# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20101226mf7_0m
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H16 Cl Er N2 O14'
_chemical_formula_weight         578.95

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1312(12)
_cell_length_b                   9.5963(16)
_cell_length_c                   12.431(2)
_cell_angle_alpha                100.546(2)
_cell_angle_beta                 98.090(2)
_cell_angle_gamma                95.025(2)
_cell_volume                     822.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3547
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.43

_exptl_crystal_description       block
_exptl_crystal_colour            'light red'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             562
_exptl_absorpt_coefficient_mu    5.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3727
_exptl_absorpt_correction_T_max  0.5663
_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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4236
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.20
_reflns_number_total             2896
_reflns_number_gt                2758
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0296P)^2^+7.4829P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2896
_refine_ls_number_parameters     281
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.68023(4) 0.19078(3) 0.00037(2) 0.01446(12) Uani 1 1 d . . .
Cl1 Cl 0.74453(18) 0.01954(14) 0.19715(10) 0.0119(3) Uani 1 1 d . . .
O1 O 0.4655(5) 0.2585(4) 0.1254(3) 0.0123(8) Uani 1 1 d . . .
O2 O 0.2501(6) 0.4123(4) 0.1391(3) 0.0197(9) Uani 1 1 d . . .
O3 O 0.5269(6) 0.6501(4) 0.0930(3) 0.0138(8) Uani 1 1 d . . .
O4 O 0.3388(5) 0.7690(4) 0.1924(3) 0.0148(8) Uani 1 1 d . . .
O5 O 0.8606(6) 0.1468(4) 0.1770(3) 0.0161(8) Uani 1 1 d . . .
O6 O 0.5976(5) -0.0244(4) 0.0940(3) 0.0107(8) Uani 1 1 d . . .
O7 O 0.6519(6) 0.0544(4) 0.2942(3) 0.0194(9) Uani 1 1 d . . .
O8 O 0.8665(6) -0.0949(4) 0.2077(3) 0.0180(9) Uani 1 1 d . . .
O9 O 0.7901(6) 0.4420(4) 0.0782(4) 0.0188(9) Uani 1 1 d D . .
H9A H 0.878(6) 0.472(6) 0.133(4) 0.028 Uiso 1 1 d D . .
H9B H 0.702(7) 0.496(6) 0.075(5) 0.028 Uiso 1 1 d D . .
O10 O 1.0079(6) 0.2401(5) -0.0217(4) 0.0198(9) Uani 1 1 d D . .
H10A H 1.086(7) 0.304(6) 0.022(4) 0.030 Uiso 1 1 d D . .
H10B H 1.048(8) 0.202(7) -0.080(3) 0.030 Uiso 1 1 d D . .
O11 O 0.7921(6) -0.0239(4) -0.0994(4) 0.0178(9) Uani 1 1 d D . .
H11A H 0.706(6) -0.093(4) -0.105(6) 0.027 Uiso 1 1 d D . .
H11B H 0.900(4) -0.050(6) -0.108(6) 0.027 Uiso 1 1 d D . .
O12 O 0.0122(6) 0.6320(5) 0.2586(4) 0.0271(10) Uani 1 1 d D . .
H12A H 0.113(5) 0.678(6) 0.248(7) 0.041 Uiso 1 1 d D . .
H12B H -0.082(6) 0.680(6) 0.259(7) 0.041 Uiso 1 1 d D . .
O13 O 0.7707(8) 0.9836(5) 0.6544(4) 0.0343(12) Uani 1 1 d D . .
H13A H 0.669(6) 0.992(9) 0.682(6) 0.051 Uiso 1 1 d D . .
H13B H 0.872(6) 1.028(9) 0.694(5) 0.051 Uiso 1 1 d D . .
O14 O 0.8077(11) 0.1822(6) 0.5106(5) 0.0526(17) Uani 1 1 d D . .
H14A H 0.755(15) 0.133(8) 0.448(3) 0.079 Uiso 1 1 d D . .
H14B H 0.802(15) 0.138(9) 0.564(5) 0.079 Uiso 1 1 d D . .
N1 N 0.8013(7) 0.4741(5) 0.5459(4) 0.0154(10) Uani 1 1 d . . .
H1 H 0.8222 0.3917 0.5596 0.019 Uiso 1 1 calc R . .
N2 N 0.7989(7) 0.7048(5) 0.5681(4) 0.0166(10) Uani 1 1 d . . .
C1 C 0.4073(8) 0.3745(5) 0.1682(4) 0.0098(11) Uani 1 1 d . . .
C2 C 0.5329(7) 0.4693(5) 0.2668(4) 0.0072(10) Uani 1 1 d . . .
C3 C 0.5387(7) 0.6204(6) 0.2798(4) 0.0095(10) Uani 1 1 d . . .
C4 C 0.4623(7) 0.6826(6) 0.1817(4) 0.0109(11) Uani 1 1 d . . .
C5 C 0.6232(8) 0.7111(6) 0.3773(4) 0.0128(11) Uani 1 1 d . . .
H4 H 0.6249 0.8096 0.3865 0.015 Uiso 1 1 calc R . .
C6 C 0.7056(8) 0.6470(6) 0.4612(4) 0.0117(11) Uani 1 1 d . . .
C7 C 0.8526(8) 0.5974(7) 0.6153(5) 0.0192(13) Uani 1 1 d . . .
H7 H 0.9172 0.6081 0.6873 0.023 Uiso 1 1 calc R . .
C8 C 0.7075(8) 0.5000(6) 0.4467(4) 0.0117(11) Uani 1 1 d . . .
C9 C 0.6205(8) 0.4074(6) 0.3490(5) 0.0117(11) Uani 1 1 d . . .
H9 H 0.6216 0.3092 0.3398 0.014 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.01538(17) 0.01285(17) 0.01441(17) 0.00162(10) 0.00085(10) 0.00237(10)
Cl1 0.0144(6) 0.0112(6) 0.0090(6) 0.0014(5) -0.0008(5) 0.0015(5)
O1 0.0162(19) 0.0068(18) 0.0132(19) -0.0027(15) 0.0053(15) 0.0020(15)
O2 0.014(2) 0.017(2) 0.022(2) -0.0045(17) -0.0054(17) 0.0048(17)
O3 0.021(2) 0.012(2) 0.0091(19) 0.0021(15) 0.0024(16) 0.0052(16)
O4 0.016(2) 0.014(2) 0.017(2) 0.0044(16) 0.0035(16) 0.0091(16)
O5 0.018(2) 0.010(2) 0.017(2) 0.0044(16) -0.0041(16) -0.0057(16)
O6 0.0107(18) 0.0091(19) 0.0095(19) -0.0011(14) -0.0029(15) -0.0004(14)
O7 0.029(2) 0.020(2) 0.011(2) 0.0000(16) 0.0078(17) 0.0072(18)
O8 0.021(2) 0.014(2) 0.020(2) 0.0056(17) -0.0033(17) 0.0096(17)
O9 0.020(2) 0.010(2) 0.023(2) -0.0015(17) -0.0011(17) 0.0014(17)
O10 0.011(2) 0.021(2) 0.020(2) -0.0093(18) 0.0030(17) -0.0059(16)
O11 0.013(2) 0.008(2) 0.032(2) 0.0013(17) 0.0083(18) 0.0013(16)
O12 0.020(2) 0.030(3) 0.034(3) 0.012(2) 0.007(2) 0.0035(19)
O13 0.054(3) 0.026(3) 0.019(2) -0.002(2) -0.001(2) 0.014(2)
