# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014


data_CCDC_979005(1)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H27 Er N6 O6'
_chemical_formula_weight         878.96

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.355(5)
_cell_length_b                   6.908(2)
_cell_length_c                   32.838(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.157(5)
_cell_angle_gamma                90.00
_cell_volume                     3439(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1618
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      19.57

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1748
_exptl_absorpt_coefficient_mu    2.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16227
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         24.83
_reflns_number_total             5901
_reflns_number_gt                3882
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0786P)²+9.2370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5901
_refine_ls_number_parameters     484
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.012199(16) -0.12358(3) 0.238567(7) 0.02643(6) Uani 1 1 d . . .
O1 O -0.0749(2) 0.1518(5) 0.21143(11) 0.0309(11) Uani 1 1 d . . .
O2 O -0.1227(2) -0.1240(5) 0.18550(11) 0.0363(11) Uani 1 1 d . . .
O3 O 0.0928(2) 0.1838(5) 0.23571(11) 0.0308(11) Uani 1 1 d . . .
O4 O 0.1703(2) -0.0786(5) 0.24990(13) 0.0391(12) Uani 1 1 d . . .
O5 O 0.0578(2) -0.1830(4) 0.17387(12) 0.0342(11) Uani 1 1 d . . .
O6 O 0.0127(2) -0.4403(5) 0.20500(11) 0.0303(11) Uani 1 1 d . . .
N1 N -0.4225(4) 0.4369(8) 0.0913(2) 0.068(2) Uani 1 1 d D . .
N2 N -0.4957(6) 0.7158(12) 0.0793(4) 0.288(8) Uani 1 1 d D . .
N3 N 0.5336(4) 0.8294(7) 0.3154(2) 0.074(2) Uani 1 1 d . . .
N4 N 0.4724(3) 0.5602(7) 0.29510(17) 0.0459(17) Uani 1 1 d . . .
N5 N 0.1332(4) -1.0950(7) 0.01102(17) 0.0632(19) Uani 1 1 d . . .
N6 N 0.1078(3) -0.8300(6) 0.04020(14) 0.0428(15) Uani 1 1 d . . .
C1 C -0.1317(4) 0.0524(8) 0.18636(16) 0.0313(16) Uani 1 1 d . . .
C2 C -0.2055(4) 0.1522(8) 0.15986(17) 0.0360(17) Uani 1 1 d . . .
C3 C -0.2805(4) 0.0451(9) 0.14339(19) 0.0422(19) Uani 1 1 d . . .
H3 H -0.2826 -0.0876 0.1478 0.051 Uiso 1 1 calc R . .
C4 C -0.3521(4) 0.1403(9) 0.1202(2) 0.054(2) Uani 1 1 d . . .
H4 H -0.4024 0.0707 0.1096 0.065 Uiso 1 1 calc R . .
C5 C -0.3486(4) 0.3345(9) 0.1132(2) 0.048(2) Uani 1 1 d . . .
C6 C -0.2742(4) 0.4453(9) 0.1303(2) 0.050(2) Uani 1 1 d . . .
H6 H -0.2730 0.5785 0.1262 0.059 Uiso 1 1 calc R . .
C7 C -0.2043(4) 0.3523(8) 0.15290(18) 0.0392(17) Uani 1 1 d . . .
H7 H -0.1546 0.4233 0.1639 0.047 Uiso 1 1 calc R . .
C8 C -0.4276(5) 0.6191(10) 0.0956(3) 0.107(4) Uani 1 1 d D . .
H8 H -0.3805 0.6845 0.1110 0.128 Uiso 1 1 calc R . .
C11 C -0.5312(3) 0.2218(8) 0.04683(17) 0.216(8) Uani 1 1 d G . .
H11 H -0.5049 0.1010 0.0519 0.259 Uiso 1 1 calc R . .
C10 C -0.4916(4) 0.3852(9) 0.0664(2) 0.097(4) Uani 1 1 d G . .
C9 C -0.5308(5) 0.5656(8) 0.0587(2) 0.171(4) Uani 1 1 d GD . .
C14 C -0.6096(5) 0.5827(10) 0.0316(3) 0.315(10) Uani 1 1 d G . .
H14 H -0.6359 0.7034 0.0265 0.377 Uiso 1 1 calc R . .
C13 C -0.6492(5) 0.4193(12) 0.0120(3) 0.203(6) Uani 1 1 d G . .
H13 H -0.7020 0.4307 -0.0062 0.243 Uiso 1 1 calc R . .
C12 C -0.6100(4) 0.2388(10) 0.0196(2) 0.79(3) Uani 1 1 d G . .
H12 H -0.6365 0.1295 0.0066 0.954 Uiso 1 1 calc R . .
C15 C 0.1686(3) 0.0992(7) 0.24638(16) 0.0271(14) Uani 1 1 d . . .
C16 C 0.2504(4) 0.2149(8) 0.25458(18) 0.0366(17) Uani 1 1 d . . .
C17 C 0.2509(4) 0.4101(7) 0.24479(18) 0.0372(17) Uani 1 1 d . . .
H17 H 0.2009 0.4659 0.2296 0.045 Uiso 1 1 calc R . .
C18 C 0.3256(3) 0.5242(8) 0.25739(18) 0.0346(17) Uani 1 1 d . . .
H18 H 0.3257 0.6555 0.2512 0.041 Uiso 1 1 calc R . .
C19 C 0.3991(4) 0.4362(8) 0.2793(2) 0.0420(19) Uani 1 1 d . . .
C20 C 0.4016(4) 0.2443(9) 0.2893(2) 0.052(2) Uani 1 1 d . . .
H20 H 0.4519 0.1899 0.3045 0.062 Uiso 1 1 calc R . .
C21 C 0.3253(4) 0.1285(9) 0.2759(2) 0.050(2) Uani 1 1 d . . .
H21 H 0.3260 -0.0036 0.2814 0.060 Uiso 1 1 calc R . .
C22 C 0.4623(4) 0.7524(7) 0.2979(2) 0.043(2) Uani 1 1 d . . .
H22 H 0.4106 0.8196 0.2883 0.052 Uiso 1 1 calc R . .
C23 C 0.5942(4) 0.6917(8) 0.3276(2) 0.047(2) Uani 1 1 d . . .
C24 C 0.6805(5) 0.7076(11) 0.3465(3) 0.075(3) Uani 1 1 d . . .
H24 H 0.7055 0.8273 0.3543 0.090 Uiso 1 1 calc R . .
C25 C 0.7277(6) 0.5419(13) 0.3532(3) 0.108(4) Uani 1 1 d . . .
H25 H 0.7848 0.5467 0.3678 0.130 Uiso 1 1 calc R . .
C26 C 0.6904(5) 0.3534(11) 0.3379(3) 0.111(4) Uani 1 1 d . . .
H26 H 0.7263 0.2442 0.3406 0.133 Uiso 1 1 calc R . .
C27 C 0.6054(4) 0.3361(9) 0.3199(3) 0.073(3) Uani 1 1 d . . .
H27 H 0.5803 0.2170 0.3118 0.088 Uiso 1 1 calc R . .
C28 C 0.5560(4) 0.5148(9) 0.3142(2) 0.047(2) Uani 1 1 d . . .
C29 C 0.0444(3) -0.3615(8) 0.17431(15) 0.0296(15) Uani 1 1 d . . .
C30 C 0.0649(3) -0.4853(7) 0.13944(16) 0.0256(15) Uani 1 1 d . . .
C31 C 0.1034(4) -0.4112(8) 0.10922(16) 0.0354(17) Uani 1 1 d . . .
H31 H 0.1188 -0.2808 0.1104 0.042 Uiso 1 1 calc R . .
C32 C 0.1213(4) -0.5203(8) 0.07642(17) 0.0341(17) Uani 1 1 d . . .
H32 H 0.1519 -0.4691 0.0566 0.041 Uiso 1 1 calc R . .
C33 C 0.0912(4) -0.7117(8) 0.07426(17) 0.0354(17) Uani 1 1 d . . .
C34 C 0.0517(4) -0.7884(8) 0.10478(17) 0.0379(18) Uani 1 1 d . . .
H34 H 0.0325 -0.9162 0.1027 0.046 Uiso 1 1 calc R . .
C35 C 0.0395(4) -0.6817(8) 0.13861(18) 0.0353(17) Uani 1 1 d . . .
H35 H 0.0155 -0.7367 0.1602 0.042 Uiso 1 1 calc R . .
C36 C 0.1192(4) -1.0222(7) 0.04487(17) 0.0351(17) Uani 1 1 d . . .
H36 H 0.1171 -1.0909 0.0691 0.042 Uiso 1 1 calc R . .
C37 C 0.1319(5) -0.9562(9) -0.01801(19) 0.048(2) Uani 1 1 d . . .
C38 C 0.1433(5) -0.9694(10) -0.0585(2) 0.058(2) Uani 1 1 d . . .
H38 H 0.1564 -1.0859 -0.0704 0.070 Uiso 1 1 calc R . .
C39 C 0.1339(4) -0.7978(11) -0.08046(19) 0.061(2) Uani 1 1 d . . .
H39 H 0.1394 -0.8009 -0.1083 0.073 Uiso 1 1 calc R . .
C40 C 0.1165(4) -0.6176(10) -0.06284(19) 0.055(2) Uani 1 1 d . . .
