# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_w011
_database_code_depnum_ccdc_archive 'CCDC 1524252'
_audit_update_record             
;
2016-12-23 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H25 N4 O14 Sm Zn'
_chemical_formula_sum            'C22 H25 N4 O14 Sm Zn'
_chemical_formula_weight         785.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1508(10)
_cell_length_b                   13.2882(9)
_cell_length_c                   16.3883(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.519(7)
_cell_angle_gamma                90.00
_cell_volume                     2772.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    921
_cell_measurement_temperature    293.6(4)
_cell_measurement_theta_max      20.9660
_cell_measurement_theta_min      3.7770
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_av_unetI/netI     0.1862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9929
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      293.6(4)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.8789
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   48.00  105.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867 -178.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega   10.00   64.00   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00   59.50   1.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867    0.0000   30.0000 71
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0436777000
_diffrn_orient_matrix_UB_12      -0.0295517000
_diffrn_orient_matrix_UB_13      0.0209971000
_diffrn_orient_matrix_UB_21      -0.0328083000
_diffrn_orient_matrix_UB_22      -0.0430226000
_diffrn_orient_matrix_UB_23      -0.0042815000
_diffrn_orient_matrix_UB_31      0.0110370000
_diffrn_orient_matrix_UB_32      -0.0111374000
_diffrn_orient_matrix_UB_33      -0.0392324000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2884
_reflns_number_total             5442
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.843
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C20) \\sim Ueq, Uanis(C20') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: C20(0.7) H20A(0.7) H20B(0.7) H20C(0.7) H19A(0.7) H19B(0.7)
 H19C(0.3) H19D(0.3) C20'(0.3) H20D(0.3) H20E(0.3) H20F(0.3)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C19(H19A,H19B), C19(H19C,H19D)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sm1 Sm 0.45736(5) 0.81368(5) 0.23043(3) 0.03230(19) Uani 1 d . . . .
Zn1 Zn 0.61502(10) 0.76827(10) 0.10096(7) 0.0333(3) Uani 1 d . . . .
O1 O 0.4829(5) 0.6471(6) 0.3104(4) 0.0368(19) Uani 1 d . . . .
O2 O 0.6037(5) 0.7179(6) 0.2194(4) 0.0313(18) Uani 1 d . . . .
O3 O 0.8323(6) 0.6989(6) 0.0897(4) 0.046(2) Uani 1 d . . . .
O4 O 0.7152(7) 0.8291(7) -0.0448(4) 0.056(3) Uani 1 d . . . .
O5 O 0.5430(6) 0.8873(5) 0.1374(4) 0.0318(18) Uani 1 d . . . .
O6 O 0.4573(6) 1.0127(6) 0.2249(4) 0.045(2) Uani 1 d A . . .
O7 O 0.3967(6) 0.6988(6) 0.1184(4) 0.045(2) Uani 1 d . . . .
O8 O 0.5087(6) 0.6705(6) 0.0397(4) 0.041(2) Uani 1 d . . . .
O9 O 0.4576(6) 0.8555(7) 0.3755(4) 0.049(2) Uani 1 d . . . .
O10 O 0.6078(6) 0.8801(7) 0.3478(4) 0.048(2) Uani 1 d . . . .
O11 O 0.5900(8) 0.9135(10) 0.4732(5) 0.105(4) Uani 1 d . . . .
O12 O 0.2792(6) 0.7808(7) 0.2485(4) 0.052(2) Uani 1 d . . . .
O13 O 0.2810(7) 0.8770(7) 0.1422(5) 0.064(3) Uani 1 d . . . .
O14 O 0.1326(7) 0.8306(10) 0.1657(6) 0.098(4) Uani 1 d . . . .
N1 N 0.7455(7) 0.6783(7) 0.1238(5) 0.036(2) Uani 1 d . . . .
N2 N 0.6667(8) 0.8630(8) 0.0192(5) 0.041(3) Uani 1 d . . . .
N3 N 0.5532(8) 0.8848(8) 0.4016(6) 0.044(3) Uani 1 d . . . .
N4 N 0.2290(9) 0.8295(10) 0.1831(7) 0.061(3) Uani 1 d . . . .
C1 C 0.5129(12) 0.6264(11) 0.4624(6) 0.084(5) Uani 1 d . . . .
H1A H 0.5701 0.5816 0.4623 0.127 Uiso 1 calc . . GR .
H1B H 0.4797 0.6066 0.5059 0.127 Uiso 1 calc . . GR .
H1C H 0.5390 0.6939 0.4729 0.127 Uiso 1 calc . . GR .
C2 C 0.4339(9) 0.6220(9) 0.3780(6) 0.046(3) Uani 1 d . . . .
H2A H 0.4042 0.5548 0.3689 0.055 Uiso 1 calc . . R .
H2B H 0.3771 0.6688 0.3775 0.055 Uiso 1 calc . . R .
C3 C 0.5541(8) 0.5787(9) 0.2890(6) 0.035(3) Uani 1 d . . . .
C4 C 0.6170(8) 0.6211(9) 0.2396(6) 0.030(3) Uani 1 d . . . .
C5 C 0.6847(8) 0.5591(9) 0.2142(6) 0.031(3) Uani 1 d . . . .
C6 C 0.6951(9) 0.4557(9) 0.2374(6) 0.040(3) Uani 1 d . . . .
H6 H 0.7441 0.4154 0.2208 0.048 Uiso 1 calc . . R .
C7 C 0.6315(9) 0.4158(10) 0.2849(6) 0.047(3) Uani 1 d . . . .
H7 H 0.6361 0.3479 0.2991 0.057 Uiso 1 calc . . R .
C8 C 0.5609(9) 0.4775(10) 0.3112(6) 0.042(3) Uani 1 d . . . .
H8 H 0.5183 0.4514 0.3436 0.051 Uiso 1 calc . . R .
C9 C 0.7568(8) 0.5938(8) 0.1649(6) 0.030(3) Uani 1 d . . . .
H9 H 0.8137 0.5531 0.1629 0.036 Uiso 1 calc . . R .
C10 C 0.8080(10) 0.6727(11) 0.0018(7) 0.062(4) Uani 1 d . . . .
H10A H 0.7989 0.6003 -0.0032 0.074 Uiso 1 calc . . R .
H10B H 0.8674 0.6904 -0.0203 0.074 Uiso 1 calc . . R .
C11 C 0.7117(12) 0.7222(10) -0.0513(7) 0.058(4) Uani 1 d . . . .
H11A H 0.7037 0.7032 -0.1097 0.070 Uiso 1 calc . . R .
H11B H 0.6506 0.6978 -0.0342 0.070 Uiso 1 calc . . R .
C12 C 0.6680(8) 0.9609(8) 0.0207(6) 0.029(3) Uani 1 d . . . .
H12 H 0.7002 0.9935 -0.0164 0.034 Uiso 1 calc . . R .
C13 C 0.6231(9) 1.0236(9) 0.0760(5) 0.029(3) Uani 1 d . . . .
C14 C 0.6403(10) 1.1264(11) 0.0740(6) 0.054(4) Uani 1 d . . . .
H14 H 0.6781 1.1517 0.0377 0.065 Uiso 1 calc . . R .
C15 C 0.6031(10) 1.1908(10) 0.1239(7) 0.056(4) Uani 1 d . . . .
H15 H 0.6194 1.2590 0.1246 0.068 Uiso 1 calc . . R .
C16 C 0.5409(10) 1.1538(9) 0.1735(7) 0.046(3) Uani 1 d . . . .
H16 H 0.5128 1.1985 0.2056 0.055 Uiso 1 calc . . R .
C17 C 0.5194(9) 1.0537(10) 0.1769(6) 0.035(3) Uani 1 d . . . .
C18 C 0.5619(9) 0.9862(8) 0.1288(6) 0.029(3) Uani 1 d . . . .
C21 C 0.4261(9) 0.6497(9) 0.0636(6) 0.038(3) Uani 1 d . . . .
C22 C 0.3662(11) 0.5602(12) 0.0243(8) 0.080(5) Uani 1 d . . . .
H22A H 0.3849 0.5444 -0.0273 0.119 Uiso 1 calc . . GR .
H22B H 0.2924 0.5741 0.0124 0.119 Uiso 1 calc . . GR .
H22C H 0.3827 0.5040 0.0621 0.119 Uiso 1 calc . . GR .
C20 C 0.3196(15) 1.0416(15) 0.3012(11) 0.062(6) Uani 0.70 d A 1 . U
H20A H 0.2634 1.0093 0.2608 0.092 Uiso 0.70 calc A 1 GR .
H20B H 0.2916 1.0950 0.3284 0.092 Uiso 0.70 calc A 1 GR .
H20C H 0.3540 0.9934 0.3426 0.092 Uiso 0.70 calc A 1 GR .
C19 C 0.3939(11) 1.0820(11) 0.2589(8) 0.070(5) Uani 1 d . . . .
H19A H 0.4412 1.1259 0.2983 0.084 Uiso 0.70 calc A 1 R .
H19B H 0.3555 1.1239 0.2129 0.084 Uiso 0.70 calc A 1 R .
H19C H 0.3937 1.1459 0.2302 0.084 Uiso 0.30 calc A 2 R .
H19D H 0.3223 1.0570 0.2440 0.084 Uiso 0.30 calc A 2 R .
C20' C 0.419(4) 1.100(4) 0.339(2) 0.067(13) Uani 0.30 d A 2 . U
H20D H 0.3847 1.0516 0.3665 0.100 Uiso 0.30 calc A 2 GR .
H20E H 0.3970 1.1663 0.3488 0.100 Uiso 0.30 calc A 2 GR .
H20F H 0.4936 1.0939 0.3599 0.100 Uiso 0.30 calc A 2 GR .


_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
Sm1 Zn1 3.3720(12) . ?
Sm1 O1 2.551(7) . ?
Sm1 O2 2.352(7) . ?
Sm1 O5 2.327(6) . ?
Sm1 O6 2.647(8) . ?
Sm1 O7 2.367(7) . ?
Sm1 O9 2.441(6) . ?
Sm1 O10 2.547(7) . ?
Sm1 O12 2.474(7) . ?
Sm1 O13 2.549(8) . ?
Sm1 N3 2.929(10) . ?
Sm1 N4 2.914(12) . ?
Zn1 O2 2.094(6) . ?
Zn1 O5 2.009(7) . ?
Zn1 O8 1.986(8) . ?
Zn1 N1 2.047(9) . ?
Zn1 N2 2.073(9) . ?
O1 C2 1.453(10) . ?
O1 C3 1.412(12) . ?
O2 C4 1.329(13) . ?
O3 N1 1.418(9) . ?
O3 C10 1.437(11) . ?
O4 N2 1.431(10) . ?
O4 C11 1.425(15) . ?
O5 C18 1.352(12) . ?
O6 C17 1.380(12) . ?
O6 C19 1.444(13) . ?
O7 C21 1.248(11) . ?
O8 C21 1.274(12) . ?
O9 N3 1.282(11) . ?
O10 N3 1.270(9) . ?
O11 N3 1.213(10) . ?
O12 N4 1.283(12) . ?
O13 N4 1.244(13) . ?
O14 N4 1.229(12) . ?
N1 C9 1.298(13) . ?
N2 C12 1.300(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.510(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.411(13) . ?
C3 C8 1.390(16) . ?
C4 C5 1.353(13) . ?
C5 C6 1.423(15) . ?
C5 C9 1.466(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.386(14) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.497(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.462(14) . ?
C13 C14 1.385(16) . ?
C13 C18 1.410(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.363(16) . ?
C17 C18 1.400(14) . ?
C21 C22 1.481(16) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C19 1.437(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20' 1.29(3) . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?

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 Sm1 Zn1 98.37(15) . . ?
O1 Sm1 O6 152.1(2) . . ?
O1 Sm1 N3 79.5(3) . . ?
O1 Sm1 N4 101.1(3) . . ?
O2 Sm1 Zn1 37.89(15) . . ?
O2 Sm1 O1 64.2(2) . . ?
O2 Sm1 O6 122.1(2) . . ?
O2 Sm1 O7 73.4(2) . . ?
O2 Sm1 O9 113.4(2) . . ?
O2 Sm1 O10 75.5(2) . . ?
O2 Sm1 O12 137.0(3) . . ?
O2 Sm1 O13 141.3(2) . . ?
O2 Sm1 N3 94.9(3) . . ?
O2 Sm1 N4 145.8(3) . . ?
O5 Sm1 Zn1 35.67(17) . . ?
O5 Sm1 O1 132.7(2) . . ?
O5 Sm1 O2 68.7(2) . . ?
O5 Sm1 O6 63.5(2) . . ?
O5 Sm1 O7 83.5(2) . . ?
O5 Sm1 O9 131.3(3) . . ?
O5 Sm1 O10 86.4(2) . . ?
O5 Sm1 O12 141.4(3) . . ?
O5 Sm1 O13 90.6(3) . . ?
O5 Sm1 N3 109.2(3) . . ?
O5 Sm1 N4 115.5(3) . . ?
O6 Sm1 Zn1 98.75(15) . . ?
O6 Sm1 N3 72.9(3) . . ?
O6 Sm1 N4 85.9(3) . . ?
O7 Sm1 Zn1 62.44(17) . . ?
O7 Sm1 O1 79.3(2) . . ?
O7 Sm1 O6 128.4(2) . . ?
O7 Sm1 O9 145.1(3) . . ?
O7 Sm1 O10 148.9(3) . . ?
O7 Sm1 O12 80.4(3) . . ?
O7 Sm1 O13 72.0(3) . . ?
O7 Sm1 N3 158.6(3) . . ?
O7 Sm1 N4 73.5(3) . . ?
O9 Sm1 Zn1 143.40(19) . . ?
O9 Sm1 O1 74.3(3) . . ?
O9 Sm1 O6 78.8(3) . . ?
O9 Sm1 O10 51.3(2) . . ?
O9 Sm1 O12 72.1(3) . . ?
O9 Sm1 O13 104.9(3) . . ?
O9 Sm1 N3 25.6(2) . . ?
O9 Sm1 N4 89.6(3) . . ?
O10 Sm1 Zn1 93.07(16) . . ?
O10 Sm1 O1 86.3(3) . . ?
O10 Sm1 O6 70.9(3) . . ?
O10 Sm1 O13 137.6(3) . . ?
O10 Sm1 N3 25.6(2) . . ?
O10 Sm1 N4 136.8(3) . . ?
O12 Sm1 Zn1 142.59(18) . . ?
O12 Sm1 O1 78.0(3) . . ?
O12 Sm1 O6 100.9(3) . . ?
O12 Sm1 O10 123.4(2) . . ?
O12 Sm1 O13 51.1(3) . . ?
O12 Sm1 N3 97.8(3) . . ?
O12 Sm1 N4 25.9(3) . . ?
O13 Sm1 Zn1 108.51(18) . . ?
O13 Sm1 O1 124.2(3) . . ?
O13 Sm1 O6 70.0(3) . . ?
O13 Sm1 N3 123.3(3) . . ?
O13 Sm1 N4 25.2(3) . . ?
N3 Sm1 Zn1 118.40(19) . . ?
N4 Sm1 Zn1 126.9(2) . . ?
N4 Sm1 N3 113.5(3) . . ?
O2 Zn1 Sm1 43.61(19) . . ?
O5 Zn1 Sm1 42.47(18) . . ?
O5 Zn1 O2 80.1(3) . . ?
O5 Zn1 N1 147.2(3) . . ?
O5 Zn1 N2 88.2(3) . . ?
O8 Zn1 Sm1 88.2(2) . . ?
O8 Zn1 O2 93.1(3) . . ?
O8 Zn1 O5 109.9(3) . . ?
O8 Zn1 N1 99.3(4) . . ?
O8 Zn1 N2 112.0(3) . . ?
N1 Zn1 Sm1 127.5(2) . . ?
N1 Zn1 O2 84.0(3) . . ?
N1 Zn1 N2 94.5(4) . . ?
N2 Zn1 Sm1 130.6(3) . . ?
N2 Zn1 O2 154.7(3) . . ?
C2 O1 Sm1 124.4(6) . . ?
C3 O1 Sm1 116.2(6) . . ?
C3 O1 C2 119.3(8) . . ?
Zn1 O2 Sm1 98.5(3) . . ?
C4 O2 Sm1 124.4(7) . . ?
C4 O2 Zn1 120.4(6) . . ?
N1 O3 C10 110.5(8) . . ?
C11 O4 N2 110.8(9) . . ?
Zn1 O5 Sm1 101.9(3) . . ?
C18 O5 Sm1 127.5(6) . . ?
C18 O5 Zn1 128.5(7) . . ?
C17 O6 Sm1 114.8(7) . . ?
C17 O6 C19 116.7(9) . . ?
C19 O6 Sm1 128.2(7) . . ?
C21 O7 Sm1 142.3(7) . . ?
C21 O8 Zn1 122.2(7) . . ?
N3 O9 Sm1 99.0(5) . . ?
N3 O10 Sm1 94.2(6) . . ?
N4 O12 Sm1 96.6(7) . . ?
N4 O13 Sm1 94.1(7) . . ?
O3 N1 Zn1 122.4(6) . . ?
C9 N1 Zn1 125.6(8) . . ?
C9 N1 O3 111.9(9) . . ?
O4 N2 Zn1 124.2(7) . . ?
C12 N2 Zn1 126.9(8) . . ?
C12 N2 O4 108.8(9) . . ?
O9 N3 Sm1 55.4(5) . . ?
O10 N3 Sm1 60.1(5) . . ?
O10 N3 O9 115.5(8) . . ?
O11 N3 Sm1 177.9(9) . . ?
O11 N3 O9 122.6(9) . . ?
O11 N3 O10 121.9(11) . . ?
O12 N4 Sm1 57.5(6) . . ?
O13 N4 Sm1 60.7(6) . . ?
O13 N4 O12 118.0(11) . . ?
O14 N4 Sm1 176.1(12) . . ?
O14 N4 O12 119.0(13) . . ?
O14 N4 O13 122.9(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 110.8(9) . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 O1 114.0(10) . . ?
C8 C3 O1 124.1(10) . . ?
C8 C3 C4 121.9(11) . . ?