O14 0.106(5) 0.021(3) 0.023(3) 0.002(2) -0.008(3) -0.003(3)
N1 0.018(2) 0.018(3) 0.011(2) 0.008(2) -0.0002(19) 0.003(2)
N2 0.020(2) 0.020(3) 0.007(2) -0.0009(19) -0.0002(19) 0.000(2)
C1 0.017(3) 0.006(3) 0.006(3) 0.001(2) 0.004(2) -0.005(2)
C2 0.008(2) 0.006(3) 0.006(2) -0.0020(19) -0.0002(19) 0.0014(19)
C3 0.011(2) 0.010(3) 0.007(3) 0.001(2) 0.002(2) 0.003(2)
C4 0.011(3) 0.006(3) 0.012(3) 0.001(2) -0.005(2) -0.005(2)
C5 0.018(3) 0.008(3) 0.011(3) 0.001(2) 0.002(2) 0.001(2)
C6 0.012(3) 0.015(3) 0.007(3) -0.002(2) 0.002(2) -0.001(2)
C7 0.017(3) 0.031(4) 0.009(3) 0.006(2) 0.000(2) 0.004(3)
C8 0.014(3) 0.012(3) 0.010(3) 0.002(2) 0.003(2) 0.004(2)
C9 0.016(3) 0.005(3) 0.014(3) 0.001(2) 0.002(2) 0.003(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
Er1 O1 2.379(4) . ?
Er1 O10 2.406(4) . ?
Er1 O6 2.441(4) 2_655 ?
Er1 O9 2.442(4) . ?
Er1 O11 2.459(4) . ?
Er1 O4 2.483(4) 2_665 ?
Er1 O5 2.508(4) . ?
Er1 O3 2.534(4) 2_665 ?
Er1 O6 2.613(4) . ?
Er1 C4 2.865(5) 2_665 ?
Cl1 O7 1.456(4) . ?
Cl1 O8 1.473(4) . ?
Cl1 O5 1.494(4) . ?
Cl1 O6 1.505(4) . ?
O1 C1 1.273(7) . ?
O2 C1 1.235(7) . ?
O3 C4 1.252(7) . ?
O3 Er1 2.534(4) 2_665 ?
O4 C4 1.266(7) . ?
O4 Er1 2.483(4) 2_665 ?
O6 Er1 2.441(4) 2_655 ?
O9 H9A 0.848(10) . ?
O9 H9B 0.848(10) . ?
O10 H10A 0.845(10) . ?
O10 H10B 0.845(10) . ?
O11 H11A 0.847(10) . ?
O11 H11B 0.846(10) . ?
O12 H12B 0.848(10) . ?
O12 H12A 0.851(10) . ?
O12 H12B 0.848(10) . ?
O13 H13B 0.844(11) . ?
O13 H13A 0.845(10) . ?
O13 H13B 0.844(11) . ?
O14 H14B 0.849(10) . ?
O14 H14A 0.850(10) . ?
O14 H14B 0.849(10) . ?
N1 C7 1.320(8) . ?
N1 C8 1.392(7) . ?
N1 H1 0.8600 . ?
N2 C7 1.334(8) . ?
N2 C6 1.390(7) . ?
C1 C2 1.508(7) . ?
C2 C9 1.376(7) . ?
C2 C3 1.425(7) . ?
C3 C5 1.381(8) . ?
C3 C4 1.509(7) . ?
C4 Er1 2.865(5) 2_665 ?
C5 C6 1.393(8) . ?
C5 H4 0.9300 . ?
C6 C8 1.390(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(8) . ?
C9 H9 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
O1 Er1 O10 140.83(13) . . ?
O1 Er1 O6 81.63(12) . 2_655 ?
O10 Er1 O6 137.39(13) . 2_655 ?
O1 Er1 O9 76.21(13) . . ?
O10 Er1 O9 70.83(14) . . ?
O6 Er1 O9 143.78(13) 2_655 . ?
O1 Er1 O11 140.55(13) . . ?
O10 Er1 O11 69.63(14) . . ?
O6 Er1 O11 71.56(13) 2_655 . ?
O9 Er1 O11 140.39(14) . . ?
O1 Er1 O4 126.56(13) . 2_665 ?
O10 Er1 O4 75.88(14) . 2_665 ?
O6 Er1 O4 78.53(13) 2_655 2_665 ?
O9 Er1 O4 92.07(14) . 2_665 ?
O11 Er1 O4 76.30(13) . 2_665 ?
O1 Er1 O5 79.48(13) . . ?
O10 Er1 O5 77.04(14) . . ?
O6 Er1 O5 119.00(12) 2_655 . ?
O9 Er1 O5 84.77(13) . . ?
O11 Er1 O5 88.65(14) . . ?
O4 Er1 O5 152.23(13) 2_665 . ?
O1 Er1 O3 75.43(13) . 2_665 ?
O10 Er1 O3 110.75(14) . 2_665 ?
O6 Er1 O3 77.58(12) 2_655 2_665 ?
O9 Er1 O3 69.37(13) . 2_665 ?
O11 Er1 O3 123.92(13) . 2_665 ?
O4 Er1 O3 52.05(12) 2_665 2_665 ?
O5 Er1 O3 147.41(13) . 2_665 ?
O1 Er1 O6 71.65(12) . . ?
O10 Er1 O6 116.80(14) . . ?
O6 Er1 O6 64.15(14) 2_655 . ?
O9 Er1 O6 131.69(13) . . ?
O11 Er1 O6 70.79(13) . . ?
O4 Er1 O6 136.12(12) 2_665 . ?
O5 Er1 O6 54.86(11) . . ?
O3 Er1 O6 132.12(12) 2_665 . ?
O1 Er1 C4 100.94(15) . 2_665 ?
O10 Er1 C4 93.53(15) . 2_665 ?
O6 Er1 C4 76.78(13) 2_655 2_665 ?
O9 Er1 C4 79.73(14) . 2_665 ?
O11 Er1 C4 100.45(15) . 2_665 ?
O4 Er1 C4 26.15(14) 2_665 2_665 ?
O5 Er1 C4 163.86(13) . 2_665 ?
O3 Er1 C4 25.90(14) 2_665 2_665 ?
O6 Er1 C4 140.82(13) . 2_665 ?
O7 Cl1 O8 111.2(2) . . ?
O7 Cl1 O5 111.9(2) . . ?
O8 Cl1 O5 109.4(2) . . ?
O7 Cl1 O6 110.2(2) . . ?
O8 Cl1 O6 110.0(2) . . ?
O5 Cl1 O6 103.8(2) . . ?
C1 O1 Er1 136.1(3) . . ?
C4 O3 Er1 92.0(3) . 2_665 ?
C4 O4 Er1 94.0(3) . 2_665 ?
Cl1 O5 Er1 102.79(19) . . ?
Cl1 O6 Er1 145.8(2) . 2_655 ?
Cl1 O6 Er1 97.97(17) . . ?
Er1 O6 Er1 115.85(14) 2_655 . ?
Er1 O9 H9A 125(4) . . ?
Er1 O9 H9B 114(4) . . ?
H9A O9 H9B 113(3) . . ?
Er1 O10 H10A 123(4) . . ?
Er1 O10 H10B 121(4) . . ?
H10A O10 H10B 115(3) . . ?
Er1 O11 H11A 107(4) . . ?
Er1 O11 H11B 135(4) . . ?
H11A O11 H11B 114(3) . . ?
H12B O12 H12A 113(3) . . ?
H12B O12 H12B 0(10) . . ?
H12A O12 H12B 113(3) . . ?
H13B O13 H13A 116(3) . . ?
H13B O13 H13B 0(9) . . ?
H13A O13 H13B 116(3) . . ?
H14B O14 H14A 113(3) . . ?
H14B O14 H14B 0(10) . . ?
H14A O14 H14B 113(3) . . ?
C7 N1 C8 108.4(5) . . ?
C7 N1 H1 125.8 . . ?
C8 N1 H1 125.8 . . ?
C7 N2 C6 107.9(5) . . ?
O2 C1 O1 124.9(5) . . ?
O2 C1 C2 116.8(5) . . ?
O1 C1 C2 118.1(5) . . ?
C9 C2 C3 121.4(5) . . ?
C9 C2 C1 118.6(5) . . ?
C3 C2 C1 119.5(5) . . ?
C5 C3 C2 121.7(5) . . ?
C5 C3 C4 119.3(5) . . ?
C2 C3 C4 118.8(5) . . ?
O3 C4 O4 122.0(5) . . ?
O3 C4 C3 118.9(5) . . ?
O4 C4 C3 119.0(5) . . ?
O3 C4 Er1 62.1(3) . 2_665 ?
O4 C4 Er1 59.8(3) . 2_665 ?
C3 C4 Er1 178.2(4) . 2_665 ?
C3 C5 C6 116.3(5) . . ?
C3 C5 H4 121.9 . . ?
C6 C5 H4 121.9 . . ?
C8 C6 N2 106.7(5) . . ?
C8 C6 C5 121.9(5) . . ?
N2 C6 C5 131.4(5) . . ?
N1 C7 N2 110.6(5) . . ?
N1 C7 H7 124.7 . . ?
N2 C7 H7 124.7 . . ?
C6 C8 N1 106.4(5) . . ?
C6 C8 C9 122.1(5) . . ?
N1 C8 C9 131.5(5) . . ?
C2 C9 C8 116.4(5) . . ?
C2 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?