H40 H 0.1135 -0.5062 -0.0789 0.065 Uiso 1 1 calc R . .
C41 C 0.1041(4) -0.6046(9) -0.02245(17) 0.0437(18) Uani 1 1 d . . .
H41 H 0.0895 -0.4889 -0.0107 0.052 Uiso 1 1 calc R . .
C42 C 0.1153(4) -0.7830(9) 0.00044(18) 0.0423(19) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O6 2.325(4) 2 ?
Er1 O3 2.349(4) 2_545 ?
Er1 O1 2.351(3) 2_545 ?
Er1 O5 2.376(4) . ?
Er1 O1 2.413(3) . ?
Er1 O4 2.417(4) . ?
Er1 O6 2.451(3) . ?
Er1 O3 2.467(3) . ?
Er1 O2 2.486(3) . ?
Er1 Er1 3.5672(11) 2 ?
Er1 Er1 3.5672(11) 2_545 ?
O1 C1 1.296(6) . ?
O1 Er1 2.351(3) 2 ?
O2 C1 1.227(6) . ?
O3 C15 1.300(6) . ?
O3 Er1 2.349(4) 2 ?
O4 C15 1.233(6) . ?
O5 C29 1.251(6) . ?
O6 C29 1.306(6) . ?
O6 Er1 2.325(4) 2_545 ?
N1 C8 1.270(8) . ?
N1 C10 1.283(7) . ?
N1 C5 1.429(8) . ?
N2 C8 1.284(10) . ?
N2 C9 1.307(10) . ?
N3 C22 1.269(8) . ?
N3 C23 1.346(8) . ?
N4 C22 1.342(7) . ?
N4 C28 1.371(7) . ?
N4 C19 1.444(7) . ?
N5 C36 1.269(8) . ?
N5 C37 1.350(8) . ?
N6 C36 1.345(7) . ?
N6 C42 1.368(8) . ?
N6 C33 1.440(7) . ?
C1 C2 1.485(7) . ?
C2 C7 1.402(8) . ?
C2 C3 1.403(8) . ?
C3 C4 1.397(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(9) . ?
C6 C7 1.365(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C10 C9 1.3900 . ?
C9 C14 1.3900 . ?
C14 C13 1.3900 . ?
C14 H14 0.9300 . ?
C13 C12 1.3900 . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C15 C16 1.478(7) . ?
C16 C21 1.383(8) . ?
C16 C17 1.386(8) . ?
C17 C18 1.399(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(9) . ?
C20 C21 1.428(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.376(9) . ?
C23 C28 1.396(8) . ?
C24 C25 1.354(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.479(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.349(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.445(9) . ?
C27 H27 0.9300 . ?
C29 C30 1.502(7) . ?
C30 C31 1.336(8) . ?
C30 C35 1.410(7) . ?
C31 C32 1.377(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.399(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(8) . ?
C34 C35 1.370(8) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.370(10) . ?
C37 C42 1.384(9) . ?
C38 C39 1.384(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.416(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.439(8) . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Er1 O3 79.20(12) 2 2_545 ?
O6 Er1 O1 84.48(12) 2 2_545 ?
O3 Er1 O1 66.63(12) 2_545 2_545 ?
O6 Er1 O5 156.30(12) 2 . ?
O3 Er1 O5 122.73(12) 2_545 . ?
O1 Er1 O5 111.35(12) 2_545 . ?
O6 Er1 O1 73.34(12) 2 . ?
O3 Er1 O1 101.97(12) 2_545 . ?
O1 Er1 O1 156.86(5) 2_545 . ?
O5 Er1 O1 91.78(12) . . ?
O6 Er1 O4 95.48(13) 2 . ?
O3 Er1 O4 138.39(12) 2_545 . ?
O1 Er1 O4 71.79(12) 2_545 . ?
O5 Er1 O4 74.22(14) . . ?
O1 Er1 O4 116.08(12) . . ?
O6 Er1 O6 149.00(11) 2 . ?
O3 Er1 O6 72.98(12) 2_545 . ?
O1 Er1 O6 72.22(12) 2_545 . ?
O5 Er1 O6 54.64(11) . . ?
O1 Er1 O6 125.38(11) . . ?
O4 Er1 O6 96.28(12) . . ?
O6 Er1 O3 73.06(13) 2 . ?
O3 Er1 O3 151.46(10) 2_545 . ?
O1 Er1 O3 116.25(11) 2_545 . ?
O5 Er1 O3 83.89(12) . . ?
O1 Er1 O3 63.85(11) . . ?
O4 Er1 O3 52.95(11) . . ?
O6 Er1 O3 135.57(12) . . ?
O6 Er1 O2 109.58(12) 2 . ?
O3 Er1 O2 73.04(12) 2_545 . ?
O1 Er1 O2 133.78(12) 2_545 . ?
O5 Er1 O2 72.81(13) . . ?
O1 Er1 O2 52.48(11) . . ?
O4 Er1 O2 144.36(14) . . ?
O6 Er1 O2 75.25(11) . . ?
O3 Er1 O2 109.97(11) . . ?
O6 Er1 Er1 43.03(8) 2 2 ?
O3 Er1 Er1 111.82(9) 2_545 2 ?
O1 Er1 Er1 122.49(8) 2_545 2 ?
O5 Er1 Er1 114.28(8) . 2 ?
O1 Er1 Er1 40.86(8) . 2 ?
O4 Er1 Er1 88.83(8) . 2 ?
O6 Er1 Er1 165.29(8) . 2 ?
O3 Er1 Er1 40.95(9) . 2 ?
O2 Er1 Er1 92.58(8) . 2 ?
O6 Er1 Er1 108.87(9) 2 2_545 ?
O3 Er1 Er1 43.51(8) 2_545 2_545 ?
O1 Er1 Er1 42.19(8) 2_545 2_545 ?
O5 Er1 Er1 94.40(8) . 2_545 ?
O1 Er1 Er1 140.40(8) . 2_545 ?
O4 Er1 Er1 103.22(8) . 2_545 ?
O6 Er1 Er1 40.36(9) . 2_545 ?
O3 Er1 Er1 155.73(8) . 2_545 ?
O2 Er1 Er1 92.44(8) . 2_545 ?
Er1 Er1 Er1 151.08(2) 2 2_545 ?
C1 O1 Er1 162.3(4) . 2 ?
C1 O1 Er1 95.4(3) . . ?
Er1 O1 Er1 96.95(12) 2 . ?
C1 O2 Er1 93.8(3) . . ?
C15 O3 Er1 142.6(3) . 2 ?
C15 O3 Er1 92.0(3) . . ?
Er1 O3 Er1 95.55(13) 2 . ?
C15 O4 Er1 96.2(3) . . ?
C29 O5 Er1 95.0(3) . . ?
C29 O6 Er1 166.0(3) . 2_545 ?
C29 O6 Er1 90.2(3) . . ?
Er1 O6 Er1 96.61(13) 2_545 . ?
C8 N1 C10 106.7(6) . . ?
C8 N1 C5 119.5(6) . . ?
C10 N1 C5 133.8(6) . . ?
C8 N2 C9 92.5(7) . . ?
C22 N3 C23 110.1(5) . . ?
C22 N4 C28 107.8(5) . . ?
C22 N4 C19 121.3(5) . . ?
C28 N4 C19 130.3(5) . . ?
C36 N5 C37 110.6(5) . . ?
C36 N6 C42 108.3(5) . . ?
C36 N6 C33 120.5(5) . . ?
C42 N6 C33 131.2(5) . . ?
O2 C1 O1 118.3(5) . . ?
O2 C1 C2 121.7(5) . . ?
O1 C1 C2 120.0(5) . . ?
C7 C2 C3 119.2(5) . . ?
C7 C2 C1 121.6(5) . . ?
C3 C2 C1 119.0(5) . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.0(6) . . ?
C4 C5 N1 121.5(6) . . ?
C6 C5 N1 117.2(5) . . ?
C7 C6 C5 118.5(6) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C2 121.5(5) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
N1 C8 N2 122.0(7) . . ?
N1 C8 H8 119.0 . . ?
N2 C8 H8 119.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
N1 C10 C9 99.0(4) . . ?
N1 C10 C11 141.0(5) . . ?
C9 C10 C11 120.0 . . ?
N2 C9 C10 119.2(6) . . ?
N2 C9 C14 120.7(6) . . ?
C10 C9 C14 120.0 . . ?
C9 C14 C13 120.0 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
O4 C15 O3 118.6(4) . . ?
O4 C15 C16 121.1(4) . . ?
O3 C15 C16 120.3(4) . . ?
C21 C16 C17 120.2(5) . . ?
C21 C16 C15 118.2(5) . . ?
C17 C16 C15 121.3(5) . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.0(5) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C20 C19 C18 122.9(5) . . ?
C20 C19 N4 120.0(5) . . ?
C18 C19 N4 116.9(5) . . ?
C19 C20 C21 118.7(6) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C16 C21 C20 119.3(6) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N3 C22 N4 110.2(5) . . ?
N3 C22 H22 124.9 . . ?
N4 C22 H22 124.9 . . ?
N3 C23 C24 130.4(6) . . ?
N3 C23 C28 106.8(5) . . ?
C24 C23 C28 122.6(6) . . ?
C25 C24 C23 117.3(7) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C24 C25 C26 121.4(7) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 115.7(6) . . ?