O2 C4 C3 118.0(10) . . ?
O2 C4 C5 124.6(10) . . ?
C5 C4 C3 117.3(11) . . ?
C4 C5 C6 122.1(10) . . ?
C4 C5 C9 123.0(10) . . ?
C6 C5 C9 114.8(10) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(11) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(11) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 120.2 . . ?
C7 C8 C3 119.7(11) . . ?
C7 C8 H8 120.2 . . ?
N1 C9 C5 123.5(10) . . ?
N1 C9 H9 118.2 . . ?
C5 C9 H9 118.2 . . ?
O3 C10 H10A 108.6 . . ?
O3 C10 H10B 108.6 . . ?
O3 C10 C11 114.8(9) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
O4 C11 C10 112.9(12) . . ?
O4 C11 H11A 109.0 . . ?
O4 C11 H11B 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 H12 117.4 . . ?
N2 C12 C13 125.2(9) . . ?
C13 C12 H12 117.4 . . ?
C14 C13 C12 117.0(10) . . ?
C14 C13 C18 118.9(11) . . ?
C18 C13 C12 124.1(10) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(11) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(12) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.1(12) . . ?
C17 C16 H16 119.0 . . ?
O6 C17 C18 116.4(10) . . ?
C16 C17 O6 124.5(11) . . ?
C16 C17 C18 119.1(11) . . ?
O5 C18 C13 123.7(10) . . ?
O5 C18 C17 117.0(9) . . ?
C17 C18 C13 119.3(10) . . ?
O7 C21 O8 123.3(11) . . ?
O7 C21 C22 120.4(11) . . ?
O8 C21 C22 116.2(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
O6 C19 H19A 107.7 . . ?
O6 C19 H19B 107.7 . . ?
O6 C19 H19C 107.6 . . ?
O6 C19 H19D 107.6 . . ?
C20 C19 O6 118.4(13) . . ?
C20 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
C20 C19 H19C 129.9 . . ?
C20 C19 H19D 42.1 . . ?
H19A C19 H19B 107.1 . . ?
H19A C19 H19C 73.7 . . ?
H19A C19 H19D 142.4 . . ?
H19B C19 H19C 35.4 . . ?
H19B C19 H19D 73.6 . . ?
H19C C19 H19D 107.0 . . ?
C20' C19 O6 119(2) . . ?
C20' C19 C20 67(2) . . ?
C20' C19 H19A 42.1 . . ?
C20' C19 H19B 129.5 . . ?
C20' C19 H19C 107.6 . . ?
C20' C19 H19D 107.6 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 Zn1 O2 C4 138.5(9) . . . . ?
Sm1 Zn1 O5 C18 164.0(10) . . . . ?
Sm1 Zn1 O8 C21 -3.4(9) . . . . ?
Sm1 Zn1 N1 O3 -148.4(6) . . . . ?
Sm1 Zn1 N1 C9 36.8(10) . . . . ?
Sm1 Zn1 N2 O4 -166.2(6) . . . . ?
Sm1 Zn1 N2 C12 19.2(12) . . . . ?
Sm1 O1 C2 C1 -105.7(9) . . . . ?
Sm1 O1 C3 C4 12.9(11) . . . . ?
Sm1 O1 C3 C8 -165.1(9) . . . . ?
Sm1 O2 C4 C3 -15.7(13) . . . . ?
Sm1 O2 C4 C5 162.2(8) . . . . ?
Sm1 O5 C18 C13 173.9(7) . . . . ?
Sm1 O5 C18 C17 -4.7(14) . . . . ?
Sm1 O6 C17 C16 -171.7(9) . . . . ?
Sm1 O6 C17 C18 8.5(11) . . . . ?
Sm1 O6 C19 C20 -0.5(18) . . . . ?
Sm1 O6 C19 C20' 77(3) . . . . ?
Sm1 O7 C21 O8 -19(2) . . . . ?
Sm1 O7 C21 C22 159.3(9) . . . . ?
Sm1 O9 N3 O10 -1.0(11) . . . . ?
Sm1 O9 N3 O11 -179.8(11) . . . . ?
Sm1 O10 N3 O9 1.0(11) . . . . ?
Sm1 O10 N3 O11 179.7(11) . . . . ?
Sm1 O12 N4 O13 -5.0(12) . . . . ?
Sm1 O12 N4 O14 178.0(12) . . . . ?
Sm1 O13 N4 O12 4.8(12) . . . . ?
Sm1 O13 N4 O14 -178.3(13) . . . . ?
Zn1 Sm1 O1 C2 179.1(7) . . . . ?
Zn1 Sm1 O1 C3 2.5(6) . . . . ?
Zn1 Sm1 O2 C4 -136.2(9) . . . . ?
Zn1 Sm1 O5 C18 -164.2(10) . . . . ?
Zn1 Sm1 O6 C17 -2.1(6) . . . . ?
Zn1 Sm1 O6 C19 171.7(9) . . . . ?
Zn1 Sm1 O7 C21 11.7(12) . . . . ?
Zn1 Sm1 O9 N3 15.8(9) . . . . ?
Zn1 Sm1 O10 N3 -171.6(7) . . . . ?
Zn1 Sm1 O12 N4 -64.7(8) . . . . ?
Zn1 Sm1 O13 N4 140.9(7) . . . . ?
Zn1 Sm1 N3 O9 -169.4(6) . . . . ?
Zn1 Sm1 N3 O10 9.6(7) . . . . ?
Zn1 Sm1 N3 O11 -164(27) . . . . ?
Zn1 Sm1 N4 O12 136.6(6) . . . . ?
Zn1 Sm1 N4 O13 -48.4(8) . . . . ?
Zn1 Sm1 N4 O14 110(14) . . . . ?
Zn1 O2 C4 C3 -143.2(7) . . . . ?
Zn1 O2 C4 C5 34.7(14) . . . . ?
Zn1 O5 C18 C13 13.7(14) . . . . ?
Zn1 O5 C18 C17 -164.9(7) . . . . ?
Zn1 O8 C21 O7 11.2(16) . . . . ?
Zn1 O8 C21 C22 -166.9(8) . . . . ?
Zn1 N1 C9 C5 -11.5(14) . . . . ?
Zn1 N2 C12 C13 -6.5(17) . . . . ?
O1 Sm1 Zn1 O2 -25.2(3) . . . . ?
O1 Sm1 Zn1 O5 -166.2(3) . . . . ?
O1 Sm1 Zn1 O8 71.2(3) . . . . ?
O1 Sm1 Zn1 N1 -29.2(4) . . . . ?
O1 Sm1 Zn1 N2 -171.0(4) . . . . ?
O1 Sm1 O2 Zn1 152.2(3) . . . . ?
O1 Sm1 O2 C4 16.0(7) . . . . ?
O1 Sm1 O5 Zn1 18.7(4) . . . . ?
O1 Sm1 O5 C18 -145.5(8) . . . . ?
O1 Sm1 O6 C17 125.1(6) . . . . ?
O1 Sm1 O6 C19 -61.1(11) . . . . ?
O1 Sm1 O7 C21 -93.7(12) . . . . ?
O1 Sm1 O9 N3 98.6(7) . . . . ?
O1 Sm1 O10 N3 -73.4(7) . . . . ?
O1 Sm1 O12 N4 -152.7(7) . . . . ?
O1 Sm1 O13 N4 26.5(8) . . . . ?
O1 Sm1 N3 O9 -75.5(7) . . . . ?
O1 Sm1 N3 O10 103.5(7) . . . . ?
O1 Sm1 N3 O11 -70(27) . . . . ?
O1 Sm1 N4 O12 27.2(7) . . . . ?
O1 Sm1 N4 O13 -157.9(7) . . . . ?
O1 Sm1 N4 O14 1(14) . . . . ?
O1 C3 C4 O2 0.3(13) . . . . ?
O1 C3 C4 C5 -177.8(9) . . . . ?
O1 C3 C8 C7 178.1(9) . . . . ?
O2 Sm1 Zn1 O5 -141.0(4) . . . . ?
O2 Sm1 Zn1 O8 96.4(4) . . . . ?
O2 Sm1 Zn1 N1 -4.0(4) . . . . ?
O2 Sm1 Zn1 N2 -145.8(5) . . . . ?
O2 Sm1 O1 C2 162.2(8) . . . . ?
O2 Sm1 O1 C3 -14.4(6) . . . . ?
O2 Sm1 O5 Zn1 24.5(3) . . . . ?
O2 Sm1 O5 C18 -139.8(9) . . . . ?
O2 Sm1 O6 C17 30.1(7) . . . . ?
O2 Sm1 O6 C19 -156.1(9) . . . . ?
O2 Sm1 O7 C21 -27.6(12) . . . . ?
O2 Sm1 O9 N3 46.5(8) . . . . ?
O2 Sm1 O10 N3 -137.7(7) . . . . ?
O2 Sm1 O12 N4 -124.5(7) . . . . ?
O2 Sm1 O13 N4 116.9(7) . . . . ?
O2 Sm1 N3 O9 -138.1(7) . . . . ?
O2 Sm1 N3 O10 40.9(7) . . . . ?
O2 Sm1 N3 O11 -133(27) . . . . ?
O2 Sm1 N4 O12 87.2(8) . . . . ?
O2 Sm1 N4 O13 -97.8(9) . . . . ?
O2 Sm1 N4 O14 61(14) . . . . ?
O2 Zn1 O5 Sm1 -26.1(3) . . . . ?
O2 Zn1 O5 C18 137.9(8) . . . . ?
O2 Zn1 O8 C21 40.0(9) . . . . ?
O2 Zn1 N1 O3 -151.1(7) . . . . ?
O2 Zn1 N1 C9 34.0(9) . . . . ?
O2 Zn1 N2 O4 128.5(8) . . . . ?
O2 Zn1 N2 C12 -46.1(15) . . . . ?
O2 C4 C5 C6 -179.5(10) . . . . ?
O2 C4 C5 C9 3.9(17) . . . . ?
O3 N1 C9 C5 173.2(8) . . . . ?
O3 C10 C11 O4 55.5(14) . . . . ?
O4 N2 C12 C13 178.2(9) . . . . ?
O5 Sm1 Zn1 O2 141.0(4) . . . . ?
O5 Sm1 Zn1 O8 -122.6(4) . . . . ?
O5 Sm1 Zn1 N1 137.0(5) . . . . ?
O5 Sm1 Zn1 N2 -4.8(4) . . . . ?
O5 Sm1 O1 C2 168.2(7) . . . . ?
O5 Sm1 O1 C3 -8.4(8) . . . . ?
O5 Sm1 O2 Zn1 -23.2(2) . . . . ?
O5 Sm1 O2 C4 -159.3(8) . . . . ?
O5 Sm1 O6 C17 -7.5(6) . . . . ?
O5 Sm1 O6 C19 166.3(10) . . . . ?
O5 Sm1 O7 C21 42.0(12) . . . . ?
O5 Sm1 O9 N3 -35.1(8) . . . . ?
O5 Sm1 O10 N3 153.4(7) . . . . ?
O5 Sm1 O12 N4 -5.0(9) . . . . ?
O5 Sm1 O13 N4 172.3(7) . . . . ?
O5 Sm1 N3 O9 152.8(7) . . . . ?
O5 Sm1 N3 O10 -28.3(7) . . . . ?
O5 Sm1 N3 O11 158(27) . . . . ?
O5 Sm1 N4 O12 176.5(6) . . . . ?
O5 Sm1 N4 O13 -8.5(8) . . . . ?
O5 Sm1 N4 O14 150(14) . . . . ?
O5 Zn1 O2 Sm1 25.5(3) . . . . ?
O5 Zn1 O2 C4 164.0(8) . . . . ?
O5 Zn1 O8 C21 -40.6(9) . . . . ?
O5 Zn1 N1 O3 -90.1(8) . . . . ?
O5 Zn1 N1 C9 95.1(10) . . . . ?
O5 Zn1 N2 O4 -169.4(8) . . . . ?
O5 Zn1 N2 C12 15.9(11) . . . . ?
O6 Sm1 Zn1 O2 132.7(3) . . . . ?
O6 Sm1 Zn1 O5 -8.3(3) . . . . ?
O6 Sm1 Zn1 O8 -130.9(3) . . . . ?
O6 Sm1 Zn1 N1 128.7(4) . . . . ?
O6 Sm1 Zn1 N2 -13.1(4) . . . . ?
O6 Sm1 O1 C2 51.8(9) . . . . ?
O6 Sm1 O1 C3 -124.8(7) . . . . ?
O6 Sm1 O2 Zn1 -59.1(3) . . . . ?
O6 Sm1 O2 C4 164.8(7) . . . . ?
O6 Sm1 O5 Zn1 170.8(4) . . . . ?
O6 Sm1 O5 C18 6.5(8) . . . . ?
O6 Sm1 O7 C21 90.5(13) . . . . ?
O6 Sm1 O9 N3 -73.8(7) . . . . ?
O6 Sm1 O10 N3 90.2(7) . . . . ?
O6 Sm1 O12 N4 55.7(7) . . . . ?
O6 Sm1 O13 N4 -126.3(8) . . . . ?
O6 Sm1 N3 O9 99.8(7) . . . . ?
O6 Sm1 N3 O10 -81.3(7) . . . . ?
O6 Sm1 N3 O11 105(27) . . . . ?
O6 Sm1 N4 O12 -125.5(7) . . . . ?
O6 Sm1 N4 O13 49.4(7) . . . . ?
O6 Sm1 N4 O14 -152(14) . . . . ?
O6 C17 C18 O5 -3.5(14) . . . . ?
O6 C17 C18 C13 177.8(8) . . . . ?
O7 Sm1 Zn1 O2 -98.4(4) . . . . ?
O7 Sm1 Zn1 O5 120.6(4) . . . . ?
O7 Sm1 Zn1 O8 -2.0(3) . . . . ?
O7 Sm1 Zn1 N1 -102.4(4) . . . . ?
O7 Sm1 Zn1 N2 115.8(4) . . . . ?
O7 Sm1 O1 C2 -121.2(7) . . . . ?
O7 Sm1 O1 C3 62.2(6) . . . . ?
O7 Sm1 O2 Zn1 66.2(3) . . . . ?
O7 Sm1 O2 C4 -69.9(7) . . . . ?
O7 Sm1 O5 Zn1 -50.2(3) . . . . ?
O7 Sm1 O5 C18 145.6(9) . . . . ?
O7 Sm1 O6 C17 -63.7(7) . . . . ?
O7 Sm1 O6 C19 110.1(9) . . . . ?
O7 Sm1 O9 N3 140.8(7) . . . . ?
O7 Sm1 O10 N3 -135.5(7) . . . . ?
O7 Sm1 O12 N4 -71.8(7) . . . . ?
O7 Sm1 O13 N4 89.3(8) . . . . ?
O7 Sm1 N3 O9 -82.9(10) . . . . ?
O7 Sm1 N3 O10 96.0(9) . . . . ?
O7 Sm1 N3 O11 -78(27) . . . . ?
O7 Sm1 N4 O12 102.3(7) . . . . ?
O7 Sm1 N4 O13 -82.7(7) . . . . ?
O7 Sm1 N4 O14 76(14) . . . . ?
O8 Zn1 O2 Sm1 -84.2(3) . . . . ?
O8 Zn1 O2 C4 54.4(8) . . . . ?
O8 Zn1 O5 Sm1 63.6(3) . . . . ?
O8 Zn1 O5 C18 -132.4(8) . . . . ?
O8 Zn1 N1 O3 116.7(7) . . . . ?
O8 Zn1 N1 C9 -58.2(9) . . . . ?
O8 Zn1 N2 O4 -58.6(8) . . . . ?
O8 Zn1 N2 C12 126.7(10) . . . . ?
O9 Sm1 Zn1 O2 49.7(5) . . . . ?
O9 Sm1 Zn1 O5 -91.3(5) . . . . ?
O9 Sm1 Zn1 O8 146.1(4) . . . . ?
O9 Sm1 Zn1 N1 45.7(5) . . . . ?
O9 Sm1 Zn1 N2 -96.1(5) . . . . ?
O9 Sm1 O1 C2 35.8(7) . . . . ?
O9 Sm1 O1 C3 -140.8(7) . . . . ?
O9 Sm1 O2 Zn1 -150.3(3) . . . . ?
O9 Sm1 O2 C4 73.5(8) . . . . ?
O9 Sm1 O5 Zn1 127.5(3) . . . . ?
O9 Sm1 O5 C18 -36.8(10) . . . . ?
O9 Sm1 O6 C17 140.8(7) . . . . ?
O9 Sm1 O6 C19 -45.4(9) . . . . ?
O9 Sm1 O7 C21 -134.9(12) . . . . ?
O9 Sm1 O10 N3 -0.6(6) . . . . ?
O9 Sm1 O12 N4 130.1(7) . . . . ?
O9 Sm1 O13 N4 -54.4(8) . . . . ?
O9 Sm1 N3 O10 178.9(12) . . . . ?
O9 Sm1 N3 O11 5(27) . . . . ?
O9 Sm1 N4 O12 -46.7(7) . . . . ?
O9 Sm1 N4 O13 128.2(8) . . . . ?
O9 Sm1 N4 O14 -73(14) . . . . ?
O10 Sm1 Zn1 O2 61.6(4) . . . . ?
O10 Sm1 Zn1 O5 -79.5(4) . . . . ?
O10 Sm1 Zn1 O8 157.9(3) . . . . ?
O10 Sm1 Zn1 N1 57.5(4) . . . . ?
O10 Sm1 Zn1 N2 -84.3(4) . . . . ?
O10 Sm1 O1 C2 86.5(7) . . . . ?
O10 Sm1 O1 C3 -90.1(6) . . . . ?
O10 Sm1 O2 Zn1 -114.9(3) . . . . ?
O10 Sm1 O2 C4 108.9(8) . . . . ?
O10 Sm1 O5 Zn1 100.3(3) . . . . ?
O10 Sm1 O5 C18 -63.9(8) . . . . ?
O10 Sm1 O6 C17 88.2(6) . . . . ?
O10 Sm1 O6 C19 -98.1(9) . . . . ?
O10 Sm1 O7 C21 -29.9(15) . . . . ?