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
O10 Er1 O1 C1 56.9(6) . . . . ?
O6 Er1 O1 C1 -127.5(5) 2_655 . . . ?
O9 Er1 O1 C1 23.7(5) . . . . ?
O11 Er1 O1 C1 -174.5(5) . . . . ?
O4 Er1 O1 C1 -58.5(5) 2_665 . . . ?
O5 Er1 O1 C1 110.8(5) . . . . ?
O3 Er1 O1 C1 -48.2(5) 2_665 . . . ?
O6 Er1 O1 C1 167.1(5) . . . . ?
C4 Er1 O1 C1 -52.8(5) 2_665 . . . ?
O7 Cl1 O5 Er1 -112.0(2) . . . . ?
O8 Cl1 O5 Er1 124.3(2) . . . . ?
O6 Cl1 O5 Er1 6.9(2) . . . . ?
O1 Er1 O5 Cl1 70.2(2) . . . . ?
O10 Er1 O5 Cl1 -141.4(2) . . . . ?
O6 Er1 O5 Cl1 -4.0(3) 2_655 . . . ?
O9 Er1 O5 Cl1 147.1(2) . . . . ?
O11 Er1 O5 Cl1 -72.0(2) . . . . ?
O4 Er1 O5 Cl1 -128.4(2) 2_665 . . . ?
O3 Er1 O5 Cl1 110.2(2) 2_665 . . . ?
O6 Er1 O5 Cl1 -4.73(16) . . . . ?
C4 Er1 O5 Cl1 163.2(4) 2_665 . . . ?
O7 Cl1 O6 Er1 -58.0(4) . . . 2_655 ?
O8 Cl1 O6 Er1 64.9(4) . . . 2_655 ?
O5 Cl1 O6 Er1 -178.1(4) . . . 2_655 ?
O7 Cl1 O6 Er1 113.5(2) . . . . ?
O8 Cl1 O6 Er1 -123.6(2) . . . . ?
O5 Cl1 O6 Er1 -6.5(2) . . . . ?
O1 Er1 O6 Cl1 -85.28(19) . . . . ?
O10 Er1 O6 Cl1 53.1(2) . . . . ?
O6 Er1 O6 Cl1 -174.7(3) 2_655 . . . ?
O9 Er1 O6 Cl1 -34.5(3) . . . . ?
O11 Er1 O6 Cl1 107.0(2) . . . . ?
O4 Er1 O6 Cl1 150.63(16) 2_665 . . . ?
O5 Er1 O6 Cl1 4.62(16) . . . . ?
O3 Er1 O6 Cl1 -134.20(17) 2_665 . . . ?
C4 Er1 O6 Cl1 -170.08(19) 2_665 . . . ?
O1 Er1 O6 Er1 89.44(17) . . . 2_655 ?
O10 Er1 O6 Er1 -132.18(16) . . . 2_655 ?
O6 Er1 O6 Er1 0.0 2_655 . . 2_655 ?
O9 Er1 O6 Er1 140.27(16) . . . 2_655 ?
O11 Er1 O6 Er1 -78.27(17) . . . 2_655 ?
O4 Er1 O6 Er1 -34.7(2) 2_665 . . 2_655 ?
O5 Er1 O6 Er1 179.3(2) . . . 2_655 ?
O3 Er1 O6 Er1 40.5(2) 2_665 . . 2_655 ?
C4 Er1 O6 Er1 4.6(3) 2_665 . . 2_655 ?
Er1 O1 C1 O2 103.8(6) . . . . ?
Er1 O1 C1 C2 -80.6(6) . . . . ?
O2 C1 C2 C9 133.1(5) . . . . ?
O1 C1 C2 C9 -42.9(7) . . . . ?
O2 C1 C2 C3 -38.9(7) . . . . ?
O1 C1 C2 C3 145.1(5) . . . . ?
C9 C2 C3 C5 -3.6(8) . . . . ?
C1 C2 C3 C5 168.2(5) . . . . ?
C9 C2 C3 C4 172.2(5) . . . . ?
C1 C2 C3 C4 -16.0(7) . . . . ?
Er1 O3 C4 O4 -0.4(5) 2_665 . . . ?
Er1 O3 C4 C3 -178.4(4) 2_665 . . . ?
Er1 O4 C4 O3 0.4(5) 2_665 . . . ?
Er1 O4 C4 C3 178.4(4) 2_665 . . . ?
C5 C3 C4 O3 121.0(6) . . . . ?
C2 C3 C4 O3 -54.8(7) . . . . ?
C5 C3 C4 O4 -57.0(7) . . . . ?
C2 C3 C4 O4 127.1(5) . . . . ?
C5 C3 C4 Er1 -6(12) . . . 2_665 ?
C2 C3 C4 Er1 178(100) . . . 2_665 ?
C2 C3 C5 C6 1.3(8) . . . . ?
C4 C3 C5 C6 -174.5(5) . . . . ?
C7 N2 C6 C8 -0.5(6) . . . . ?
C7 N2 C6 C5 -179.6(6) . . . . ?
C3 C5 C6 C8 1.7(8) . . . . ?
C3 C5 C6 N2 -179.3(5) . . . . ?
C8 N1 C7 N2 -0.2(7) . . . . ?
C6 N2 C7 N1 0.4(7) . . . . ?
N2 C6 C8 N1 0.3(6) . . . . ?
C5 C6 C8 N1 179.6(5) . . . . ?
N2 C6 C8 C9 178.1(5) . . . . ?
C5 C6 C8 C9 -2.6(8) . . . . ?
C7 N1 C8 C6 -0.1(6) . . . . ?
C7 N1 C8 C9 -177.6(6) . . . . ?
C3 C2 C9 C8 2.6(8) . . . . ?
C1 C2 C9 C8 -169.2(5) . . . . ?
C6 C8 C9 C2 0.3(8) . . . . ?
N1 C8 C9 C2 177.5(5) . . . . ?