C26 C27 H27 122.2 . . ?
C28 C27 H27 122.2 . . ?
N4 C28 C23 105.0(5) . . ?
N4 C28 C27 133.5(6) . . ?
C23 C28 C27 121.4(5) . . ?
O5 C29 O6 120.1(5) . . ?
O5 C29 C30 119.9(5) . . ?
O6 C29 C30 120.0(5) . . ?
C31 C30 C35 120.5(5) . . ?
C31 C30 C29 121.3(5) . . ?
C35 C30 C29 118.2(5) . . ?
C30 C31 C32 122.5(5) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C33 116.9(5) . . ?
C31 C32 H32 121.6 . . ?
C33 C32 H32 121.6 . . ?
C34 C33 C32 120.9(5) . . ?
C34 C33 N6 120.4(5) . . ?
C32 C33 N6 118.5(5) . . ?
C33 C34 C35 121.5(5) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C34 C35 C30 117.4(5) . . ?
C34 C35 H35 121.3 . . ?
C30 C35 H35 121.3 . . ?
N5 C36 N6 109.2(5) . . ?
N5 C36 H36 125.4 . . ?
N6 C36 H36 125.4 . . ?
N5 C37 C38 130.4(6) . . ?
N5 C37 C42 106.8(6) . . ?
C38 C37 C42 122.9(6) . . ?
C37 C38 C39 115.5(6) . . ?
C37 C38 H38 122.3 . . ?
C39 C38 H38 122.3 . . ?
C38 C39 C40 123.4(6) . . ?
C38 C39 H39 118.3 . . ?
C40 C39 H39 118.3 . . ?
C41 C40 C39 121.1(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 115.2(6) . . ?
C40 C41 H41 122.4 . . ?
C42 C41 H41 122.4 . . ?
N6 C42 C37 105.2(5) . . ?
N6 C42 C41 132.9(6) . . ?
C37 C42 C41 121.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Er1 O1 C1 -132.4(3) 2 . . . ?
O3 Er1 O1 C1 -57.6(3) 2_545 . . . ?
O1 Er1 O1 C1 -115.2(4) 2_545 . . . ?
O5 Er1 O1 C1 66.4(3) . . . . ?
O4 Er1 O1 C1 139.7(3) . . . . ?
O6 Er1 O1 C1 19.9(4) . . . . ?
O3 Er1 O1 C1 148.7(4) . . . . ?
O2 Er1 O1 C1 -0.2(3) . . . . ?
Er1 Er1 O1 C1 -167.2(4) 2 . . . ?
Er1 Er1 O1 C1 -32.7(4) 2_545 . . . ?
O6 Er1 O1 Er1 34.88(12) 2 . . 2 ?
O3 Er1 O1 Er1 109.61(13) 2_545 . . 2 ?
O1 Er1 O1 Er1 52.0(3) 2_545 . . 2 ?
O5 Er1 O1 Er1 -126.37(13) . . . 2 ?
O4 Er1 O1 Er1 -53.09(18) . . . 2 ?
O6 Er1 O1 Er1 -172.89(11) . . . 2 ?
O3 Er1 O1 Er1 -44.06(12) . . . 2 ?
O2 Er1 O1 Er1 167.0(2) . . . 2 ?
Er1 Er1 O1 Er1 134.55(8) 2_545 . . 2 ?
O6 Er1 O2 C1 49.2(4) 2 . . . ?
O3 Er1 O2 C1 120.7(4) 2_545 . . . ?
O1 Er1 O2 C1 150.7(3) 2_545 . . . ?
O5 Er1 O2 C1 -105.9(4) . . . . ?
O1 Er1 O2 C1 0.2(3) . . . . ?
O4 Er1 O2 C1 -82.9(4) . . . . ?
O6 Er1 O2 C1 -162.9(4) . . . . ?
O3 Er1 O2 C1 -29.3(4) . . . . ?
Er1 Er1 O2 C1 8.7(3) 2 . . . ?
Er1 Er1 O2 C1 160.2(3) 2_545 . . . ?
O6 Er1 O3 C15 107.9(3) 2 . . . ?
O3 Er1 O3 C15 122.0(3) 2_545 . . . ?
O1 Er1 O3 C15 33.1(3) 2_545 . . . ?
O5 Er1 O3 C15 -77.7(3) . . . . ?
O1 Er1 O3 C15 -172.7(3) . . . . ?
O4 Er1 O3 C15 -2.9(3) . . . . ?
O6 Er1 O3 C15 -57.8(3) . . . . ?
O2 Er1 O3 C15 -146.9(3) . . . . ?
Er1 Er1 O3 C15 143.3(3) 2 . . . ?
Er1 Er1 O3 C15 9.4(4) 2_545 . . . ?
O6 Er1 O3 Er1 -35.41(12) 2 . . 2 ?
O3 Er1 O3 Er1 -21.27(13) 2_545 . . 2 ?
O1 Er1 O3 Er1 -110.20(13) 2_545 . . 2 ?
O5 Er1 O3 Er1 138.97(13) . . . 2 ?
O1 Er1 O3 Er1 43.96(12) . . . 2 ?
O4 Er1 O3 Er1 -146.2(2) . . . 2 ?
O6 Er1 O3 Er1 158.84(12) . . . 2 ?
O2 Er1 O3 Er1 69.78(15) . . . 2 ?
Er1 Er1 O3 Er1 -133.87(15) 2_545 . . 2 ?
O6 Er1 O4 C15 -60.9(3) 2 . . . ?
O3 Er1 O4 C15 -140.8(3) 2_545 . . . ?
O1 Er1 O4 C15 -143.2(4) 2_545 . . . ?
O5 Er1 O4 C15 97.4(3) . . . . ?
O1 Er1 O4 C15 13.2(4) . . . . ?
O6 Er1 O4 C15 147.9(3) . . . . ?
O3 Er1 O4 C15 3.1(3) . . . . ?
O2 Er1 O4 C15 74.5(4) . . . . ?
Er1 Er1 O4 C15 -18.3(3) 2 . . . ?
Er1 Er1 O4 C15 -171.8(3) 2_545 . . . ?
O6 Er1 O5 C29 175.6(3) 2 . . . ?
O3 Er1 O5 C29 -28.9(3) 2_545 . . . ?
O1 Er1 O5 C29 46.3(3) 2_545 . . . ?
O1 Er1 O5 C29 -134.4(3) . . . . ?
O4 Er1 O5 C29 109.0(3) . . . . ?
O6 Er1 O5 C29 -0.9(3) . . . . ?
O3 Er1 O5 C29 162.2(3) . . . . ?
O2 Er1 O5 C29 -84.7(3) . . . . ?
Er1 Er1 O5 C29 -169.7(3) 2 . . . ?
Er1 Er1 O5 C29 6.5(3) 2_545 . . . ?
O6 Er1 O6 C29 -176.4(3) 2 . . . ?
O3 Er1 O6 C29 156.4(3) 2_545 . . . ?
O1 Er1 O6 C29 -133.3(3) 2_545 . . . ?
O5 Er1 O6 C29 0.8(3) . . . . ?
O1 Er1 O6 C29 63.6(3) . . . . ?
O4 Er1 O6 C29 -64.7(3) . . . . ?
O3 Er1 O6 C29 -23.6(3) . . . . ?
O2 Er1 O6 C29 80.0(3) . . . . ?
Er1 Er1 O6 C29 45.0(5) 2 . . . ?
Er1 Er1 O6 C29 -167.8(3) 2_545 . . . ?
O6 Er1 O6 Er1 -8.64(8) 2 . . 2_545 ?
O3 Er1 O6 Er1 -35.79(12) 2_545 . . 2_545 ?
O1 Er1 O6 Er1 34.49(12) 2_545 . . 2_545 ?
O5 Er1 O6 Er1 168.63(18) . . . 2_545 ?
O1 Er1 O6 Er1 -128.58(13) . . . 2_545 ?
O4 Er1 O6 Er1 103.05(14) . . . 2_545 ?
O3 Er1 O6 Er1 144.15(13) . . . 2_545 ?
O2 Er1 O6 Er1 -112.21(14) . . . 2_545 ?
Er1 Er1 O6 Er1 -147.2(3) 2 . . 2_545 ?
Er1 O2 C1 O1 -0.4(5) . . . . ?
Er1 O2 C1 C2 -179.9(5) . . . . ?
Er1 O1 C1 O2 -133.5(9) 2 . . . ?
Er1 O1 C1 O2 0.4(6) . . . . ?
Er1 O1 C1 C2 46.0(14) 2 . . . ?
Er1 O1 C1 C2 179.9(5) . . . . ?
O2 C1 C2 C7 -163.8(6) . . . . ?
O1 C1 C2 C7 16.7(9) . . . . ?
O2 C1 C2 C3 20.0(9) . . . . ?
O1 C1 C2 C3 -159.5(6) . . . . ?
C7 C2 C3 C4 0.3(9) . . . . ?
C1 C2 C3 C4 176.7(6) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
C3 C4 C5 N1 -177.0(6) . . . . ?
C8 N1 C5 C4 159.3(8) . . . . ?
C10 N1 C5 C4 -20.0(13) . . . . ?
C8 N1 C5 C6 -15.6(11) . . . . ?
C10 N1 C5 C6 165.1(8) . . . . ?
C4 C5 C6 C7 2.3(10) . . . . ?
