C 0.5962(3) 0.3401(3) 0.1203(2) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.4990(3) 0.4077(2) 0.0971(2) 0.0174(7) Uani 1 1 d . . . . .
C3 C 0.4761(2) 0.4904(2) 0.1512(2) 0.0177(7) Uani 1 1 d . . . . .
H3 H 0.5240 0.5077 0.1999 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3814(3) 0.5470(2) 0.1324(2) 0.0182(7) Uani 1 1 d . . . . .
C5 C 0.3092(3) 0.5208(3) 0.0608(2) 0.0219(7) Uani 1 1 d . . . . .
H5 H 0.2458 0.5584 0.0476 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3333(3) 0.4378(3) 0.0094(2) 0.0206(7) Uani 1 1 d . . . . .
C7 C 0.4274(3) 0.3811(3) 0.0253(2) 0.0200(7) Uani 1 1 d . . . . .
H7 H 0.4421 0.3263 -0.0114 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3501(3) 0.6293(3) 0.1950(2) 0.0193(7) Uani 1 1 d . . . . .
C9 C 0.8512(3) 0.5018(3) 0.2683(2) 0.0235(8) Uani 1 1 d . . . . .
H9 H 0.7871 0.5151 0.2332 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9289(3) 0.5774(3) 0.2766(2) 0.0227(8) Uani 1 1 d . . . . .
H10 H 0.9183 0.6395 0.2462 0.027 Uiso 1 1 calc R U . . .
C11 C 1.0226(3) 0.5599(3) 0.3306(2) 0.0206(7) Uani 1 1 d . . . . .
C12 C 1.0337(3) 0.4676(3) 0.3762(3) 0.0325(9) Uani 1 1 d . . . . .
H12 H 1.0947 0.4551 0.4153 0.039 Uiso 1 1 calc R U . . .
C13 C 0.9533(3) 0.3943(3) 0.3631(3) 0.0348(10) Uani 1 1 d . . . . .
H13 H 0.9617 0.3317 0.3932 0.042 Uiso 1 1 calc R U . . .
C14 C 1.1150(2) 0.6357(3) 0.3327(2) 0.0206(7) Uani 1 1 d . . . . .
C15 C 0.3396(3) 0.0935(3) 0.0501(2) 0.0175(7) Uani 1 1 d . . . . .
C16 C 0.2985(3) 0.1780(3) 0.1061(2) 0.0171(7) Uani 1 1 d . . . . .
C17 C 0.1968(3) 0.2180(3) 0.0813(2) 0.0224(7) Uani 1 1 d . . . . .
H17 H 0.1544 0.1913 0.0328 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1597(3) 0.2978(3) 0.1293(2) 0.0256(8) Uani 1 1 d . . . . .
C19 C 0.2199(3) 0.3397(3) 0.2021(2) 0.0257(8) Uani 1 1 d . . . . .
H19 H 0.1931 0.3945 0.2330 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3204(3) 0.2986(3) 0.2278(2) 0.0227(8) Uani 1 1 d . . . . .
C21 C 0.3598(3) 0.2174(3) 0.1798(2) 0.0209(7) Uani 1 1 d . . . . .
H21 H 0.4275 0.1895 0.1973 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3929(3) 0.3440(3) 0.3050(2) 0.0280(8) Uani 1 1 d . . . . .
N1 N 0.2530(3) 0.4042(3) -0.0622(2) 0.0330(8) Uani 1 1 d . . . . .
N2 N 0.8633(2) 0.4099(2) 0.30844(19) 0.0206(6) Uani 1 1 d . . . . .
N3 N 0.0514(3) 0.3405(3) 0.1019(2) 0.0389(8) Uani 1 1 d . . . . .
O1 O 0.60097(19) 0.25641(18) 0.08030(15) 0.0247(5) Uani 1 1 d . . . . .
O2 O 0.66566(18) 0.37332(18) 0.18070(17) 0.0267(6) Uani 1 1 d . . . . .
O3 O 0.3904(2) 0.62729(19) 0.27341(15) 0.0267(6) Uani 1 1 d . . . . .
O4 O 0.28045(19) 0.69511(19) 0.16397(15) 0.0252(5) Uani 1 1 d . . . . .
O5 O 0.1620(2) 0.4371(3) -0.0632(2) 0.0583(10) Uani 1 1 d . . . . .
O6 O 0.2804(3) 0.3447(3) -0.1169(2) 0.0704(12) Uani 1 1 d . . . . .
O7 O 1.10241(18) 0.71383(19) 0.28460(17) 0.0282(6) Uani 1 1 d . . . . .
O8 O 1.19935(19) 0.6144(2) 0.38004(19) 0.0368(7) Uani 1 1 d . . . . .
O9 O 0.43988(18) 0.07160(18) 0.05647(17) 0.0248(6) Uani 1 1 d . . . . .
O10 O 0.27329(19) 0.04736(19) -0.00234(16) 0.0261(6) Uani 1 1 d . . . . .
O11 O 0.4772(2) 0.2979(3) 0.3289(2) 0.0575(9) Uani 1 1 d . . . . .
O12 O 0.3618(3) 0.4266(2) 0.33834(18) 0.0397(7) Uani 1 1 d . . . . .
O13 O 0.0231(3) 0.4169(3) 0.1396(3) 0.0732(12) Uani 1 1 d . . . . .
O14 O -0.0057(2) 0.2952(3) 0.0443(2) 0.0545(9) Uani 1 1 d . . . . .
O1W O 0.6377(2) 0.14079(19) -0.06419(15) 0.0279(6) Uani 1 1 d . . . . .
H1W H 0.6719 0.1954 -0.0693 0.042 Uiso 1 1 d R U . . .
H2W H 0.5813 0.1514 -0.0972 0.042 Uiso 1 1 d R U . . .
Tb1 Tb 0.62524(2) 0.07412(2) 0.08005(2) 0.01341(6) Uani 1 1 d . . . . .
Zn1 Zn 0.77330(3) 0.29198(3) 0.25089(3) 0.01879(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.245(4) . ?
C1 O2 1.272(4) . ?
C1 C2 1.505(4) . ?
C2 C7 1.382(5) . ?
C2 C3 1.396(5) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(5) . ?
C4 C8 1.505(5) . ?
C5 C6 1.378(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(5) . ?
C6 N1 1.467(4) . ?
C7 H7 0.9300 . ?
C8 O3 1.246(4) . ?
C8 O4 1.270(4) . ?
C9 N2 1.338(4) . ?
C9 C10 1.372(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(5) . ?
C11 C14 1.508(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9300 . ?
C13 N2 1.341(4) . ?
C13 H13 0.9300 . ?
C14 O8 1.242(4) . ?
C14 O7 1.248(4) . ?
C15 O10 1.242(4) . ?
C15 O9 1.272(4) . ?
C15 C16 1.505(5) . ?
C15 Tb1 2.996(3) 3_655 ?
C16 C17 1.383(5) . ?
C16 C21 1.388(4) . ?
C17 C18 1.370(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C18 N3 1.476(5) . ?
C19 C20 1.378(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(5) . ?
C20 C22 1.525(5) . ?
C21 H21 0.9300 . ?
C22 O11 1.229(5) . ?
C22 O12 1.260(4) . ?
N1 O6 1.206(4) . ?
N1 O5 1.207(4) . ?
N2 Zn1 2.036(3) . ?
N3 O13 1.212(4) . ?
N3 O14 1.221(4) . ?
O1 Tb1 2.377(2) . ?
O2 Zn1 1.937(2) . ?
O3 Tb1 2.356(2) 2_655 ?
O4 Zn1 1.965(2) 2_655 ?
O7 Zn1 1.966(2) 2_755 ?
O8 Tb1 2.265(2) 2_755 ?
O9 Tb1 2.297(2) . ?
O9 Tb1 2.860(2) 3_655 ?
O10 Tb1 2.397(2) 3_655 ?
O12 Tb1 2.272(2) 2_655 ?
O1W Tb1 2.374(2) . ?
O1W H1W 0.8317 . ?
O1W H2W 0.8321 . ?
Tb1 O8 2.265(2) 2_745 ?
Tb1 O12 2.272(2) 2_645 ?
Tb1 O3 2.356(2) 2_645 ?
Tb1 O10 2.397(2) 3_655 ?
Tb1 O9 2.860(2) 3_655 ?
Tb1 C15 2.996(3) 3_655 ?
Zn1 O4 1.965(2) 2_645 ?
Zn1 O7 1.966(2) 2_745 ?