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
O9 H9A O12 0.848(10) 2.04(3) 2.804(6) 150(5) 1_655
O9 H9B O3 0.848(10) 2.021(17) 2.857(6) 168(6) .
O10 H10A O2 0.845(10) 1.82(2) 2.651(6) 167(7) 1_655
O10 H10B O8 0.845(10) 1.937(14) 2.778(6) 173(7) 2_755
O10 H10B Cl1 0.845(10) 2.98(4) 3.735(4) 150(6) 2_755
O11 H11A O1 0.847(10) 1.876(14) 2.718(5) 173(6) 2_655
O11 H11B O5 0.846(10) 2.21(2) 3.037(6) 164(7) 2_755
O11 H11B O8 0.846(10) 2.65(5) 3.168(6) 121(5) 2_755
O11 H11B Cl1 0.846(10) 2.91(3) 3.677(4) 151(5) 2_755
O12 H12A O4 0.851(10) 2.029(19) 2.869(6) 169(8) .
O12 H12B O8 0.848(10) 2.40(5) 3.041(6) 132(5) 1_465
O13 H13A O7 0.845(10) 2.37(3) 3.171(7) 159(7) 2_666
O13 H13B O8 0.844(11) 2.06(2) 2.893(7) 168(9) 2_766
O13 H13B Cl1 0.844(11) 2.99(6) 3.688(6) 142(7) 2_766
O14 H14A O7 0.850(10) 1.93(2) 2.773(7) 168(8) .
O14 H14B O13 0.849(10) 2.04(3) 2.862(8) 164(9) 1_545
N1 H1 O14 0.86 1.98 2.761(7) 150.3 .
N1 H1 O12 0.86 2.46 2.990(7) 120.9 2_666