O10 Sm1 O9 N3 0.6(6) . . . . ?
O10 Sm1 O12 N4 129.9(7) . . . . ?
O10 Sm1 O13 N4 -102.4(8) . . . . ?
O10 Sm1 N3 O9 -178.9(12) . . . . ?
O10 Sm1 N3 O11 -174(28) . . . . ?
O10 Sm1 N4 O12 -69.4(9) . . . . ?
O10 Sm1 N4 O13 105.6(8) . . . . ?
O10 Sm1 N4 O14 -96(14) . . . . ?
O12 Sm1 Zn1 O2 -106.3(5) . . . . ?
O12 Sm1 Zn1 O5 112.7(5) . . . . ?
O12 Sm1 Zn1 O8 -9.9(4) . . . . ?
O12 Sm1 Zn1 N1 -110.3(5) . . . . ?
O12 Sm1 Zn1 N2 107.9(5) . . . . ?
O12 Sm1 O1 C2 -38.8(7) . . . . ?
O12 Sm1 O1 C3 144.6(7) . . . . ?
O12 Sm1 O2 Zn1 121.2(3) . . . . ?
O12 Sm1 O2 C4 -15.0(9) . . . . ?
O12 Sm1 O5 Zn1 -116.0(4) . . . . ?
O12 Sm1 O5 C18 79.8(9) . . . . ?
O12 Sm1 O6 C17 -150.1(6) . . . . ?
O12 Sm1 O6 C19 23.7(9) . . . . ?
O12 Sm1 O7 C21 -173.2(13) . . . . ?
O12 Sm1 O9 N3 -179.2(8) . . . . ?
O12 Sm1 O10 N3 -0.4(8) . . . . ?
O12 Sm1 O13 N4 -2.8(7) . . . . ?
O12 Sm1 N3 O9 0.7(7) . . . . ?
O12 Sm1 N3 O10 179.7(7) . . . . ?
O12 Sm1 N3 O11 6(27) . . . . ?
O12 Sm1 N4 O13 174.9(12) . . . . ?
O12 Sm1 N4 O14 -26(14) . . . . ?
O13 Sm1 Zn1 O2 -155.5(4) . . . . ?
O13 Sm1 Zn1 O5 63.4(4) . . . . ?
O13 Sm1 Zn1 O8 -59.2(3) . . . . ?
O13 Sm1 Zn1 N1 -159.6(4) . . . . ?
O13 Sm1 Zn1 N2 58.6(4) . . . . ?
O13 Sm1 O1 C2 -61.7(8) . . . . ?
O13 Sm1 O1 C3 121.7(6) . . . . ?
O13 Sm1 O2 Zn1 38.9(6) . . . . ?
O13 Sm1 O2 C4 -97.3(8) . . . . ?
O13 Sm1 O5 Zn1 -122.0(3) . . . . ?
O13 Sm1 O5 C18 73.8(9) . . . . ?
O13 Sm1 O6 C17 -108.7(7) . . . . ?
O13 Sm1 O6 C19 65.1(9) . . . . ?
O13 Sm1 O7 C21 134.8(13) . . . . ?
O13 Sm1 O9 N3 -139.4(7) . . . . ?
O13 Sm1 O10 N3 66.4(8) . . . . ?
O13 Sm1 O12 N4 2.8(7) . . . . ?
O13 Sm1 N3 O9 48.7(8) . . . . ?
O13 Sm1 N3 O10 -132.3(6) . . . . ?
O13 Sm1 N3 O11 54(27) . . . . ?
O13 Sm1 N4 O12 -174.9(12) . . . . ?
O13 Sm1 N4 O14 159(15) . . . . ?
N1 Zn1 O2 Sm1 176.8(3) . . . . ?
N1 Zn1 O2 C4 -44.7(8) . . . . ?
N1 Zn1 O5 Sm1 -88.2(6) . . . . ?
N1 Zn1 O5 C18 75.9(10) . . . . ?
N1 Zn1 O8 C21 124.4(9) . . . . ?
N1 Zn1 N2 O4 43.3(8) . . . . ?
N1 Zn1 N2 C12 -131.4(10) . . . . ?
N1 O3 C10 C11 55.7(13) . . . . ?
N2 Zn1 O2 Sm1 89.2(8) . . . . ?
N2 Zn1 O2 C4 -132.3(9) . . . . ?
N2 Zn1 O5 Sm1 176.4(3) . . . . ?
N2 Zn1 O5 C18 -19.6(8) . . . . ?
N2 Zn1 O8 C21 -137.0(9) . . . . ?
N2 Zn1 N1 O3 3.5(8) . . . . ?
N2 Zn1 N1 C9 -171.3(9) . . . . ?
N2 O4 C11 C10 -92.8(11) . . . . ?
N2 C12 C13 C14 174.4(12) . . . . ?
N2 C12 C13 C18 -7.4(17) . . . . ?
N3 Sm1 Zn1 O2 57.4(4) . . . . ?
N3 Sm1 Zn1 O5 -83.6(4) . . . . ?
N3 Sm1 Zn1 O8 153.8(3) . . . . ?
N3 Sm1 Zn1 N1 53.4(4) . . . . ?
N3 Sm1 Zn1 N2 -88.4(4) . . . . ?
N3 Sm1 O1 C2 61.6(7) . . . . ?
N3 Sm1 O1 C3 -115.0(7) . . . . ?
N3 Sm1 O2 Zn1 -131.9(3) . . . . ?
N3 Sm1 O2 C4 91.9(8) . . . . ?
N3 Sm1 O5 Zn1 112.2(3) . . . . ?
N3 Sm1 O5 C18 -52.0(9) . . . . ?
N3 Sm1 O6 C17 115.1(7) . . . . ?
N3 Sm1 O6 C19 -71.2(9) . . . . ?
N3 Sm1 O7 C21 -86.3(14) . . . . ?
N3 Sm1 O12 N4 129.8(7) . . . . ?
N3 Sm1 O13 N4 -74.0(8) . . . . ?
N3 Sm1 N4 O12 -56.2(8) . . . . ?
N3 Sm1 N4 O13 118.8(7) . . . . ?
N3 Sm1 N4 O14 -82(14) . . . . ?
N4 Sm1 Zn1 O2 -135.9(4) . . . . ?
N4 Sm1 Zn1 O5 83.0(4) . . . . ?
N4 Sm1 Zn1 O8 -39.5(4) . . . . ?
N4 Sm1 Zn1 N1 -139.9(5) . . . . ?
N4 Sm1 Zn1 N2 78.3(5) . . . . ?
N4 Sm1 O1 C2 -50.6(8) . . . . ?
N4 Sm1 O1 C3 132.8(6) . . . . ?
N4 Sm1 O2 Zn1 81.3(6) . . . . ?
N4 Sm1 O2 C4 -54.8(9) . . . . ?
N4 Sm1 O5 Zn1 -118.4(3) . . . . ?
N4 Sm1 O5 C18 77.4(9) . . . . ?
N4 Sm1 O6 C17 -128.8(7) . . . . ?
N4 Sm1 O6 C19 45.0(9) . . . . ?
N4 Sm1 O7 C21 161.1(13) . . . . ?
N4 Sm1 O9 N3 -159.7(7) . . . . ?
N4 Sm1 O10 N3 29.0(9) . . . . ?
N4 Sm1 N3 O9 22.2(8) . . . . ?
N4 Sm1 N3 O10 -158.8(7) . . . . ?
N4 Sm1 N3 O11 27(27) . . . . ?
C2 O1 C3 C4 -163.9(9) . . . . ?
C2 O1 C3 C8 18.1(15) . . . . ?
C3 O1 C2 C1 70.8(13) . . . . ?
C3 C4 C5 C6 -1.5(16) . . . . ?
C3 C4 C5 C9 -178.1(9) . . . . ?
C4 C3 C8 C7 0.3(17) . . . . ?
C4 C5 C6 C7 2.4(17) . . . . ?
C4 C5 C9 N1 -17.7(16) . . . . ?
C5 C6 C7 C8 -1.8(16) . . . . ?
C6 C5 C9 N1 165.5(10) . . . . ?
C6 C7 C8 C3 0.6(17) . . . . ?
C8 C3 C4 O2 178.3(10) . . . . ?
C8 C3 C4 C5 0.2(16) . . . . ?
C9 C5 C6 C7 179.2(9) . . . . ?
C10 O3 N1 Zn1 -75.8(10) . . . . ?
C10 O3 N1 C9 99.7(11) . . . . ?
C11 O4 N2 Zn1 6.9(13) . . . . ?
C11 O4 N2 C12 -177.6(11) . . . . ?
C12 C13 C14 C15 -179.0(10) . . . . ?
C12 C13 C18 O5 3.8(16) . . . . ?
C12 C13 C18 C17 -177.6(9) . . . . ?
C13 C14 C15 C16 -4.4(19) . . . . ?
C14 C13 C18 O5 -177.9(11) . . . . ?
C14 C13 C18 C17 0.6(16) . . . . ?
C14 C15 C16 C17 3.0(19) . . . . ?
C15 C16 C17 O6 -179.6(10) . . . . ?
C15 C16 C17 C18 0.2(18) . . . . ?
C16 C17 C18 O5 176.7(11) . . . . ?
C16 C17 C18 C13 -2.0(16) . . . . ?
C17 O6 C19 C20 173.1(13) . . . . ?
C17 O6 C19 C20' -109(3) . . . . ?
C18 C13 C14 C15 2.6(18) . . . . ?
C19 O6 C17 C16 13.8(16) . . . . ?
C19 O6 C17 C18 -166.0(10) . . . . ?

_olex2_date_sample_data_collection 2016-11-28
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_d956
_database_code_depnum_ccdc_archive 'CCDC 1524253'
_audit_update_record             
;
2016-12-23 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H25 Eu N4 O14 Zn'
_chemical_formula_sum            'C22 H25 Eu N4 O14 Zn'
_chemical_formula_weight         786.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1508(7)
_cell_length_b                   13.2769(5)
_cell_length_c                   16.3725(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.442(6)
_cell_angle_gamma                90.00
_cell_volume                     2768.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1754
_cell_measurement_temperature    298.84(10)
_cell_measurement_theta_max      25.3440
_cell_measurement_theta_min      3.4950
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11088
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.84(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    0.00   93.45   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   90.60   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867   57.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   21.20   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000 -150.0000 24

#__ type_ start__ end____ width___ exp.time_
  4 omega   34.00  103.30   1.0500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7867 -178.0000 -150.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0087638000
_diffrn_orient_matrix_UB_12      -0.0527438000
_diffrn_orient_matrix_UB_13      0.0029401000
_diffrn_orient_matrix_UB_21      -0.0536357000
_diffrn_orient_matrix_UB_22      -0.0085022000
_diffrn_orient_matrix_UB_23      -0.0202003000
_diffrn_orient_matrix_UB_31      0.0122636000
_diffrn_orient_matrix_UB_32      0.0003874000
_diffrn_orient_matrix_UB_33      -0.0397892000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3579
_reflns_number_total             5445
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5445
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0842
_refine_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.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H4-H2BC
 2.2 with sigma of 0.02
3. Others
 Fixed Sof: C1(0.65) H1A(0.65) H1B(0.65) H1C(0.65) H2AA(0.65) H2AB(0.65)
 H2BC(0.35) H2BD(0.35) C0AA(0.35) H0AA(0.35) H0AB(0.35) H0AC(0.35)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C10(H10A,H10B), C11(H11A,H11B), C19(H19A,H19B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C16(H16), C17(H17), C18(H18)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Eu1 Eu 0.45757(3) 0.31240(3) 0.23002(2) 0.03078(12) Uani 1 d . . .
Zn1 Zn 0.61499(7) 0.26765(6) 0.10079(5) 0.0314(2) Uani 1 d . . .
O1 O 0.4564(4) 0.5105(3) 0.2247(3) 0.0451(14) Uani 1 d A . .
O2 O 0.5424(4) 0.3873(3) 0.1366(3) 0.0331(12) Uani 1 d . . .
O3 O 0.7154(4) 0.3307(4) -0.0441(3) 0.0512(16) Uani 1 d . . .
O4 O 0.8324(4) 0.1978(3) 0.0894(3) 0.0443(14) Uani 1 d . . .
O5 O 0.6043(3) 0.2182(3) 0.2197(3) 0.0307(12) Uani 1 d . . .
O6 O 0.4827(4) 0.1474(3) 0.3095(3) 0.0354(13) Uani 1 d . . .
O7 O 0.3968(4) 0.1986(4) 0.1182(3) 0.0461(14) Uani 1 d . . .
O8 O 0.5095(4) 0.1712(3) 0.0393(3) 0.0385(13) Uani 1 d . . .
O9 O 0.2826(5) 0.3757(4) 0.1411(4) 0.0585(17) Uani 1 d . . .
O10 O 0.2796(4) 0.2791(4) 0.2465(3) 0.0499(15) Uani 1 d . . .
O11 O 0.1334(5) 0.3305(5) 0.1647(4) 0.094(2) Uani 1 d . . .
O12 O 0.4566(4) 0.3537(4) 0.3745(3) 0.0461(14) Uani 1 d . . .
O13 O 0.6066(4) 0.3769(4) 0.3456(3) 0.0509(15) Uani 1 d . . .
O14 O 0.5891(5) 0.4128(5) 0.4712(4) 0.101(3) Uani 1 d . . .
N1 N 0.6676(5) 0.3639(4) 0.0190(4) 0.0379(16) Uani 1 d . . .
N2 N 0.7451(4) 0.1766(4) 0.1246(3) 0.0306(14) Uani 1 d . . .
N3 N 0.2284(6) 0.3291(5) 0.1824(5) 0.0509(19) Uani 1 d . . .
N4 N 0.5515(6) 0.3817(5) 0.3985(4) 0.053(2) Uani 1 d . . .
C1 C 0.3178(12) 0.5383(9) 0.2993(10) 0.077(5) Uani 0.65 d A 1 .
H1A H 0.2646 0.5018 0.2595 0.116 Uiso 0.65 calc A 1 GR
H1B H 0.2860 0.5922 0.3231 0.116 Uiso 0.65 calc A 1 GR
H1C H 0.3532 0.4937 0.3435 0.116 Uiso 0.65 calc A 1 GR
C2 C 0.3893(9) 0.5773(7) 0.2589(6) 0.080(4) Uani 1 d . . .
H2AA H 0.4350 0.6222 0.2983 0.096 Uiso 0.65 calc A 1 R
H2AB H 0.3504 0.6185 0.2127 0.096 Uiso 0.65 calc A 1 R
H2BC H 0.3799 0.6389 0.2261 0.096 Uiso 0.35 calc A 2 DR
H2BD H 0.3209 0.5457 0.2498 0.096 Uiso 0.35 calc A 2 R
C3 C 0.5184(6) 0.5551(5) 0.1774(4) 0.0335(18) Uani 1 d . . .
C4 C 0.5408(6) 0.6547(6) 0.1746(5) 0.049(2) Uani 1 d A . .
H4 H 0.5145 0.6991 0.2082 0.058 Uiso 1 calc . . DR
C5 C 0.6004(7) 0.6919(6) 0.1245(5) 0.055(2) Uani 1 d . . .
H5 H 0.6139 0.7606 0.1234 0.066 Uiso 1 calc A . R
C6 C 0.6402(6) 0.6262(6) 0.0758(5) 0.049(2) Uani 1 d A . .
H6 H 0.6806 0.6516 0.0413 0.059 Uiso 1 calc . . R
C7 C 0.6222(6) 0.5225(5) 0.0760(4) 0.0333(18) Uani 1 d . . .
C8 C 0.5618(5) 0.4852(5) 0.1295(4) 0.0304(17) Uani 1 d A . .
C9 C 0.6651(6) 0.4597(6) 0.0208(4) 0.040(2) Uani 1 d A . .
H9 H 0.6943 0.4930 -0.0179 0.047 Uiso 1 calc . . R
C10 C 0.7116(6) 0.2232(6) -0.0516(5) 0.049(2) Uani 1 d . . .
H10A H 0.7039 0.2049 -0.1102 0.058 Uiso 1 calc . . R
H10B H 0.6505 0.1984 -0.0347 0.058 Uiso 1 calc . . R
C11 C 0.8085(6) 0.1736(6) 0.0017(5) 0.053(2) Uani 1 d . . .
H11A H 0.8002 0.1011 -0.0043 0.064 Uiso 1 calc . . R
H11B H 0.8680 0.1925 -0.0201 0.064 Uiso 1 calc . . R
C12 C 0.7579(5) 0.0926(5) 0.1651(4) 0.0330(18) Uani 1 d . . .
H12 H 0.8153 0.0528 0.1628 0.040 Uiso 1 calc . . R
C13 C 0.6878(5) 0.0575(5) 0.2137(4) 0.0292(17) Uani 1 d . . .
C14 C 0.6151(5) 0.1213(5) 0.2385(4) 0.0265(16) Uani 1 d . . .
C15 C 0.5517(5) 0.0784(5) 0.2881(4) 0.0318(18) Uani 1 d . . .
C16 C 0.5595(6) -0.0205(5) 0.3107(5) 0.042(2) Uani 1 d . . .
H16 H 0.5174 -0.0464 0.3437 0.051 Uiso 1 calc . . R
C17 C 0.6307(6) -0.0834(5) 0.2846(5) 0.046(2) Uani 1 d . . .
H17 H 0.6353 -0.1512 0.2991 0.055 Uiso 1 calc . . R
C18 C 0.6934(6) -0.0440(5) 0.2375(4) 0.0384(19) Uani 1 d . . .
H18 H 0.7413 -0.0858 0.2208 0.046 Uiso 1 calc . . R
C19 C 0.4339(6) 0.1211(5) 0.3771(5) 0.046(2) Uani 1 d . . .
H19A H 0.4050 0.0537 0.3679 0.056 Uiso 1 calc . . R
H19B H 0.3768 0.1674 0.3769 0.056 Uiso 1 calc . . R
C20 C 0.5123(7) 0.1256(6) 0.4611(5) 0.076(3) Uani 1 d . . .