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 C1 O2 125.7(3) . . ?
O1 C1 C2 117.9(3) . . ?
O2 C1 C2 116.4(3) . . ?
C7 C2 C3 120.2(3) . . ?
C7 C2 C1 118.6(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 C8 118.8(3) . . ?
C3 C4 C8 120.6(3) . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C5 C6 C7 122.8(3) . . ?
C5 C6 N1 118.7(3) . . ?
C7 C6 N1 118.3(3) . . ?
C6 C7 C2 118.3(3) . . ?
C6 C7 H7 120.9 . . ?
C2 C7 H7 120.9 . . ?
O3 C8 O4 124.3(3) . . ?
O3 C8 C4 118.9(3) . . ?
O4 C8 C4 116.7(3) . . ?
N2 C9 C10 123.1(3) . . ?
N2 C9 H9 118.5 . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 C14 120.2(3) . . ?
C12 C11 C14 120.9(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
N2 C13 C12 122.3(4) . . ?
N2 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
O8 C14 O7 124.6(3) . . ?
O8 C14 C11 117.7(3) . . ?
O7 C14 C11 117.6(3) . . ?
O10 C15 O9 121.6(3) . . ?
O10 C15 C16 118.1(3) . . ?
O9 C15 C16 120.3(3) . . ?
O10 C15 Tb1 50.13(16) . 3_655 ?
O9 C15 Tb1 71.52(18) . 3_655 ?
C16 C15 Tb1 168.1(2) . 3_655 ?
C17 C16 C21 119.8(3) . . ?
C17 C16 C15 118.1(3) . . ?
C21 C16 C15 122.2(3) . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 122.5(3) . . ?
C17 C18 N3 118.5(3) . . ?
C19 C18 N3 119.0(3) . . ?
C20 C19 C18 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 C22 121.3(3) . . ?
C21 C20 C22 118.7(3) . . ?
C16 C21 C20 120.3(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O11 C22 O12 125.5(3) . . ?
O11 C22 C20 117.5(3) . . ?
O12 C22 C20 117.0(3) . . ?
O6 N1 O5 123.0(3) . . ?
O6 N1 C6 118.8(3) . . ?
O5 N1 C6 118.2(3) . . ?
C9 N2 C13 117.7(3) . . ?
C9 N2 Zn1 116.0(2) . . ?
C13 N2 Zn1 122.8(2) . . ?
O13 N3 O14 123.7(4) . . ?
O13 N3 C18 118.1(4) . . ?
O14 N3 C18 118.2(3) . . ?
C1 O1 Tb1 151.0(2) . . ?
C1 O2 Zn1 126.6(2) . . ?
C8 O3 Tb1 147.8(2) . 2_655 ?
C8 O4 Zn1 116.5(2) . 2_655 ?
C14 O7 Zn1 121.4(2) . 2_755 ?
C14 O8 Tb1 160.2(3) . 2_755 ?
C15 O9 Tb1 165.6(2) . . ?
C15 O9 Tb1 83.52(19) . 3_655 ?
Tb1 O9 Tb1 109.29(8) . 3_655 ?
C15 O10 Tb1 106.4(2) . 3_655 ?
C22 O12 Tb1 157.4(3) . 2_655 ?
Tb1 O1W H1W 118.3 . . ?
Tb1 O1W H2W 119.3 . . ?
H1W O1W H2W 102.2 . . ?
O8 Tb1 O12 91.87(11) 2_745 2_645 ?
O8 Tb1 O9 165.74(9) 2_745 . ?
O12 Tb1 O9 95.12(10) 2_645 . ?
O8 Tb1 O3 81.19(9) 2_745 2_645 ?
O12 Tb1 O3 74.80(9) 2_645 2_645 ?
O9 Tb1 O3 88.65(9) . 2_645 ?
O8 Tb1 O1W 90.85(10) 2_745 . ?
O12 Tb1 O1W 143.23(9) 2_645 . ?
O9 Tb1 O1W 90.96(9) . . ?
O3 Tb1 O1W 141.71(9) 2_645 . ?
O8 Tb1 O1 83.69(9) 2_745 . ?
O12 Tb1 O1 146.52(9) 2_645 . ?
O9 Tb1 O1 83.62(8) . . ?
O3 Tb1 O1 71.73(8) 2_645 . ?
O1W Tb1 O1 70.18(8) . . ?
O8 Tb1 O10 75.14(9) 2_745 3_655 ?
O12 Tb1 O10 72.89(10) 2_645 3_655 ?
O9 Tb1 O10 118.83(8) . 3_655 ?
O3 Tb1 O10 138.85(8) 2_645 3_655 ?
O1W Tb1 O10 72.45(9) . 3_655 ?
O1 Tb1 O10 136.39(8) . 3_655 ?
O8 Tb1 O9 122.81(8) 2_745 3_655 ?
O12 Tb1 O9 80.91(9) 2_645 3_655 ?
O9 Tb1 O9 70.71(8) . 3_655 ?
O3 Tb1 O9 146.48(8) 2_645 3_655 ?
O1W Tb1 O9 67.03(8) . 3_655 ?
O1 Tb1 O9 128.91(7) . 3_655 ?
O10 Tb1 O9 48.39(7) 3_655 3_655 ?
O8 Tb1 C15 98.29(9) 2_745 3_655 ?
O12 Tb1 C15 75.24(9) 2_645 3_655 ?
O9 Tb1 C15 95.51(8) . 3_655 ?
O3 Tb1 C15 150.00(9) 2_645 3_655 ?
O1W Tb1 C15 68.08(9) . 3_655 ?
O1 Tb1 C15 138.23(8) . 3_655 ?
O10 Tb1 C15 23.43(8) 3_655 3_655 ?
O9 Tb1 C15 24.96(8) 3_655 3_655 ?
O2 Zn1 O4 116.58(10) . 2_645 ?
O2 Zn1 O7 130.34(11) . 2_745 ?
O4 Zn1 O7 100.37(11) 2_645 2_745 ?
O2 Zn1 N2 98.61(11) . . ?
O4 Zn1 N2 113.77(11) 2_645 . ?
O7 Zn1 N2 95.15(11) 2_745 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -8.4(4) . . . . ?
O2 C1 C2 C7 172.7(3) . . . . ?
O1 C1 C2 C3 165.9(3) . . . . ?
O2 C1 C2 C3 -12.9(4) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C1 C2 C3 C4 -175.0(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C8 173.8(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C8 C4 C5 C6 -172.9(3) . . . . ?
C4 C5 C6 C7 -1.4(5) . . . . ?
C4 C5 C6 N1 174.9(3) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
N1 C6 C7 C2 -174.9(3) . . . . ?
C3 C2 C7 C6 -0.4(5) . . . . ?
C1 C2 C7 C6 174.0(3) . . . . ?
C5 C4 C8 O3 152.9(3) . . . . ?
C3 C4 C8 O3 -20.3(5) . . . . ?
C5 C4 C8 O4 -24.9(4) . . . . ?
C3 C4 C8 O4 161.9(3) . . . . ?
N2 C9 C10 C11 -2.0(6) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C9 C10 C11 C14 172.6(3) . . . . ?
C10 C11 C12 C13 3.0(6) . . . . ?
C14 C11 C12 C13 -171.1(4) . . . . ?
C11 C12 C13 N2 -1.1(7) . . . . ?
C10 C11 C14 O8 -177.4(3) . . . . ?
C12 C11 C14 O8 -3.3(5) . . . . ?
C10 C11 C14 O7 0.5(5) . . . . ?
C12 C11 C14 O7 174.6(3) . . . . ?
O10 C15 C16 C17 -16.4(5) . . . . ?
O9 C15 C16 C17 162.9(3) . . . . ?
Tb1 C15 C16 C17 -8.5(13) 3_655 . . . ?
O10 C15 C16 C21 164.9(3) . . . . ?
O9 C15 C16 C21 -15.9(5) . . . . ?
Tb1 C15 C16 C21 172.7(9) 3_655 . . . ?
C21 C16 C17 C18 1.4(5) . . . . ?
C15 C16 C17 C18 -177.4(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C16 C17 C18 N3 179.6(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
N3 C18 C19 C20 179.3(3) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C18 C19 C20 C22 177.4(3) . . . . ?
C17 C16 C21 C20 -1.4(5) . . . . ?
C15 C16 C21 C20 177.4(3) . . . . ?
C19 C20 C21 C16 0.2(5) . . . . ?
C22 C20 C21 C16 -176.4(3) . . . . ?
C19 C20 C22 O11 173.9(4) . . . . ?
C21 C20 C22 O11 -9.6(5) . . . . ?
C19 C20 C22 O12 -7.0(5) . . . . ?
C21 C20 C22 O12 169.5(3) . . . . ?
C5 C6 N1 O6 166.7(4) . . . . ?
C7 C6 N1 O6 -16.8(5) . . . . ?
C5 C6 N1 O5 -13.6(5) . . . . ?
C7 C6 N1 O5 162.9(4) . . . . ?
C10 C9 N2 C13 4.0(5) . . . . ?
C10 C9 N2 Zn1 -155.6(3) . . . . ?
C12 C13 N2 C9 -2.4(6) . . . . ?
C12 C13 N2 Zn1 155.7(3) . . . . ?
C17 C18 N3 O13 -173.4(4) . . . . ?
C19 C18 N3 O13 6.4(6) . . . . ?
C17 C18 N3 O14 8.6(5) . . . . ?
C19 C18 N3 O14 -171.6(4) . . . . ?
O2 C1 O1 Tb1 50.2(6) . . . . ?
C2 C1 O1 Tb1 -128.5(4) . . . . ?
O1 C1 O2 Zn1 -19.0(5) . . . . ?
C2 C1 O2 Zn1 159.7(2) . . . . ?
O4 C8 O3 Tb1 83.7(5) . . . 2_655 ?
C4 C8 O3 Tb1 -93.9(5) . . . 2_655 ?
O3 C8 O4 Zn1 -4.9(4) . . . 2_655 ?
C4 C8 O4 Zn1 172.8(2) . . . 2_655 ?
O8 C14 O7 Zn1 19.0(5) . . . 2_755 ?
C11 C14 O7 Zn1 -158.7(2) . . . 2_755 ?
O7 C14 O8 Tb1 -62.3(9) . . . 2_755 ?
C11 C14 O8 Tb1 115.4(7) . . . 2_755 ?
O10 C15 O9 Tb1 154.5(7) . . . . ?
C16 C15 O9 Tb1 -24.7(11) . . . . ?
Tb1 C15 O9 Tb1 153.4(9) 3_655 . . . ?
O10 C15 O9 Tb1 1.1(3) . . . 3_655 ?
C16 C15 O9 Tb1 -178.1(3) . . . 3_655 ?
O9 C15 O10 Tb1 -1.4(4) . . . 3_655 ?
C16 C15 O10 Tb1 177.9(2) . . . 3_655 ?
O11 C22 O12 Tb1 15.0(9) . . . 2_655 ?
C20 C22 O12 Tb1 -164.0(5) . . . 2_655 ?

_refine_diff_density_max         0.582
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_4EuZn
_database_code_depnum_ccdc_archive 'CCDC 1480052'
_audit_update_record             
;
2016-10-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H15.50 Eu N4.50 O19 Zn2'
_chemical_formula_weight         1049.69

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'
Eu Eu -0.1578 3.6682 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8984(11)
_cell_length_b                   24.3162(16)
_cell_length_c                   22.8320(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.3330(10)
_cell_angle_gamma                90
_cell_volume                     9257.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    734
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      20.32

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.437
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23821
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.481
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8372
_reflns_number_gt                6792
_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.