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.159
_database_code_depnum_ccdc_archive 'CCDC 897010'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c
#TrackingRef '2.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C9 H4 Cl Er N2 O8'

_chemical_formula_weight         470.85



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'



_symmetry_cell_setting           Triclinic

_symmetry_space_group_name_H-M   P-1



loop_

_symmetry_equiv_pos_as_xyz


'x, y, z'
'-x, -y, -z'



_cell_length_a                   6.8722(9)

_cell_length_b                   7.8857(11)

_cell_length_c                   10.9592(15)

_cell_angle_alpha                101.529(2)

_cell_angle_beta                 106.681(2)

_cell_angle_gamma                95.551(2)

_cell_volume                     549.87(13)

_cell_formula_units_Z            2

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    2171

_cell_measurement_theta_min      2.67

_cell_measurement_theta_max      28.20



_exptl_crystal_description       block

_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.21

_exptl_crystal_size_min          0.16

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    2.844

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             442

_exptl_absorpt_coefficient_mu    7.923

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.2325

_exptl_absorpt_correction_T_max  0.3637

_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       '\f and \w scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            2861

_diffrn_reflns_av_R_equivalents  0.0190

_diffrn_reflns_av_sigmaI/netI    0.0373

_diffrn_reflns_limit_h_min       -8

_diffrn_reflns_limit_h_max       8

_diffrn_reflns_limit_k_min       -6

_diffrn_reflns_limit_k_max       9

_diffrn_reflns_limit_l_min       -13

_diffrn_reflns_limit_l_max       12

_diffrn_reflns_theta_min         2.00

_diffrn_reflns_theta_max         25.25

_reflns_number_total             1958

_reflns_number_gt                1833

_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, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and

goodness of fit S are based on F^2^, conventional R-factors R are based

on F, with F set to zero for negative F^2^. The threshold expression of

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is

not relevant to the choice of reflections for refinement. R-factors based

on F^2^ 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/[\s^2^(Fo^2^)+(0.0326P)^2^+0.7663P] where P=(Fo^2^+2Fc^2^)/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         1958

