# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

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

data_ABDU
_database_code_depnum_ccdc_archive 'CCDC 950384'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
dichlorido-bis[N-(4-methoxyphenyl)acetamide-O]-zinc(II)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 Cl2 N2 O4 Zn'
_chemical_formula_sum            'C18 H22 Cl2 N2 O4 Zn'
_chemical_formula_weight         466.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.8955(6)
_cell_length_b                   10.3515(4)
_cell_length_c                   11.5475(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2019.59(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      5.01
_cell_measurement_theta_max      69.33

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.350
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.4720
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker microstar diffractometer equiped with a Platinum 135 CCD Detector,
a Helios optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 110.0 degree
scan in 110 frames over three different parts of the reciprocal space
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Microstar CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18993
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         5.010
_diffrn_reflns_theta_max         69.611
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1754
_reflns_number_gt                1747
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2  (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2010 )'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2010 )'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  
;
UdMX (Maris, 2004), enCIFer (Allen et al., 2004), 
PLATON (Spek, 2009),  PublCIF (Westrip 2010), WINGX (Farrugia 1997)
;


_refine_special_details          
;
 Refined as a 2-component inversion twin. Domain ratio 0.92(2):0.08(2).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²+0.4726P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1754
_refine_ls_number_parameters     133
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 1.15523(4) 0.16713(3) 0.02014(16) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 1.15316(8) -0.02521(8) 0.0309(2) Uani 1 2 d S T P . .
Cl2 Cl 0.5000 1.35362(8) 0.24158(10) 0.0297(2) Uani 1 2 d S T P . .
O1 O 0.41406(11) 1.03824(16) 0.21902(17) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.29994(11) 0.52940(17) -0.00550(17) 0.0276(4) Uani 1 1 d . . . . .
N1 N 0.31560(13) 0.9354(2) 0.3101(2) 0.0240(4) Uani 1 1 d D . . . .
H1 H 0.2872(18) 0.945(3) 0.364(2) 0.029 Uiso 1 1 d D U . . .
C1 C 0.31265(16) 0.8291(2) 0.2308(3) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.38031(13) 0.7592(3) 0.2071(3) 0.0255(5) Uani 1 1 d . . . . .
H2 H 0.4287 0.7816 0.2440 0.031 Uiso 1 1 calc R U . . .
C3 C 0.37835(17) 0.6567(2) 0.1301(3) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.4250 0.6086 0.1142 0.030 Uiso 1 1 calc R U . . .
C4 C 0.30736(14) 0.6251(3) 0.0761(3) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.23834(15) 0.6928(3) 0.1025(2) 0.0250(5) Uani 1 1 d . . . . .
H5 H 0.1895 0.6689 0.0677 0.030 Uiso 1 1 calc R U . . .
C6 C 0.24128(13) 0.7952(2) 0.1797(2) 0.0253(5) Uani 1 1 d . . . . .
H6 H 0.1945 0.8420 0.1976 0.030 Uiso 1 1 calc R U . . .
C7 C 0.36954(17) 1.1261(3) 0.4010(3) 0.0289(6) Uani 1 1 d . . . . .
H7A H 0.4140 1.1060 0.4524 0.043 Uiso 1 1 calc R U . . .
H7B H 0.3199 1.1206 0.4446 0.043 Uiso 1 1 calc R U . . .
H7C H 0.3759 1.2137 0.3702 0.043 Uiso 1 1 calc R U . . .
C8 C 0.36781(14) 1.0315(2) 0.3031(2) 0.0228(5) Uani 1 1 d . . . . .
C9 C 0.36995(17) 0.4593(3) -0.0376(3) 0.0327(6) Uani 1 1 d . . . . .
H9A H 0.4081 0.5186 -0.0733 0.049 Uiso 1 1 calc R U . . .
H9B H 0.3560 0.3913 -0.0930 0.049 Uiso 1 1 calc R U . . .
H9C H 0.3936 0.4202 0.0315 0.049 Uiso 1 1 calc R U . . .