Restraints used in the refinement canbe seen from _shelx_res_file
attached in this cif file
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+43.4885P] 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         8372
_refine_ls_number_parameters     527
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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
Zn1 Zn 0.62151(4) 0.44071(3) 0.01689(3) 0.02742(17) Uani 1 1 d . . . . .
Zn2 Zn 0.74552(4) 0.22137(3) 0.23941(3) 0.03272(18) Uani 1 1 d . . . . .
C1 C 0.6606(4) 0.2403(2) 0.1236(3) 0.0335(14) Uani 1 1 d . . . . .
C2 C 0.6497(4) 0.2268(2) 0.0588(3) 0.0329(13) Uani 1 1 d . . . . .
C3 C 0.5925(4) 0.2551(3) 0.0196(3) 0.0488(18) Uani 1 1 d . . . . .
H3 H 0.5585 0.2803 0.0336 0.059 Uiso 1 1 calc R U . . .
C4 C 0.5869(5) 0.2453(3) -0.0404(3) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.6390(5) 0.2095(3) -0.0632(3) 0.055(2) Uani 1 1 d . . . . .
H5 H 0.6353 0.2044 -0.1039 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6963(4) 0.1817(2) -0.0235(3) 0.0354(14) Uani 1 1 d . . . . .
C7 C 0.7005(4) 0.1904(2) 0.0367(2) 0.0311(13) Uani 1 1 d . . . . .
H7 H 0.7385 0.1714 0.0630 0.037 Uiso 1 1 calc R U . . .
C8 C 0.7555(4) 0.1447(2) -0.0472(3) 0.0340(14) Uani 1 1 d . . . . .
C9 C 0.5048(4) 0.3934(2) 0.0647(2) 0.0273(12) Uani 1 1 d . . . . .
C10 C 0.4274(4) 0.3673(2) 0.0725(3) 0.0326(13) Uani 1 1 d . . . . .
C11 C 0.3662(5) 0.3626(4) 0.0253(3) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.3708 0.3774 -0.0115 0.071 Uiso 1 1 calc R U . . .
C12 C 0.2966(5) 0.3348(5) 0.0341(3) 0.077(3) Uani 1 1 d . . . . .
C13 C 0.2887(5) 0.3119(4) 0.0882(3) 0.065(2) Uani 1 1 d . . . . .
H13 H 0.2433 0.2916 0.0924 0.078 Uiso 1 1 calc R U . . .
C14 C 0.3491(4) 0.3195(3) 0.1360(3) 0.0406(15) Uani 1 1 d . . . . .
C15 C 0.4186(4) 0.3468(2) 0.1285(3) 0.0336(13) Uani 1 1 d . . . . .
H15 H 0.4595 0.3515 0.1606 0.040 Uiso 1 1 calc R U . . .
C16 C 0.3387(4) 0.2978(3) 0.1957(3) 0.0371(15) Uani 1 1 d . . . . .
C17 C 0.8508(4) 0.3039(3) 0.2352(3) 0.0369(14) Uani 1 1 d . . . . .
C18 C 0.9280(4) 0.3353(3) 0.2422(3) 0.0447(16) Uani 1 1 d . . . . .
C19 C 0.9243(9) 0.3918(6) 0.2545(7) 0.042(3) Uiso 0.5 1 d D U P A 1
H19A H 0.8740 0.4110 0.2484 0.050 Uiso 0.5 1 d R U P A 1
C20 C 0.993(2) 0.4189(14) 0.2730(18) 0.054(7) Uiso 0.25 1 d D U P A 1
N3 N 1.004(2) 0.4790(8) 0.2393(12) 0.051(6) Uiso 0.25 1 d D U P A 1
O15 O 1.0601(11) 0.5030(7) 0.2792(8) 0.118(5) Uiso 0.5 1 d D U P A 1
C19' C 0.9312(10) 0.3929(6) 0.2269(8) 0.051(4) Uiso 0.5 1 d D U P A 2
H19B H 0.8845 0.4111 0.2061 0.061 Uiso 0.5 1 d R U P A 2
C20' C 1.000(3) 0.4199(11) 0.241(2) 0.046(6) Uiso 0.25 1 d D U P A 2
N3' N 1.005(2) 0.4761(12) 0.2073(15) 0.079(7) Uiso 0.25 1 d D U P A 2
O15' O 1.0686(10) 0.5011(6) 0.2287(7) 0.097(4) Uiso 0.5 1 d D U P A 2
C21 C 1.0000 0.3073(4) 0.2500 0.037(2) Uani 1 2 d S T P A .
H21 H 1.0000 0.2690 0.2500 0.045 Uiso 1 2 calc R U P . .
C22 C 0.6566(4) 0.4450(2) 0.2737(3) 0.0341(14) Uani 1 1 d . . . . .
C23 C 0.6452(4) 0.4754(2) 0.3292(2) 0.0321(13) Uani 1 1 d . . . . .
C24 C 0.7105(4) 0.4858(4) 0.3717(3) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.7617 0.4761 0.3655 0.072 Uiso 1 1 calc R U . . .
C25 C 0.6991(5) 0.5108(4) 0.4242(3) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.7437 0.5180 0.4528 0.076 Uiso 1 1 calc R U . . .
C26 C 0.5634(4) 0.5148(2) 0.3941(3) 0.0349(14) Uani 1 1 d . . . . .
H26 H 0.5126 0.5240 0.4017 0.042 Uiso 1 1 calc R U . . .
C27 C 0.5703(4) 0.4907(3) 0.3397(3) 0.0350(14) Uani 1 1 d . . . . .
H27 H 0.5251 0.4850 0.3111 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6817(4) 0.4992(2) 0.1212(3) 0.0330(13) Uani 1 1 d . . . . .
C29 C 0.6952(4) 0.5510(2) 0.1581(3) 0.0323(13) Uani 1 1 d . . . . .
C30 C 0.6486(4) 0.5976(2) 0.1430(3) 0.0391(15) Uani 1 1 d . . . . .
H30 H 0.6073 0.5973 0.1107 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6653(4) 0.6440(3) 0.1768(3) 0.0421(16) Uani 1 1 d . . . . .
H31 H 0.6336 0.6750 0.1671 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7684(5) 0.6021(3) 0.2386(3) 0.0489(18) Uani 1 1 d . . . . .
H32 H 0.8092 0.6036 0.2713 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7549(5) 0.5527(3) 0.2073(3) 0.0494(18) Uani 1 1 d . . . . .
H33 H 0.7855 0.5216 0.2192 0.059 Uiso 1 1 calc R U . . .
Eu1 Eu 0.67020(2) 0.37146(2) 0.18053(2) 0.02350(11) Uani 1 1 d . . . . .
N1 N 0.5367(7) 0.2817(5) -0.0829(5) 0.039(2) Uiso 0.5 1 d . U P B 1
O5 O 0.5399(8) 0.2789(5) -0.1350(6) 0.070(3) Uiso 0.5 1 d . U P B 1
O6 O 0.4975(8) 0.3176(5) -0.0660(6) 0.073(3) Uiso 0.5 1 d . U P B 1
N1' N 0.5070(10) 0.2615(7) -0.0784(7) 0.069(4) Uiso 0.5 1 d . U P B 2
O5' O 0.5025(10) 0.2520(7) -0.1307(7) 0.095(4) Uiso 0.5 1 d . U P B 2
O6' O 0.4663(8) 0.2938(5) -0.0611(5) 0.064(3) Uiso 0.5 1 d . U P B 2
N2 N 0.2235(10) 0.3413(7) -0.0148(7) 0.066(4) Uiso 0.5 1 d . U P C 1
O11 O 0.1661(8) 0.3144(6) -0.0088(6) 0.072(3) Uiso 0.5 1 d . U P C 1
O12 O 0.2283(10) 0.3709(7) -0.0569(8) 0.101(4) Uiso 0.5 1 d . U P C 1
N2' N 0.2401(9) 0.3136(6) -0.0185(6) 0.060(3) Uiso 0.5 1 d . U P C 2
O11' O 0.1836(8) 0.2864(5) -0.0103(6) 0.068(3) Uiso 0.5 1 d . U P C 2
O12' O 0.2474(8) 0.3339(6) -0.0666(6) 0.078(3) Uiso 0.5 1 d . U P C 2
N4 N 0.6263(3) 0.5251(2) 0.4354(2) 0.0354(12) Uani 1 1 d . . . . .
N5 N 0.7248(3) 0.6471(2) 0.2233(2) 0.0365(12) Uani 1 1 d . . . . .
O1 O 0.6285(3) 0.28229(16) 0.14038(18) 0.0375(10) Uani 1 1 d . . . . .
O2 O 0.7048(3) 0.20745(19) 0.15736(19) 0.0469(12) Uani 1 1 d . . . . .
O3 O 0.7979(3) 0.11464(18) -0.00992(19) 0.0423(11) Uani 1 1 d . . . . .
O4 O 0.7589(3) 0.14862(18) -0.10061(19) 0.0454(12) Uani 1 1 d . . . . .
O7 O 0.5108(3) 0.41425(18) 0.01493(17) 0.0395(10) Uani 1 1 d . . . . .
O8 O 0.5615(2) 0.39274(17) 0.10693(18) 0.0355(10) Uani 1 1 d . . . . .
O9 O 0.3741(3) 0.32159(17) 0.24084(18) 0.0385(10) Uani 1 1 d . . . . .
O10 O 0.2936(3) 0.25683(19) 0.1954(2) 0.0548(14) Uani 1 1 d . . . . .
O13 O 0.7871(2) 0.32958(17) 0.22142(19) 0.0383(10) Uani 1 1 d . . . . .
O14 O 0.8547(3) 0.25275(17) 0.2442(2) 0.0462(11) Uani 1 1 d . . . . .
O16 O 0.7238(3) 0.42379(18) 0.27143(19) 0.0408(10) Uani 1 1 d . . . . .
O17 O 0.5982(3) 0.44131(18) 0.23163(18) 0.0408(11) Uani 1 1 d . . . . .
O18 O 0.7130(3) 0.45606(16) 0.14340(19) 0.0399(10) Uani 1 1 d . . . . .
O19 O 0.6410(3) 0.50430(17) 0.07011(19) 0.0410(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.939(4) 7_655 ?
Zn1 O19 1.961(4) . ?
Zn1 O7 1.972(4) . ?
Zn1 N4 2.052(5) 6_565 ?
Zn2 O2 1.918(4) . ?
Zn2 O10 1.927(4) 2_655 ?
Zn2 O14 1.984(5) . ?
Zn2 N5 2.025(5) 4_645 ?
C1 O1 1.245(7) . ?
C1 O2 1.266(8) . ?
C1 C2 1.498(8) . ?
C2 C7 1.383(8) . ?
C2 C3 1.389(9) . ?
C3 C4 1.380(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(9) . ?
C4 N1 1.475(13) . ?
C4 N1' 1.533(18) . ?
C5 C6 1.389(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(8) . ?
C6 C8 1.510(8) . ?
C7 H7 0.9300 . ?
C8 O4 1.234(7) . ?
C8 O3 1.254(8) . ?
C9 O8 1.246(7) . ?
C9 O7 1.263(6) . ?
C9 C10 1.489(8) . ?
C10 C11 1.372(10) . ?
C10 C15 1.403(8) . ?
C11 C12 1.399(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(10) . ?
C12 N2' 1.497(16) . ?
C12 N2 1.531(17) . ?
C13 C14 1.380(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(9) . ?
C14 C16 1.499(8) . ?
C15 H15 0.9300 . ?
C16 O9 1.246(7) . ?
C16 O10 1.254(7) . ?
C17 O13 1.240(7) . ?
C17 O14 1.262(7) . ?
C17 C18 1.496(9) . ?
C18 C21 1.380(8) . ?
C18 C19 1.407(15) . ?
C18 C19' 1.448(17) . ?
C19 C20 1.34(3) . ?
C19 C20 1.75(4) 2_755 ?
C19 H19A 0.9600 . ?
C20 C20 1.11(8) 2_755 ?
C20 N3 1.49(4) 2_755 ?
C20 N3 1.68(3) . ?
C20 C19 1.75(4) 2_755 ?
N3 N3 0.54(5) 2_755 ?
N3 O15 1.25(4) 2_755 ?
N3 O15 1.33(3) . ?
N3 C20 1.49(4) 2_755 ?
O15 N3 1.25(4) 2_755 ?
C19' C20' 1.33(4) . ?
C19' C20' 1.43(5) 2_755 ?
C19' H19B 0.9600 . ?
C20' C20' 0.43(9) 2_755 ?
C20' C19' 1.43(5) 2_755 ?
C20' N3' 1.57(4) . ?
C20' N3' 1.82(5) 2_755 ?
N3' O15' 1.26(3) . ?
N3' C20' 1.82(5) 2_755 ?
N3' N3' 1.99(7) 2_755 ?
C21 C18 1.380(8) 2_755 ?
C21 H21 0.9300 . ?
C22 O16 1.256(7) . ?
C22 O17 1.264(8) . ?
C22 C23 1.504(7) . ?
C22 Eu1 2.818(5) . ?
C23 C24 1.369(9) . ?
C23 C27 1.378(8) . ?
C24 C25 1.385(9) . ?
C24 H24 0.9300 . ?
C25 N4 1.342(9) . ?
C25 H25 0.9300 . ?
C26 N4 1.326(8) . ?
C26 C27 1.395(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O18 1.244(7) . ?
C28 O19 1.262(7) . ?
C28 C29 1.513(8) . ?
C29 C30 1.391(8) . ?
C29 C33 1.383(9) . ?
C30 C31 1.371(9) . ?
C30 H30 0.9300 . ?
C31 N5 1.341(8) . ?
C31 H31 0.9300 . ?
C32 N5 1.333(9) . ?
C32 C33 1.398(9) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
Eu1 O13 2.283(4) . ?
Eu1 O8 2.337(4) . ?
Eu1 O18 2.381(4) . ?
Eu1 O9 2.385(4) 2_655 ?
Eu1 O4 2.390(4) 7_655 ?
Eu1 O1 2.414(4) . ?
Eu1 O16 2.477(4) . ?
Eu1 O17 2.487(4) . ?
N1 O5 1.202(16) . ?
N1 O6 1.198(15) . ?
N1' O6' 1.156(17) . ?
N1' O5' 1.208(19) . ?
N2 O11 1.197(18) . ?
N2 O12 1.22(2) . ?
N2' O11' 1.202(17) . ?
N2' O12' 1.229(18) . ?
N4 Zn1 2.052(5) 6_566 ?
N5 Zn2 2.025(5) 4_655 ?
O3 Zn1 1.939(4) 7_655 ?
O4 Eu1 2.390(4) 7_655 ?
O9 Eu1 2.385(4) 2_655 ?
O10 Zn2 1.927(4) 2_655 ?