_refine_ls_number_parameters     190

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0259

_refine_ls_R_factor_gt           0.0241

_refine_ls_wR_factor_ref         0.0594

_refine_ls_wR_factor_gt          0.0584

_refine_ls_goodness_of_fit_ref   1.021

_refine_ls_restrained_S_all      1.021

_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 0.16111(4) 0.32364(3) 0.05257(2) 0.00973(10) Uani 1 1 d . . .
Cl1 Cl -0.2848(2) 0.40043(17) 0.14755(13) 0.0150(3) Uani 1 1 d . . .
O1 O 0.2047(6) 1.1185(5) 0.1740(4) 0.0160(8) Uani 1 1 d . . .
O2 O -0.0752(6) 0.9160(5) 0.1101(4) 0.0152(8) Uani 1 1 d . . .
O3 O 0.1240(6) 0.6308(5) 0.1186(4) 0.0152(8) Uani 1 1 d . . .
O4 O 0.2849(7) 0.5080(5) 0.2713(4) 0.0212(9) Uani 1 1 d . . .
O5 O -0.2996(6) 0.5464(5) 0.0811(4) 0.0160(8) Uani 1 1 d . . .
O6 O -0.1324(6) 0.2948(5) 0.1152(4) 0.0176(9) Uani 1 1 d . . .
O7 O -0.2286(7) 0.4714(6) 0.2886(4) 0.0253(10) Uani 1 1 d . . .
O8 O -0.4892(6) 0.2834(5) 0.1001(4) 0.0171(9) Uani 1 1 d . . .
N1 N 0.3803(7) 0.9389(6) 0.7123(4) 0.0153(10) Uani 1 1 d . . .
H1 H 0.4184 0.8601 0.7539 0.018 Uiso 1 1 calc R . .
N2 N 0.3115(7) 1.1915(6) 0.6753(4) 0.0160(10) Uani 1 1 d . . .
C1 C 0.0936(8) 0.9970(7) 0.1915(5) 0.0117(11) Uani 1 1 d . . .
C2 C 0.1660(8) 0.9572(7) 0.3239(5) 0.0113(11) Uani 1 1 d . . .
C3 C 0.2100(8) 0.7911(7) 0.3468(5) 0.0127(11) Uani 1 1 d . . .
C4 C 0.2037(9) 0.6357(7) 0.2409(5) 0.0155(12) Uani 1 1 d . . .
C5 C 0.2795(8) 0.7686(7) 0.4744(5) 0.0141(12) Uani 1 1 d . . .
H5 H 0.3072 0.6604 0.4902 0.017 Uiso 1 1 calc R . .
C6 C 0.3060(8) 0.9141(7) 0.5774(5) 0.0126(11) Uani 1 1 d . . .
C7 C 0.3824(9) 1.1050(8) 0.7657(6) 0.0190(13) Uani 1 1 d . . .
H7 H 0.4280 1.1546 0.8555 0.023 Uiso 1 1 calc R . .
C8 C 0.2632(8) 1.0757(7) 0.5538(5) 0.0142(12) Uani 1 1 d . . .
C9 C 0.1948(9) 1.1002(7) 0.4278(5) 0.0147(12) Uani 1 1 d . . .
H9 H 0.1690 1.2093 0.4133 0.018 Uiso 1 1 calc R . .



loop_

_atom_site_aniso_label

_atom_site_aniso_U_11

_atom_site_aniso_U_22

_atom_site_aniso_U_33

_atom_site_aniso_U_23

_atom_site_aniso_U_13

_atom_site_aniso_U_12





















Er1 0.01000(14) 0.00776(14) 0.01187(14) 0.00314(10) 0.00347(10) 0.00182(9)
Cl1 0.0138(7) 0.0141(7) 0.0192(7) 0.0068(5) 0.0063(5) 0.0027(5)
O1 0.016(2) 0.014(2) 0.022(2) 0.0122(17) 0.0079(17) 0.0038(16)
O2 0.017(2) 0.012(2) 0.017(2) 0.0049(16) 0.0039(17) 0.0049(16)
O3 0.018(2) 0.013(2) 0.0136(19) 0.0032(15) 0.0034(16) 0.0042(16)
O4 0.028(2) 0.014(2) 0.019(2) 0.0018(17) 0.0019(18) 0.0109(18)
O5 0.016(2) 0.014(2) 0.023(2) 0.0105(17) 0.0086(17) 0.0038(16)
O6 0.018(2) 0.014(2) 0.028(2) 0.0101(17) 0.0116(18) 0.0078(16)
O7 0.035(3) 0.024(2) 0.018(2) 0.0020(18) 0.0099(19) 0.0090(19)
O8 0.011(2) 0.015(2) 0.027(2) 0.0100(17) 0.0070(17) 0.0002(16)
N1 0.016(3) 0.017(3) 0.014(2) 0.006(2) 0.005(2) 0.004(2)
N2 0.018(3) 0.014(2) 0.014(2) -0.0001(19) 0.005(2) 0.000(2)
C1 0.016(3) 0.009(3) 0.011(3) 0.001(2) 0.005(2) 0.006(2)
C2 0.012(3) 0.010(3) 0.014(3) 0.004(2) 0.007(2) 0.002(2)
C3 0.011(3) 0.010(3) 0.018(3) 0.004(2) 0.004(2) 0.001(2)
C4 0.012(3) 0.018(3) 0.014(3) 0.002(2) 0.001(2) 0.001(2)
C5 0.015(3) 0.010(3) 0.017(3) 0.005(2) 0.005(2) 0.002(2)
C6 0.014(3) 0.013(3) 0.013(3) 0.007(2) 0.006(2) 0.002(2)
C7 0.017(3) 0.027(3) 0.014(3) 0.007(3) 0.005(2) 0.005(2)
C8 0.013(3) 0.012(3) 0.016(3) 0.001(2) 0.005(2) 0.002(2)
C9 0.018(3) 0.011(3) 0.017(3) 0.006(2) 0.004(2) 0.004(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






