N1 C5 C6 C7 177.2(6) . . . . ?
C5 C6 C7 C2 -1.0(10) . . . . ?
C3 C2 C7 C6 -0.3(10) . . . . ?
C1 C2 C7 C6 -176.5(6) . . . . ?
C10 N1 C8 N2 5.2(14) . . . . ?
C5 N1 C8 N2 -174.2(10) . . . . ?
C9 N2 C8 N1 -7.8(14) . . . . ?
C8 N1 C10 C9 0.4(7) . . . . ?
C5 N1 C10 C9 179.7(8) . . . . ?
C8 N1 C10 C11 178.4(8) . . . . ?
C5 N1 C10 C11 -2.3(15) . . . . ?
C12 C11 C10 N1 -177.7(10) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C8 N2 C9 C10 7.8(11) . . . . ?
C8 N2 C9 C14 -176.5(7) . . . . ?
N1 C10 C9 N2 -5.8(8) . . . . ?
C11 C10 C9 N2 175.7(9) . . . . ?
N1 C10 C9 C14 178.5(6) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
N2 C9 C14 C13 -175.6(9) . . . . ?
C10 C9 C14 C13 0.0 . . . . ?
C9 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 C11 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
Er1 O4 C15 O3 -5.3(5) . . . . ?
Er1 O4 C15 C16 173.9(5) . . . . ?
Er1 O3 C15 O4 107.0(6) 2 . . . ?
Er1 O3 C15 O4 5.2(5) . . . . ?
Er1 O3 C15 C16 -72.2(7) 2 . . . ?
Er1 O3 C15 C16 -174.1(5) . . . . ?
O4 C15 C16 C21 -15.8(9) . . . . ?
O3 C15 C16 C21 163.4(6) . . . . ?
O4 C15 C16 C17 170.2(6) . . . . ?
O3 C15 C16 C17 -10.6(9) . . . . ?
C21 C16 C17 C18 -2.2(10) . . . . ?
C15 C16 C17 C18 171.7(6) . . . . ?
C16 C17 C18 C19 0.9(9) . . . . ?
C17 C18 C19 C20 -0.3(10) . . . . ?
C17 C18 C19 N4 -174.7(6) . . . . ?
C22 N4 C19 C20 -157.7(7) . . . . ?
C28 N4 C19 C20 12.6(11) . . . . ?
C22 N4 C19 C18 16.8(9) . . . . ?
C28 N4 C19 C18 -172.9(7) . . . . ?
C18 C19 C20 C21 1.0(11) . . . . ?
N4 C19 C20 C21 175.2(6) . . . . ?
C17 C16 C21 C20 2.9(10) . . . . ?
C15 C16 C21 C20 -171.2(6) . . . . ?
C19 C20 C21 C16 -2.3(10) . . . . ?
C23 N3 C22 N4 -3.5(9) . . . . ?
C28 N4 C22 N3 2.7(8) . . . . ?
C19 N4 C22 N3 175.0(6) . . . . ?
C22 N3 C23 C24 177.8(8) . . . . ?
C22 N3 C23 C28 2.9(9) . . . . ?
N3 C23 C24 C25 -176.6(9) . . . . ?
C28 C23 C24 C25 -2.3(13) . . . . ?
C23 C24 C25 C26 4.8(15) . . . . ?
C24 C25 C26 C27 -6.1(17) . . . . ?
C25 C26 C27 C28 4.2(15) . . . . ?
C22 N4 C28 C23 -0.9(8) . . . . ?
C19 N4 C28 C23 -172.2(7) . . . . ?
C22 N4 C28 C27 -177.7(8) . . . . ?
C19 N4 C28 C27 11.0(13) . . . . ?
N3 C23 C28 N4 -1.1(8) . . . . ?
C24 C23 C28 N4 -176.5(7) . . . . ?
N3 C23 C28 C27 176.2(7) . . . . ?
C24 C23 C28 C27 0.7(12) . . . . ?
C26 C27 C28 N4 174.6(9) . . . . ?
C26 C27 C28 C23 -1.7(12) . . . . ?
Er1 O5 C29 O6 1.6(5) . . . . ?
Er1 O5 C29 C30 -178.5(4) . . . . ?
Er1 O6 C29 O5 -120.9(12) 2_545 . . . ?
Er1 O6 C29 O5 -1.5(5) . . . . ?
Er1 O6 C29 C30 59.2(15) 2_545 . . . ?
Er1 O6 C29 C30 178.5(4) . . . . ?
O5 C29 C30 C31 5.1(8) . . . . ?
O6 C29 C30 C31 -175.0(5) . . . . ?
O5 C29 C30 C35 -172.8(5) . . . . ?
O6 C29 C30 C35 7.1(7) . . . . ?
C35 C30 C31 C32 -0.8(8) . . . . ?
C29 C30 C31 C32 -178.6(5) . . . . ?
C30 C31 C32 C33 4.6(8) . . . . ?
C31 C32 C33 C34 -4.4(8) . . . . ?
C31 C32 C33 N6 179.4(5) . . . . ?
C36 N6 C33 C34 -27.2(8) . . . . ?
C42 N6 C33 C34 153.0(6) . . . . ?
C36 N6 C33 C32 149.0(6) . . . . ?
C42 N6 C33 C32 -30.8(9) . . . . ?
C32 C33 C34 C35 0.3(9) . . . . ?
N6 C33 C34 C35 176.4(5) . . . . ?
C33 C34 C35 C30 3.6(8) . . . . ?
C31 C30 C35 C34 -3.4(8) . . . . ?
C29 C30 C35 C34 174.5(5) . . . . ?
C37 N5 C36 N6 0.0(8) . . . . ?
C42 N6 C36 N5 0.1(7) . . . . ?
C33 N6 C36 N5 -179.7(5) . . . . ?
C36 N5 C37 C38 -179.6(7) . . . . ?
C36 N5 C37 C42 -0.1(8) . . . . ?
N5 C37 C38 C39 177.3(7) . . . . ?
C42 C37 C38 C39 -2.2(10) . . . . ?
C37 C38 C39 C40 1.9(10) . . . . ?
C38 C39 C40 C41 -2.8(10) . . . . ?
C39 C40 C41 C42 3.5(9) . . . . ?
C36 N6 C42 C37 -0.2(7) . . . . ?
C33 N6 C42 C37 179.6(6) . . . . ?
C36 N6 C42 C41 175.6(6) . . . . ?
C33 N6 C42 C41 -4.6(11) . . . . ?
N5 C37 C42 N6 0.2(7) . . . . ?
C38 C37 C42 N6 179.7(6) . . . . ?
N5 C37 C42 C41 -176.2(6) . . . . ?
C38 C37 C42 C41 3.4(10) . . . . ?
C40 C41 C42 N6 -179.1(6) . . . . ?
C40 C41 C42 C37 -3.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.83
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.186
_database_code_depnum_ccdc_archive 'CCDC 979005'
################## END ######################


data_CCDC_979006(2)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H18 N4 O4 Zn'
_chemical_formula_weight         539.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.359(3)
_cell_length_b                   14.308(6)
_cell_length_c                   18.162(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.87(2)
_cell_angle_gamma                90.00
_cell_volume                     2330.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    668
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      17.82

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9286
_diffrn_reflns_av_R_equivalents  0.1174
_diffrn_reflns_av_sigmaI/netI    0.2040
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         24.27
_reflns_number_total             3403
_reflns_number_gt                1317
_reflns_threshold_expression     >2sigma(I)

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

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3403
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1330
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.19509(9) 0.51356(5) 0.82453(6) 0.0423(3) Uani 1 1 d . . .
O1 O 0.0058(8) 0.5850(6) 0.7828(7) 0.138(4) Uani 1 1 d . . .
O2 O 0.1284(7) 0.5378(4) 0.9265(7) 0.113(3) Uani 1 1 d . . .
O3 O 0.3591(5) 0.4255(4) 0.8974(4) 0.0599(15) Uani 1 1 d . . .
O4 O 0.2276(6) 0.3041(4) 0.8879(4) 0.0687(17) Uani 1 1 d . . .
N1 N -0.4871(6) 0.6679(4) 0.8354(4) 0.0359(14) Uani 1 1 d . . .
N2 N -0.6793(6) 0.6189(4) 0.8289(4) 0.0408(14) Uani 1 1 d . . .
N3 N 0.8719(6) 0.1197(4) 1.0730(4) 0.0459(15) Uani 1 1 d . . .
N4 N 1.0686(6) 0.0434(4) 1.1918(4) 0.0471(16) Uani 1 1 d . . .
C1 C 0.0185(12) 0.5771(7) 0.8539(11) 0.088(4) Uani 1 1 d . . .
C2 C -0.1075(9) 0.6121(5) 0.8556(8) 0.058(2) Uani 1 1 d . . .
C3 C -0.1005(8) 0.6060(5) 0.9324(6) 0.054(2) Uani 1 1 d . . .
H3 H -0.0126 0.5866 0.9887 0.065 Uiso 1 1 calc R . .
C4 C -0.2237(8) 0.6283(5) 0.9280(6) 0.050(2) Uani 1 1 d . . .
H4 H -0.2185 0.6239 0.9810 0.060 Uiso 1 1 calc R . .
C5 C -0.3522(7) 0.6566(4) 0.8454(5) 0.0380(17) Uani 1 1 d . . .