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
O3 Zn1 O19 123.3(2) 7_655 . ?
O3 Zn1 O7 116.6(2) 7_655 . ?
O19 Zn1 O7 109.57(19) . . ?
O3 Zn1 N4 94.29(19) 7_655 6_565 ?
O19 Zn1 N4 102.43(19) . 6_565 ?
O7 Zn1 N4 106.79(19) . 6_565 ?
O2 Zn2 O10 136.0(2) . 2_655 ?
O2 Zn2 O14 107.7(2) . . ?
O10 Zn2 O14 102.6(2) 2_655 . ?
O2 Zn2 N5 106.2(2) . 4_645 ?
O10 Zn2 N5 99.6(2) 2_655 4_645 ?
O14 Zn2 N5 98.9(2) . 4_645 ?
O1 C1 O2 125.0(6) . . ?
O1 C1 C2 119.6(6) . . ?
O2 C1 C2 115.4(5) . . ?
C7 C2 C3 119.4(5) . . ?
C7 C2 C1 121.2(6) . . ?
C3 C2 C1 119.2(5) . . ?
C2 C3 C4 118.8(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 122.2(7) . . ?
C3 C4 N1 119.2(7) . . ?
C5 C4 N1 117.3(7) . . ?
C3 C4 N1' 115.4(8) . . ?
C5 C4 N1' 120.0(8) . . ?
C4 C5 C6 118.4(6) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 C8 121.2(6) . . ?
C5 C6 C8 119.3(5) . . ?
C6 C7 C2 121.8(6) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O4 C8 O3 127.1(6) . . ?
O4 C8 C6 116.6(6) . . ?
O3 C8 C6 116.3(5) . . ?
O8 C9 O7 122.5(5) . . ?
O8 C9 C10 118.9(5) . . ?
O7 C9 C10 118.7(5) . . ?
C11 C10 C15 120.5(6) . . ?
C11 C10 C9 120.4(5) . . ?
C15 C10 C9 119.0(5) . . ?
C10 C11 C12 118.2(6) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 121.9(7) . . ?
C13 C12 N2' 115.9(9) . . ?
C11 C12 N2' 119.5(8) . . ?
C13 C12 N2 120.6(9) . . ?
C11 C12 N2 116.3(9) . . ?
C14 C13 C12 119.2(7) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 C16 120.6(6) . . ?
C13 C14 C16 119.4(6) . . ?
C14 C15 C10 120.1(6) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O9 C16 O10 125.7(6) . . ?
O9 C16 C14 118.5(5) . . ?
O10 C16 C14 115.8(6) . . ?
O13 C17 O14 123.9(6) . . ?
O13 C17 C18 118.5(6) . . ?
O14 C17 C18 117.6(6) . . ?
C21 C18 C19 121.5(8) . . ?
C21 C18 C19' 116.2(9) . . ?
C21 C18 C17 119.9(6) . . ?
C19 C18 C17 116.9(8) . . ?
C19' C18 C17 122.2(8) . . ?
C20 C19 C18 118.6(19) . . ?
C20 C19 C20 39(3) . 2_755 ?
C18 C19 C20 103.4(14) . 2_755 ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.8 . . ?
C20 C19 H19A 120.3 2_755 . ?
C20 C20 C19 91(4) 2_755 . ?
C20 C20 N3 78.8(19) 2_755 2_755 ?
C19 C20 N3 118(3) . 2_755 ?
C20 C20 N3 60.6(16) 2_755 . ?
C19 C20 N3 116(3) . . ?
N3 C20 N3 18.3(19) 2_755 . ?
C20 C20 C19 50(3) 2_755 2_755 ?
C19 C20 C19 114(3) . 2_755 ?
N3 C20 C19 105(2) 2_755 2_755 ?
N3 C20 C19 90(2) . 2_755 ?
N3 N3 O15 87(6) 2_755 2_755 ?
N3 N3 O15 69(6) 2_755 . ?
O15 N3 O15 121(2) 2_755 . ?
N3 N3 C20 101.1(19) 2_755 2_755 ?
O15 N3 C20 116(3) 2_755 2_755 ?
O15 N3 C20 121(3) . 2_755 ?
N3 N3 C20 60.6(16) 2_755 . ?
O15 N3 C20 114(2) 2_755 . ?
O15 N3 C20 101(2) . . ?
C20 N3 C20 41(3) 2_755 . ?
N3 O15 N3 24(2) 2_755 . ?
C20' C19' C20' 17(4) . 2_755 ?
C20' C19' C18 119.2(19) . . ?
C20' C19' C18 112.2(18) 2_755 . ?
C20' C19' H19B 120.4 . . ?
C20' C19' H19B 125.3 2_755 . ?
C18 C19' H19B 120.4 . . ?
C20' C20' C19' 96(10) 2_755 . ?
C20' C20' C19' 67(10) 2_755 2_755 ?
C19' C20' C19' 120(2) . 2_755 ?
C20' C20' N3' 120(2) 2_755 . ?
C19' C20' N3' 116(3) . . ?
C19' C20' N3' 123(3) 2_755 . ?
C20' C20' N3' 48.7(18) 2_755 2_755 ?
C19' C20' N3' 113(3) . 2_755 ?
C19' C20' N3' 97(3) 2_755 2_755 ?
N3' C20' N3' 71(3) . 2_755 ?
O15' N3' C20' 110(3) . . ?
O15' N3' C20' 104(3) . 2_755 ?
C20' N3' C20' 12(2) . 2_755 ?
O15' N3' N3' 80(2) . 2_755 ?
C20' N3' N3' 60(2) . 2_755 ?
C20' N3' N3' 48.6(16) 2_755 2_755 ?
C18 C21 C18 120.9(8) . 2_755 ?
C18 C21 H21 119.5 . . ?
C18 C21 H21 119.5 2_755 . ?
O16 C22 O17 122.6(5) . . ?
O16 C22 C23 118.4(5) . . ?
O17 C22 C23 119.0(5) . . ?
O16 C22 Eu1 61.5(3) . . ?
O17 C22 Eu1 62.0(3) . . ?
C23 C22 Eu1 169.9(4) . . ?
C24 C23 C27 118.9(5) . . ?
C24 C23 C22 119.3(6) . . ?
C27 C23 C22 121.7(6) . . ?
C23 C24 C25 119.1(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N4 C25 C24 122.5(7) . . ?
N4 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
N4 C26 C27 122.6(6) . . ?
N4 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C23 C27 C26 118.7(6) . . ?
C23 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
O18 C28 O19 126.2(5) . . ?
O18 C28 C29 117.4(5) . . ?
O19 C28 C29 116.3(5) . . ?
C30 C29 C33 119.2(5) . . ?
C30 C29 C28 120.8(6) . . ?
C33 C29 C28 120.0(6) . . ?
C31 C30 C29 118.3(6) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
N5 C31 C30 123.4(6) . . ?
N5 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
N5 C32 C33 122.3(6) . . ?
N5 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C29 C33 C32 118.5(6) . . ?
C29 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
O13 Eu1 O8 156.86(15) . . ?
O13 Eu1 O18 103.79(16) . . ?
O8 Eu1 O18 78.55(15) . . ?
O13 Eu1 O9 79.72(15) . 2_655 ?
O8 Eu1 O9 110.36(15) . 2_655 ?
O18 Eu1 O9 149.04(14) . 2_655 ?
O13 Eu1 O4 73.36(16) . 7_655 ?
O8 Eu1 O4 85.92(16) . 7_655 ?
O18 Eu1 O4 71.70(15) . 7_655 ?
O9 Eu1 O4 136.72(14) 2_655 7_655 ?
O13 Eu1 O1 86.25(15) . . ?
O8 Eu1 O1 77.23(15) . . ?
O18 Eu1 O1 136.67(14) . . ?
O9 Eu1 O1 73.81(14) 2_655 . ?
O4 Eu1 O1 71.23(15) 7_655 . ?
O13 Eu1 O16 73.27(15) . . ?
O8 Eu1 O16 128.78(14) . . ?
O18 Eu1 O16 76.34(15) . . ?
O9 Eu1 O16 75.35(15) 2_655 . ?
O4 Eu1 O16 125.77(16) 7_655 . ?
O1 Eu1 O16 145.47(15) . . ?
O13 Eu1 O17 124.71(15) . . ?
O8 Eu1 O17 78.40(14) . . ?
O18 Eu1 O17 77.12(15) . . ?
O9 Eu1 O17 75.94(15) 2_655 . ?
O4 Eu1 O17 147.30(15) 7_655 . ?
O1 Eu1 O17 131.02(15) . . ?
O16 Eu1 O17 52.87(14) . . ?
O13 Eu1 C22 98.37(17) . . ?
O8 Eu1 C22 104.57(16) . . ?
O18 Eu1 C22 77.74(16) . . ?
O9 Eu1 C22 71.34(16) 2_655 . ?
O4 Eu1 C22 144.98(18) 7_655 . ?
O1 Eu1 C22 143.33(16) . . ?
O16 Eu1 C22 26.45(16) . . ?
O17 Eu1 C22 26.65(16) . . ?
O5 N1 O6 118.5(13) . . ?
O5 N1 C4 120.3(11) . . ?
O6 N1 C4 120.9(11) . . ?
O6' N1' O5' 121.6(17) . . ?
O6' N1' C4 120.0(14) . . ?
O5' N1' C4 114.7(14) . . ?
O11 N2 O12 125.0(18) . . ?
O11 N2 C12 115.7(14) . . ?
O12 N2 C12 119.2(15) . . ?
O11' N2' O12' 123.9(15) . . ?
O11' N2' C12 119.0(13) . . ?
O12' N2' C12 115.8(13) . . ?
C26 N4 C25 118.1(5) . . ?
C26 N4 Zn1 125.2(4) . 6_566 ?
C25 N4 Zn1 116.7(4) . 6_566 ?
C32 N5 C31 118.3(5) . . ?
C32 N5 Zn2 122.2(5) . 4_655 ?
C31 N5 Zn2 119.0(4) . 4_655 ?
C1 O1 Eu1 137.6(4) . . ?
C1 O2 Zn2 124.5(4) . . ?
C8 O3 Zn1 132.8(4) . 7_655 ?
C8 O4 Eu1 148.0(4) . 7_655 ?
C9 O7 Zn1 109.0(4) . . ?
C9 O8 Eu1 167.5(4) . . ?
C16 O9 Eu1 133.7(4) . 2_655 ?
C16 O10 Zn2 129.5(4) . 2_655 ?
C17 O13 Eu1 170.5(4) . . ?
C17 O14 Zn2 110.3(4) . . ?
C22 O16 Eu1 92.1(4) . . ?
C22 O17 Eu1 91.4(3) . . ?
C28 O18 Eu1 137.7(4) . . ?
C28 O19 Zn1 120.5(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 162.0(6) . . . . ?
O2 C1 C2 C7 -16.3(9) . . . . ?
O1 C1 C2 C3 -11.9(9) . . . . ?
O2 C1 C2 C3 169.7(6) . . . . ?
C7 C2 C3 C4 1.3(11) . . . . ?
C1 C2 C3 C4 175.3(7) . . . . ?
C2 C3 C4 C5 -2.7(14) . . . . ?
C2 C3 C4 N1 -169.4(9) . . . . ?
C2 C3 C4 N1' 159.7(9) . . . . ?
C3 C4 C5 C6 2.2(14) . . . . ?
N1 C4 C5 C6 169.2(9) . . . . ?
N1' C4 C5 C6 -159.4(10) . . . . ?
C4 C5 C6 C7 -0.4(12) . . . . ?
C4 C5 C6 C8 -177.4(7) . . . . ?
C5 C6 C7 C2 -0.9(10) . . . . ?
C8 C6 C7 C2 176.0(6) . . . . ?
C3 C2 C7 C6 0.5(10) . . . . ?
C1 C2 C7 C6 -173.5(6) . . . . ?
C7 C6 C8 O4 -164.4(6) . . . . ?
C5 C6 C8 O4 12.5(10) . . . . ?
C7 C6 C8 O3 13.2(9) . . . . ?
C5 C6 C8 O3 -169.9(7) . . . . ?
O8 C9 C10 C11 -173.7(6) . . . . ?
O7 C9 C10 C11 4.7(9) . . . . ?
O8 C9 C10 C15 5.1(8) . . . . ?
O7 C9 C10 C15 -176.4(5) . . . . ?
C15 C10 C11 C12 -2.7(12) . . . . ?
C9 C10 C11 C12 176.2(8) . . . . ?
C10 C11 C12 C13 -0.7(16) . . . . ?
C10 C11 C12 N2' -161.3(10) . . . . ?
C10 C11 C12 N2 166.9(10) . . . . ?
C11 C12 C13 C14 4.1(16) . . . . ?
N2' C12 C13 C14 165.3(10) . . . . ?
N2 C12 C13 C14 -162.9(11) . . . . ?
C12 C13 C14 C15 -4.1(13) . . . . ?
C12 C13 C14 C16 176.2(8) . . . . ?
C13 C14 C15 C10 0.8(10) . . . . ?
C16 C14 C15 C10 -179.5(6) . . . . ?
C11 C10 C15 C14 2.6(10) . . . . ?
C9 C10 C15 C14 -176.2(6) . . . . ?
C15 C14 C16 O9 28.3(9) . . . . ?
C13 C14 C16 O9 -152.0(7) . . . . ?
C15 C14 C16 O10 -152.2(6) . . . . ?
C13 C14 C16 O10 27.4(10) . . . . ?
O13 C17 C18 C21 -171.7(5) . . . . ?
O14 C17 C18 C21 8.8(9) . . . . ?
O13 C17 C18 C19 22.9(11) . . . . ?
O14 C17 C18 C19 -156.6(9) . . . . ?
O13 C17 C18 C19' -7.3(12) . . . . ?
O14 C17 C18 C19' 173.2(10) . . . . ?
C21 C18 C19 C20 1(3) . . . . ?
C17 C18 C19 C20 167(2) . . . . ?
C21 C18 C19 C20 40.8(18) . . . 2_755 ?
C17 C18 C19 C20 -154.1(15) . . . 2_755 ?
C18 C19 C20 C20 76(2) . . . 2_755 ?
C18 C19 C20 N3 153(2) . . . 2_755 ?
C20 C19 C20 N3 78(3) 2_755 . . 2_755 ?
C18 C19 C20 N3 133(2) . . . . ?
C20 C19 C20 N3 57(3) 2_755 . . . ?
C18 C19 C20 C19 30(3) . . . 2_755 ?
C20 C19 C20 C19 -46(2) 2_755 . . 2_755 ?
C20 C20 N3 N3 175(9) 2_755 . . 2_755 ?
C19 C20 N3 N3 101(8) . . . 2_755 ?
C19 C20 N3 N3 -142(8) 2_755 . . 2_755 ?
C20 C20 N3 O15 104(4) 2_755 . . 2_755 ?
C19 C20 N3 O15 29(4) . . . 2_755 ?
N3 C20 N3 O15 -72(7) 2_755 . . 2_755 ?
C19 C20 N3 O15 146(2) 2_755 . . 2_755 ?
C20 C20 N3 O15 -126(4) 2_755 . . . ?
C19 C20 N3 O15 159(3) . . . . ?
N3 C20 N3 O15 59(7) 2_755 . . . ?
C19 C20 N3 O15 -84(2) 2_755 . . . ?
C19 C20 N3 C20 -75(4) . . . 2_755 ?
N3 C20 N3 C20 -175(9) 2_755 . . 2_755 ?
C19 C20 N3 C20 42(3) 2_755 . . 2_755 ?
O15 N3 O15 N3 73(4) 2_755 . . 2_755 ?
C20 N3 O15 N3 -91(4) 2_755 . . 2_755 ?
C20 N3 O15 N3 -53(3) . . . 2_755 ?
C21 C18 C19' C20' -23(3) . . . . ?
C17 C18 C19' C20' 172(2) . . . . ?
C21 C18 C19' C20' -40(2) . . . 2_755 ?
C17 C18 C19' C20' 155(2) . . . 2_755 ?
C18 C19' C20' C20' -70(7) . . . 2_755 ?
C20' C19' C20' C19' 67(6) 2_755 . . 2_755 ?
C18 C19' C20' C19' -3(4) . . . 2_755 ?
C20' C19' C20' N3' -127(8) 2_755 . . . ?
C18 C19' C20' N3' 163(2) . . . . ?
C20' C19' C20' N3' -47(6) 2_755 . . 2_755 ?
C18 C19' C20' N3' -117(2) . . . 2_755 ?
C20' C20' N3' O15' 59(16) 2_755 . . . ?
C19' C20' N3' O15' 172(3) . . . . ?
C19' C20' N3' O15' -22(5) 2_755 . . . ?
N3' C20' N3' O15' 65(3) 2_755 . . . ?
C19' C20' N3' C20' 114(17) . . . 2_755 ?
C19' C20' N3' C20' -80(15) 2_755 . . 2_755 ?
N3' C20' N3' C20' 6(15) 2_755 . . 2_755 ?
C20' C20' N3' N3' -6(15) 2_755 . . 2_755 ?
C19' C20' N3' N3' 107(4) . . . 2_755 ?
C19' C20' N3' N3' -86(4) 2_755 . . 2_755 ?
C19 C18 C21 C18 -14.0(8) . . . 2_755 ?
C19' C18 C21 C18 16.0(8) . . . 2_755 ?
C17 C18 C21 C18 -178.7(7) . . . 2_755 ?
O16 C22 C23 C24 9.0(9) . . . . ?
O17 C22 C23 C24 -171.6(7) . . . . ?
Eu1 C22 C23 C24 96(3) . . . . ?
O16 C22 C23 C27 -167.5(6) . . . . ?
O17 C22 C23 C27 11.8(9) . . . . ?
Eu1 C22 C23 C27 -81(3) . . . . ?
C27 C23 C24 C25 0.5(12) . . . . ?
C22 C23 C24 C25 -176.2(8) . . . . ?
C23 C24 C25 N4 0.5(14) . . . . ?
C24 C23 C27 C26 -1.7(10) . . . . ?
C22 C23 C27 C26 174.9(6) . . . . ?
N4 C26 C27 C23 2.0(9) . . . . ?
O18 C28 C29 C30 -165.4(6) . . . . ?
O19 C28 C29 C30 16.1(8) . . . . ?
O18 C28 C29 C33 15.3(9) . . . . ?
O19 C28 C29 C33 -163.2(6) . . . . ?
C33 C29 C30 C31 1.5(10) . . . . ?
C28 C29 C30 C31 -177.8(6) . . . . ?
C29 C30 C31 N5 1.0(10) . . . . ?
C30 C29 C33 C32 -2.5(10) . . . . ?
C28 C29 C33 C32 176.8(6) . . . . ?
N5 C32 C33 C29 1.2(11) . . . . ?
C3 C4 N1 O5 169.4(12) . . . . ?
C5 C4 N1 O5 2.0(18) . . . . ?
C3 C4 N1 O6 -4.1(19) . . . . ?
C5 C4 N1 O6 -171.4(13) . . . . ?
C3 C4 N1' O6' 22(2) . . . . ?
C5 C4 N1' O6' -175.0(14) . . . . ?
C3 C4 N1' O5' -179.0(14) . . . . ?
C5 C4 N1' O5' -16(2) . . . . ?
C13 C12 N2 O11 -17(2) . . . . ?
C11 C12 N2 O11 175.0(14) . . . . ?
C13 C12 N2 O12 165.5(15) . . . . ?
C11 C12 N2 O12 -2(2) . . . . ?
C13 C12 N2' O11' 13(2) . . . . ?
C11 C12 N2' O11' 174.7(14) . . . . ?
C13 C12 N2' O12' -179.8(13) . . . . ?
C11 C12 N2' O12' -18(2) . . . . ?
C27 C26 N4 C25 -1.0(10) . . . . ?
C27 C26 N4 Zn1 -179.0(5) . . . 6_566 ?
C24 C25 N4 C26 -0.3(13) . . . . ?
C24 C25 N4 Zn1 177.9(7) . . . 6_566 ?
C33 C32 N5 C31 1.2(11) . . . . ?
C33 C32 N5 Zn2 -170.6(6) . . . 4_655 ?
C30 C31 N5 C32 -2.3(10) . . . . ?
C30 C31 N5 Zn2 169.8(5) . . . 4_655 ?
O2 C1 O1 Eu1 69.4(8) . . . . ?
C2 C1 O1 Eu1 -108.8(6) . . . . ?
O1 C1 O2 Zn2 -10.5(9) . . . . ?
C2 C1 O2 Zn2 167.8(4) . . . . ?
O4 C8 O3 Zn1 -5.0(11) . . . 7_655 ?
C6 C8 O3 Zn1 177.7(4) . . . 7_655 ?
O3 C8 O4 Eu1 -11.6(13) . . . 7_655 ?
C6 C8 O4 Eu1 165.7(6) . . . 7_655 ?
O8 C9 O7 Zn1 2.2(7) . . . . ?
C10 C9 O7 Zn1 -176.2(4) . . . . ?
O7 C9 O8 Eu1 -103.4(17) . . . . ?
C10 C9 O8 Eu1 75.0(19) . . . . ?
O10 C16 O9 Eu1 -63.9(9) . . . 2_655 ?
C14 C16 O9 Eu1 115.5(6) . . . 2_655 ?
O9 C16 O10 Zn2 7.1(11) . . . 2_655 ?
C14 C16 O10 Zn2 -172.3(5) . . . 2_655 ?
O13 C17 O14 Zn2 -4.5(8) . . . . ?
C18 C17 O14 Zn2 174.9(5) . . . . ?
O17 C22 O16 Eu1 -10.9(6) . . . . ?
C23 C22 O16 Eu1 168.5(5) . . . . ?
O16 C22 O17 Eu1 10.8(6) . . . . ?
C23 C22 O17 Eu1 -168.5(5) . . . . ?
O19 C28 O18 Eu1 -71.3(8) . . . . ?
C29 C28 O18 Eu1 110.4(6) . . . . ?
O18 C28 O19 Zn1 0.1(9) . . . . ?
C29 C28 O19 Zn1 178.4(4) . . . . ?