Er1 O2 2.220(4) 2_565 ?
Er1 O1 2.281(4) 1_545 ?
Er1 O5 2.305(4) 2_565 ?
Er1 O6 2.315(4) . ?
Er1 O8 2.375(4) 1_655 ?
Er1 O4 2.404(4) . ?
Er1 O3 2.405(4) 2_565 ?
Er1 O3 2.445(4) . ?
Er1 Er1 3.8698(6) 2_565 ?
Cl1 O7 1.457(4) . ?
Cl1 O6 1.476(4) . ?
Cl1 O5 1.477(4) . ?
Cl1 O8 1.494(4) . ?
O1 C1 1.246(6) . ?
O1 Er1 2.281(4) 1_565 ?
O2 C1 1.259(6) . ?
O2 Er1 2.220(4) 2_565 ?
O3 C4 1.285(6) . ?
O3 Er1 2.405(4) 2_565 ?
O4 C4 1.254(7) . ?
O5 Er1 2.305(4) 2_565 ?
O8 Er1 2.375(4) 1_455 ?
N1 C7 1.320(8) . ?
N1 C6 1.384(7) . ?
N1 H1 0.8600 . ?
N2 C7 1.320(7) . ?
N2 C8 1.385(7) . ?
C1 C2 1.500(7) . ?
C2 C9 1.387(8) . ?
C2 C3 1.426(7) . ?
C3 C5 1.395(8) . ?
C3 C4 1.498(8) . ?
C5 C6 1.396(8) . ?
C5 H5 0.9300 . ?
C6 C8 1.392(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(8) . ?
C9 H9 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 81.19(14) 2_565 1_545 ?
O2 Er1 O5 85.56(14) 2_565 2_565 ?
O1 Er1 O5 142.77(14) 1_545 2_565 ?
O2 Er1 O6 98.09(14) 2_565 . ?
O1 Er1 O6 75.05(14) 1_545 . ?
O5 Er1 O6 141.56(14) 2_565 . ?
O2 Er1 O8 89.18(14) 2_565 1_655 ?
O1 Er1 O8 72.79(13) 1_545 1_655 ?
O5 Er1 O8 72.38(13) 2_565 1_655 ?
O6 Er1 O8 145.47(13) . 1_655 ?
O2 Er1 O4 160.07(14) 2_565 . ?
O1 Er1 O4 79.05(14) 1_545 . ?
O5 Er1 O4 108.88(14) 2_565 . ?
O6 Er1 O4 79.32(14) . . ?
O8 Er1 O4 82.55(14) 1_655 . ?
O2 Er1 O3 72.76(13) 2_565 2_565 ?
O1 Er1 O3 133.48(13) 1_545 2_565 ?
O5 Er1 O3 73.32(13) 2_565 2_565 ?
O6 Er1 O3 71.42(13) . 2_565 ?
O8 Er1 O3 142.20(13) 1_655 2_565 ?
O4 Er1 O3 123.81(13) . 2_565 ?
O2 Er1 O3 145.90(13) 2_565 . ?
O1 Er1 O3 129.09(13) 1_545 . ?
O5 Er1 O3 77.32(13) 2_565 . ?
O6 Er1 O3 78.82(13) . . ?
O8 Er1 O3 112.72(13) 1_655 . ?
O4 Er1 O3 53.43(13) . . ?
O3 Er1 O3 74.14(14) 2_565 . ?
O2 Er1 Er1 109.83(10) 2_565 2_565 ?
O1 Er1 Er1 145.69(10) 1_545 2_565 ?
O5 Er1 Er1 71.51(10) 2_565 2_565 ?
O6 Er1 Er1 71.30(9) . 2_565 ?
O8 Er1 Er1 137.31(9) 1_655 2_565 ?
O4 Er1 Er1 88.24(10) . 2_565 ?
O3 Er1 Er1 37.44(9) 2_565 2_565 ?
O3 Er1 Er1 36.71(9) . 2_565 ?
O7 Cl1 O6 110.8(3) . . ?
O7 Cl1 O5 109.2(2) . . ?
O6 Cl1 O5 110.5(2) . . ?
O7 Cl1 O8 109.5(2) . . ?
O6 Cl1 O8 107.9(2) . . ?
O5 Cl1 O8 109.0(2) . . ?
C1 O1 Er1 136.9(4) . 1_565 ?
C1 O2 Er1 133.5(4) . 2_565 ?
C4 O3 Er1 147.9(4) . 2_565 ?
C4 O3 Er1 92.3(3) . . ?
Er1 O3 Er1 105.86(14) 2_565 . ?
C4 O4 Er1 95.0(3) . . ?
Cl1 O5 Er1 142.4(2) . 2_565 ?
Cl1 O6 Er1 140.0(2) . . ?
Cl1 O8 Er1 135.9(2) . 1_455 ?
C7 N1 C6 107.9(5) . . ?
C7 N1 H1 126.0 . . ?
C6 N1 H1 126.0 . . ?
C7 N2 C8 107.7(5) . . ?
O1 C1 O2 124.7(5) . . ?
O1 C1 C2 115.4(5) . . ?
O2 C1 C2 119.7(5) . . ?
C9 C2 C3 120.7(5) . . ?
C9 C2 C1 114.1(5) . . ?
C3 C2 C1 125.2(5) . . ?
C5 C3 C2 120.6(5) . . ?
C5 C3 C4 115.3(5) . . ?
C2 C3 C4 123.9(5) . . ?
O4 C4 O3 118.3(5) . . ?
O4 C4 C3 119.4(5) . . ?
O3 C4 C3 122.2(5) . . ?
C3 C5 C6 117.6(5) . . ?
C3 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
N1 C6 C8 106.4(5) . . ?
N1 C6 C5 132.3(5) . . ?
C8 C6 C5 121.2(5) . . ?
N2 C7 N1 111.3(5) . . ?
N2 C7 H7 124.3 . . ?
N1 C7 H7 124.3 . . ?
C9 C8 N2 131.5(5) . . ?
C9 C8 C6 121.8(5) . . ?
N2 C8 C6 106.6(5) . . ?
C8 C9 C2 118.0(5) . . ?
C8 C9 H9 121.0 . . ?
C2 C9 H9 121.0 . . ?