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
Zn1 0.0229(2) 0.0199(2) 0.0176(3) -0.00017(16) 0.000 0.000
Cl1 0.0408(6) 0.0352(5) 0.0166(5) 0.0019(3) 0.000 0.000
Cl2 0.0381(5) 0.0209(4) 0.0302(5) -0.0041(3) 0.000 0.000
O1 0.0281(8) 0.0260(9) 0.0238(10) -0.0015(7) 0.0064(7) -0.0047(7)
O2 0.0317(8) 0.0277(9) 0.0235(10) -0.0057(7) -0.0053(8) -0.0008(7)
N1 0.0277(10) 0.0276(11) 0.0166(11) -0.0009(9) 0.0059(8) -0.0022(8)
C1 0.0275(14) 0.0217(12) 0.0174(12) 0.0019(9) 0.0045(11) -0.0021(9)
C2 0.0225(11) 0.0297(12) 0.0243(12) -0.0002(10) -0.0042(10) -0.0009(10)
C3 0.0233(13) 0.0261(14) 0.0249(15) -0.0019(9) -0.0029(11) 0.0021(8)
C4 0.0259(12) 0.0225(10) 0.0185(11) 0.0032(11) -0.0001(11) -0.0023(9)
C5 0.0202(11) 0.0304(12) 0.0244(15) 0.0017(11) -0.0031(10) -0.0038(10)
C6 0.0212(10) 0.0293(12) 0.0254(15) 0.0026(10) 0.0019(10) 0.0001(9)
C7 0.0350(14) 0.0277(11) 0.0242(14) -0.0045(12) 0.0044(12) -0.0039(11)
C8 0.0253(11) 0.0230(11) 0.0202(14) 0.0008(10) 0.0009(10) 0.0001(9)
C9 0.0381(14) 0.0332(13) 0.0269(15) -0.0059(12) 0.0034(12) 0.0011(11)

_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 O1 1.9834(18) 4_655 ?
Zn1 O1 1.9834(18) . ?
Zn1 Cl1 2.2212(10) . ?
Zn1 Cl2 2.2263(9) . ?
O1 C8 1.248(3) . ?
O2 C4 1.373(3) . ?
O2 C9 1.436(3) . ?
N1 C8 1.332(3) . ?
N1 C1 1.432(3) . ?
N1 H1 0.791(13) . ?
C1 C2 1.381(4) . ?
C1 C6 1.388(4) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.496(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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 Zn1 O1 94.12(11) 4_655 . ?
O1 Zn1 Cl1 107.23(6) 4_655 . ?
O1 Zn1 Cl1 107.23(6) . . ?
O1 Zn1 Cl2 116.52(5) 4_655 . ?
O1 Zn1 Cl2 116.52(5) . . ?
Cl1 Zn1 Cl2 113.27(4) . . ?
C8 O1 Zn1 136.68(16) . . ?
C4 O2 C9 117.8(2) . . ?
C8 N1 C1 123.9(2) . . ?
C8 N1 H1 111(2) . . ?
C1 N1 H1 125(2) . . ?
C2 C1 C6 120.2(2) . . ?
C2 C1 N1 120.0(2) . . ?
C6 C1 N1 119.8(2) . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
O2 C4 C3 123.8(2) . . ?
O2 C4 C5 115.9(2) . . ?
C3 C4 C5 120.3(2) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N1 120.3(2) . . ?
O1 C8 C7 122.6(2) . . ?
N1 C8 C7 117.1(2) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C1 C2 51.4(4) . . . . ?
C8 N1 C1 C6 -129.9(3) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
N1 C1 C2 C3 -179.6(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C9 O2 C4 C3 -0.7(4) . . . . ?
C9 O2 C4 C5 178.4(2) . . . . ?
C2 C3 C4 O2 176.8(3) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
O2 C4 C5 C6 -176.8(2) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
N1 C1 C6 C5 179.7(2) . . . . ?
Zn1 O1 C8 N1 -179.86(18) . . . . ?
Zn1 O1 C8 C7 -1.7(4) . . . . ?
C1 N1 C8 O1 5.7(4) . . . . ?
C1 N1 C8 C7 -172.5(2) . . . . ?