C6 C -0.3591(9) 0.6666(6) 0.7665(6) 0.059(2) Uani 1 1 d . . .
H6 H -0.4462 0.6866 0.7102 0.070 Uiso 1 1 calc R . .
C7 C -0.2337(9) 0.6460(6) 0.7740(7) 0.063(2) Uani 1 1 d . . .
H7 H -0.2347 0.6553 0.7230 0.076 Uiso 1 1 calc R . .
C8 C -0.5429(7) 0.6012(5) 0.8593(5) 0.0436(19) Uani 1 1 d . . .
H8 H -0.4898 0.5482 0.8937 0.052 Uiso 1 1 calc R . .
C9 C -0.5996(7) 0.7348(5) 0.7837(5) 0.0389(17) Uani 1 1 d . . .
C10 C -0.6042(8) 0.8182(5) 0.7443(5) 0.052(2) Uani 1 1 d . . .
H10 H -0.5233 0.8394 0.7480 0.062 Uiso 1 1 calc R . .
C11 C -0.7374(9) 0.8696(5) 0.6981(6) 0.053(2) Uani 1 1 d . . .
H11 H -0.7453 0.9260 0.6700 0.064 Uiso 1 1 calc R . .
C12 C -0.8571(8) 0.8382(5) 0.6934(6) 0.054(2) Uani 1 1 d . . .
H12 H -0.9446 0.8731 0.6612 0.065 Uiso 1 1 calc R . .
C13 C -0.8480(7) 0.7552(5) 0.7363(5) 0.0436(18) Uani 1 1 d . . .
H13 H -0.9277 0.7351 0.7344 0.052 Uiso 1 1 calc R . .
C14 C -0.7178(7) 0.7026(5) 0.7821(5) 0.0363(17) Uani 1 1 d . . .
C15 C 0.3415(8) 0.3388(6) 0.9070(5) 0.052(2) Uani 1 1 d . . .
C16 C 0.4786(7) 0.2793(5) 0.9475(5) 0.0409(17) Uani 1 1 d . . .
C17 C 0.6013(8) 0.3131(5) 0.9575(5) 0.0478(19) Uani 1 1 d . . .
H17 H 0.5990 0.3742 0.9391 0.057 Uiso 1 1 calc R . .
C18 C 0.7268(7) 0.2604(5) 0.9935(5) 0.0446(18) Uani 1 1 d . . .
H18 H 0.8055 0.2848 0.9966 0.054 Uiso 1 1 calc R . .
C19 C 0.7359(8) 0.1713(5) 1.0251(5) 0.0443(19) Uani 1 1 d . . .
C20 C 0.6140(8) 0.1339(5) 1.0156(5) 0.051(2) Uani 1 1 d . . .
H20 H 0.6171 0.0728 1.0341 0.061 Uiso 1 1 calc R . .
C21 C 0.4885(8) 0.1880(5) 0.9785(5) 0.055(2) Uani 1 1 d . . .
H21 H 0.4087 0.1632 0.9739 0.067 Uiso 1 1 calc R . .
C22 C 0.9344(8) 0.0736(5) 1.1544(5) 0.0475(19) Uani 1 1 d . . .
H22 H 0.8865 0.0644 1.1808 0.057 Uiso 1 1 calc R . .
C23 C 0.9793(8) 0.1192(5) 1.0567(5) 0.0427(18) Uani 1 1 d . . .
C24 C 0.9766(9) 0.1533(5) 0.9857(5) 0.051(2) Uani 1 1 d . . .
H24 H 0.8941 0.1846 0.9352 0.061 Uiso 1 1 calc R . .
C25 C 1.1056(10) 0.1384(6) 0.9933(6) 0.067(2) Uani 1 1 d . . .
H25 H 1.1092 0.1612 0.9467 0.081 Uiso 1 1 calc R . .
C26 C 1.2283(9) 0.0908(5) 1.0681(7) 0.058(2) Uani 1 1 d . . .
H26 H 1.3120 0.0824 1.0708 0.070 Uiso 1 1 calc R . .
C27 C 1.2275(8) 0.0557(5) 1.1384(6) 0.051(2) Uani 1 1 d . . .
H27 H 1.3085 0.0231 1.1885 0.062 Uiso 1 1 calc R . .
C28 C 1.0999(7) 0.0716(5) 1.1307(5) 0.0434(18) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.945(5) . ?
Zn1 N2 2.044(5) 1_655 ?
Zn1 O1 2.059(8) . ?
Zn1 N4 2.071(6) 4_465 ?
Zn1 O2 2.417(8) . ?
O1 C1 1.214(14) . ?
O2 C1 1.261(14) . ?
O3 C15 1.284(8) . ?
O4 C15 1.222(8) . ?
N1 C8 1.356(8) . ?
N1 C9 1.399(8) . ?
N1 C5 1.437(7) . ?
N2 C8 1.312(7) . ?
N2 C14 1.374(8) . ?
N2 Zn1 2.044(5) 1_455 ?
N3 C22 1.355(9) . ?
N3 C23 1.421(8) . ?
N3 C19 1.428(8) . ?
N4 C22 1.304(8) . ?
N4 C28 1.415(8) . ?
N4 Zn1 2.071(6) 4_666 ?
C1 C2 1.535(11) . ?
C2 C3 1.350(11) . ?
C2 C7 1.371(12) . ?
C3 C4 1.389(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(10) . ?
C6 C7 1.377(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.375(9) . ?
C9 C14 1.403(8) . ?
C10 C11 1.405(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(8) . ?
C13 H13 0.9300 . ?
C15 C16 1.511(9) . ?
C16 C17 1.378(9) . ?
C16 C21 1.399(9) . ?
C17 C18 1.373(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(9) . ?
C20 C21 1.380(9) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.362(9) . ?
C23 C28 1.374(9) . ?
C24 C25 1.402(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(9) . ?
C27 H27 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 N2 95.6(2) . 1_655 ?
O3 Zn1 O1 156.9(3) . . ?
N2 Zn1 O1 101.2(3) 1_655 . ?
O3 Zn1 N4 103.1(2) . 4_465 ?
N2 Zn1 N4 107.7(2) 1_655 4_465 ?
O1 Zn1 N4 86.8(3) . 4_465 ?
O3 Zn1 O2 101.0(2) . . ?
N2 Zn1 O2 113.8(2) 1_655 . ?
O1 Zn1 O2 57.6(3) . . ?
N4 Zn1 O2 128.9(2) 4_465 . ?
C1 O1 Zn1 98.4(9) . . ?
C1 O2 Zn1 80.7(7) . . ?
C15 O3 Zn1 123.6(4) . . ?
C8 N1 C9 106.4(5) . . ?
C8 N1 C5 123.5(5) . . ?
C9 N1 C5 128.7(5) . . ?
C8 N2 C14 105.9(5) . . ?
C8 N2 Zn1 119.3(5) . 1_455 ?
C14 N2 Zn1 132.0(4) . 1_455 ?
C22 N3 C23 106.4(6) . . ?
C22 N3 C19 124.3(6) . . ?
C23 N3 C19 128.5(6) . . ?
C22 N4 C28 105.9(6) . . ?
C22 N4 Zn1 119.4(5) . 4_666 ?
C28 N4 Zn1 134.1(4) . 4_666 ?
O1 C1 O2 123.3(10) . . ?
O1 C1 C2 119.2(12) . . ?
O2 C1 C2 117.4(12) . . ?
C3 C2 C7 119.9(7) . . ?
C3 C2 C1 122.4(10) . . ?
C7 C2 C1 117.6(10) . . ?
C2 C3 C4 120.5(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 N1 120.8(6) . . ?
C6 C5 N1 118.4(7) . . ?
C7 C6 C5 118.4(8) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C2 C7 C6 120.9(8) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
N2 C8 N1 113.1(6) . . ?
N2 C8 H8 123.5 . . ?
N1 C8 H8 123.5 . . ?
C10 C9 N1 132.0(6) . . ?
C10 C9 C14 122.9(6) . . ?
N1 C9 C14 104.9(6) . . ?
C9 C10 C11 116.6(7) . . ?
C9 C10 H10 121.7 . . ?
C11 C10 H10 121.7 . . ?
C12 C11 C10 121.6(7) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 120.7(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 118.9(6) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N2 C14 C13 131.2(6) . . ?
N2 C14 C9 109.6(5) . . ?
C13 C14 C9 119.2(7) . . ?
O4 C15 O3 125.5(7) . . ?
O4 C15 C16 120.3(7) . . ?
O3 C15 C16 114.2(7) . . ?
C17 C16 C21 116.7(6) . . ?
C17 C16 C15 121.5(7) . . ?
C21 C16 C15 121.8(7) . . ?
C18 C17 C16 122.7(7) . . ?
C18 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.3(6) . . ?
C18 C19 N3 120.6(6) . . ?
C20 C19 N3 119.9(6) . . ?
C21 C20 C19 119.7(7) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C16 121.6(7) . . ?
C20 C21 H21 119.2 . . ?
C16 C21 H21 119.2 . . ?
N4 C22 N3 113.0(6) . . ?
N4 C22 H22 123.5 . . ?
N3 C22 H22 123.5 . . ?
C24 C23 C28 122.3(7) . . ?
C24 C23 N3 132.2(7) . . ?
C28 C23 N3 105.5(6) . . ?