H20A H 0.5524 0.1867 0.4649 0.113 Uiso 1 calc . . GR
H20B H 0.5586 0.0687 0.4669 0.113 Uiso 1 calc . . GR
H20C H 0.4761 0.1244 0.5053 0.113 Uiso 1 calc . . GR
C21 C 0.4285(6) 0.1501(5) 0.0632(5) 0.0386(19) Uani 1 d . . .
C22 C 0.3663(7) 0.0617(6) 0.0246(6) 0.086(4) Uani 1 d . . .
H22A H 0.3511 0.0202 0.0681 0.128 Uiso 1 calc . . GR
H22B H 0.4057 0.0235 -0.0067 0.128 Uiso 1 calc . . GR
H22C H 0.3018 0.0840 -0.0126 0.128 Uiso 1 calc . . GR
C0AA C 0.418(2) 0.600(2) 0.333(2) 0.088(11) Uani 0.35 d A 2 .
H0AA H 0.3591 0.6248 0.3522 0.132 Uiso 0.35 calc A 2 GR
H0AB H 0.4704 0.6522 0.3403 0.132 Uiso 0.35 calc A 2 GR
H0AC H 0.4471 0.5424 0.3658 0.132 Uiso 0.35 calc A 2 GR


_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 O1 2.631(4) . ?
Eu1 O2 2.328(4) . ?
Eu1 O5 2.340(4) . ?
Eu1 O6 2.527(4) . ?
Eu1 O7 2.355(5) . ?
Eu1 O9 2.540(5) . ?
Eu1 O10 2.462(5) . ?
Eu1 O12 2.432(5) . ?
Eu1 O13 2.512(5) . ?
Eu1 N3 2.927(7) . ?
Eu1 N4 2.877(7) . ?
Eu1 C14 3.257(7) . ?
Zn1 O2 2.014(4) . ?
Zn1 O5 2.092(4) . ?
Zn1 O8 1.971(5) . ?
Zn1 N1 2.090(5) . ?
Zn1 N2 2.052(5) . ?
O1 C2 1.458(9) . ?
O1 C3 1.389(7) . ?
O2 C8 1.336(7) . ?
O3 N1 1.407(6) . ?
O3 C10 1.432(8) . ?
O4 N2 1.434(6) . ?
O4 C11 1.428(8) . ?
O5 C14 1.323(7) . ?
O6 C15 1.395(7) . ?
O6 C19 1.454(7) . ?
O7 C21 1.259(8) . ?
O8 C21 1.255(7) . ?
O9 N3 1.260(7) . ?
O10 N3 1.282(8) . ?
O11 N3 1.210(8) . ?
O12 N4 1.266(8) . ?
O13 N4 1.262(7) . ?
O14 N4 1.241(8) . ?
N1 C9 1.272(8) . ?
N2 C12 1.286(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.378(13) . ?
C2 H2AA 0.9700 . ?
C2 H2AB 0.9700 . ?
C2 H2BC 0.9700 . ?
C2 H2BD 0.9700 . ?
C2 C0AA 1.22(3) . ?
C3 C4 1.358(9) . ?
C3 C8 1.423(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(9) . ?
C7 C8 1.411(8) . ?
C7 C9 1.445(9) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.506(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.439(8) . ?
C13 C14 1.410(8) . ?
C13 C18 1.399(8) . ?
C14 C15 1.421(8) . ?
C15 C16 1.361(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.399(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(8) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.500(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.479(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

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 Eu1 N3 85.32(18) . . ?
O1 Eu1 N4 73.12(18) . . ?
O1 Eu1 C14 141.13(16) . . ?
O2 Eu1 O1 63.34(14) . . ?
O2 Eu1 O5 69.02(15) . . ?
O2 Eu1 O6 133.29(14) . . ?
O2 Eu1 O7 83.61(16) . . ?
O2 Eu1 O9 89.81(17) . . ?
O2 Eu1 O10 140.63(17) . . ?
O2 Eu1 O12 131.46(16) . . ?
O2 Eu1 O13 86.41(16) . . ?
O2 Eu1 N3 115.03(19) . . ?
O2 Eu1 N4 109.35(18) . . ?
O2 Eu1 C14 87.51(15) . . ?
O5 Eu1 O1 122.00(15) . . ?
O5 Eu1 O6 64.52(14) . . ?
O5 Eu1 O7 74.14(16) . . ?
O5 Eu1 O9 141.34(16) . . ?
O5 Eu1 O10 137.33(16) . . ?
O5 Eu1 O12 113.27(17) . . ?
O5 Eu1 O13 74.59(16) . . ?
O5 Eu1 N3 146.48(17) . . ?
O5 Eu1 N4 94.35(18) . . ?
O5 Eu1 C14 19.89(14) . . ?
O6 Eu1 O1 151.93(16) . . ?
O6 Eu1 O9 124.42(17) . . ?
O6 Eu1 N3 101.33(18) . . ?
O6 Eu1 N4 79.28(18) . . ?
O6 Eu1 C14 45.79(14) . . ?
O7 Eu1 O1 128.14(17) . . ?
O7 Eu1 O6 79.61(16) . . ?
O7 Eu1 O9 71.56(17) . . ?
O7 Eu1 O10 79.78(17) . . ?
O7 Eu1 O12 144.90(16) . . ?
O7 Eu1 O13 148.71(16) . . ?
O7 Eu1 N3 73.40(17) . . ?
O7 Eu1 N4 158.73(19) . . ?
O7 Eu1 C14 67.79(17) . . ?
O9 Eu1 O1 69.71(18) . . ?
O9 Eu1 N3 25.40(16) . . ?
O9 Eu1 N4 123.66(19) . . ?
O9 Eu1 C14 139.30(17) . . ?
O10 Eu1 O1 100.67(16) . . ?
O10 Eu1 O6 78.09(16) . . ?
O10 Eu1 O9 51.09(17) . . ?
O10 Eu1 O13 124.28(16) . . ?
O10 Eu1 N3 25.71(16) . . ?
O10 Eu1 N4 98.33(19) . . ?
O10 Eu1 C14 117.87(17) . . ?
O12 Eu1 O1 78.79(16) . . ?
O12 Eu1 O6 74.10(15) . . ?
O12 Eu1 O9 105.02(18) . . ?
O12 Eu1 O10 72.44(18) . . ?
O12 Eu1 O13 51.84(15) . . ?
O12 Eu1 N3 89.28(19) . . ?
O12 Eu1 N4 25.89(16) . . ?
O12 Eu1 C14 106.96(17) . . ?
O13 Eu1 O1 71.41(17) . . ?
O13 Eu1 O6 86.00(16) . . ?
O13 Eu1 O9 138.10(17) . . ?
O13 Eu1 N3 137.15(17) . . ?
O13 Eu1 N4 25.95(16) . . ?
O13 Eu1 C14 82.24(16) . . ?
N3 Eu1 C14 132.23(18) . . ?
N4 Eu1 N3 113.5(2) . . ?
N4 Eu1 C14 95.28(18) . . ?
O2 Zn1 Eu1 42.80(12) . . ?
O2 Zn1 O5 80.18(17) . . ?
O2 Zn1 N1 87.8(2) . . ?
O2 Zn1 N2 147.4(2) . . ?
O5 Zn1 Eu1 43.52(12) . . ?
O8 Zn1 Eu1 88.34(13) . . ?
O8 Zn1 O2 109.7(2) . . ?
O8 Zn1 O5 93.98(18) . . ?
O8 Zn1 N1 111.9(2) . . ?
O8 Zn1 N2 99.3(2) . . ?
N1 Zn1 Eu1 130.49(16) . . ?
N1 Zn1 O5 153.9(2) . . ?
N2 Zn1 Eu1 126.87(15) . . ?
N2 Zn1 O5 83.39(19) . . ?
N2 Zn1 N1 95.1(2) . . ?
C2 O1 Eu1 126.5(5) . . ?
C3 O1 Eu1 116.4(4) . . ?
C3 O1 C2 116.8(6) . . ?
Zn1 O2 Eu1 101.20(17) . . ?
C8 O2 Eu1 127.3(4) . . ?
C8 O2 Zn1 128.9(4) . . ?
N1 O3 C10 111.3(5) . . ?
C11 O4 N2 111.2(5) . . ?
Zn1 O5 Eu1 98.49(17) . . ?
C14 O5 Eu1 123.1(4) . . ?
C14 O5 Zn1 119.6(4) . . ?
C15 O6 Eu1 116.8(4) . . ?
C15 O6 C19 118.1(5) . . ?
C19 O6 Eu1 125.1(4) . . ?
C21 O7 Eu1 140.8(5) . . ?
C21 O8 Zn1 122.0(5) . . ?
N3 O9 Eu1 94.8(5) . . ?
N3 O10 Eu1 97.8(4) . . ?
N4 O12 Eu1 97.1(4) . . ?
N4 O13 Eu1 93.4(5) . . ?
O3 N1 Zn1 123.9(4) . . ?
C9 N1 Zn1 125.6(5) . . ?
C9 N1 O3 110.4(5) . . ?
O4 N2 Zn1 121.4(4) . . ?
C12 N2 Zn1 127.2(4) . . ?
C12 N2 O4 111.2(5) . . ?
O9 N3 Eu1 59.8(4) . . ?
O9 N3 O10 116.2(7) . . ?
O10 N3 Eu1 56.4(4) . . ?
O11 N3 Eu1 176.2(6) . . ?
O11 N3 O9 123.5(8) . . ?
O11 N3 O10 120.3(8) . . ?
O12 N4 Eu1 57.0(4) . . ?
O13 N4 Eu1 60.6(4) . . ?
O13 N4 O12 117.6(7) . . ?
O14 N4 Eu1 178.1(6) . . ?
O14 N4 O12 121.5(7) . . ?
O14 N4 O13 120.9(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 H2AA 107.2 . . ?
O1 C2 H2AB 107.2 . . ?
O1 C2 H2BC 107.8 . . ?
O1 C2 H2BD 107.8 . . ?
C1 C2 O1 120.4(9) . . ?
C1 C2 H2AA 107.2 . . ?
C1 C2 H2AB 107.2 . . ?
C1 C2 H2BC 125.1 . . ?
H2AA C2 H2AB 106.9 . . ?
H2AA C2 H2BC 79.7 . . ?
H2AA C2 H2BD 139.9 . . ?
H2AB C2 H2BD 80.5 . . ?
H2BC C2 H2BD 107.1 . . ?
C0AA C2 O1 118.0(18) . . ?
C0AA C2 C1 72.2(16) . . ?
C0AA C2 H2AB 127.4 . . ?
C0AA C2 H2BC 107.8 . . ?
C0AA C2 H2BD 107.8 . . ?
O1 C3 C8 113.7(6) . . ?
C4 C3 O1 126.6(7) . . ?
C4 C3 C8 119.8(7) . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(7) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(7) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.4(7) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 118.0(7) . . ?
C6 C7 C9 118.3(6) . . ?
C8 C7 C9 123.6(6) . . ?
O2 C8 C3 118.4(6) . . ?
O2 C8 C7 123.1(6) . . ?
C7 C8 C3 118.6(6) . . ?
N1 C9 C7 127.4(7) . . ?
N1 C9 H9 116.3 . . ?
C7 C9 H9 116.3 . . ?
O3 C10 H10A 109.1 . . ?
O3 C10 H10B 109.1 . . ?
O3 C10 C11 112.3(7) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
O4 C11 C10 115.2(6) . . ?
O4 C11 H11A 108.5 . . ?
O4 C11 H11B 108.5 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N2 C12 H12 118.4 . . ?
N2 C12 C13 123.1(6) . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 122.6(6) . . ?
C18 C13 C12 118.0(6) . . ?
C18 C13 C14 119.4(6) . . ?
O5 C14 C13 124.0(6) . . ?
O5 C14 C15 118.6(6) . . ?
C13 C14 Eu1 157.7(5) . . ?
C13 C14 C15 117.4(6) . . ?
C15 C14 Eu1 83.0(4) . . ?
O6 C15 C14 113.0(6) . . ?
C16 C15 O6 125.2(6) . . ?
C16 C15 C14 121.8(6) . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 H18 119.1 . . ?
C17 C18 C13 121.9(6) . . ?
C17 C18 H18 119.1 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 C20 110.8(7) . . ?
H19A C19 H19B 108.1 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 C22 117.7(7) . . ?
O8 C21 O7 124.6(7) . . ?
O8 C21 C22 117.7(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C0AA H0AA 109.5 . . ?
C2 C0AA H0AB 109.5 . . ?
C2 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 Zn1 O2 C8 162.4(6) . . . . ?
Eu1 Zn1 O5 C14 136.0(5) . . . . ?
Eu1 Zn1 O8 C21 -4.1(6) . . . . ?
Eu1 Zn1 N1 O3 -166.2(4) . . . . ?
Eu1 Zn1 N1 C9 16.7(8) . . . . ?
Eu1 Zn1 N2 O4 -149.0(4) . . . . ?
Eu1 Zn1 N2 C12 36.6(7) . . . . ?
Eu1 O1 C2 C1 0.4(17) . . . . ?
Eu1 O1 C2 C0AA 85(2) . . . . ?
Eu1 O1 C3 C4 -170.6(6) . . . . ?
Eu1 O1 C3 C8 8.2(8) . . . . ?
Eu1 O2 C8 C3 -6.6(9) . . . . ?
Eu1 O2 C8 C7 174.1(5) . . . . ?
Eu1 O5 C14 C13 163.6(5) . . . . ?
Eu1 O5 C14 C15 -17.7(8) . . . . ?
Eu1 O6 C15 C14 13.7(7) . . . . ?
Eu1 O6 C15 C16 -166.0(6) . . . . ?
Eu1 O6 C19 C20 -105.5(6) . . . . ?
Eu1 O7 C21 O8 -19.6(14) . . . . ?
Eu1 O7 C21 C22 160.0(6) . . . . ?
Eu1 O9 N3 O10 2.7(7) . . . . ?
Eu1 O9 N3 O11 -177.9(7) . . . . ?
Eu1 O10 N3 O9 -2.8(7) . . . . ?
Eu1 O10 N3 O11 177.8(6) . . . . ?
Eu1 O12 N4 O13 -1.3(7) . . . . ?
Eu1 O12 N4 O14 178.8(7) . . . . ?
Eu1 O13 N4 O12 1.2(7) . . . . ?
Eu1 O13 N4 O14 -178.8(8) . . . . ?
Eu1 C14 C15 O6 -9.5(5) . . . . ?
Eu1 C14 C15 C16 170.2(7) . . . . ?
Zn1 O2 C8 C3 -164.8(5) . . . . ?
Zn1 O2 C8 C7 16.0(10) . . . . ?
Zn1 O5 C14 Eu1 -124.9(6) . . . . ?
Zn1 O5 C14 C13 38.7(8) . . . . ?
Zn1 O5 C14 C15 -142.7(5) . . . . ?
Zn1 O8 C21 O7 12.6(11) . . . . ?
Zn1 O8 C21 C22 -167.0(6) . . . . ?
Zn1 N1 C9 C7 -2.9(11) . . . . ?
Zn1 N2 C12 C13 -11.4(10) . . . . ?
O1 Eu1 Zn1 O2 -8.5(2) . . . . ?
O1 Eu1 Zn1 O5 132.1(2) . . . . ?
O1 Eu1 Zn1 O8 -130.37(19) . . . . ?
O1 Eu1 Zn1 N1 -12.6(3) . . . . ?
O1 Eu1 Zn1 N2 129.3(2) . . . . ?
O1 Eu1 O2 Zn1 170.6(3) . . . . ?
O1 Eu1 O2 C8 7.8(5) . . . . ?
O1 Eu1 O5 Zn1 -59.8(2) . . . . ?
O1 Eu1 O5 C14 166.3(4) . . . . ?
O1 Eu1 O6 C15 -126.6(5) . . . . ?
O1 Eu1 O6 C19 51.1(7) . . . . ?
O1 Eu1 O7 C21 91.0(8) . . . . ?
O1 Eu1 O9 N3 -125.2(5) . . . . ?
O1 Eu1 O10 N3 54.3(4) . . . . ?
O1 Eu1 O12 N4 -74.4(4) . . . . ?
O1 Eu1 O13 N4 89.5(4) . . . . ?
O1 Eu1 N3 O9 50.3(4) . . . . ?
O1 Eu1 N3 O10 -126.8(4) . . . . ?
O1 Eu1 N4 O12 99.2(4) . . . . ?
O1 Eu1 N4 O13 -82.1(4) . . . . ?
O1 Eu1 C14 O5 -18.7(6) . . . . ?
O1 Eu1 C14 C13 -56.7(13) . . . . ?
O1 Eu1 C14 C15 145.7(4) . . . . ?
O1 C3 C4 C5 -178.3(8) . . . . ?
O1 C3 C8 O2 -2.1(9) . . . . ?
O1 C3 C8 C7 177.1(6) . . . . ?
O2 Eu1 Zn1 O5 140.6(3) . . . . ?
O2 Eu1 Zn1 O8 -121.9(2) . . . . ?
O2 Eu1 Zn1 N1 -4.1(3) . . . . ?
O2 Eu1 Zn1 N2 137.8(3) . . . . ?
O2 Eu1 O1 C2 165.1(7) . . . . ?
O2 Eu1 O1 C3 -8.1(5) . . . . ?
O2 Eu1 O5 Zn1 -23.55(16) . . . . ?
O2 Eu1 O5 C14 -157.4(5) . . . . ?
O2 Eu1 O6 C15 -9.4(5) . . . . ?
O2 Eu1 O6 C19 168.3(5) . . . . ?
O2 Eu1 O7 C21 42.4(8) . . . . ?
O2 Eu1 O9 N3 173.3(4) . . . . ?
O2 Eu1 O10 N3 -6.3(6) . . . . ?
O2 Eu1 O12 N4 -36.1(5) . . . . ?
O2 Eu1 O13 N4 152.5(4) . . . . ?
O2 Eu1 N3 O9 -7.4(5) . . . . ?
O2 Eu1 N3 O10 175.6(4) . . . . ?
O2 Eu1 N4 O12 152.1(4) . . . . ?
O2 Eu1 N4 O13 -29.2(5) . . . . ?
O2 Eu1 C14 O5 21.0(5) . . . . ?
O2 Eu1 C14 C13 -17.0(13) . . . . ?