_refine_diff_density_max         1.919
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.158

# start Validation Reply Form
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure  ! Info  
RESPONSE: This alert should not apply to this structure. In the structure, it
is either a case of a stable compound with large voids with little solvent in
the voids, or the solvent is so disordered that it cannot be localized.
;
####################################################################### 
# 
# 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_5EuZn
_database_code_depnum_ccdc_archive 'CCDC 1480053'
_audit_update_record             
;
2016-10-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 Eu N3 O15 Zn'
_chemical_formula_weight         775.68

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'
Eu Eu -0.1578 3.6682 '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                   10.4803(11)
_cell_length_b                   17.8855(19)
_cell_length_c                   17.8364(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.7440(10)
_cell_angle_gamma                90
_cell_volume                     3217.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1100
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      22.32

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.743
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17204
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.644
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6288
_reflns_number_gt                5076
_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.

Restraints used can be seen from the RES file.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+10.2605P] 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         6288
_refine_ls_number_parameters     424
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1195
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7182(6) 0.0413(3) 0.4700(4) 0.0341(14) Uani 1 1 d . . . . .
C2 C 0.8543(6) 0.0723(3) 0.4758(3) 0.0317(13) Uani 1 1 d . . . . .
C3 C 0.8980(6) 0.0811(3) 0.4092(4) 0.0319(13) Uani 1 1 d . . . . .
H3 H 0.8401 0.0721 0.3604 0.038 Uiso 1 1 calc R U . . .
C4 C 1.0278(6) 0.1032(3) 0.4153(4) 0.0326(13) Uani 1 1 d . . . . .
C5 C 1.1111(6) 0.1196(4) 0.4875(4) 0.0399(15) Uani 1 1 d . . . . .
H5 H 1.1979 0.1349 0.4926 0.048 Uiso 1 1 calc R U . . .
C6 C 1.0636(6) 0.1130(4) 0.5519(4) 0.0461(17) Uani 1 1 d . . . . .
C7 C 0.9380(6) 0.0886(4) 0.5479(4) 0.0401(15) Uani 1 1 d . . . . .
H7 H 0.9100 0.0831 0.5928 0.048 Uiso 1 1 calc R U . . .
C8 C 1.0802(6) 0.1053(3) 0.3447(4) 0.0340(14) Uani 1 1 d . . . . .
C9 C 0.3630(6) 0.1716(3) 0.2605(4) 0.0325(13) Uani 1 1 d . . . . .
C10 C 0.4365(6) 0.2421(3) 0.2909(4) 0.0348(14) Uani 1 1 d . . . . .
C11 C 0.3778(6) 0.3109(3) 0.2683(3) 0.0317(13) Uani 1 1 d . . . . .
H11 H 0.2973 0.3130 0.2301 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4368(6) 0.3763(3) 0.3015(3) 0.0346(14) Uani 1 1 d . . . . .
C13 C 0.5579(7) 0.3730(4) 0.3578(4) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.5991 0.4165 0.3810 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6154(7) 0.3044(4) 0.3784(5) 0.060(2) Uani 1 1 d . . . . .
C15 C 0.5580(6) 0.2385(4) 0.3467(4) 0.0476(18) Uani 1 1 d . . . . .
H15 H 0.5992 0.1928 0.3622 0.057 Uiso 1 1 calc R U . . .
C16 C 0.3702(6) 0.4510(4) 0.2785(4) 0.0356(14) Uani 1 1 d . . . . .
C17 C 0.4754(5) 0.1427(3) 0.5275(4) 0.0301(13) Uani 1 1 d . . . . .
C18 C 0.4464(6) 0.2257(3) 0.5313(3) 0.0287(12) Uani 1 1 d . . . . .
C19 C 0.5082(6) 0.2664(3) 0.5972(3) 0.0341(14) Uani 1 1 d . . . . .
H19 H 0.5650 0.2413 0.6387 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4072(7) 0.3752(4) 0.5454(4) 0.0457(17) Uani 1 1 d . . . . .
H20 H 0.3935 0.4262 0.5497 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3398(8) 0.3383(4) 0.4777(4) 0.054(2) Uani 1 1 d . . . . .
H21 H 0.2809 0.3643 0.4378 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3608(7) 0.2632(4) 0.4700(4) 0.0420(16) Uani 1 1 d . . . . .
H22 H 0.3183 0.2381 0.4245 0.050 Uiso 1 1 calc R U . . .
Eu1 Eu 0.40273(3) 0.01465(2) 0.37277(2) 0.02351(11) Uani 1 1 d . . . . .
N1 N 1.1542(7) 0.1291(6) 0.6299(4) 0.084(3) Uani 1 1 d . . . . .
N2 N 0.7234(18) 0.3005(11) 0.4559(11) 0.077(3) Uani 0.5 1 d . U P A 1
O11 O 0.7578(14) 0.3570(8) 0.4936(9) 0.088(3) Uani 0.5 1 d . U P A 1
O12 O 0.7669(14) 0.2419(8) 0.4814(8) 0.078(3) Uani 0.5 1 d . U P A 1
N2' N 0.7551(18) 0.3013(11) 0.4233(11) 0.080(3) Uani 0.5 1 d . U P A 2
O11' O 0.8131(14) 0.3584(8) 0.4491(9) 0.090(3) Uani 0.5 1 d . U P A 2
O12' O 0.8131(14) 0.2449(8) 0.4391(9) 0.084(3) Uani 0.5 1 d . U P A 2
N3 N 0.4909(5) 0.3398(3) 0.6044(3) 0.0342(12) Uani 1 1 d . . . . .
O1 O 0.6386(4) 0.0342(3) 0.4036(3) 0.0432(11) Uani 1 1 d . . . . .
O2 O 0.6940(4) 0.0234(3) 0.5322(3) 0.0473(12) Uani 1 1 d . . . . .
O3 O 0.9986(4) 0.1162(3) 0.2795(3) 0.0494(13) Uani 1 1 d . . . . .
O4 O 1.2007(4) 0.0972(3) 0.3527(3) 0.0406(11) Uani 1 1 d . . . . .
O5 O 1.248(2) 0.1801(11) 0.6291(13) 0.089(5) Uani 0.5 1 d . U P B 1
O6 O 1.1098(17) 0.1349(11) 0.6846(10) 0.083(5) Uani 0.5 1 d . U P B 1
O5' O 1.2684(15) 0.1431(8) 0.6358(10) 0.055(3) Uani 0.5 1 d . U P B 2
O6' O 1.1288(15) 0.0896(9) 0.6863(8) 0.064(4) Uani 0.5 1 d . U P B 2
O7 O 0.4152(4) 0.1098(2) 0.2833(2) 0.0338(9) Uani 1 1 d . . . . .
O8 O 0.2476(4) 0.1799(2) 0.2148(3) 0.0417(11) Uani 1 1 d . . . . .
O9 O 0.2824(5) 0.4549(3) 0.2166(3) 0.0475(12) Uani 1 1 d . . . . .
O10 O 0.4100(5) 0.5042(2) 0.3258(3) 0.0501(13) Uani 1 1 d . . . . .
O13 O 0.4498(4) 0.1154(2) 0.4611(2) 0.0414(11) Uani 1 1 d . . . . .
O14 O 0.5215(5) 0.1101(2) 0.5910(3) 0.0407(11) Uani 1 1 d . . . . .
O1W O 0.4850(6) -0.0447(3) 0.2685(3) 0.0682(16) Uani 1 1 d . . . . .
Zn1 Zn 1.10342(7) 0.10878(4) 0.20214(4) 0.03330(18) Uani 1 1 d . . . . .
H2W H 0.5088 -0.0889 0.2632 0.050 Uiso 1 1 d R U . . .
H1W H 0.5073 -0.0230 0.2325 0.050 Uiso 1 1 d 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
C1 O1 1.256(7) . ?
C1 O2 1.245(8) . ?
C1 C2 1.508(8) . ?
C2 C7 1.377(9) . ?
C2 C3 1.392(8) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(9) . ?
C4 C8 1.506(9) . ?
C5 C6 1.376(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(9) . ?
C6 N1 1.484(9) . ?
C7 H7 0.9300 . ?
C8 O4 1.240(7) . ?
C8 O3 1.257(7) . ?
C9 O7 1.252(7) . ?
C9 O8 1.270(7) . ?
C9 C10 1.500(8) . ?
C10 C11 1.386(8) . ?
C10 C15 1.389(8) . ?
C11 C12 1.378(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(8) . ?
C12 C16 1.512(8) . ?
C13 C14 1.373(10) . ?
C13 H13 0.9300 . ?
C14 N2' 1.466(19) . ?
C14 C15 1.373(10) . ?
C14 N2 1.532(18) . ?
C15 H15 0.9300 . ?
C16 O9 1.233(7) . ?
C16 O10 1.265(8) . ?
C17 O13 1.242(7) . ?
C17 O14 1.249(7) . ?
C17 C18 1.519(8) . ?
C18 C19 1.386(8) . ?
C18 C22 1.384(8) . ?
C19 N3 1.335(8) . ?
C19 H19 0.9300 . ?
C20 N3 1.333(8) . ?
C20 C21 1.389(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(9) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Eu1 O2 2.301(5) 3_656 ?
Eu1 O13 2.355(4) . ?
Eu1 O7 2.361(4) . ?
Eu1 O9 2.402(4) 2_545 ?
Eu1 O14 2.397(4) 3_656 ?
Eu1 O1 2.408(4) . ?
Eu1 O1W 2.491(5) . ?
Eu1 O4 2.526(4) 1_455 ?
Eu1 Eu1 4.4731(7) 3_656 ?
N1 O6 1.194(18) . ?
N1 O5' 1.199(17) . ?
N1 O6' 1.313(17) . ?
N1 O5 1.35(2) . ?
N2 O12 1.18(2) . ?
N2 O11 1.21(2) . ?
N2' O11' 1.21(2) . ?
N2' O12' 1.17(2) . ?
N3 Zn1 2.041(5) 4_566 ?
O2 Eu1 2.301(5) 3_656 ?
O3 Zn1 1.988(5) . ?
O4 Eu1 2.526(4) 1_655 ?
O8 Zn1 1.941(4) 1_455 ?
O9 Eu1 2.402(4) 2 ?
O10 Zn1 1.931(5) 2_655 ?
O14 Eu1 2.397(4) 3_656 ?
O1W H2W 0.8406 . ?
O1W H1W 0.8366 . ?
Zn1 O10 1.931(5) 2_645 ?
Zn1 O8 1.941(4) 1_655 ?
Zn1 N3 2.041(5) 4_665 ?