C23 C24 C25 116.0(7) . . ?
C23 C24 H24 122.0 . . ?
C25 C24 H24 122.0 . . ?
C26 C25 C24 122.1(7) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 116.7(8) . . ?
C26 C27 H27 121.7 . . ?
C28 C27 H27 121.7 . . ?
C23 C28 C27 122.1(7) . . ?
C23 C28 N4 109.2(6) . . ?
C27 C28 N4 128.7(7) . . ?

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
O3 Zn1 O1 C1 23.0(10) . . . . ?
N2 Zn1 O1 C1 -112.7(6) 1_655 . . . ?
N4 Zn1 O1 C1 139.8(6) 4_465 . . . ?
O2 Zn1 O1 C1 -1.5(6) . . . . ?
O3 Zn1 O2 C1 -169.0(5) . . . . ?
N2 Zn1 O2 C1 89.8(6) 1_655 . . . ?
O1 Zn1 O2 C1 1.4(5) . . . . ?
N4 Zn1 O2 C1 -51.9(6) 4_465 . . . ?
N2 Zn1 O3 C15 -169.9(6) 1_655 . . . ?
O1 Zn1 O3 C15 53.5(9) . . . . ?
N4 Zn1 O3 C15 -60.2(6) 4_465 . . . ?
O2 Zn1 O3 C15 74.4(6) . . . . ?
Zn1 O1 C1 O2 2.9(11) . . . . ?
Zn1 O1 C1 C2 -174.2(6) . . . . ?
Zn1 O2 C1 O1 -2.5(9) . . . . ?
Zn1 O2 C1 C2 174.6(7) . . . . ?
O1 C1 C2 C3 -179.7(8) . . . . ?
O2 C1 C2 C3 3.1(12) . . . . ?
O1 C1 C2 C7 3.8(12) . . . . ?
O2 C1 C2 C7 -173.4(8) . . . . ?
C7 C2 C3 C4 4.0(11) . . . . ?
C1 C2 C3 C4 -172.4(7) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 C6 -2.3(11) . . . . ?
C3 C4 C5 N1 171.5(6) . . . . ?
C8 N1 C5 C4 -51.3(10) . . . . ?
C9 N1 C5 C4 144.0(7) . . . . ?
C8 N1 C5 C6 122.7(8) . . . . ?
C9 N1 C5 C6 -42.1(10) . . . . ?
C4 C5 C6 C7 0.8(11) . . . . ?
N1 C5 C6 C7 -173.2(7) . . . . ?
C3 C2 C7 C6 -5.7(12) . . . . ?
C1 C2 C7 C6 170.9(7) . . . . ?
C5 C6 C7 C2 3.2(12) . . . . ?
C14 N2 C8 N1 -0.3(8) . . . . ?
Zn1 N2 C8 N1 163.1(4) 1_455 . . . ?
C9 N1 C8 N2 -0.6(8) . . . . ?
C5 N1 C8 N2 -168.2(6) . . . . ?
C8 N1 C9 C10 177.9(8) . . . . ?
C5 N1 C9 C10 -15.4(13) . . . . ?
C8 N1 C9 C14 1.2(7) . . . . ?
C5 N1 C9 C14 167.9(6) . . . . ?
N1 C9 C10 C11 -178.6(7) . . . . ?
C14 C9 C10 C11 -2.4(11) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C10 C11 C12 C13 1.4(12) . . . . ?
C11 C12 C13 C14 -1.7(11) . . . . ?
C8 N2 C14 C13 -179.6(7) . . . . ?
Zn1 N2 C14 C13 20.0(11) 1_455 . . . ?
C8 N2 C14 C9 1.0(8) . . . . ?
Zn1 N2 C14 C9 -159.3(5) 1_455 . . . ?
C12 C13 C14 N2 -179.3(7) . . . . ?
C12 C13 C14 C9 0.0(10) . . . . ?
C10 C9 C14 N2 -178.5(7) . . . . ?
N1 C9 C14 N2 -1.4(8) . . . . ?
C10 C9 C14 C13 2.1(11) . . . . ?
N1 C9 C14 C13 179.2(6) . . . . ?
Zn1 O3 C15 O4 -14.6(11) . . . . ?
Zn1 O3 C15 C16 166.8(4) . . . . ?
O4 C15 C16 C17 170.8(7) . . . . ?
O3 C15 C16 C17 -10.5(11) . . . . ?
O4 C15 C16 C21 -10.5(11) . . . . ?
O3 C15 C16 C21 168.1(7) . . . . ?
C21 C16 C17 C18 1.7(11) . . . . ?
C15 C16 C17 C18 -179.6(7) . . . . ?
C16 C17 C18 C19 -2.8(12) . . . . ?
C17 C18 C19 C20 3.4(11) . . . . ?
C17 C18 C19 N3 -172.3(7) . . . . ?
C22 N3 C19 C18 131.8(8) . . . . ?
C23 N3 C19 C18 -36.0(11) . . . . ?
C22 N3 C19 C20 -43.8(10) . . . . ?
C23 N3 C19 C20 148.3(7) . . . . ?
C18 C19 C20 C21 -2.9(11) . . . . ?
N3 C19 C20 C21 172.9(6) . . . . ?
C19 C20 C21 C16 1.8(12) . . . . ?
C17 C16 C21 C20 -1.2(11) . . . . ?
C15 C16 C21 C20 -179.9(7) . . . . ?
C28 N4 C22 N3 0.1(8) . . . . ?
Zn1 N4 C22 N3 172.0(5) 4_666 . . . ?
C23 N3 C22 N4 -0.2(8) . . . . ?
C19 N3 C22 N4 -170.4(6) . . . . ?
C22 N3 C23 C24 178.7(8) . . . . ?
C19 N3 C23 C24 -11.8(12) . . . . ?
C22 N3 C23 C28 0.3(7) . . . . ?
C19 N3 C23 C28 169.9(7) . . . . ?
C28 C23 C24 C25 -1.1(11) . . . . ?
N3 C23 C24 C25 -179.2(7) . . . . ?
C23 C24 C25 C26 0.7(12) . . . . ?
C24 C25 C26 C27 0.2(13) . . . . ?
C25 C26 C27 C28 -0.8(11) . . . . ?
C24 C23 C28 C27 0.5(11) . . . . ?
N3 C23 C28 C27 179.1(6) . . . . ?
C24 C23 C28 N4 -178.8(6) . . . . ?
N3 C23 C28 N4 -0.2(8) . . . . ?
C26 C27 C28 C23 0.5(10) . . . . ?
C26 C27 C28 N4 179.6(7) . . . . ?
C22 N4 C28 C23 0.1(8) . . . . ?
Zn1 N4 C28 C23 -170.1(5) 4_666 . . . ?
C22 N4 C28 C27 -179.2(7) . . . . ?
Zn1 N4 C28 C27 10.7(11) 4_666 . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        24.27
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 979006'
###################### END ###################


data_CCDC_979007(3)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H72 Cl6 Er4 N8 O44 Zn'
_chemical_formula_weight         2508.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I41/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   18.8840(17)
_cell_length_b                   18.8840(17)
_cell_length_c                   22.448(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8005.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1354
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      17.09

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4880
_exptl_absorpt_coefficient_mu    4.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4081
_exptl_absorpt_correction_T_max  0.6232
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20704
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         25.24
_reflns_number_total             3622
_reflns_number_gt                2163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0645P)²+58.0925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3622
_refine_ls_number_parameters     294
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1690
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.09774(3) 0.23591(3) 0.18383(3) 0.0467(3) Uani 1 1 d DU . .
Zn1 Zn 0.5000 0.7500 0.1250 0.0378(7) Uani 1 4 d S . .
Cl1 Cl 0.0285(3) 0.5087(3) 0.2546(3) 0.0936(16) Uani 1 1 d . . .
Cl2 Cl 0.3617(16) 0.2877(15) 0.1289(10) 0.270(13) Uani 0.50 1 d P . .
O1 O 0.1646(6) 0.3324(6) 0.1682(6) 0.084(3) Uani 1 1 d U . .
O2 O 0.1188(7) 0.3922(6) 0.0943(6) 0.088(4) Uani 1 1 d . . .
O3 O 0.2250(14) 0.2210(16) 0.1493(12) 0.225(8) Uani 1 1 d DU . .
H3A H 0.229(7) 0.259(9) 0.129(15) 0.338 Uiso 1 1 d D . .
H3B H 0.220(5) 0.184(11) 0.128(14) 0.338 Uiso 1 1 d D . .
O4 O 0.0707(5) 0.2403(5) 0.0812(5) 0.048(2) Uani 1 1 d DU . .
O5 O 0.1805(12) 0.2226(11) 0.2588(10) 0.190(7) Uani 1 1 d U . .
O6 O 0.0782(12) 0.2989(13) 0.2800(10) 0.197(7) Uani 1 1 d DU . .
H6A H 0.073(19) 0.342(4) 0.2687(17) 0.295 Uiso 1 1 d D . .
H6B H 0.117(8) 0.291(16) 0.298(6) 0.295 Uiso 1 1 d D . .
O7 O 0.0704(11) 0.1795(13) 0.2747(8) 0.194(8) Uani 1 1 d DU . .
H7A H 0.0260(13) 0.175(16) 0.280(7) 0.291 Uiso 1 1 d D . .