O2 Eu1 C14 C15 -174.6(4) . . . . ?
O2 Zn1 O5 Eu1 25.96(17) . . . . ?
O2 Zn1 O5 C14 162.0(5) . . . . ?
O2 Zn1 O8 C21 -41.9(6) . . . . ?
O2 Zn1 N1 O3 -169.0(5) . . . . ?
O2 Zn1 N1 C9 13.9(6) . . . . ?
O2 Zn1 N2 O4 -91.0(5) . . . . ?
O2 Zn1 N2 C12 94.6(7) . . . . ?
O3 N1 C9 C7 179.6(7) . . . . ?
O3 C10 C11 O4 56.1(8) . . . . ?
O4 N2 C12 C13 173.6(6) . . . . ?
O5 Eu1 Zn1 O2 -140.6(3) . . . . ?
O5 Eu1 Zn1 O8 97.5(2) . . . . ?
O5 Eu1 Zn1 N1 -144.7(3) . . . . ?
O5 Eu1 Zn1 N2 -2.8(3) . . . . ?
O5 Eu1 O1 C2 -156.8(7) . . . . ?
O5 Eu1 O1 C3 30.1(5) . . . . ?
O5 Eu1 O2 Zn1 24.74(17) . . . . ?
O5 Eu1 O2 C8 -138.1(6) . . . . ?
O5 Eu1 O6 C15 -15.9(4) . . . . ?
O5 Eu1 O6 C19 161.8(6) . . . . ?
O5 Eu1 O7 C21 -27.5(8) . . . . ?
O5 Eu1 O9 N3 118.6(4) . . . . ?
O5 Eu1 O10 N3 -125.6(4) . . . . ?
O5 Eu1 O12 N4 45.8(5) . . . . ?
O5 Eu1 O13 N4 -138.3(4) . . . . ?
O5 Eu1 N3 O9 -96.7(5) . . . . ?
O5 Eu1 N3 O10 86.2(5) . . . . ?
O5 Eu1 N4 O12 -138.6(4) . . . . ?
O5 Eu1 N4 O13 40.1(4) . . . . ?
O5 Eu1 C14 C13 -38.0(11) . . . . ?
O5 Eu1 C14 C15 164.4(7) . . . . ?
O5 Zn1 O2 Eu1 -26.33(18) . . . . ?
O5 Zn1 O2 C8 136.1(6) . . . . ?
O5 Zn1 O8 C21 39.1(6) . . . . ?
O5 Zn1 N1 O3 128.9(5) . . . . ?
O5 Zn1 N1 C9 -48.2(9) . . . . ?
O5 Zn1 N2 O4 -151.0(5) . . . . ?
O5 Zn1 N2 C12 34.6(6) . . . . ?
O5 C14 C15 O6 1.1(9) . . . . ?
O5 C14 C15 C16 -179.2(7) . . . . ?
O6 Eu1 Zn1 O2 -166.5(2) . . . . ?
O6 Eu1 Zn1 O5 -25.9(2) . . . . ?
O6 Eu1 Zn1 O8 71.67(18) . . . . ?
O6 Eu1 Zn1 N1 -170.5(3) . . . . ?
O6 Eu1 Zn1 N2 -28.7(2) . . . . ?
O6 Eu1 O1 C2 -61.4(8) . . . . ?
O6 Eu1 O1 C3 125.4(5) . . . . ?
O6 Eu1 O2 Zn1 18.5(3) . . . . ?
O6 Eu1 O2 C8 -144.3(5) . . . . ?
O6 Eu1 O5 Zn1 151.4(2) . . . . ?
O6 Eu1 O5 C14 17.6(4) . . . . ?
O6 Eu1 O7 C21 -93.8(8) . . . . ?
O6 Eu1 O9 N3 27.3(5) . . . . ?
O6 Eu1 O10 N3 -154.3(5) . . . . ?
O6 Eu1 O12 N4 98.3(5) . . . . ?
O6 Eu1 O13 N4 -73.6(4) . . . . ?
O6 Eu1 N3 O9 -157.3(4) . . . . ?
O6 Eu1 N3 O10 25.7(4) . . . . ?
O6 Eu1 N4 O12 -75.6(4) . . . . ?
O6 Eu1 N4 O13 103.1(4) . . . . ?
O6 Eu1 C14 O5 -157.7(6) . . . . ?
O6 Eu1 C14 C13 164.3(14) . . . . ?
O6 Eu1 C14 C15 6.7(4) . . . . ?
O6 C15 C16 C17 179.1(7) . . . . ?
O7 Eu1 Zn1 O2 120.0(2) . . . . ?
O7 Eu1 Zn1 O5 -99.4(2) . . . . ?
O7 Eu1 Zn1 O8 -1.9(2) . . . . ?
O7 Eu1 Zn1 N1 115.9(3) . . . . ?
O7 Eu1 Zn1 N2 -102.2(2) . . . . ?
O7 Eu1 O1 C2 108.6(7) . . . . ?
O7 Eu1 O1 C3 -64.6(5) . . . . ?
O7 Eu1 O2 Zn1 -50.7(2) . . . . ?
O7 Eu1 O2 C8 146.5(5) . . . . ?
O7 Eu1 O5 Zn1 65.59(18) . . . . ?
O7 Eu1 O5 C14 -68.3(5) . . . . ?
O7 Eu1 O6 C15 61.4(4) . . . . ?
O7 Eu1 O6 C19 -120.9(5) . . . . ?
O7 Eu1 O9 N3 90.0(4) . . . . ?
O7 Eu1 O10 N3 -72.9(4) . . . . ?
O7 Eu1 O12 N4 141.3(4) . . . . ?
O7 Eu1 O13 N4 -136.0(4) . . . . ?
O7 Eu1 N3 O9 -81.8(4) . . . . ?
O7 Eu1 N3 O10 101.1(4) . . . . ?
O7 Eu1 N4 O12 -82.7(7) . . . . ?
O7 Eu1 N4 O13 96.0(6) . . . . ?
O7 Eu1 C14 O5 105.1(5) . . . . ?
O7 Eu1 C14 C13 67.1(13) . . . . ?
O7 Eu1 C14 C15 -90.5(4) . . . . ?
O8 Zn1 O2 Eu1 64.4(2) . . . . ?
O8 Zn1 O2 C8 -133.2(5) . . . . ?
O8 Zn1 O5 Eu1 -83.37(19) . . . . ?
O8 Zn1 O5 C14 52.7(5) . . . . ?
O8 Zn1 N1 O3 -58.6(6) . . . . ?
O8 Zn1 N1 C9 124.3(6) . . . . ?
O8 Zn1 N2 O4 116.1(5) . . . . ?
O8 Zn1 N2 C12 -58.4(6) . . . . ?
O9 Eu1 Zn1 O2 62.9(2) . . . . ?
O9 Eu1 Zn1 O5 -156.5(2) . . . . ?
O9 Eu1 Zn1 O8 -58.91(19) . . . . ?
O9 Eu1 Zn1 N1 58.9(3) . . . . ?
O9 Eu1 Zn1 N2 -159.3(2) . . . . ?
O9 Eu1 O1 C2 64.6(7) . . . . ?
O9 Eu1 O1 C3 -108.6(5) . . . . ?
O9 Eu1 O2 Zn1 -122.1(2) . . . . ?
O9 Eu1 O2 C8 75.0(5) . . . . ?
O9 Eu1 O5 Zn1 37.4(3) . . . . ?
O9 Eu1 O5 C14 -96.4(5) . . . . ?
O9 Eu1 O6 C15 120.4(4) . . . . ?
O9 Eu1 O6 C19 -61.9(6) . . . . ?
O9 Eu1 O7 C21 134.4(8) . . . . ?
O9 Eu1 O10 N3 1.6(4) . . . . ?
O9 Eu1 O12 N4 -139.6(4) . . . . ?
O9 Eu1 O13 N4 66.8(5) . . . . ?
O9 Eu1 N3 O10 -177.1(7) . . . . ?
O9 Eu1 N4 O12 48.8(5) . . . . ?
O9 Eu1 N4 O13 -132.5(4) . . . . ?
O9 Eu1 C14 O5 107.8(5) . . . . ?
O9 Eu1 C14 C13 69.8(13) . . . . ?
O9 Eu1 C14 C15 -87.8(5) . . . . ?
O10 Eu1 Zn1 O2 111.9(3) . . . . ?
O10 Eu1 Zn1 O5 -107.5(3) . . . . ?
O10 Eu1 Zn1 O8 -9.9(2) . . . . ?
O10 Eu1 Zn1 N1 107.9(3) . . . . ?
O10 Eu1 Zn1 N2 -110.3(3) . . . . ?
O10 Eu1 O1 C2 23.3(7) . . . . ?
O10 Eu1 O1 C3 -149.9(5) . . . . ?
O10 Eu1 O2 Zn1 -116.0(2) . . . . ?
O10 Eu1 O2 C8 81.2(6) . . . . ?
O10 Eu1 O5 Zn1 120.1(2) . . . . ?
O10 Eu1 O5 C14 -13.8(6) . . . . ?
O10 Eu1 O6 C15 143.0(5) . . . . ?
O10 Eu1 O6 C19 -39.3(5) . . . . ?
O10 Eu1 O7 C21 -173.4(8) . . . . ?
O10 Eu1 O9 N3 -1.6(4) . . . . ?
O10 Eu1 O12 N4 -179.5(5) . . . . ?
O10 Eu1 O13 N4 -0.9(5) . . . . ?
O10 Eu1 N3 O9 177.1(7) . . . . ?
O10 Eu1 N4 O12 0.5(5) . . . . ?
O10 Eu1 N4 O13 179.2(4) . . . . ?
O10 Eu1 C14 O5 169.5(4) . . . . ?
O10 Eu1 C14 C13 131.5(12) . . . . ?
O10 Eu1 C14 C15 -26.1(5) . . . . ?
O12 Eu1 Zn1 O2 -91.7(3) . . . . ?
O12 Eu1 Zn1 O5 48.9(3) . . . . ?
O12 Eu1 Zn1 O8 146.4(2) . . . . ?
O12 Eu1 Zn1 N1 -95.8(3) . . . . ?
O12 Eu1 Zn1 N2 46.1(3) . . . . ?
O12 Eu1 O1 C2 -46.2(7) . . . . ?
O12 Eu1 O1 C3 140.6(5) . . . . ?
O12 Eu1 O2 Zn1 127.8(2) . . . . ?
O12 Eu1 O2 C8 -35.0(6) . . . . ?
O12 Eu1 O5 Zn1 -150.92(16) . . . . ?
O12 Eu1 O5 C14 75.2(5) . . . . ?
O12 Eu1 O6 C15 -142.1(5) . . . . ?
O12 Eu1 O6 C19 35.6(5) . . . . ?
O12 Eu1 O7 C21 -135.6(7) . . . . ?
O12 Eu1 O9 N3 -53.5(5) . . . . ?
O12 Eu1 O10 N3 128.8(5) . . . . ?
O12 Eu1 O13 N4 -0.7(4) . . . . ?
O12 Eu1 N3 O9 129.1(4) . . . . ?
O12 Eu1 N3 O10 -48.0(4) . . . . ?
O12 Eu1 N4 O13 178.7(7) . . . . ?
O12 Eu1 C14 O5 -111.8(5) . . . . ?
O12 Eu1 C14 C13 -149.8(12) . . . . ?
O12 Eu1 C14 C15 52.6(4) . . . . ?
O13 Eu1 Zn1 O2 -80.1(2) . . . . ?
O13 Eu1 Zn1 O5 60.5(2) . . . . ?
O13 Eu1 Zn1 O8 158.03(18) . . . . ?
O13 Eu1 Zn1 N1 -84.2(3) . . . . ?
O13 Eu1 Zn1 N2 57.7(2) . . . . ?
O13 Eu1 O1 C2 -99.5(7) . . . . ?
O13 Eu1 O1 C3 87.3(5) . . . . ?
O13 Eu1 O2 Zn1 99.6(2) . . . . ?
O13 Eu1 O2 C8 -63.2(5) . . . . ?
O13 Eu1 O5 Zn1 -115.62(19) . . . . ?
O13 Eu1 O5 C14 110.5(5) . . . . ?
O13 Eu1 O6 C15 -90.7(5) . . . . ?
O13 Eu1 O6 C19 87.0(5) . . . . ?
O13 Eu1 O7 C21 -29.8(10) . . . . ?
O13 Eu1 O9 N3 -102.2(5) . . . . ?
O13 Eu1 O10 N3 129.0(4) . . . . ?
O13 Eu1 O12 N4 0.7(4) . . . . ?
O13 Eu1 N3 O9 106.3(5) . . . . ?
O13 Eu1 N3 O10 -70.7(5) . . . . ?
O13 Eu1 N4 O12 -178.7(7) . . . . ?
O13 Eu1 C14 O5 -65.7(5) . . . . ?
O13 Eu1 C14 C13 -103.7(13) . . . . ?
O13 Eu1 C14 C15 98.7(4) . . . . ?
N1 Zn1 O2 Eu1 176.9(2) . . . . ?
N1 Zn1 O2 C8 -20.7(6) . . . . ?
N1 Zn1 O5 Eu1 89.6(5) . . . . ?
N1 Zn1 O5 C14 -134.3(5) . . . . ?
N1 Zn1 O8 C21 -137.6(6) . . . . ?
N1 Zn1 N2 O4 2.8(5) . . . . ?
N1 Zn1 N2 C12 -171.6(6) . . . . ?
N1 O3 C10 C11 -92.8(7) . . . . ?
N2 Zn1 O2 Eu1 -87.1(4) . . . . ?
N2 Zn1 O2 C8 75.3(7) . . . . ?
N2 Zn1 O5 Eu1 177.7(2) . . . . ?
N2 Zn1 O5 C14 -46.2(5) . . . . ?
N2 Zn1 O8 C21 123.0(6) . . . . ?
N2 Zn1 N1 O3 43.6(5) . . . . ?
N2 Zn1 N1 C9 -133.5(6) . . . . ?
N2 O4 C11 C10 55.1(8) . . . . ?
N2 C12 C13 C14 -16.1(11) . . . . ?
N2 C12 C13 C18 164.4(7) . . . . ?
N3 Eu1 Zn1 O2 82.3(3) . . . . ?
N3 Eu1 Zn1 O5 -137.1(2) . . . . ?
N3 Eu1 Zn1 O8 -39.5(2) . . . . ?
N3 Eu1 Zn1 N1 78.3(3) . . . . ?
N3 Eu1 Zn1 N2 -139.9(3) . . . . ?
N3 Eu1 O1 C2 44.0(7) . . . . ?
N3 Eu1 O1 C3 -129.2(5) . . . . ?
N3 Eu1 O2 Zn1 -119.0(2) . . . . ?
N3 Eu1 O2 C8 78.2(5) . . . . ?
N3 Eu1 O5 Zn1 80.4(3) . . . . ?
N3 Eu1 O5 C14 -53.5(6) . . . . ?
N3 Eu1 O6 C15 132.0(5) . . . . ?
N3 Eu1 O6 C19 -50.3(5) . . . . ?
N3 Eu1 O7 C21 161.0(8) . . . . ?
N3 Eu1 O12 N4 -159.7(5) . . . . ?
N3 Eu1 O13 N4 28.8(6) . . . . ?
N3 Eu1 N4 O12 22.2(5) . . . . ?
N3 Eu1 N4 O13 -159.1(4) . . . . ?
N3 Eu1 C14 O5 143.2(5) . . . . ?
N3 Eu1 C14 C13 105.2(13) . . . . ?
N3 Eu1 C14 C15 -52.4(5) . . . . ?
N4 Eu1 Zn1 O2 -84.1(3) . . . . ?
N4 Eu1 Zn1 O5 56.5(2) . . . . ?
N4 Eu1 Zn1 O8 154.1(2) . . . . ?
N4 Eu1 Zn1 N1 -88.1(3) . . . . ?
N4 Eu1 Zn1 N2 53.7(3) . . . . ?
N4 Eu1 O1 C2 -72.3(7) . . . . ?
N4 Eu1 O1 C3 114.6(5) . . . . ?
N4 Eu1 O2 Zn1 112.0(2) . . . . ?
N4 Eu1 O2 C8 -50.8(6) . . . . ?
N4 Eu1 O5 Zn1 -132.62(19) . . . . ?
N4 Eu1 O5 C14 93.5(5) . . . . ?
N4 Eu1 O6 C15 -116.0(5) . . . . ?
N4 Eu1 O6 C19 61.7(5) . . . . ?
N4 Eu1 O7 C21 -86.7(9) . . . . ?
N4 Eu1 O9 N3 -73.3(5) . . . . ?
N4 Eu1 O10 N3 128.6(4) . . . . ?
N4 Eu1 N3 O9 119.6(4) . . . . ?
N4 Eu1 N3 O10 -57.4(5) . . . . ?
N4 Eu1 C14 O5 -88.2(5) . . . . ?
N4 Eu1 C14 C13 -126.2(13) . . . . ?
N4 Eu1 C14 C15 76.2(4) . . . . ?
C2 O1 C3 C4 15.5(11) . . . . ?
C2 O1 C3 C8 -165.6(7) . . . . ?
C3 O1 C2 C1 173.5(12) . . . . ?
C3 O1 C2 C0AA -102(2) . . . . ?
C3 C4 C5 C6 -0.8(13) . . . . ?
C4 C3 C8 O2 176.8(7) . . . . ?
C4 C3 C8 C7 -3.9(11) . . . . ?
C4 C5 C6 C7 -0.3(13) . . . . ?
C5 C6 C7 C8 -0.8(12) . . . . ?
C5 C6 C7 C9 178.4(8) . . . . ?
C6 C7 C8 O2 -177.9(7) . . . . ?
C6 C7 C8 C3 2.9(11) . . . . ?
C6 C7 C9 N1 171.3(8) . . . . ?
C8 C3 C4 C5 2.9(12) . . . . ?
C8 C7 C9 N1 -9.6(12) . . . . ?
C9 C7 C8 O2 2.9(11) . . . . ?
C9 C7 C8 C3 -176.3(7) . . . . ?
C10 O3 N1 Zn1 7.1(8) . . . . ?