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 C1 O2 124.9(6) . . ?
O1 C1 C2 118.3(6) . . ?
O2 C1 C2 116.8(6) . . ?
C7 C2 C3 119.9(6) . . ?
C7 C2 C1 119.5(6) . . ?
C3 C2 C1 120.5(5) . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 C8 119.7(5) . . ?
C3 C4 C8 120.8(5) . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 122.9(6) . . ?
C5 C6 N1 118.8(6) . . ?
C7 C6 N1 118.2(6) . . ?
C6 C7 C2 118.4(6) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
O4 C8 O3 122.8(6) . . ?
O4 C8 C4 119.4(5) . . ?
O3 C8 C4 117.8(5) . . ?
O7 C9 O8 124.6(6) . . ?
O7 C9 C10 119.2(5) . . ?
O8 C9 C10 116.1(5) . . ?
C11 C10 C15 119.9(6) . . ?
C11 C10 C9 119.8(5) . . ?
C15 C10 C9 120.1(6) . . ?
C10 C11 C12 121.1(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.4(6) . . ?
C11 C12 C16 120.9(5) . . ?
C13 C12 C16 119.8(6) . . ?
C14 C13 C12 118.6(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
N2' C14 C13 118.7(10) . . ?
N2' C14 C15 117.0(10) . . ?
C13 C14 C15 123.0(6) . . ?
C13 C14 N2 116.5(10) . . ?
C15 C14 N2 117.8(9) . . ?
C10 C15 C14 118.0(6) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
O9 C16 O10 125.9(6) . . ?
O9 C16 C12 118.0(6) . . ?
O10 C16 C12 116.1(5) . . ?
O13 C17 O14 127.6(6) . . ?
O13 C17 C18 115.7(5) . . ?
O14 C17 C18 116.7(5) . . ?
C19 C18 C22 117.9(6) . . ?
C19 C18 C17 119.9(5) . . ?
C22 C18 C17 122.2(5) . . ?
N3 C19 C18 123.6(5) . . ?
N3 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
N3 C20 C21 122.0(6) . . ?
N3 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C18 118.9(6) . . ?
C21 C22 H22 120.6 . . ?
C18 C22 H22 120.6 . . ?
O2 Eu1 O13 77.78(18) 3_656 . ?
O2 Eu1 O7 145.83(16) 3_656 . ?
O13 Eu1 O7 81.98(16) . . ?
O2 Eu1 O9 85.34(18) 3_656 2_545 ?
O13 Eu1 O9 140.25(16) . 2_545 ?
O7 Eu1 O9 93.17(15) . 2_545 ?
O2 Eu1 O14 72.89(16) 3_656 3_656 ?
O13 Eu1 O14 122.52(15) . 3_656 ?
O7 Eu1 O14 141.09(15) . 3_656 ?
O9 Eu1 O14 85.05(15) 2_545 3_656 ?
O2 Eu1 O1 120.34(16) 3_656 . ?
O13 Eu1 O1 73.76(16) . . ?
O7 Eu1 O1 78.91(15) . . ?
O9 Eu1 O1 144.17(17) 2_545 . ?
O14 Eu1 O1 80.17(16) 3_656 . ?
O2 Eu1 O1W 137.3(2) 3_656 . ?
O13 Eu1 O1W 140.67(19) . . ?
O7 Eu1 O1W 73.07(17) . . ?
O9 Eu1 O1W 72.3(2) 2_545 . ?
O14 Eu1 O1W 69.40(18) 3_656 . ?
O1 Eu1 O1W 71.97(19) . . ?
O2 Eu1 O4 75.96(15) 3_656 1_455 ?
O13 Eu1 O4 70.31(15) . 1_455 ?
O7 Eu1 O4 71.39(14) . 1_455 ?
O9 Eu1 O4 70.78(16) 2_545 1_455 ?
O14 Eu1 O4 141.79(15) 3_656 1_455 ?
O1 Eu1 O4 135.77(16) . 1_455 ?
O1W Eu1 O4 126.17(17) . 1_455 ?
O2 Eu1 Eu1 52.33(12) 3_656 3_656 ?
O13 Eu1 Eu1 57.05(11) . 3_656 ?
O7 Eu1 Eu1 132.58(10) . 3_656 ?
O9 Eu1 Eu1 133.23(12) 2_545 3_656 ?
O14 Eu1 Eu1 65.85(10) 3_656 3_656 ?
O1 Eu1 Eu1 68.18(11) . 3_656 ?
O1W Eu1 Eu1 123.58(14) . 3_656 ?
O4 Eu1 Eu1 110.25(10) 1_455 3_656 ?
O5' N1 O6' 116.8(12) . . ?
O6 N1 O5 113.5(15) . . ?
O6 N1 C6 119.4(10) . . ?
O5' N1 C6 119.4(10) . . ?
O6' N1 C6 113.7(9) . . ?
O5 N1 C6 113.8(12) . . ?
O12 N2 C14 120.0(16) . . ?
O12 N2 O11 120.0(17) . . ?
C14 N2 O11 119.8(15) . . ?
C14 N2' O11' 119.9(16) . . ?
C14 N2' O12' 122.7(17) . . ?
O11' N2' O12' 117.4(17) . . ?
C20 N3 C19 118.0(5) . . ?
C20 N3 Zn1 124.3(4) . 4_566 ?
C19 N3 Zn1 117.6(4) . 4_566 ?
C1 O1 Eu1 127.4(4) . . ?
C1 O2 Eu1 165.7(4) . 3_656 ?
C8 O3 Zn1 105.4(4) . . ?
C8 O4 Eu1 150.8(4) . 1_655 ?
C9 O7 Eu1 139.2(4) . . ?
C9 O8 Zn1 125.0(4) . 1_455 ?
C16 O9 Eu1 153.1(4) . 2 ?
C16 O10 Zn1 124.6(4) . 2_655 ?
C17 O13 Eu1 153.0(4) . . ?
C17 O14 Eu1 134.3(4) . 3_656 ?
Eu1 O1W H2W 131.0 . . ?
Eu1 O1W H1W 126.9 . . ?
H2W O1W H1W 101.4 . . ?
O10 Zn1 O8 131.7(2) 2_645 1_655 ?
O10 Zn1 O3 103.3(2) 2_645 . ?
O8 Zn1 O3 115.7(2) 1_655 . ?
O10 Zn1 N3 103.4(2) 2_645 4_665 ?
O8 Zn1 N3 93.16(18) 1_655 4_665 ?
O3 Zn1 N3 105.2(2) . 4_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 172.7(6) . . . . ?
O2 C1 C2 C7 -8.4(9) . . . . ?
O1 C1 C2 C3 -10.5(9) . . . . ?
O2 C1 C2 C3 168.5(6) . . . . ?
C7 C2 C3 C4 2.7(9) . . . . ?
C1 C2 C3 C4 -174.1(6) . . . . ?
C2 C3 C4 C5 -2.9(9) . . . . ?
C2 C3 C4 C8 173.7(6) . . . . ?
C3 C4 C5 C6 0.6(10) . . . . ?
C8 C4 C5 C6 -176.1(6) . . . . ?
C4 C5 C6 C7 2.1(11) . . . . ?
C4 C5 C6 N1 178.6(7) . . . . ?
C5 C6 C7 C2 -2.3(11) . . . . ?
N1 C6 C7 C2 -178.8(7) . . . . ?
C3 C2 C7 C6 -0.2(10) . . . . ?
C1 C2 C7 C6 176.7(6) . . . . ?
C5 C4 C8 O4 23.6(9) . . . . ?
C3 C4 C8 O4 -153.1(6) . . . . ?
C5 C4 C8 O3 -155.5(6) . . . . ?
C3 C4 C8 O3 27.8(9) . . . . ?
O7 C9 C10 C11 -177.7(6) . . . . ?
O8 C9 C10 C11 -0.5(9) . . . . ?
O7 C9 C10 C15 -3.1(10) . . . . ?
O8 C9 C10 C15 174.0(6) . . . . ?
C15 C10 C11 C12 -1.4(10) . . . . ?
C9 C10 C11 C12 173.2(6) . . . . ?
C10 C11 C12 C13 0.8(10) . . . . ?
C10 C11 C12 C16 -177.9(6) . . . . ?
C11 C12 C13 C14 0.3(12) . . . . ?
C16 C12 C13 C14 179.1(7) . . . . ?
C12 C13 C14 N2' 165.9(11) . . . . ?
C12 C13 C14 C15 -0.9(14) . . . . ?
C12 C13 C14 N2 -161.8(11) . . . . ?
C11 C10 C15 C14 0.7(11) . . . . ?
C9 C10 C15 C14 -173.8(7) . . . . ?
N2' C14 C15 C10 -166.6(11) . . . . ?
C13 C14 C15 C10 0.4(14) . . . . ?
N2 C14 C15 C10 161.1(10) . . . . ?
C11 C12 C16 O9 -19.0(10) . . . . ?
C13 C12 C16 O9 162.2(7) . . . . ?
C11 C12 C16 O10 160.5(6) . . . . ?
C13 C12 C16 O10 -18.2(10) . . . . ?
O13 C17 C18 C19 -159.3(6) . . . . ?
O14 C17 C18 C19 21.0(8) . . . . ?
O13 C17 C18 C22 19.5(9) . . . . ?
O14 C17 C18 C22 -160.2(6) . . . . ?
C22 C18 C19 N3 -0.7(10) . . . . ?
C17 C18 C19 N3 178.2(6) . . . . ?
N3 C20 C21 C22 -1.1(13) . . . . ?
C20 C21 C22 C18 1.8(12) . . . . ?
C19 C18 C22 C21 -0.9(10) . . . . ?
C17 C18 C22 C21 -179.8(7) . . . . ?
C5 C6 N1 O6 168.5(14) . . . . ?
C7 C6 N1 O6 -14.9(18) . . . . ?
C5 C6 N1 O5' -4.3(16) . . . . ?
C7 C6 N1 O5' 172.4(11) . . . . ?
C5 C6 N1 O6' -148.7(10) . . . . ?
C7 C6 N1 O6' 27.9(14) . . . . ?
C5 C6 N1 O5 30.0(15) . . . . ?
C7 C6 N1 O5 -153.3(12) . . . . ?
C13 C14 N2 O12 171.7(16) . . . . ?
C15 C14 N2 O12 10(2) . . . . ?
C13 C14 N2 O11 -3(2) . . . . ?
C15 C14 N2 O11 -165.3(17) . . . . ?
C13 C14 N2' O11' 8(3) . . . . ?
C15 C14 N2' O11' 176.1(17) . . . . ?
C13 C14 N2' O12' -175.5(18) . . . . ?
C15 C14 N2' O12' -8(3) . . . . ?
C21 C20 N3 C19 -0.5(11) . . . . ?
C21 C20 N3 Zn1 175.3(6) . . . 4_566 ?
C18 C19 N3 C20 1.4(10) . . . . ?
C18 C19 N3 Zn1 -174.7(5) . . . 4_566 ?
O2 C1 O1 Eu1 16.5(9) . . . . ?
C2 C1 O1 Eu1 -164.7(4) . . . . ?
O1 C1 O2 Eu1 -7(2) . . . 3_656 ?
C2 C1 O2 Eu1 174.5(15) . . . 3_656 ?
O4 C8 O3 Zn1 4.3(8) . . . . ?
C4 C8 O3 Zn1 -176.6(4) . . . . ?
O3 C8 O4 Eu1 -101.8(9) . . . 1_655 ?
C4 C8 O4 Eu1 79.2(10) . . . 1_655 ?
O8 C9 O7 Eu1 -75.9(9) . . . . ?
C10 C9 O7 Eu1 101.0(7) . . . . ?
O7 C9 O8 Zn1 25.3(9) . . . 1_455 ?
C10 C9 O8 Zn1 -151.7(4) . . . 1_455 ?
O10 C16 O9 Eu1 -15.3(16) . . . 2 ?
C12 C16 O9 Eu1 164.2(7) . . . 2 ?
O9 C16 O10 Zn1 -25.1(10) . . . 2_655 ?
C12 C16 O10 Zn1 155.4(5) . . . 2_655 ?
O14 C17 O13 Eu1 20.5(13) . . . . ?
C18 C17 O13 Eu1 -159.2(6) . . . . ?
O13 C17 O14 Eu1 3.6(10) . . . 3_656 ?
C18 C17 O14 Eu1 -176.7(4) . . . 3_656 ?