H7B H 0.095(12) 0.142(10) 0.280(7) 0.291 Uiso 1 1 d D . .
O8 O 0.0570(19) 0.4489(11) 0.2702(13) 0.260(15) Uani 1 1 d . . .
O9 O -0.0355(14) 0.510(2) 0.2314(13) 0.35(3) Uani 1 1 d . . .
O10 O 0.0246(14) 0.5451(13) 0.3038(12) 0.213(11) Uani 1 1 d . . .
O11 O 0.0768(13) 0.5429(15) 0.2222(12) 0.240(13) Uani 1 1 d . . .
N1 N 0.3453(6) 0.6165(6) 0.1876(6) 0.053(3) Uani 1 1 d . . .
N2 N 0.4249(5) 0.6992(5) 0.1717(5) 0.047(3) Uani 1 1 d . . .
C1 C 0.1617(9) 0.3849(9) 0.1357(9) 0.066(5) Uani 1 1 d . . .
C2 C 0.2122(8) 0.4463(9) 0.1496(9) 0.070(5) Uani 1 1 d . . .
C3 C 0.2092(11) 0.5053(10) 0.1144(9) 0.102(8) Uani 1 1 d . . .
H3 H 0.1777 0.5082 0.0826 0.153 Uiso 1 1 calc R . .
C4 C 0.2563(11) 0.5626(9) 0.1282(11) 0.106(7) Uani 1 1 d . . .
H4 H 0.2574 0.6028 0.1043 0.159 Uiso 1 1 calc R . .
C5 C 0.2995(7) 0.5575(8) 0.1767(7) 0.054(4) Uani 1 1 d . . .
C6 C 0.3019(10) 0.4993(9) 0.2100(9) 0.099(7) Uani 1 1 d . . .
H6 H 0.3328 0.4958 0.2421 0.149 Uiso 1 1 calc R . .
C7 C 0.2565(10) 0.4435(10) 0.1952(9) 0.096(7) Uani 1 1 d . . .
H7 H 0.2575 0.4027 0.2184 0.144 Uiso 1 1 calc R . .
C8 C 0.3961(7) 0.6414(7) 0.1512(7) 0.053(4) Uani 1 1 d . . .
H8 H 0.4091 0.6199 0.1155 0.079 Uiso 1 1 calc R . .
C9 C 0.3406(8) 0.6637(9) 0.2353(8) 0.067(5) Uani 1 1 d . . .
C10 C 0.2968(10) 0.6609(12) 0.2854(8) 0.099(7) Uani 1 1 d . . .
H10 H 0.2634 0.6255 0.2918 0.148 Uiso 1 1 calc R . .
C11 C 0.3083(14) 0.7163(15) 0.3243(11) 0.143(12) Uani 1 1 d . . .
H11 H 0.2821 0.7174 0.3594 0.214 Uiso 1 1 calc R . .
C12 C 0.3574(14) 0.7715(14) 0.3143(11) 0.142(11) Uani 1 1 d . . .
H12 H 0.3606 0.8082 0.3417 0.213 Uiso 1 1 calc R . .
C13 C 0.4016(10) 0.7723(10) 0.2637(9) 0.090(6) Uani 1 1 d . . .
H13 H 0.4345 0.8080 0.2567 0.135 Uiso 1 1 calc R . .
C14 C 0.3921(8) 0.7147(7) 0.2244(7) 0.051(4) Uani 1 1 d U . .
H4A H 0.100(6) 0.213(7) 0.068(6) 0.077 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2 2.239(12) 14 ?
Er1 O1 2.245(11) . ?
Er1 O5 2.310(16) . ?
Er1 O4 2.318(8) 14 ?
Er1 O4 2.332(9) 12_666 ?
Er1 O7 2.359(19) . ?
Er1 O4 2.361(10) . ?
Er1 O6 2.49(2) . ?
Er1 O3 2.54(3) . ?
Er1 Er1 3.7298(12) 7_454 ?
Er1 Er1 3.7325(11) 14 ?
Er1 Er1 3.7326(11) 12_666 ?
Zn1 N2 2.006(10) 7_564 ?
Zn1 N2 2.006(10) 12_766 ?
Zn1 N2 2.006(10) 14_565 ?
Zn1 N2 2.006(10) . ?
Cl1 O8 1.30(2) . ?
Cl1 O10 1.30(2) . ?
Cl1 O9 1.32(2) . ?
Cl1 O11 1.33(2) . ?
O1 C1 1.231(19) . ?
O2 C1 1.24(2) . ?
O2 Er1 2.239(12) 12_666 ?
O3 H3A 0.851(10) . ?
O3 H3B 0.851(10) . ?
O4 Er1 2.318(8) 12_666 ?
O4 Er1 2.332(9) 14 ?
O4 H4A 0.819(11) . ?
O6 H6A 0.851(11) . ?
O6 H6B 0.852(11) . ?
O7 H7A 0.851(11) . ?
O7 H7B 0.851(11) . ?
N1 C8 1.345(17) . ?
N1 C9 1.397(19) . ?
N1 C5 1.432(17) . ?
N2 C8 1.304(15) . ?
N2 C14 1.367(17) . ?
C1 C2 1.53(2) . ?
C2 C7 1.32(2) . ?
C2 C3 1.37(2) . ?
C3 C4 1.43(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.33(2) . ?
C6 C7 1.40(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.392(19) . ?
C9 C10 1.40(2) . ?
C10 C11 1.38(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.41(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.41(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.41(2) . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O1 117.5(5) 14 . ?
O2 Er1 O5 81.7(6) 14 . ?
O1 Er1 O5 79.7(6) . . ?
O2 Er1 O4 83.1(4) 14 14 ?
O1 Er1 O4 147.6(4) . 14 ?
O5 Er1 O4 130.4(7) . 14 ?
O2 Er1 O4 146.4(4) 14 12_666 ?
O1 Er1 O4 79.7(4) . 12_666 ?
O5 Er1 O4 131.5(6) . 12_666 ?
O4 Er1 O4 70.8(4) 14 12_666 ?
O2 Er1 O7 85.8(7) 14 . ?
O1 Er1 O7 128.6(6) . . ?
O5 Er1 O7 57.9(8) . . ?
O4 Er1 O7 74.1(5) 14 . ?
O4 Er1 O7 106.2(7) 12_666 . ?
O2 Er1 O4 80.6(4) 14 . ?
O1 Er1 O4 86.6(4) . . ?
O5 Er1 O4 149.4(7) . . ?
O4 Er1 O4 71.6(4) 14 . ?
O4 Er1 O4 71.4(4) 12_666 . ?
O7 Er1 O4 144.3(5) . . ?
O2 Er1 O6 136.1(6) 14 . ?
O1 Er1 O6 80.3(6) . . ?
O5 Er1 O6 61.4(8) . . ?
O4 Er1 O6 102.5(6) 14 . ?
O4 Er1 O6 72.1(6) 12_666 . ?
O7 Er1 O6 55.5(8) . . ?
O4 Er1 O6 142.8(6) . . ?
O2 Er1 O3 57.4(8) 14 . ?
O1 Er1 O3 60.7(8) . . ?
O5 Er1 O3 64.5(9) . . ?
O4 Er1 O3 137.1(7) 14 . ?
O4 Er1 O3 134.9(7) 12_666 . ?
O7 Er1 O3 114.9(8) . . ?
O4 Er1 O3 84.9(6) . . ?
O6 Er1 O3 117.2(8) . . ?
O2 Er1 Er1 119.8(4) 14 7_454 ?
O1 Er1 Er1 116.2(3) . 7_454 ?
O5 Er1 Er1 133.3(7) . 7_454 ?
O4 Er1 Er1 36.8(2) 14 7_454 ?
O4 Er1 Er1 36.6(2) 12_666 7_454 ?
O7 Er1 Er1 81.2(5) . 7_454 ?
O4 Er1 Er1 77.3(2) . 7_454 ?
O6 Er1 Er1 77.6(5) . 7_454 ?
O3 Er1 Er1 162.2(6) . 7_454 ?
O2 Er1 Er1 68.8(4) 14 14 ?
O1 Er1 Er1 123.5(3) . 14 ?
O5 Er1 Er1 148.5(5) . 14 ?
O4 Er1 Er1 37.5(2) 14 14 ?
O4 Er1 Er1 77.6(2) 12_666 14 ?
O7 Er1 Er1 107.3(5) . 14 ?
O4 Er1 Er1 37.1(2) . 14 ?
O6 Er1 Er1 137.0(5) . 14 ?
O3 Er1 Er1 105.8(6) . 14 ?
Er1 Er1 Er1 60.025(11) 7_454 14 ?
O2 Er1 Er1 117.3(3) 14 12_666 ?
O1 Er1 Er1 70.6(3) . 12_666 ?
O5 Er1 Er1 149.7(5) . 12_666 ?
O4 Er1 Er1 77.7(2) 14 12_666 ?
O4 Er1 Er1 37.6(2) 12_666 12_666 ?
O7 Er1 Er1 140.8(6) . 12_666 ?
O4 Er1 Er1 36.7(2) . 12_666 ?
O6 Er1 Er1 106.3(5) . 12_666 ?
O3 Er1 Er1 104.3(6) . 12_666 ?
Er1 Er1 Er1 60.025(11) 7_454 12_666 ?
Er1 Er1 Er1 59.95(2) 14 12_666 ?