C10 O3 N1 C9 -175.4(6) . . . . ?
C11 O4 N2 Zn1 -74.7(6) . . . . ?
C11 O4 N2 C12 100.6(7) . . . . ?
C12 C13 C14 Eu1 26.7(17) . . . . ?
C12 C13 C14 O5 0.1(11) . . . . ?
C12 C13 C14 C15 -178.6(7) . . . . ?
C12 C13 C18 C17 179.2(7) . . . . ?
C13 C14 C15 O6 179.9(6) . . . . ?
C13 C14 C15 C16 -0.4(11) . . . . ?
C14 Eu1 Zn1 O2 -158.4(2) . . . . ?
C14 Eu1 Zn1 O5 -17.8(2) . . . . ?
C14 Eu1 Zn1 O8 79.8(2) . . . . ?
C14 Eu1 Zn1 N1 -162.4(3) . . . . ?
C14 Eu1 Zn1 N2 -20.6(2) . . . . ?
C14 Eu1 O1 C2 -149.4(6) . . . . ?
C14 Eu1 O1 C3 37.5(6) . . . . ?
C14 Eu1 O2 Zn1 17.2(2) . . . . ?
C14 Eu1 O2 C8 -145.6(5) . . . . ?
C14 Eu1 O5 Zn1 133.9(5) . . . . ?
C14 Eu1 O6 C15 -7.6(4) . . . . ?
C14 Eu1 O6 C19 170.1(6) . . . . ?
C14 Eu1 O7 C21 -47.5(8) . . . . ?
C14 Eu1 O9 N3 87.4(5) . . . . ?
C14 Eu1 O10 N3 -130.9(4) . . . . ?
C14 Eu1 O12 N4 65.9(5) . . . . ?
C14 Eu1 O13 N4 -119.5(4) . . . . ?
C14 Eu1 N3 O9 -118.4(4) . . . . ?
C14 Eu1 N3 O10 64.5(5) . . . . ?
C14 Eu1 N4 O12 -118.7(4) . . . . ?
C14 Eu1 N4 O13 60.0(4) . . . . ?
C14 C13 C18 C17 -0.3(11) . . . . ?
C14 C15 C16 C17 -0.6(12) . . . . ?
C15 O6 C19 C20 72.1(8) . . . . ?
C15 C16 C17 C18 1.2(12) . . . . ?
C16 C17 C18 C13 -0.8(12) . . . . ?
C18 C13 C14 Eu1 -153.9(10) . . . . ?
C18 C13 C14 O5 179.5(6) . . . . ?
C18 C13 C14 C15 0.9(10) . . . . ?
C19 O6 C15 C14 -164.2(6) . . . . ?
C19 O6 C15 C16 16.1(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_d955
_database_code_depnum_ccdc_archive 'CCDC 1524254'
_audit_update_record             
;
2016-12-23 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 Dy N4 O14 Zn'
_chemical_formula_sum            'C22 H25 Dy N4 O14 Zn'
_chemical_formula_weight         797.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0950(5)
_cell_length_b                   13.2699(4)
_cell_length_c                   16.3621(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.270(4)
_cell_angle_gamma                90
_cell_volume                     2755.52(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3184
_cell_measurement_temperature    298.84(10)
_cell_measurement_theta_max      27.5140
_cell_measurement_theta_min      3.5460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10368
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.465
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.84(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -55.10   1.0500    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  178.0000   60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   58.15   1.0500    2.5000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -99.0000  -60.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   88.85   1.0500    2.5000
omega____ theta____ kappa____ phi______ frames
    -       22.7867  -19.0000  -30.0000 117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0253774000
_diffrn_orient_matrix_UB_12      0.0334212000
_diffrn_orient_matrix_UB_13      -0.0224621000
_diffrn_orient_matrix_UB_21      0.0459291000
_diffrn_orient_matrix_UB_22      -0.0010149000
_diffrn_orient_matrix_UB_23      0.0337593000
_diffrn_orient_matrix_UB_31      0.0192277000
_diffrn_orient_matrix_UB_32      -0.0417107000
_diffrn_orient_matrix_UB_33      -0.0188902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4317
_reflns_number_total             5413
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0642
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H19A(0.5) H19B(0.5) H19C(0.5) H19D(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3AA(H3AA,H3AB), C10(H10A,H10B), C11(H11A,H11B), C19(H19A,H19B), C19(H19C,H19D)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C16(H16), C17(H17), C18(H18)
3.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C21(H21A,H21B,H21C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.45848(2) 0.19097(2) 0.22882(2) 0.02770(7) Uani 1 1 d . . . . .
Zn1 Zn 0.61555(4) 0.23399(4) 0.10080(3) 0.02931(13) Uani 1 1 d . . . . .
O1 O 0.4816(2) 0.3531(2) 0.30855(19) 0.0339(8) Uani 1 1 d . . . . .
O2 O 0.6042(2) 0.28329(19) 0.21887(19) 0.0277(7) Uani 1 1 d . . . . .
O3 O 0.8339(2) 0.3043(2) 0.0894(2) 0.0407(8) Uani 1 1 d . . . . .
O4 O 0.7171(3) 0.1687(2) -0.0426(2) 0.0459(9) Uani 1 1 d . . . . .
O5 O 0.5412(2) 0.11555(19) 0.13716(19) 0.0308(7) Uani 1 1 d . . . . .
O6 O 0.4550(3) -0.0053(2) 0.2272(2) 0.0423(9) Uani 1 1 d . . . . .
O7 O 0.3979(2) 0.3029(2) 0.1197(2) 0.0427(9) Uani 1 1 d . . . . .
O8 O 0.5090(2) 0.3302(2) 0.0390(2) 0.0392(8) Uani 1 1 d . . . . .
N1 N 0.7462(3) 0.3258(3) 0.1244(2) 0.0314(9) Uani 1 1 d . . . . .
N2 N 0.6668(3) 0.1364(3) 0.0198(2) 0.0334(9) Uani 1 1 d . . . . .
N3 N 0.5508(3) 0.1192(3) 0.3955(3) 0.0452(11) Uani 1 1 d . . . . .
N4 N 0.2323(4) 0.1708(3) 0.1817(3) 0.0521(12) Uani 1 1 d . . . . .
C0AA C 0.5094(5) 0.3737(4) 0.4608(4) 0.074(2) Uani 1 1 d . . . . .
H0AA H 0.5646 0.4220 0.4636 0.112 Uiso 1 1 calc GR . . . .
H0AB H 0.5390 0.3072 0.4691 0.112 Uiso 1 1 calc GR . . . .
H0AC H 0.4733 0.3880 0.5039 0.112 Uiso 1 1 calc GR . . . .
O13 O 0.6051(2) 0.1275(2) 0.3425(2) 0.0469(9) Uani 1 1 d . . . . .
C3AA C 0.4335(4) 0.3795(3) 0.3767(3) 0.0438(13) Uani 1 1 d . . . . .
H3AA H 0.3750 0.3343 0.3757 0.053 Uiso 1 1 calc R . . . .
H3AB H 0.4057 0.4475 0.3678 0.053 Uiso 1 1 calc R . . . .
O14 O 0.5864(3) 0.0861(4) 0.4664(3) 0.0915(15) Uani 1 1 d . . . . .
C3 C 0.5511(3) 0.4224(3) 0.2875(3) 0.0304(11) Uani 1 1 d . . . . .
O10 O 0.2878(3) 0.1252(3) 0.1405(2) 0.0571(10) Uani 1 1 d . . . . .
C4 C 0.5581(4) 0.5223(3) 0.3105(3) 0.0395(12) Uani 1 1 d . . . . .
H4 H 0.5149 0.5480 0.3429 0.047 Uiso 1 1 calc R . . . .
O12 O 0.4550(2) 0.1466(2) 0.3707(2) 0.0400(8) Uani 1 1 d . . . . .
C5 C 0.6296(4) 0.5849(3) 0.2852(3) 0.0399(12) Uani 1 1 d . . . . .
H5 H 0.6339 0.6527 0.3001 0.048 Uiso 1 1 calc R . . . .
O9 O 0.2829(2) 0.2210(3) 0.2446(2) 0.0474(9) Uani 1 1 d . . . . .
C6 C 0.6937(3) 0.5467(3) 0.2383(3) 0.0336(11) Uani 1 1 d . . . . .
H6 H 0.7425 0.5885 0.2225 0.040 Uiso 1 1 calc R . . . .
C7 C 0.6870(3) 0.4454(3) 0.2136(3) 0.0265(10) Uani 1 1 d . . . . .
C8 C 0.6149(3) 0.3813(3) 0.2389(3) 0.0224(9) Uani 1 1 d . . . . .
C9 C 0.7575(3) 0.4093(3) 0.1654(3) 0.0309(11) Uani 1 1 d . . . . .
H9 H 0.8153 0.4492 0.1638 0.037 Uiso 1 1 calc R . . . .
C10 C 0.8100(4) 0.3269(3) 0.0016(3) 0.0470(14) Uani 1 1 d . . . . .
H10A H 0.8701 0.3083 -0.0199 0.056 Uiso 1 1 calc R . . . .
H10B H 0.8006 0.3991 -0.0054 0.056 Uiso 1 1 calc R . . . .
C11 C 0.7143(4) 0.2759(3) -0.0513(3) 0.0479(14) Uani 1 1 d . . . . .
H11A H 0.6524 0.3015 -0.0356 0.057 Uiso 1 1 calc R . . . .
H11B H 0.7078 0.2930 -0.1100 0.057 Uiso 1 1 calc R . . . .
C12 C 0.6648(3) 0.0406(3) 0.0224(3) 0.0340(11) Uani 1 1 d . . . . .
H12 H 0.6958 0.0066 -0.0150 0.041 Uiso 1 1 calc R . . . .
C13 C 0.6194(3) -0.0214(3) 0.0774(3) 0.0326(11) Uani 1 1 d . . . . .
C14 C 0.5596(3) 0.0166(3) 0.1303(3) 0.0274(10) Uani 1 1 d . . . . .
C15 C 0.5152(4) -0.0506(3) 0.1789(3) 0.0333(11) Uani 1 1 d . . . . .
C16 C 0.5343(4) -0.1526(3) 0.1770(3) 0.0462(14) Uani 1 1 d . . . . .
H16 H 0.5065 -0.1966 0.2101 0.055 Uiso 1 1 calc R . . . .
C17 C 0.5952(4) -0.1890(3) 0.1255(4) 0.0517(15) Uani 1 1 d . . . . .
H17 H 0.6089 -0.2578 0.1248 0.062 Uiso 1 1 calc R . . . .
C18 C 0.6353(4) -0.1259(3) 0.0757(3) 0.0469(14) Uani 1 1 d . . . . .
H18 H 0.6740 -0.1525 0.0401 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3842(6) -0.0703(5) 0.2592(4) 0.080(2) Uani 1 1 d . . . . .
H19A H 0.3173 -0.0357 0.2515 0.096 Uiso 0.5 1 calc R . P A 1
H19B H 0.3717 -0.1304 0.2245 0.096 Uiso 0.5 1 calc R . P A 1
H19C H 0.3421 -0.1062 0.2109 0.096 Uiso 0.5 1 calc R . P B 2
H19D H 0.4282 -0.1204 0.2945 0.096 Uiso 0.5 1 calc R . P B 2
C20 C 0.4275(4) 0.3504(3) 0.0635(3) 0.0370(12) Uani 1 1 d . . . . .
C21 C 0.3626(4) 0.4374(4) 0.0236(4) 0.078(2) Uani 1 1 d . . . . .
H21A H 0.2903 0.4260 0.0239 0.116 Uiso 1 1 calc GR . . . .
H21B H 0.3683 0.4448 -0.0335 0.116 Uiso 1 1 calc GR . . . .
H21C H 0.3873 0.4977 0.0546 0.116 Uiso 1 1 calc GR . . . .
O11 O 0.1369(3) 0.1666(3) 0.1630(3) 0.0947(17) Uani 1 1 d . . . . .
C1 C 0.4152(11) -0.0999(9) 0.3409(8) 0.075(4) Uani 0.5 1 d . . P C 1
H1A H 0.4659 -0.1532 0.3462 0.112 Uiso 0.5 1 calc GR . P C 1
H1B H 0.3552 -0.1234 0.3593 0.112 Uiso 0.5 1 calc GR . P C 1
H1C H 0.4464 -0.0438 0.3752 0.112 Uiso 0.5 1 calc GR . P C 1
C2 C 0.3178(10) -0.0371(9) 0.3025(9) 0.070(4) Uani 0.5 1 d . . P C 2
H2A H 0.3561 -0.0009 0.3513 0.105 Uiso 0.5 1 calc GR . P C 2
H2B H 0.2822 -0.0933 0.3201 0.105 Uiso 0.5 1 calc GR . P C 2
H2C H 0.2670 0.0068 0.2676 0.105 Uiso 0.5 1 calc GR . P C 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
Dy1 Zn1 3.3268(5) . ?
Dy1 O1 2.495(3) . ?
Dy1 O2 2.307(3) . ?
Dy1 O5 2.286(3) . ?
Dy1 O6 2.604(3) . ?
Dy1 O7 2.308(3) . ?
Dy1 N3 2.861(5) . ?
Dy1 N4 2.883(4) . ?
Dy1 O13 2.469(3) . ?
Dy1 O10 2.501(3) . ?
Dy1 O12 2.406(3) . ?
Dy1 O9 2.409(3) . ?
Zn1 O2 2.079(3) . ?
Zn1 O5 2.014(3) . ?
Zn1 O8 1.975(3) . ?
Zn1 N1 2.058(3) . ?
Zn1 N2 2.079(4) . ?
O1 C3AA 1.452(5) . ?
O1 C3 1.396(5) . ?
O2 C8 1.341(4) . ?
O3 N1 1.431(4) . ?
O3 C10 1.426(6) . ?
O4 N2 1.410(4) . ?
O4 C11 1.430(5) . ?
O5 C14 1.345(4) . ?
O6 C15 1.383(5) . ?
O6 C19 1.456(6) . ?
O7 C20 1.253(5) . ?
O8 C20 1.258(5) . ?
N1 C9 1.286(5) . ?
N2 C12 1.273(5) . ?
N3 O13 1.256(5) . ?
N3 O14 1.220(5) . ?
N3 O12 1.272(5) . ?
N4 O10 1.261(5) . ?
N4 O9 1.267(5) . ?
N4 O11 1.213(5) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C3AA 1.488(7) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C3 C4 1.375(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(5) . ?
C7 C8 1.406(5) . ?
C7 C9 1.435(6) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.496(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.451(6) . ?
C13 C14 1.397(6) . ?
C13 C18 1.405(6) . ?
C14 C15 1.412(6) . ?
C15 C16 1.378(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.361(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C1 1.355(12) . ?
C19 C2 1.325(11) . ?
C20 C21 1.486(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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 Dy1 Zn1 99.62(6) . . ?
O1 Dy1 O6 150.10(10) . . ?
O1 Dy1 N3 79.64(11) . . ?
O1 Dy1 N4 101.78(12) . . ?
O1 Dy1 O10 125.38(11) . . ?
O2 Dy1 Zn1 38.18(7) . . ?
O2 Dy1 O1 65.37(9) . . ?
O2 Dy1 O6 122.87(9) . . ?
O2 Dy1 O7 74.72(10) . . ?
O2 Dy1 N3 94.68(11) . . ?
O2 Dy1 N4 147.51(11) . . ?
O2 Dy1 O13 74.39(10) . . ?
O2 Dy1 O10 141.43(12) . . ?
O2 Dy1 O12 114.24(11) . . ?
O2 Dy1 O9 138.38(10) . . ?
O5 Dy1 Zn1 36.44(6) . . ?
O5 Dy1 O1 134.78(9) . . ?
O5 Dy1 O2 69.64(9) . . ?
O5 Dy1 O6 64.23(9) . . ?
O5 Dy1 O7 84.39(11) . . ?
O5 Dy1 N3 108.82(11) . . ?
O5 Dy1 N4 113.94(13) . . ?
O5 Dy1 O13 86.47(11) . . ?
O5 Dy1 O10 88.22(12) . . ?
O5 Dy1 O12 130.59(10) . . ?
O5 Dy1 O9 139.63(11) . . ?
O6 Dy1 Zn1 100.18(7) . . ?
O6 Dy1 N3 71.29(11) . . ?
O6 Dy1 N4 83.71(11) . . ?
O7 Dy1 Zn1 63.28(8) . . ?
O7 Dy1 O1 79.88(11) . . ?
O7 Dy1 O6 129.31(11) . . ?
O7 Dy1 N3 159.40(12) . . ?
O7 Dy1 N4 73.63(12) . . ?
O7 Dy1 O13 149.07(11) . . ?
O7 Dy1 O10 71.92(11) . . ?
O7 Dy1 O12 145.02(11) . . ?
O7 Dy1 O9 79.70(11) . . ?
N3 Dy1 Zn1 118.43(9) . . ?
N3 Dy1 N4 112.88(13) . . ?
N4 Dy1 Zn1 126.97(10) . . ?
O13 Dy1 Zn1 92.64(7) . . ?
O13 Dy1 O1 85.90(11) . . ?
O13 Dy1 O6 71.03(11) . . ?
O13 Dy1 N3 25.94(10) . . ?
O13 Dy1 N4 136.62(12) . . ?
O13 Dy1 O10 137.27(11) . . ?
O10 Dy1 Zn1 107.43(9) . . ?
O10 Dy1 O6 68.54(11) . . ?
O10 Dy1 N3 122.82(12) . . ?
O10 Dy1 N4 25.85(11) . . ?
O12 Dy1 Zn1 144.20(8) . . ?
O12 Dy1 O1 74.63(10) . . ?
O12 Dy1 O6 76.18(10) . . ?
O12 Dy1 N3 26.18(10) . . ?
O12 Dy1 N4 88.45(13) . . ?
O12 Dy1 O13 52.11(10) . . ?
O12 Dy1 O10 104.19(12) . . ?
O12 Dy1 O9 72.05(11) . . ?
O9 Dy1 Zn1 142.51(9) . . ?
O9 Dy1 O1 78.32(10) . . ?
O9 Dy1 O6 98.74(11) . . ?
O9 Dy1 N3 98.22(12) . . ?