_refine_diff_density_max         0.966
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.146

# start Validation Reply Form
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure  ! Info  
RESPONSE: This alert should not apply to this structure. In the structure, it
is either a case of a stable compound with large voids with little solvent in
the voids, or the solvent is so disordered that it cannot be localized.
;
####################################################################### 
# 
# 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_6TbZn
_database_code_depnum_ccdc_archive 'CCDC 1480054'
_audit_update_record             
;
2016-10-01 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H12 N3 O15 Tb Zn'
_chemical_formula_weight         782.64

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'
Tb Tb -0.1723 4.1537 '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                   11.589(3)
_cell_length_b                   17.792(5)
_cell_length_c                   16.441(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.730(4)
_cell_angle_gamma                90
_cell_volume                     3191.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    834
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      22.26

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.017
_shelx_estimated_absorpt_T_min   0.445
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15840
_diffrn_reflns_av_unetI/netI     0.0883
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.744
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5756
_reflns_number_gt                3512
_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.

Restraints used can be seen from the RES file.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1454P)²+21.2073P] 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         5756
_refine_ls_number_parameters     433
_refine_ls_number_restraints     196
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2700
_refine_ls_wR_factor_gt          0.2199
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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 0.91119(6) 1.01015(3) 0.86194(4) 0.0456(3) Uani 1 1 d . . . . .
Zn2 Zn 0.58823(16) 1.11520(8) 0.69953(11) 0.0525(5) Uani 1 1 d . . . . .
C1 C 0.8048(15) 0.9412(8) 1.0158(14) 0.064(5) Uani 1 1 d . . . . .
C2 C 0.6796(14) 0.9233(7) 1.0176(12) 0.057(4) Uani 1 1 d . . . . .
C3 C 0.6600(14) 0.9185(9) 1.0943(12) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.7258 0.9246 1.1452 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5440(15) 0.9046(9) 1.0989(12) 0.062(4) Uani 1 1 d . . . . .
C5 C 0.4514(16) 0.8943(10) 1.0257(15) 0.078(6) Uani 1 1 d . . . . .
H5 H 0.3726 0.8865 1.0269 0.094 Uiso 1 1 calc R U . . .
C6 C 0.4718(15) 0.8951(10) 0.9480(11) 0.066(4) Uani 1 1 d . . . . .
C7 C 0.5828(14) 0.9098(10) 0.9414(11) 0.064(4) Uani 1 1 d . . . . .
H7 H 0.5940 0.9108 0.8880 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5222(18) 0.9011(11) 1.1861(13) 0.082(6) Uani 1 1 d . . . . .
C9 C 0.6355(13) 0.9616(7) 0.6989(10) 0.053(4) Uani 1 1 d . . . . .
C10 C 0.5849(11) 0.8837(7) 0.6819(9) 0.041(3) Uani 1 1 d . . . . .
C11 C 0.6459(14) 0.8200(7) 0.7179(9) 0.050(4) Uani 1 1 d . . . . .
H11 H 0.7246 0.8249 0.7577 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5987(12) 0.7497(7) 0.6992(9) 0.045(3) Uani 1 1 d . . . . .
C13 C 0.4869(14) 0.7410(8) 0.6352(10) 0.060(4) Uani 1 1 d . . . . .
H13 H 0.4533 0.6933 0.6210 0.072 Uiso 1 1 calc R U . . .
C14 C 0.4250(14) 0.8032(8) 0.5921(11) 0.065(5) Uani 1 1 d . . . . .
C15 C 0.4748(15) 0.8743(7) 0.6119(10) 0.061(4) Uani 1 1 d . . . . .
H15 H 0.4359 0.9155 0.5794 0.073 Uiso 1 1 calc R U . . .
C16 C 0.6732(15) 0.6792(7) 0.7391(9) 0.051(4) Uani 1 1 d . . . . .
C17 C 0.3645(14) 1.1360(8) 0.5465(11) 0.064(4) Uani 1 1 d . . . . .
H17 H 0.3542 1.0848 0.5528 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2772(15) 1.1743(9) 0.4788(11) 0.061(4) Uani 1 1 d . . . . .
H18 H 0.2098 1.1495 0.4407 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2956(14) 1.2500(8) 0.4711(10) 0.059(4) Uani 1 1 d . . . . .
H19 H 0.2409 1.2773 0.4264 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3943(13) 1.2853(7) 0.5293(9) 0.048(3) Uani 1 1 d . . . . .
C21 C 0.4723(12) 1.2438(7) 0.5948(9) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.5364 1.2683 0.6362 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4227(12) 1.3684(7) 0.5241(10) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.3684(17) 0.8827(12) 0.8674(13) 0.103(5) Uani 1 1 d D U . . .
N3 N 0.4610(11) 1.1698(6) 0.6021(8) 0.052(3) Uani 1 1 d . . . . .
O1 O 0.8117(12) 0.9522(7) 0.9429(11) 0.092(4) Uani 1 1 d . . . . .
O2 O 0.8917(10) 0.9447(7) 1.0863(9) 0.080(4) Uani 1 1 d . . . . .
O3 O 0.5998(15) 0.9223(13) 1.2489(11) 0.133(7) Uani 1 1 d . . . . .
O4 O 0.4180(11) 0.8845(7) 1.1854(8) 0.079(4) Uani 1 1 d . . . . .
O5 O 0.260(3) 0.8965(19) 0.869(2) 0.094(7) Uani 0.5 1 d D U P A 1
O6 O 0.382(3) 0.907(2) 0.799(2) 0.100(7) Uani 0.5 1 d D U P A 1
O5' O 0.275(3) 0.853(2) 0.876(2) 0.104(7) Uani 0.5 1 d D U P A 2
O6' O 0.392(3) 0.863(2) 0.801(2) 0.104(8) Uani 0.5 1 d D U P A 2
O7 O 0.5812(10) 1.0124(5) 0.6550(8) 0.068(3) Uani 1 1 d . . . . .
O8 O 0.720(4) 0.9863(18) 0.786(2) 0.191(10) Uani 1 1 d . U . B 1
O8' O 0.739(2) 0.9665(11) 0.7522(15) 0.117(6) Uani 1 1 d . U . C 2
O9 O 0.7818(10) 0.6901(5) 0.7833(7) 0.064(3) Uani 1 1 d . . . . .
O10 O 0.6220(10) 0.6173(5) 0.7211(7) 0.068(3) Uani 1 1 d . . . . .
N2 N 0.308(4) 0.794(3) 0.537(2) 0.081(6) Uani 0.5 1 d . U P D 1
O11 O 0.253(3) 0.7394(17) 0.527(2) 0.096(6) Uani 0.5 1 d . U P D 1
O12 O 0.250(3) 0.846(2) 0.498(2) 0.088(7) Uani 0.5 1 d . U P D 1
N2' N 0.320(4) 0.796(2) 0.505(2) 0.072(6) Uani 0.5 1 d . U P D 2
O11' O 0.285(2) 0.7319(13) 0.4808(17) 0.069(5) Uani 0.5 1 d . U P D 2
O12' O 0.277(3) 0.8500(18) 0.4625(18) 0.078(6) Uani 0.5 1 d . U P D 2
O13 O 0.3826(11) 1.3968(6) 0.4514(9) 0.079(4) Uani 1 1 d . . . . .
O14 O 0.4861(10) 1.3992(5) 0.5931(8) 0.068(3) Uani 1 1 d . . . . .
O1W O 0.9776(17) 0.9737(9) 0.7454(10) 0.110(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O8 2.18(4) . ?
Tb1 O1 2.280(13) . ?
Tb1 O14 2.295(10) 2_646 ?
Tb1 O2 2.296(11) 3_777 ?
Tb1 O10 2.301(9) 2_656 ?
Tb1 O13 2.311(11) 4_686 ?
Tb1 O8' 2.33(2) . ?
Tb1 O1W 2.383(15) . ?
Zn2 O4 1.917(13) 3_677 ?
Zn2 O9 1.958(10) 2_656 ?
Zn2 O7 1.961(10) . ?
Zn2 N3 2.022(11) . ?
C1 O1 1.24(2) . ?
C1 O2 1.26(2) . ?
C1 C2 1.50(2) . ?
C2 C3 1.36(2) . ?
C2 C7 1.39(2) . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.33(2) . ?
C4 C8 1.54(3) . ?
C5 C6 1.38(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.35(2) . ?
C6 N1 1.47(2) . ?
C7 H7 0.9300 . ?
C8 O3 1.18(2) . ?
C8 O4 1.24(2) . ?
C9 O8' 1.22(2) . ?
C9 O7 1.196(16) . ?
C9 O8 1.51(4) . ?
C9 C10 1.494(18) . ?
C10 C11 1.361(18) . ?
C10 C15 1.410(19) . ?
C11 C12 1.358(18) . ?
C11 H11 0.9300 . ?
C12 C13 1.374(19) . ?
C12 C16 1.539(18) . ?
C13 C14 1.38(2) . ?
C13 H13 0.9300 . ?
C14 N2 1.36(4) . ?
C14 C15 1.38(2) . ?
C14 N2' 1.54(4) . ?
C15 H15 0.9300 . ?
C16 O9 1.238(17) . ?
C16 O10 1.238(17) . ?
C17 N3 1.325(18) . ?
C17 C18 1.40(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.37(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(19) . ?
C20 C22 1.525(18) . ?
C21 N3 1.333(16) . ?
C21 H21 0.9300 . ?
C22 O13 1.235(17) . ?
C22 O14 1.250(17) . ?
N1 O6' 1.26(3) . ?
N1 O6 1.26(3) . ?
N1 O5' 1.25(3) . ?
N1 O5 1.29(3) . ?
O2 Tb1 2.296(11) 3_777 ?
O4 Zn2 1.917(13) 3_677 ?
O9 Zn2 1.958(10) 2_646 ?
O10 Tb1 2.301(9) 2_646 ?
N2 O11 1.15(5) . ?
N2 O12 1.20(5) . ?
N2' O12' 1.19(4) . ?
N2' O11' 1.23(4) . ?
O13 Tb1 2.311(11) 4_585 ?
O14 Tb1 2.295(10) 2_656 ?