N2 Zn1 N2 105.8(3) 7_564 12_766 ?
N2 Zn1 N2 105.8(3) 7_564 14_565 ?
N2 Zn1 N2 117.1(7) 12_766 14_565 ?
N2 Zn1 N2 117.1(7) 7_564 . ?
N2 Zn1 N2 105.8(3) 12_766 . ?
N2 Zn1 N2 105.8(3) 14_565 . ?
O8 Cl1 O10 104.7(17) . . ?
O8 Cl1 O9 120(2) . . ?
O10 Cl1 O9 106(2) . . ?
O8 Cl1 O11 107(2) . . ?
O10 Cl1 O11 104.2(18) . . ?
O9 Cl1 O11 114(2) . . ?
C1 O1 Er1 136.1(12) . . ?
C1 O2 Er1 138.2(11) . 12_666 ?
Er1 O3 H3A 99(3) . . ?
Er1 O3 H3B 99(3) . . ?
H3A O3 H3B 115(2) . . ?
Er1 O4 Er1 106.6(3) 12_666 14 ?
Er1 O4 Er1 105.8(4) 12_666 . ?
Er1 O4 Er1 105.4(4) 14 . ?
Er1 O4 H4A 144(10) 12_666 . ?
Er1 O4 H4A 88(10) 14 . ?
Er1 O4 H4A 101(10) . . ?
Er1 O6 H6A 102(2) . . ?
Er1 O6 H6B 102(2) . . ?
H6A O6 H6B 115(3) . . ?
Er1 O7 H7A 112(3) . . ?
Er1 O7 H7B 113(3) . . ?
H7A O7 H7B 115(3) . . ?
C8 N1 C9 106.8(11) . . ?
C8 N1 C5 126.9(13) . . ?
C9 N1 C5 126.0(12) . . ?
C8 N2 C14 107.2(11) . . ?
C8 N2 Zn1 120.7(10) . . ?
C14 N2 Zn1 132.0(9) . . ?
O1 C1 O2 124.2(16) . . ?
O1 C1 C2 117.5(19) . . ?
O2 C1 C2 118.3(16) . . ?
C7 C2 C3 120.4(15) . . ?
C7 C2 C1 121.3(18) . . ?
C3 C2 C1 118.3(18) . . ?
C2 C3 C4 117.6(18) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C5 C4 C3 119.4(17) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 121.8(15) . . ?
C6 C5 N1 121.9(15) . . ?
C4 C5 N1 116.3(14) . . ?
C5 C6 C7 118.0(16) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C2 C7 C6 122.7(16) . . ?
C2 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N2 C8 N1 112.1(13) . . ?
N2 C8 H8 123.9 . . ?
N1 C8 H8 123.9 . . ?
C14 C9 C10 125.7(16) . . ?
C14 C9 N1 105.1(13) . . ?
C10 C9 N1 129.1(14) . . ?
C11 C10 C9 112.7(17) . . ?
C11 C10 H10 123.6 . . ?
C9 C10 H10 123.6 . . ?
C10 C11 C12 124.2(19) . . ?
C10 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C13 C12 C11 121.7(19) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 114.9(17) . . ?
C12 C13 H13 122.6 . . ?
C14 C13 H13 122.6 . . ?
N2 C14 C9 108.8(13) . . ?
N2 C14 C13 130.4(13) . . ?
C9 C14 C13 120.8(15) . . ?

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
O2 Er1 O1 C1 111.7(17) 14 . . . ?
O5 Er1 O1 C1 -173.4(19) . . . . ?
O4 Er1 O1 C1 -13(2) 14 . . . ?
O4 Er1 O1 C1 -37.5(17) 12_666 . . . ?
O7 Er1 O1 C1 -140.1(18) . . . . ?
O4 Er1 O1 C1 34.1(18) . . . . ?
O6 Er1 O1 C1 -110.9(18) . . . . ?
O3 Er1 O1 C1 120(2) . . . . ?
Er1 Er1 O1 C1 -40.0(19) 7_454 . . . ?
Er1 Er1 O1 C1 30.0(19) 14 . . . ?
Er1 Er1 O1 C1 0.3(17) 12_666 . . . ?
O2 Er1 O4 Er1 179.9(5) 14 . . 12_666 ?
O1 Er1 O4 Er1 -61.5(4) . . . 12_666 ?
O5 Er1 O4 Er1 -124.7(10) . . . 12_666 ?
O4 Er1 O4 Er1 94.07(14) 14 . . 12_666 ?
O4 Er1 O4 Er1 18.7(4) 12_666 . . 12_666 ?
O7 Er1 O4 Er1 110.8(11) . . . 12_666 ?
O6 Er1 O4 Er1 7.5(11) . . . 12_666 ?
O3 Er1 O4 Er1 -122.4(7) . . . 12_666 ?
Er1 Er1 O4 Er1 56.3(3) 7_454 . . 12_666 ?
Er1 Er1 O4 Er1 112.7(5) 14 . . 12_666 ?
O2 Er1 O4 Er1 67.1(4) 14 . . 14 ?
O1 Er1 O4 Er1 -174.3(4) . . . 14 ?
O5 Er1 O4 Er1 122.6(11) . . . 14 ?
O4 Er1 O4 Er1 -18.7(4) 14 . . 14 ?
O4 Er1 O4 Er1 -94.00(15) 12_666 . . 14 ?
O7 Er1 O4 Er1 -2.0(12) . . . 14 ?
O6 Er1 O4 Er1 -105.2(9) . . . 14 ?
O3 Er1 O4 Er1 124.9(7) . . . 14 ?
Er1 Er1 O4 Er1 -56.5(2) 7_454 . . 14 ?
Er1 Er1 O4 Er1 -112.7(5) 12_666 . . 14 ?
N2 Zn1 N2 C8 -147.7(12) 7_564 . . . ?
N2 Zn1 N2 C8 -30.1(11) 12_766 . . . ?
N2 Zn1 N2 C8 94.7(13) 14_565 . . . ?
N2 Zn1 N2 C14 35.5(12) 7_564 . . . ?
N2 Zn1 N2 C14 153.0(13) 12_766 . . . ?
N2 Zn1 N2 C14 -82.1(11) 14_565 . . . ?
Er1 O1 C1 O2 -10(3) . . . . ?
Er1 O1 C1 C2 167.3(11) . . . . ?
Er1 O2 C1 O1 21(3) 12_666 . . . ?
Er1 O2 C1 C2 -156.2(12) 12_666 . . . ?
O1 C1 C2 C7 -1(3) . . . . ?
O2 C1 C2 C7 176.2(19) . . . . ?
O1 C1 C2 C3 -179.3(18) . . . . ?
O2 C1 C2 C3 -2(3) . . . . ?
C7 C2 C3 C4 1(3) . . . . ?
C1 C2 C3 C4 179.5(17) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 C6 4(3) . . . . ?
C3 C4 C5 N1 179.7(17) . . . . ?
C8 N1 C5 C6 115(2) . . . . ?
C9 N1 C5 C6 -72(2) . . . . ?
C8 N1 C5 C4 -61(2) . . . . ?
C9 N1 C5 C4 112(2) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
N1 C5 C6 C7 -178.3(17) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
C1 C2 C7 C6 -178.3(19) . . . . ?
C5 C6 C7 C2 1(4) . . . . ?
C14 N2 C8 N1 -0.3(17) . . . . ?
Zn1 N2 C8 N1 -177.8(9) . . . . ?
C9 N1 C8 N2 1.1(18) . . . . ?
C5 N1 C8 N2 175.0(13) . . . . ?
C8 N1 C9 C14 -1.4(18) . . . . ?
C5 N1 C9 C14 -175.4(14) . . . . ?
C8 N1 C9 C10 -178.9(19) . . . . ?
C5 N1 C9 C10 7(3) . . . . ?
C14 C9 C10 C11 1(3) . . . . ?
N1 C9 C10 C11 178(2) . . . . ?
C9 C10 C11 C12 2(4) . . . . ?
C10 C11 C12 C13 -3(5) . . . . ?
C11 C12 C13 C14 1(4) . . . . ?
C8 N2 C14 C9 -0.6(17) . . . . ?
Zn1 N2 C14 C9 176.5(11) . . . . ?
C8 N2 C14 C13 -177.9(18) . . . . ?
Zn1 N2 C14 C13 -1(3) . . . . ?
C10 C9 C14 N2 178.9(18) . . . . ?
N1 C9 C14 N2 1.3(18) . . . . ?
C10 C9 C14 C13 -4(3) . . . . ?
N1 C9 C14 C13 178.8(16) . . . . ?
C12 C13 C14 N2 179.3(19) . . . . ?
C12 C13 C14 C9 2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6B O5 0.852(11) 1.98(5) 2.46(3) 115(5) .
O6 H6A O8 0.851(11) 2.05(3) 2.87(3) 162(3) .
O3 H3A Cl2 0.851(10) 2.56(17) 2.91(4) 106(14) .
O6 H6B Cl2 0.852(11) 2.2(3) 2.85(4) 128(30) 13
O7 H7A O6 0.851(11) 2.03(8) 2.84(3) 158(22) 7_454
O4 H4A O1 0.819(11) 2.46(14) 2.934(14) 118(13) 14

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.196
##################### END #######################
_database_code_depnum_ccdc_archive 'CCDC 979007'