O9 Dy1 N4 25.76(12) . . ?
O9 Dy1 O13 124.16(11) . . ?
O9 Dy1 O10 51.60(12) . . ?
O2 Zn1 Dy1 43.29(7) . . ?
O5 Zn1 Dy1 42.39(8) . . ?
O5 Zn1 O2 79.67(11) . . ?
O5 Zn1 N1 147.83(14) . . ?
O5 Zn1 N2 87.58(13) . . ?
O8 Zn1 Dy1 88.00(9) . . ?
O8 Zn1 O2 93.96(12) . . ?
O8 Zn1 O5 108.90(12) . . ?
O8 Zn1 N1 99.38(13) . . ?
O8 Zn1 N2 111.98(14) . . ?
N1 Zn1 Dy1 126.73(11) . . ?
N1 Zn1 O2 83.46(13) . . ?
N1 Zn1 N2 95.97(14) . . ?
N2 Zn1 Dy1 129.90(10) . . ?
N2 Zn1 O2 153.70(13) . . ?
C3AA O1 Dy1 126.2(2) . . ?
C3 O1 Dy1 116.2(2) . . ?
C3 O1 C3AA 117.6(3) . . ?
Zn1 O2 Dy1 98.53(11) . . ?
C8 O2 Dy1 122.5(2) . . ?
C8 O2 Zn1 120.3(2) . . ?
C10 O3 N1 111.3(3) . . ?
N2 O4 C11 111.7(3) . . ?
Zn1 O5 Dy1 101.17(11) . . ?
C14 O5 Dy1 127.3(3) . . ?
C14 O5 Zn1 128.9(3) . . ?
C15 O6 Dy1 115.5(2) . . ?
C15 O6 C19 116.8(4) . . ?
C19 O6 Dy1 126.9(3) . . ?
C20 O7 Dy1 141.5(3) . . ?
C20 O8 Zn1 121.5(3) . . ?
O3 N1 Zn1 121.2(3) . . ?
C9 N1 Zn1 126.3(3) . . ?
C9 N1 O3 112.4(3) . . ?
O4 N2 Zn1 123.6(3) . . ?
C12 N2 Zn1 126.1(3) . . ?
C12 N2 O4 110.2(3) . . ?
O13 N3 Dy1 59.3(2) . . ?
O13 N3 O12 115.9(4) . . ?
O14 N3 Dy1 177.3(4) . . ?
O14 N3 O13 122.6(5) . . ?
O14 N3 O12 121.5(4) . . ?
O12 N3 Dy1 56.6(2) . . ?
O10 N4 Dy1 59.9(2) . . ?
O10 N4 O9 115.6(4) . . ?
O9 N4 Dy1 55.8(2) . . ?
O11 N4 Dy1 177.1(4) . . ?
O11 N4 O10 122.5(5) . . ?
O11 N4 O9 121.9(5) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C3AA C0AA H0AA 109.5 . . ?
C3AA C0AA H0AB 109.5 . . ?
C3AA C0AA H0AC 109.5 . . ?
N3 O13 Dy1 94.7(3) . . ?
O1 C3AA C0AA 112.4(4) . . ?
O1 C3AA H3AA 109.1 . . ?
O1 C3AA H3AB 109.1 . . ?
C0AA C3AA H3AA 109.1 . . ?
C0AA C3AA H3AB 109.1 . . ?
H3AA C3AA H3AB 107.9 . . ?
O1 C3 C8 113.6(3) . . ?
C4 C3 O1 124.8(4) . . ?
C4 C3 C8 121.6(4) . . ?
N4 O10 Dy1 94.3(3) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
N3 O12 Dy1 97.3(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
N4 O9 Dy1 98.5(3) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 C9 118.3(4) . . ?
C8 C7 C9 122.0(4) . . ?
O2 C8 C3 118.4(4) . . ?
O2 C8 C7 123.5(4) . . ?
C3 C8 C7 118.1(4) . . ?
N1 C9 C7 124.6(4) . . ?
N1 C9 H9 117.7 . . ?
C7 C9 H9 117.7 . . ?
O3 C10 H10A 108.4 . . ?
O3 C10 H10B 108.4 . . ?
O3 C10 C11 115.6(4) . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
O4 C11 C10 113.3(4) . . ?
O4 C11 H11A 108.9 . . ?
O4 C11 H11B 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 H12 116.5 . . ?
N2 C12 C13 127.0(4) . . ?
C13 C12 H12 116.5 . . ?
C14 C13 C12 124.0(4) . . ?
C14 C13 C18 118.5(4) . . ?
C18 C13 C12 117.5(4) . . ?
O5 C14 C13 122.8(4) . . ?
O5 C14 C15 117.6(4) . . ?
C13 C14 C15 119.6(4) . . ?
O6 C15 C14 114.7(4) . . ?
C16 C15 O6 125.0(4) . . ?
C16 C15 C14 120.3(4) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.5(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
O6 C19 H19A 107.9 . . ?
O6 C19 H19B 107.9 . . ?
O6 C19 H19C 106.4 . . ?
O6 C19 H19D 106.4 . . ?
H19A C19 H19B 107.2 . . ?
H19C C19 H19D 106.5 . . ?
C1 C19 O6 117.7(8) . . ?
C1 C19 H19A 107.9 . . ?
C1 C19 H19B 107.9 . . ?
C2 C19 O6 123.8(7) . . ?
C2 C19 H19C 106.4 . . ?
C2 C19 H19D 106.4 . . ?
O7 C20 O8 124.5(4) . . ?
O7 C20 C21 117.8(5) . . ?
O8 C20 C21 117.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C1 H1A 109.5 . . ?
C19 C1 H1B 109.5 . . ?
C19 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C19 C2 H2A 109.5 . . ?
C19 C2 H2B 109.5 . . ?
C19 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O1 C3AA C0AA 104.1(4) . . . . ?
Dy1 O1 C3 C4 165.6(4) . . . . ?
Dy1 O1 C3 C8 -13.9(5) . . . . ?
Dy1 O2 C8 C3 17.1(5) . . . . ?
Dy1 O2 C8 C7 -162.9(3) . . . . ?
Dy1 O5 C14 C13 -174.0(3) . . . . ?
Dy1 O5 C14 C15 6.4(5) . . . . ?
Dy1 O6 C15 C14 -6.9(5) . . . . ?
Dy1 O6 C15 C16 172.1(4) . . . . ?
Dy1 O6 C19 C1 -90.0(10) . . . . ?
Dy1 O6 C19 C2 -7.5(13) . . . . ?
Dy1 O7 C20 O8 16.9(8) . . . . ?
Dy1 O7 C20 C21 -162.4(4) . . . . ?
Zn1 O2 C8 C3 142.3(3) . . . . ?
Zn1 O2 C8 C7 -37.7(5) . . . . ?
Zn1 O5 C14 C13 -16.0(6) . . . . ?
Zn1 O5 C14 C15 164.4(3) . . . . ?
Zn1 O8 C20 O7 -10.9(7) . . . . ?
Zn1 O8 C20 C21 168.3(4) . . . . ?
Zn1 N1 C9 C7 10.4(6) . . . . ?
Zn1 N2 C12 C13 5.2(7) . . . . ?
O1 C3 C4 C5 -179.3(4) . . . . ?
O1 C3 C8 O2 -0.6(6) . . . . ?
O1 C3 C8 C7 179.4(4) . . . . ?
O3 N1 C9 C7 -173.9(4) . . . . ?
O3 C10 C11 O4 -55.1(5) . . . . ?
O4 N2 C12 C13 -179.5(4) . . . . ?
O5 C14 C15 O6 1.4(6) . . . . ?
O5 C14 C15 C16 -177.7(4) . . . . ?
O6 C15 C16 C17 179.4(5) . . . . ?
N1 O3 C10 C11 -55.6(5) . . . . ?
N2 O4 C11 C10 93.1(5) . . . . ?
N2 C12 C13 C14 7.5(8) . . . . ?
N2 C12 C13 C18 -173.6(4) . . . . ?
O13 N3 O12 Dy1 1.6(4) . . . . ?
C3AA O1 C3 C4 -17.1(6) . . . . ?
C3AA O1 C3 C8 163.4(4) . . . . ?
O14 N3 O13 Dy1 177.8(5) . . . . ?
O14 N3 O12 Dy1 -177.7(5) . . . . ?
C3 O1 C3AA C0AA -72.9(5) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
O10 N4 O9 Dy1 2.5(5) . . . . ?
C4 C3 C8 O2 179.8(4) . . . . ?
C4 C3 C8 C7 -0.2(7) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
O12 N3 O13 Dy1 -1.6(4) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C5 C6 C7 C9 -179.1(4) . . . . ?
O9 N4 O10 Dy1 -2.4(4) . . . . ?
C6 C7 C8 O2 -179.2(4) . . . . ?
C6 C7 C8 C3 0.8(6) . . . . ?
C6 C7 C9 N1 -165.0(4) . . . . ?
C8 C3 C4 C5 0.1(7) . . . . ?
C8 C7 C9 N1 17.3(7) . . . . ?
C9 C7 C8 O2 -1.6(6) . . . . ?
C9 C7 C8 C3 178.4(4) . . . . ?
C10 O3 N1 Zn1 74.1(4) . . . . ?
C10 O3 N1 C9 -101.8(4) . . . . ?
C11 O4 N2 Zn1 -8.5(5) . . . . ?
C11 O4 N2 C12 176.0(4) . . . . ?
C12 C13 C14 O5 -2.2(7) . . . . ?
C12 C13 C14 C15 177.4(4) . . . . ?
C12 C13 C18 C17 -180.0(5) . . . . ?
C13 C14 C15 O6 -178.2(4) . . . . ?
C13 C14 C15 C16 2.8(7) . . . . ?
C14 C13 C18 C17 -1.1(7) . . . . ?
C14 C15 C16 C17 -1.6(7) . . . . ?
C15 O6 C19 C1 101.2(9) . . . . ?
C15 O6 C19 C2 -176.3(10) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
C16 C17 C18 C13 2.3(8) . . . . ?
C18 C13 C14 O5 179.0(4) . . . . ?
C18 C13 C14 C15 -1.4(6) . . . . ?
C19 O6 C15 C14 163.2(5) . . . . ?
C19 O6 C15 C16 -17.8(7) . . . . ?
O11 N4 O10 Dy1 178.1(5) . . . . ?
O11 N4 O9 Dy1 -178.0(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-12
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_d954
_database_code_depnum_ccdc_archive 'CCDC 1524255'
_audit_update_record             
;
2016-12-23 deposited with the CCDC.
2017-05-09 downloaded from the CCDC.
;
_audit_creation_date             2016-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H25 N4 O14 Tb Zn'
_chemical_formula_sum            'C22 H25 N4 O14 Tb Zn'
_chemical_formula_weight         793.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1130(6)
_cell_length_b                   13.2655(5)
_cell_length_c                   16.3649(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.340(5)
_cell_angle_gamma                90
_cell_volume                     2758.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    298.84(10)
_cell_measurement_theta_max      27.3570
_cell_measurement_theta_min      3.4900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11153
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.84(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -90.00  -50.10   1.0500    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -57.0000   30.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -37.00   39.65   1.0500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -77.0000  120.0000 73

#__ type_ start__ end____ width___ exp.time_
  3 omega   -9.00   96.00   1.0500    4.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   38.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   -6.00   23.40   1.0500    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3492  -99.0000 -150.0000 28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0028811000
_diffrn_orient_matrix_UB_12      -0.0531925000
_diffrn_orient_matrix_UB_13      -0.0046655000
_diffrn_orient_matrix_UB_21      0.0539606000
_diffrn_orient_matrix_UB_22      -0.0014294000
_diffrn_orient_matrix_UB_23      -0.0003397000
_diffrn_orient_matrix_UB_31      0.0140254000
_diffrn_orient_matrix_UB_32      -0.0054897000
_diffrn_orient_matrix_UB_33      0.0444754000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4078
_reflns_number_total             5419
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0140P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H19A(0.5) H19B(0.5) H19C(0.5) H19D(0.5) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C20'(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C10(H10A,H10B), C11(H11A,H11B), C19(H19A,H19B), C19(H19C,H19D)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C14(H14), C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3AA(H3AA,H3AB,H3AC), C20(H20A,H20B,H20C), C20'(H20D,H20E,
 H20F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.95823(2) 0.31013(2) 0.22925(2) 0.02914(9) Uani 1 1 d . . . . .
Zn1 Zn 1.11529(5) 0.26645(4) 0.10074(4) 0.03084(16) Uani 1 1 d . . . . .
O1 O 0.9820(3) 0.1471(3) 0.3091(2) 0.0347(9) Uani 1 1 d . . . . .
O2 O 1.1034(3) 0.2164(2) 0.21891(19) 0.0271(8) Uani 1 1 d . . . . .
O3 O 1.3335(3) 0.1966(3) 0.0894(2) 0.0434(10) Uani 1 1 d . . . . .
O4 O 1.2166(3) 0.3312(3) -0.0429(2) 0.0497(11) Uani 1 1 d . . . . .
O5 O 1.0417(3) 0.3852(2) 0.1371(2) 0.0315(9) Uani 1 1 d . . . . .
O6 O 0.9557(3) 0.5071(3) 0.2264(2) 0.0428(10) Uani 1 1 d . . . . .
O7 O 0.8975(3) 0.1977(3) 0.1194(2) 0.0462(10) Uani 1 1 d . . . . .
O8 O 1.0090(3) 0.1704(3) 0.0388(2) 0.0401(10) Uani 1 1 d . . . . .
O9 O 0.7862(4) 0.3752(3) 0.1409(3) 0.0566(12) Uani 1 1 d . . . . .
O10 O 0.7816(3) 0.2793(3) 0.2452(2) 0.0496(11) Uani 1 1 d . . . . .
O11 O 0.6359(4) 0.3320(4) 0.1636(3) 0.0945(18) Uani 1 1 d . . . . .
O12 O 0.9553(3) 0.3544(3) 0.3716(2) 0.0433(10) Uani 1 1 d . . . . .
O13 O 1.1060(3) 0.3739(3) 0.3430(2) 0.0482(11) Uani 1 1 d . . . . .
O14 O 1.0872(4) 0.4142(4) 0.4678(3) 0.0955(19) Uani 1 1 d . . . . .
N1 N 1.2460(3) 0.1748(3) 0.1242(3) 0.0331(11) Uani 1 1 d . . . . .
N2 N 1.1665(3) 0.3639(3) 0.0195(2) 0.0334(11) Uani 1 1 d . . . . .
N12 N 1.0506(4) 0.3812(4) 0.3964(3) 0.0469(13) Uani 1 1 d . . . . .
N48 N 0.7313(4) 0.3295(4) 0.1818(4) 0.0546(15) Uani 1 1 d . . . . .
C1 C 1.0101(6) 0.1257(5) 0.4608(3) 0.075(2) Uani 1 1 d . . . . .
H1A H 1.0649 0.0768 0.4635 0.113 Uiso 1 1 calc GR . . . .
H1B H 0.9744 0.1118 0.5041 0.113 Uiso 1 1 calc GR . . . .
H1C H 1.0404 0.1919 0.4690 0.113 Uiso 1 1 calc GR . . . .
C2 C 0.9338(5) 0.1201(4) 0.3767(3) 0.0470(16) Uani 1 1 d . . . . .
H2A H 0.9060 0.0522 0.3675 0.056 Uiso 1 1 calc R . . . .
H2B H 0.8754 0.1653 0.3759 0.056 Uiso 1 1 calc R . . . .
C3 C 1.0515(4) 0.0779(4) 0.2881(3) 0.0306(12) Uani 1 1 d . . . . .
C3AA C 0.8638(5) 0.0632(5) 0.0231(4) 0.078(2) Uani 1 1 d . . . . .
H3AA H 0.8823 0.0046 0.0581 0.117 Uiso 1 1 calc GR . . . .
H3AB H 0.8776 0.0507 -0.0309 0.117 Uiso 1 1 calc GR . . . .
H3AC H 0.7904 0.0778 0.0159 0.117 Uiso 1 1 calc GR . . . .
C4 C 1.1151(4) 0.1199(4) 0.2394(3) 0.0277(12) Uani 1 1 d . . . . .
C5 C 1.1868(4) 0.0553(4) 0.2139(3) 0.0282(12) Uani 1 1 d . . . . .
C6 C 1.1938(4) -0.0459(4) 0.2380(3) 0.0363(13) Uani 1 1 d . . . . .
H6 H 1.2426 -0.0876 0.2221 0.044 Uiso 1 1 calc R . . . .
C7 C 1.1302(4) -0.0844(4) 0.2846(3) 0.0410(15) Uani 1 1 d . . . . .
H7 H 1.1346 -0.1523 0.2991 0.049 Uiso 1 1 calc R . . . .
C8 C 1.0584(4) -0.0218(4) 0.3106(3) 0.0391(14) Uani 1 1 d . . . . .
H8 H 1.0154 -0.0478 0.3429 0.047 Uiso 1 1 calc R . . . .
C9 C 1.2578(4) 0.0918(4) 0.1650(3) 0.0317(13) Uani 1 1 d . . . . .
H9 H 1.3157 0.0521 0.1633 0.038 Uiso 1 1 calc R . . . .
C10 C 1.3097(5) 0.1731(4) 0.0013(3) 0.0488(17) Uani 1 1 d . . . . .
H10A H 1.3014 0.1007 -0.0052 0.059 Uiso 1 1 calc R . . . .
H10B H 1.3693 0.1924 -0.0203 0.059 Uiso 1 1 calc R . . . .
C11 C 1.2130(5) 0.2228(4) -0.0516(3) 0.0487(17) Uani 1 1 d . . . . .
H11A H 1.2058 0.2054 -0.1104 0.058 Uiso 1 1 calc R . . . .
H11B H 1.1515 0.1973 -0.0353 0.058 Uiso 1 1 calc R . . . .
C12 C 1.1648(4) 0.4598(4) 0.0213(3) 0.0387(14) Uani 1 1 d . . . . .
H12 H 1.1949 0.4934 -0.0168 0.046 Uiso 1 1 calc R . . . .