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
O8 Tb1 O1 68.3(11) . . ?
O8 Tb1 O14 109.4(9) . 2_646 ?
O1 Tb1 O14 74.5(4) . 2_646 ?
O8 Tb1 O2 165.7(11) . 3_777 ?
O1 Tb1 O2 125.3(5) . 3_777 ?
O14 Tb1 O2 80.7(4) 2_646 3_777 ?
O8 Tb1 O10 83.6(10) . 2_656 ?
O1 Tb1 O10 134.8(5) . 2_656 ?
O14 Tb1 O10 150.3(4) 2_646 2_656 ?
O2 Tb1 O10 82.9(4) 3_777 2_656 ?
O8 Tb1 O13 99.6(9) . 4_686 ?
O1 Tb1 O13 75.1(5) . 4_686 ?
O14 Tb1 O13 125.5(5) 2_646 4_686 ?
O2 Tb1 O13 81.5(4) 3_777 4_686 ?
O10 Tb1 O13 75.7(5) 2_656 4_686 ?
O1 Tb1 O8' 80.2(8) . . ?
O14 Tb1 O8' 100.3(6) 2_646 . ?
O2 Tb1 O8' 153.0(7) 3_777 . ?
O10 Tb1 O8' 83.7(6) 2_656 . ?
O13 Tb1 O8' 117.5(6) 4_686 . ?
O8 Tb1 O1W 91.7(11) . . ?
O1 Tb1 O1W 135.3(6) . . ?
O14 Tb1 O1W 75.6(5) 2_646 . ?
O2 Tb1 O1W 80.9(6) 3_777 . ?
O10 Tb1 O1W 77.5(5) 2_656 . ?
O13 Tb1 O1W 149.4(5) 4_686 . ?
O8' Tb1 O1W 73.3(8) . . ?
O4 Zn2 O9 98.0(5) 3_677 2_656 ?
O4 Zn2 O7 111.1(5) 3_677 . ?
O9 Zn2 O7 128.4(5) 2_656 . ?
O4 Zn2 N3 121.3(5) 3_677 . ?
O9 Zn2 N3 96.2(4) 2_656 . ?
O7 Zn2 N3 103.0(5) . . ?
O1 C1 O2 126.1(16) . . ?
O1 C1 C2 115.5(17) . . ?
O2 C1 C2 118.3(18) . . ?
C3 C2 C7 119.2(15) . . ?
C3 C2 C1 120.0(16) . . ?
C7 C2 C1 120.8(16) . . ?
C2 C3 C4 121.9(16) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 118.3(17) . . ?
C5 C4 C8 120.1(15) . . ?
C3 C4 C8 121.5(17) . . ?
C4 C5 C6 120.0(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 122.9(16) . . ?
C7 C6 N1 117.6(16) . . ?
C5 C6 N1 119.5(16) . . ?
C6 C7 C2 117.5(16) . . ?
C6 C7 H7 121.3 . . ?
C2 C7 H7 121.3 . . ?
O3 C8 O4 123(2) . . ?
O3 C8 C4 119.0(19) . . ?
O4 C8 C4 117.9(16) . . ?
O8' C9 O7 124.5(16) . . ?
O7 C9 O8 113.3(17) . . ?
O8' C9 C10 115.3(14) . . ?
O7 C9 C10 119.7(12) . . ?
O8 C9 C10 122.6(18) . . ?
C11 C10 C15 116.7(12) . . ?
C11 C10 C9 125.3(12) . . ?
C15 C10 C9 117.0(11) . . ?
C10 C11 C12 123.9(14) . . ?
C10 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C13 C12 C11 118.7(13) . . ?
C13 C12 C16 118.8(12) . . ?
C11 C12 C16 122.0(13) . . ?
C12 C13 C14 119.7(13) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N2 C14 C15 121(2) . . ?
N2 C14 C13 118(2) . . ?
C15 C14 C13 120.6(14) . . ?
C15 C14 N2' 116(2) . . ?
C13 C14 N2' 122(2) . . ?
C14 C15 C10 119.5(13) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
O9 C16 O10 126.1(13) . . ?
O9 C16 C12 115.8(12) . . ?
O10 C16 C12 117.9(13) . . ?
N3 C17 C18 122.9(14) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 117.0(14) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
C20 C19 C18 120.2(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 118.5(13) . . ?
C19 C20 C22 123.4(13) . . ?
C21 C20 C22 118.1(13) . . ?
N3 C21 C20 123.1(13) . . ?
N3 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
O13 C22 O14 127.8(13) . . ?
O13 C22 C20 115.7(14) . . ?
O14 C22 C20 116.5(13) . . ?
O6' N1 O5' 115(3) . . ?
O6 N1 O5 112(3) . . ?
O6' N1 C6 118(2) . . ?
O6 N1 C6 116(2) . . ?
O5' N1 C6 115(2) . . ?
O5 N1 C6 117(2) . . ?
C21 N3 C17 118.1(13) . . ?
C21 N3 Zn2 118.6(9) . . ?
C17 N3 Zn2 123.3(10) . . ?
C1 O1 Tb1 147.5(13) . . ?
C1 O2 Tb1 138.4(12) . 3_777 ?
C8 O4 Zn2 110.6(13) . 3_677 ?
C9 O7 Zn2 122.3(10) . . ?
C9 O8 Tb1 144(3) . . ?
C9 O8' Tb1 162.7(15) . . ?
C16 O9 Zn2 124.0(9) . 2_646 ?
C16 O10 Tb1 148.2(11) . 2_646 ?
O11 N2 O12 113(4) . . ?
O11 N2 C14 125(4) . . ?
O12 N2 C14 121(4) . . ?
O12' N2' O11' 122(3) . . ?
O12' N2' C14 121(3) . . ?
O11' N2' C14 116(3) . . ?
C22 O13 Tb1 145.2(11) . 4_585 ?
C22 O14 Tb1 138.7(10) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -172.8(14) . . . . ?
O2 C1 C2 C3 6(2) . . . . ?
O1 C1 C2 C7 9(2) . . . . ?
O2 C1 C2 C7 -172.3(14) . . . . ?
C7 C2 C3 C4 -4(2) . . . . ?
C1 C2 C3 C4 177.6(14) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C2 C3 C4 C8 -178.5(15) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C8 C4 C5 C6 -178.0(16) . . . . ?
C4 C5 C6 C7 -3(3) . . . . ?
C4 C5 C6 N1 179.3(18) . . . . ?
C5 C6 C7 C2 1(3) . . . . ?
N1 C6 C7 C2 178.5(16) . . . . ?
C3 C2 C7 C6 2(2) . . . . ?
C1 C2 C7 C6 -178.9(15) . . . . ?
C5 C4 C8 O3 -168(2) . . . . ?
C3 C4 C8 O3 12(3) . . . . ?
C5 C4 C8 O4 4(3) . . . . ?
C3 C4 C8 O4 -176.2(16) . . . . ?
O8' C9 C10 C11 -3(3) . . . . ?
O7 C9 C10 C11 169.5(16) . . . . ?
O8 C9 C10 C11 -36(3) . . . . ?
O8' C9 C10 C15 -170.8(19) . . . . ?
O7 C9 C10 C15 2(2) . . . . ?
O8 C9 C10 C15 156(2) . . . . ?
C15 C10 C11 C12 -10(2) . . . . ?
C9 C10 C11 C12 -178.0(15) . . . . ?
C10 C11 C12 C13 5(2) . . . . ?
C10 C11 C12 C16 177.7(14) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C16 C12 C13 C14 -173.0(15) . . . . ?
C12 C13 C14 N2 -172(2) . . . . ?
C12 C13 C14 C15 1(3) . . . . ?
C12 C13 C14 N2' 163(2) . . . . ?
N2 C14 C15 C10 167(2) . . . . ?
C13 C14 C15 C10 -5(3) . . . . ?
N2' C14 C15 C10 -169(2) . . . . ?
C11 C10 C15 C14 10(2) . . . . ?
C9 C10 C15 C14 178.7(16) . . . . ?
C13 C12 C16 O9 166.2(14) . . . . ?
C11 C12 C16 O9 -6(2) . . . . ?
C13 C12 C16 O10 -10(2) . . . . ?
C11 C12 C16 O10 177.5(14) . . . . ?
N3 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C20 -1(3) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C18 C19 C20 C22 178.5(15) . . . . ?
C19 C20 C21 N3 4(2) . . . . ?
C22 C20 C21 N3 -175.3(14) . . . . ?
C19 C20 C22 O13 -25(2) . . . . ?
C21 C20 C22 O13 153.7(14) . . . . ?
C19 C20 C22 O14 156.4(15) . . . . ?
C21 C20 C22 O14 -25(2) . . . . ?
C7 C6 N1 O6' 22(4) . . . . ?
C5 C6 N1 O6' -161(3) . . . . ?
C7 C6 N1 O6 -19(3) . . . . ?
C5 C6 N1 O6 159(3) . . . . ?
C7 C6 N1 O5' 165(3) . . . . ?
C5 C6 N1 O5' -18(3) . . . . ?
C7 C6 N1 O5 -155(2) . . . . ?
C5 C6 N1 O5 23(3) . . . . ?
C20 C21 N3 C17 -5(2) . . . . ?
C20 C21 N3 Zn2 177.2(11) . . . . ?
C18 C17 N3 C21 3(2) . . . . ?
C18 C17 N3 Zn2 -179.5(13) . . . . ?
O2 C1 O1 Tb1 -27(3) . . . . ?
C2 C1 O1 Tb1 152.4(16) . . . . ?
O1 C1 O2 Tb1 15(3) . . . 3_777 ?
C2 C1 O2 Tb1 -164.4(11) . . . 3_777 ?
O3 C8 O4 Zn2 -8(3) . . . 3_677 ?
C4 C8 O4 Zn2 -179.3(13) . . . 3_677 ?
O8' C9 O7 Zn2 -39(3) . . . . ?
O8 C9 O7 Zn2 -7(3) . . . . ?
C10 C9 O7 Zn2 149.8(12) . . . . ?
O7 C9 O8 Tb1 -101(4) . . . . ?
C10 C9 O8 Tb1 103(4) . . . . ?
O7 C9 O8' Tb1 40(8) . . . . ?
C10 C9 O8' Tb1 -148(6) . . . . ?
O10 C16 O9 Zn2 23(2) . . . 2_646 ?
C12 C16 O9 Zn2 -153.1(10) . . . 2_646 ?
O9 C16 O10 Tb1 -78(3) . . . 2_646 ?
C12 C16 O10 Tb1 98(2) . . . 2_646 ?
C15 C14 N2 O11 -167(4) . . . . ?
C13 C14 N2 O11 6(6) . . . . ?
C15 C14 N2 O12 7(5) . . . . ?
C13 C14 N2 O12 180(3) . . . . ?
C15 C14 N2' O12' -7(5) . . . . ?
C13 C14 N2' O12' -170(3) . . . . ?
C15 C14 N2' O11' 171(3) . . . . ?
C13 C14 N2' O11' 8(4) . . . . ?
O14 C22 O13 Tb1 26(3) . . . 4_585 ?
C20 C22 O13 Tb1 -152.2(14) . . . 4_585 ?
O13 C22 O14 Tb1 -9(3) . . . 2_656 ?
C20 C22 O14 Tb1 169.1(10) . . . 2_656 ?

_refine_diff_density_max         3.472
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.286

# start Validation Reply Form
_vrf_PLAT602_2                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure  ! Info  
RESPONSE: This alert should not apply to this structure. In the structure, it
is either a case of a stable compound with large voids with little solvent in
the voids, or the solvent is so disordered that it cannot be localized.
;
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Residual Density  1.02A From     Tb1       3.59 eA-3
RESPONSE: This alert should be caused by the adsorption of heavy Tb atom. 
It is surely that the residual density should not belong to new atom according to 
the reasonable chemical structure.
;
_vrf_PLAT973_2                   
;
PROBLEM: Check Calcd Positive Residual Density on     Tb1       2.88 eA-3
RESPONSE: This alert should be caused by the adsorption of heavy Tb atom. 
It is surely that the residual density should not belong to new atom according to 
the reasonable chemical structure.
;
# end Validation Reply Form
################################################################