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 O3 C4 167.5(3) 2_565 . . . ?
O1 Er1 O3 C4 19.5(4) 1_545 . . . ?
O5 Er1 O3 C4 -130.8(3) 2_565 . . . ?
O6 Er1 O3 C4 79.6(3) . . . . ?
O8 Er1 O3 C4 -66.3(3) 1_655 . . . ?
O4 Er1 O3 C4 -5.3(3) . . . . ?
O3 Er1 O3 C4 153.2(4) 2_565 . . . ?
Er1 Er1 O3 C4 153.2(4) 2_565 . . . ?
O2 Er1 O3 Er1 14.3(3) 2_565 . . 2_565 ?
O1 Er1 O3 Er1 -133.69(15) 1_545 . . 2_565 ?
O5 Er1 O3 Er1 76.00(15) 2_565 . . 2_565 ?
O6 Er1 O3 Er1 -73.65(15) . . . 2_565 ?
O8 Er1 O3 Er1 140.50(14) 1_655 . . 2_565 ?
O4 Er1 O3 Er1 -158.6(2) . . . 2_565 ?
O3 Er1 O3 Er1 0.0 2_565 . . 2_565 ?
O2 Er1 O4 C4 -162.7(4) 2_565 . . . ?
O1 Er1 O4 C4 -155.1(4) 1_545 . . . ?
O5 Er1 O4 C4 62.6(4) 2_565 . . . ?
O6 Er1 O4 C4 -78.5(4) . . . . ?
O8 Er1 O4 C4 131.1(4) 1_655 . . . ?
O3 Er1 O4 C4 -19.6(4) 2_565 . . . ?
O3 Er1 O4 C4 5.5(3) . . . . ?
Er1 Er1 O4 C4 -7.2(3) 2_565 . . . ?
O7 Cl1 O5 Er1 119.5(4) . . . 2_565 ?
O6 Cl1 O5 Er1 -2.6(5) . . . 2_565 ?
O8 Cl1 O5 Er1 -120.9(4) . . . 2_565 ?
O7 Cl1 O6 Er1 -94.8(4) . . . . ?
O5 Cl1 O6 Er1 26.3(4) . . . . ?
O8 Cl1 O6 Er1 145.4(3) . . . . ?
O2 Er1 O6 Cl1 -133.0(4) 2_565 . . . ?
O1 Er1 O6 Cl1 148.4(4) 1_545 . . . ?
O5 Er1 O6 Cl1 -40.0(5) 2_565 . . . ?
O8 Er1 O6 Cl1 126.6(3) 1_655 . . . ?
O4 Er1 O6 Cl1 67.0(4) . . . . ?
O3 Er1 O6 Cl1 -64.3(4) 2_565 . . . ?
O3 Er1 O6 Cl1 12.5(4) . . . . ?
Er1 Er1 O6 Cl1 -24.7(3) 2_565 . . . ?
O7 Cl1 O8 Er1 77.9(4) . . . 1_455 ?
O6 Cl1 O8 Er1 -161.5(3) . . . 1_455 ?
O5 Cl1 O8 Er1 -41.5(4) . . . 1_455 ?
Er1 O1 C1 O2 25.2(9) 1_565 . . . ?
Er1 O1 C1 C2 -150.7(4) 1_565 . . . ?
Er1 O2 C1 O1 90.4(6) 2_565 . . . ?
Er1 O2 C1 C2 -93.8(6) 2_565 . . . ?
O1 C1 C2 C9 55.8(7) . . . . ?
O2 C1 C2 C9 -120.3(6) . . . . ?
O1 C1 C2 C3 -122.2(6) . . . . ?
O2 C1 C2 C3 61.6(8) . . . . ?
C9 C2 C3 C5 1.1(8) . . . . ?
C1 C2 C3 C5 179.1(5) . . . . ?
C9 C2 C3 C4 -173.5(5) . . . . ?
C1 C2 C3 C4 4.4(9) . . . . ?
Er1 O4 C4 O3 -9.5(5) . . . . ?
Er1 O4 C4 C3 173.0(4) . . . . ?
Er1 O3 C4 O4 134.7(6) 2_565 . . . ?
Er1 O3 C4 O4 9.3(5) . . . . ?
Er1 O3 C4 C3 -47.9(9) 2_565 . . . ?
Er1 O3 C4 C3 -173.3(5) . . . . ?
C5 C3 C4 O4 -9.8(8) . . . . ?
C2 C3 C4 O4 165.2(5) . . . . ?
C5 C3 C4 O3 172.9(5) . . . . ?
C2 C3 C4 O3 -12.2(9) . . . . ?
C2 C3 C5 C6 -0.7(8) . . . . ?
C4 C3 C5 C6 174.4(5) . . . . ?
C7 N1 C6 C8 -0.2(6) . . . . ?
C7 N1 C6 C5 177.0(6) . . . . ?
C3 C5 C6 N1 -176.4(6) . . . . ?
C3 C5 C6 C8 0.5(8) . . . . ?
C8 N2 C7 N1 -1.3(7) . . . . ?
C6 N1 C7 N2 0.9(7) . . . . ?
C7 N2 C8 C9 -176.0(6) . . . . ?
C7 N2 C8 C6 1.1(6) . . . . ?
N1 C6 C8 C9 176.9(5) . . . . ?
C5 C6 C8 C9 -0.7(9) . . . . ?
N1 C6 C8 N2 -0.6(6) . . . . ?
C5 C6 C8 N2 -178.1(5) . . . . ?
N2 C8 C9 C2 177.8(6) . . . . ?
C6 C8 C9 C2 1.1(8) . . . . ?
C3 C2 C9 C8 -1.3(8) . . . . ?
C1 C2 C9 C8 -179.5(5) . . . . ?



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



N1 H1 O8 0.86 2.11 2.945(6) 163.0 2_566
N1 H1 O1 0.86 2.46 2.886(6) 111.3 2_676
N1 H1 Cl1 0.86 2.71 3.440(5) 144.2 2_566



_diffrn_measured_fraction_theta_max 0.982

_diffrn_reflns_theta_full        25.25

_diffrn_measured_fraction_theta_full 0.982

_refine_diff_density_max         0.723

_refine_diff_density_min         -1.074

_refine_diff_density_rms         0.168



_database_code_depnum_ccdc_archive 'CCDC 897011'