C13 C 1.1207(4) 0.5217(4) 0.0769(3) 0.0346(13) Uani 1 1 d . . . . .
C14 C 1.1377(5) 0.6247(4) 0.0758(3) 0.0458(16) Uani 1 1 d . . . . .
H14 H 1.1773 0.6503 0.0406 0.055 Uiso 1 1 calc R . . . .
C15 C 1.0980(5) 0.6902(4) 0.1251(4) 0.0552(18) Uani 1 1 d . . . . .
H15 H 1.1120 0.7588 0.1239 0.066 Uiso 1 1 calc R . . . .
C16 C 1.0368(5) 0.6536(4) 0.1769(3) 0.0471(16) Uani 1 1 d . . . . .
H16 H 1.0092 0.6974 0.2103 0.057 Uiso 1 1 calc R . . . .
C17 C 1.0174(4) 0.5516(4) 0.1780(3) 0.0345(13) Uani 1 1 d . . . . .
C18 C 1.0598(4) 0.4840(4) 0.1300(3) 0.0300(12) Uani 1 1 d . . . . .
C19 C 0.8880(7) 0.5735(6) 0.2600(5) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.9335 0.6184 0.2997 0.099 Uiso 0.5 1 calc R . P A 1
H19B H 0.8497 0.6149 0.2137 0.099 Uiso 0.5 1 calc R . P A 1
H19C H 0.8828 0.6363 0.2289 0.099 Uiso 0.5 1 calc R . P B 2
H19D H 0.8183 0.5436 0.2459 0.099 Uiso 0.5 1 calc R . P B 2
C40 C 0.9274(5) 0.1504(4) 0.0636(4) 0.0405(14) Uani 1 1 d . . . . .
C20 C 0.8148(10) 0.5353(9) 0.3000(9) 0.055(4) Uani 0.5 1 d . . P C 1
H20A H 0.7635 0.4962 0.2606 0.083 Uiso 0.5 1 calc GR . P C 1
H20B H 0.7804 0.5900 0.3208 0.083 Uiso 0.5 1 calc GR . P C 1
H20C H 0.8498 0.4933 0.3462 0.083 Uiso 0.5 1 calc GR . P C 1
C20' C 0.9091(16) 0.5970(13) 0.3399(9) 0.105(7) Uani 0.5 1 d . . P C 2
H20D H 0.9360 0.5388 0.3732 0.157 Uiso 0.5 1 calc GR . P C 2
H20E H 0.8461 0.6198 0.3540 0.157 Uiso 0.5 1 calc GR . P C 2
H20F H 0.9609 0.6497 0.3513 0.157 Uiso 0.5 1 calc GR . P C 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
Tb1 Zn1 3.3386(6) . ?
Tb1 O1 2.506(3) . ?
Tb1 O2 2.315(3) . ?
Tb1 O5 2.298(3) . ?
Tb1 O6 2.614(3) . ?
Tb1 O7 2.320(4) . ?
Tb1 O9 2.511(4) . ?
Tb1 O10 2.430(4) . ?
Tb1 O12 2.413(3) . ?
Tb1 O13 2.479(4) . ?
Tb1 N12 2.862(5) . ?
Tb1 N48 2.894(6) . ?
Zn1 O2 2.087(3) . ?
Zn1 O5 2.012(3) . ?
Zn1 O8 1.974(4) . ?
Zn1 N1 2.058(4) . ?
Zn1 N2 2.082(4) . ?
O1 C2 1.448(5) . ?
O1 C3 1.395(6) . ?
O2 C4 1.323(6) . ?
O3 N1 1.430(5) . ?
O3 C10 1.431(6) . ?
O4 N2 1.411(5) . ?
O4 C11 1.444(6) . ?
O5 C18 1.343(5) . ?
O6 C17 1.396(6) . ?
O6 C19 1.452(7) . ?
O7 C40 1.249(6) . ?
O8 C40 1.263(6) . ?
O9 N48 1.255(6) . ?
O10 N48 1.271(6) . ?
O11 N48 1.213(6) . ?
O12 N12 1.265(6) . ?
O13 N12 1.271(5) . ?
O14 N12 1.229(5) . ?
N1 C9 1.277(6) . ?
N2 C12 1.272(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.490(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.403(6) . ?
C3 C8 1.370(7) . ?
C3AA H3AA 0.9600 . ?
C3AA H3AB 0.9600 . ?
C3AA H3AC 0.9600 . ?
C3AA C40 1.483(8) . ?
C4 C5 1.410(6) . ?
C5 C6 1.396(6) . ?
C5 C9 1.453(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.399(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.500(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.448(7) . ?
C13 C14 1.386(7) . ?
C13 C18 1.410(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(7) . ?
C17 C18 1.395(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20 1.383(13) . ?
C19 C20' 1.305(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 Zn1 99.35(7) . . ?
O1 Tb1 O6 150.62(11) . . ?
O1 Tb1 O9 125.10(13) . . ?
O1 Tb1 N12 79.46(13) . . ?
O1 Tb1 N48 101.73(14) . . ?
O2 Tb1 Zn1 38.18(7) . . ?
O2 Tb1 O1 64.93(10) . . ?
O2 Tb1 O6 122.88(11) . . ?
O2 Tb1 O7 74.27(12) . . ?
O2 Tb1 O9 141.26(12) . . ?
O2 Tb1 O10 137.78(12) . . ?
O2 Tb1 O12 114.29(12) . . ?
O2 Tb1 O13 74.58(12) . . ?
O2 Tb1 N12 94.92(13) . . ?
O2 Tb1 N48 146.88(13) . . ?
O5 Tb1 Zn1 36.23(8) . . ?
O5 Tb1 O1 134.28(11) . . ?
O5 Tb1 O2 69.56(11) . . ?
O5 Tb1 O6 63.98(11) . . ?
O5 Tb1 O7 84.13(12) . . ?
O5 Tb1 O9 88.78(13) . . ?
O5 Tb1 O10 139.94(13) . . ?
O5 Tb1 O12 130.74(12) . . ?
O5 Tb1 O13 86.24(12) . . ?
O5 Tb1 N12 109.09(13) . . ?
O5 Tb1 N48 114.23(15) . . ?
O6 Tb1 Zn1 99.75(8) . . ?
O6 Tb1 N12 71.84(13) . . ?
O6 Tb1 N48 84.19(14) . . ?
O7 Tb1 Zn1 63.09(9) . . ?
O7 Tb1 O1 79.86(12) . . ?
O7 Tb1 O6 128.95(12) . . ?
O7 Tb1 O9 71.80(14) . . ?
O7 Tb1 O10 79.71(13) . . ?
O7 Tb1 O12 145.13(13) . . ?
O7 Tb1 O13 148.82(13) . . ?
O7 Tb1 N12 159.21(14) . . ?
O7 Tb1 N48 73.52(14) . . ?
O9 Tb1 Zn1 107.64(10) . . ?
O9 Tb1 O6 68.93(13) . . ?
O9 Tb1 N12 122.97(14) . . ?
O9 Tb1 N48 25.61(13) . . ?
O10 Tb1 Zn1 142.37(9) . . ?
O10 Tb1 O1 78.29(13) . . ?
O10 Tb1 O6 99.34(13) . . ?
O10 Tb1 O9 51.38(13) . . ?
O10 Tb1 O13 124.44(12) . . ?
O10 Tb1 N12 98.15(14) . . ?
O10 Tb1 N48 25.79(13) . . ?
O12 Tb1 Zn1 144.14(9) . . ?
O12 Tb1 O1 74.69(12) . . ?
O12 Tb1 O6 76.74(12) . . ?
O12 Tb1 O9 104.23(13) . . ?
O12 Tb1 O10 72.16(13) . . ?
O12 Tb1 O13 52.29(12) . . ?
O12 Tb1 N12 25.99(12) . . ?
O12 Tb1 N48 88.64(14) . . ?
O13 Tb1 Zn1 92.44(9) . . ?
O13 Tb1 O1 85.97(12) . . ?
O13 Tb1 O6 71.12(12) . . ?
O13 Tb1 O9 137.60(14) . . ?
O13 Tb1 N12 26.30(12) . . ?
O13 Tb1 N48 137.00(13) . . ?
N12 Tb1 Zn1 118.55(11) . . ?
N12 Tb1 N48 112.99(15) . . ?
N48 Tb1 Zn1 126.88(11) . . ?
O2 Zn1 Tb1 43.28(9) . . ?
O5 Zn1 Tb1 42.45(9) . . ?
O5 Zn1 O2 79.84(12) . . ?
O5 Zn1 N1 147.71(15) . . ?
O5 Zn1 N2 87.55(15) . . ?
O8 Zn1 Tb1 88.18(11) . . ?
O8 Zn1 O2 93.74(14) . . ?
O8 Zn1 O5 109.10(15) . . ?
O8 Zn1 N1 99.46(16) . . ?
O8 Zn1 N2 111.79(16) . . ?
N1 Zn1 Tb1 126.90(11) . . ?
N1 Zn1 O2 83.66(14) . . ?
N1 Zn1 N2 95.74(17) . . ?
N2 Zn1 Tb1 129.92(12) . . ?
N2 Zn1 O2 154.12(15) . . ?
C2 O1 Tb1 126.2(3) . . ?
C3 O1 Tb1 116.4(3) . . ?
C3 O1 C2 117.4(4) . . ?
Zn1 O2 Tb1 98.54(12) . . ?
C4 O2 Tb1 123.2(3) . . ?
C4 O2 Zn1 120.8(3) . . ?
N1 O3 C10 111.1(4) . . ?
N2 O4 C11 111.6(4) . . ?
Zn1 O5 Tb1 101.33(13) . . ?
C18 O5 Tb1 127.1(3) . . ?
C18 O5 Zn1 129.1(3) . . ?
C17 O6 Tb1 115.2(3) . . ?
C17 O6 C19 117.0(4) . . ?
C19 O6 Tb1 127.3(4) . . ?
C40 O7 Tb1 141.3(4) . . ?
C40 O8 Zn1 121.1(3) . . ?
N48 O9 Tb1 94.5(3) . . ?
N48 O10 Tb1 98.0(3) . . ?
N12 O12 Tb1 97.3(3) . . ?
N12 O13 Tb1 93.9(3) . . ?
O3 N1 Zn1 121.3(3) . . ?
C9 N1 Zn1 126.4(4) . . ?
C9 N1 O3 112.1(4) . . ?
O4 N2 Zn1 123.5(3) . . ?
C12 N2 Zn1 126.5(4) . . ?
C12 N2 O4 109.8(4) . . ?
O12 N12 Tb1 56.7(2) . . ?
O12 N12 O13 116.5(5) . . ?
O13 N12 Tb1 59.8(3) . . ?
O14 N12 Tb1 177.6(5) . . ?
O14 N12 O12 121.7(5) . . ?
O14 N12 O13 121.8(5) . . ?
O9 N48 Tb1 59.9(3) . . ?
O9 N48 O10 116.1(5) . . ?
O10 N48 Tb1 56.2(3) . . ?
O11 N48 Tb1 176.2(5) . . ?
O11 N48 O9 123.3(6) . . ?
O11 N48 O10 120.6(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 111.9(5) . . ?
O1 C2 H2A 109.2 . . ?
O1 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 C4 113.3(4) . . ?
C8 C3 O1 125.0(5) . . ?
C8 C3 C4 121.7(5) . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C40 C3AA H3AA 109.5 . . ?
C40 C3AA H3AB 109.5 . . ?
C40 C3AA H3AC 109.5 . . ?
O2 C4 C3 118.7(5) . . ?
O2 C4 C5 123.8(4) . . ?
C3 C4 C5 117.5(5) . . ?
C4 C5 C9 121.8(5) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 C9 118.0(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 119.8(5) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N1 C9 C5 124.3(5) . . ?
N1 C9 H9 117.8 . . ?
C5 C9 H9 117.8 . . ?
O3 C10 H10A 108.4 . . ?
O3 C10 H10B 108.4 . . ?
O3 C10 C11 115.4(4) . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
O4 C11 C10 112.2(5) . . ?
O4 C11 H11A 109.2 . . ?
O4 C11 H11B 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 H12 116.8 . . ?
N2 C12 C13 126.4(5) . . ?
C13 C12 H12 116.8 . . ?
C14 C13 C12 117.5(5) . . ?
C14 C13 C18 118.4(5) . . ?
C18 C13 C12 124.1(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(6) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.1(6) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 O6 123.9(5) . . ?
C16 C17 C18 121.6(5) . . ?
C18 C17 O6 114.5(4) . . ?
O5 C18 C13 122.6(5) . . ?
O5 C18 C17 118.4(5) . . ?
C17 C18 C13 119.0(5) . . ?
O6 C19 H19A 107.0 . . ?
O6 C19 H19B 107.0 . . ?
O6 C19 H19C 106.9 . . ?
O6 C19 H19D 106.9 . . ?
H19A C19 H19B 106.8 . . ?
H19C C19 H19D 106.7 . . ?
C20 C19 O6 121.2(8) . . ?
C20 C19 H19A 107.0 . . ?
C20 C19 H19B 107.0 . . ?
C20' C19 O6 121.7(10) . . ?
C20' C19 H19C 106.9 . . ?
C20' C19 H19D 106.9 . . ?
O7 C40 O8 125.0(5) . . ?
O7 C40 C3AA 118.4(5) . . ?
O8 C40 C3AA 116.6(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1 C2 C1 -104.5(5) . . . . ?
Tb1 O1 C3 C4 13.9(5) . . . . ?
Tb1 O1 C3 C8 -165.2(4) . . . . ?
Tb1 O2 C4 C3 -15.9(6) . . . . ?
Tb1 O2 C4 C5 162.9(4) . . . . ?
Tb1 O5 C18 C13 173.7(4) . . . . ?
Tb1 O5 C18 C17 -5.6(6) . . . . ?
Tb1 O6 C17 C16 -171.6(4) . . . . ?
Tb1 O6 C17 C18 7.9(5) . . . . ?
Tb1 O6 C19 C20 0.8(13) . . . . ?
Tb1 O6 C19 C20' 81.9(14) . . . . ?
Tb1 O7 C40 O8 -17.2(10) . . . . ?
Tb1 O7 C40 C3AA 162.3(5) . . . . ?
Tb1 O9 N48 O10 2.6(5) . . . . ?
Tb1 O9 N48 O11 -177.6(5) . . . . ?
Tb1 O10 N48 O9 -2.7(5) . . . . ?
Tb1 O10 N48 O11 177.5(5) . . . . ?
Tb1 O12 N12 O13 -1.0(5) . . . . ?
Tb1 O12 N12 O14 177.8(5) . . . . ?
Tb1 O13 N12 O12 0.9(5) . . . . ?
Tb1 O13 N12 O14 -177.8(5) . . . . ?
Zn1 O2 C4 C3 -142.5(4) . . . . ?
Zn1 O2 C4 C5 36.2(6) . . . . ?
Zn1 O5 C18 C13 15.2(7) . . . . ?
Zn1 O5 C18 C17 -164.1(3) . . . . ?
Zn1 O8 C40 O7 11.3(8) . . . . ?
Zn1 O8 C40 C3AA -168.2(4) . . . . ?
Zn1 N1 C9 C5 -10.3(7) . . . . ?
Zn1 N2 C12 C13 -4.3(8) . . . . ?
O1 C3 C4 O2 -0.2(6) . . . . ?
O1 C3 C4 C5 -179.0(4) . . . . ?
O1 C3 C8 C7 179.0(5) . . . . ?
O2 C4 C5 C6 -179.7(4) . . . . ?
O2 C4 C5 C9 2.7(8) . . . . ?
O3 N1 C9 C5 173.7(4) . . . . ?
O3 C10 C11 O4 55.7(6) . . . . ?
O4 N2 C12 C13 -179.7(5) . . . . ?
O6 C17 C18 O5 -2.6(7) . . . . ?
O6 C17 C18 C13 178.1(4) . . . . ?
N1 O3 C10 C11 55.0(6) . . . . ?
N2 O4 C11 C10 -93.7(5) . . . . ?
N2 C12 C13 C14 172.6(6) . . . . ?
N2 C12 C13 C18 -9.1(9) . . . . ?
C2 O1 C3 C4 -163.8(4) . . . . ?
C2 O1 C3 C8 17.1(7) . . . . ?
C3 O1 C2 C1 72.9(6) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C3 C4 C5 C9 -178.5(4) . . . . ?
C4 C3 C8 C7 -0.1(8) . . . . ?
C4 C5 C6 C7 1.6(8) . . . . ?
C4 C5 C9 N1 -17.7(8) . . . . ?
C5 C6 C7 C8 -1.5(8) . . . . ?
C6 C5 C9 N1 164.7(5) . . . . ?
C6 C7 C8 C3 0.7(8) . . . . ?
C8 C3 C4 O2 179.0(5) . . . . ?
C8 C3 C4 C5 0.2(7) . . . . ?
C9 C5 C6 C7 179.3(5) . . . . ?
C10 O3 N1 Zn1 -74.7(4) . . . . ?
C10 O3 N1 C9 101.5(5) . . . . ?
C11 O4 N2 Zn1 8.9(6) . . . . ?
C11 O4 N2 C12 -175.5(5) . . . . ?
C12 C13 C14 C15 179.0(5) . . . . ?
C12 C13 C18 O5 3.6(8) . . . . ?
C12 C13 C18 C17 -177.1(5) . . . . ?
C13 C14 C15 C16 -1.4(9) . . . . ?
C14 C13 C18 O5 -178.0(5) . . . . ?
C14 C13 C18 C17 1.2(8) . . . . ?
C14 C15 C16 C17 0.3(9) . . . . ?
C15 C16 C17 O6 -178.9(5) . . . . ?
C15 C16 C17 C18 1.5(9) . . . . ?
C16 C17 C18 O5 177.0(5) . . . . ?
C16 C17 C18 C13 -2.3(8) . . . . ?
C17 O6 C19 C20 172.1(10) . . . . ?
C17 O6 C19 C20' -106.8(13) . . . . ?
C18 C13 C14 C15 0.6(9) . . . . ?
C19 O6 C17 C16 16.0(8) . . . . ?
C19 O6 C17 C18 -164.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-11
_olex2_submission_special_instructions 'No special instructions were received'