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
C7 H7C Cl2 0.98 2.95 3.714(3) 135.6 .
N1 H1 O2 0.791(13) 2.124(14) 2.912(3) 173(4) 6_565
C7 H7B O2 0.98 2.62 3.458(3) 144.1 6_565
C9 H9A Cl2 0.98 2.96 3.883(3) 158.4 2_674
C7 H7B Cg1 0.98 2.90 3.451(4) 117 4_575

_iucr_geom_hbonds_special_details 
;
Cg1 is the centroid of the C1...C6 benzene ring. 
;

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.057

_shelx_res_file                  
;

    shelx.res created by SHELXL-2014/7

TITL abdu30 in Cmc2(1)
CELL 1.54178  16.8955  10.3515  11.5475  90.000  90.000  90.000
ZERR    4.00   0.0006   0.0004   0.0005   0.000   0.000   0.000
LATT -7
SYMM -X, -Y, 0.5+Z
SYMM X, -Y, 0.5+Z
SYMM -X, Y, Z
SFAC C H O Cl Zn N
UNIT 72  88  16  8  4  8
L.S. 15
ACTA
BOND $H
FMAP 2
PLAN 5
mpla n1 c8 o2 c7
mpla 6 c1 c2 c3 c4 c5 c6 o2 c9
mpla c1_$1 C2_$1 c3_$1 c4_$1 c5_$1 c6_$1
eqiv $1 -x+1, y, z
eqiv $2 -x+1/2, -y+3/2, z+1/2
EQIV $3 -x+1, -y+2, z-1/2
eqiv $4 1-x,2-y,-1/2+z
HTAB C7 Cl2
HTAB N1 O2_$2
HTAB C7 O2_$2
HTAB C9 Cl2_$3
htab c9 cl2_$4
SIZE 0.05 0.12 0.25
CONF
DFIX 0.80 0.01 N1 H1
TEMP -123.000
TWIN
WGHT    0.049700    0.472600
BASF   0.07963
FVAR       0.13380
ZN1   5    0.500000    1.155230    0.167132    10.50000    0.02291    0.01992 =
         0.01759   -0.00017    0.00000    0.00000
CL1   4    0.500000    1.153160   -0.025212    10.50000    0.04084    0.03524 =
         0.01656    0.00191    0.00000    0.00000
CL2   4    0.500000    1.353616    0.241584    10.50000    0.03807    0.02090 =
         0.03023   -0.00413    0.00000    0.00000
O1    3    0.414060    1.038236    0.219015    11.00000    0.02814    0.02604 =
         0.02382   -0.00151    0.00641   -0.00473
O2    3    0.299945    0.529403   -0.005504    11.00000    0.03168    0.02767 =
         0.02352   -0.00568   -0.00531   -0.00077
N1    6    0.315605    0.935402    0.310121    11.00000    0.02768    0.02760 =
         0.01662   -0.00090    0.00592   -0.00216
H1    2    0.287190    0.944700    0.363904    11.00000   -1.20000
C1    1    0.312650    0.829149    0.230784    11.00000    0.02748    0.02172 =
         0.01739    0.00187    0.00453   -0.00211
C2    1    0.380309    0.759195    0.207120    11.00000    0.02253    0.02970 =
         0.02429   -0.00017   -0.00423   -0.00090
AFIX  43
H2    2    0.428657    0.781557    0.244031    11.00000   -1.20000
AFIX   0
C3    1    0.378354    0.656732    0.130078    11.00000    0.02326    0.02607 =
         0.02492   -0.00188   -0.00295    0.00206
AFIX  43
H3    2    0.424989    0.608598    0.114245    11.00000   -1.20000
AFIX   0
C4    1    0.307364    0.625082    0.076147    11.00000    0.02594    0.02246 =
         0.01846    0.00316   -0.00013   -0.00234
C5    1    0.238339    0.692799    0.102521    11.00000    0.02017    0.03044 =
         0.02437    0.00174   -0.00310   -0.00378
AFIX  43
H5    2    0.189537    0.668865    0.067743    11.00000   -1.20000
AFIX   0
C6    1    0.241279    0.795175    0.179706    11.00000    0.02123    0.02935 =
         0.02544    0.00265    0.00186    0.00013
AFIX  43
H6    2    0.194509    0.842031    0.197629    11.00000   -1.20000
AFIX   0
C7    1    0.369536    1.126102    0.401017    11.00000    0.03497    0.02766 =
         0.02418   -0.00454    0.00436   -0.00387
AFIX 137
H7A   2    0.414009    1.105964    0.452422    11.00000   -1.50000
H7B   2    0.319869    1.120629    0.444576    11.00000   -1.50000
H7C   2    0.375859    1.213698    0.370179    11.00000   -1.50000
AFIX   0
C8    1    0.367815    1.031461    0.303102    11.00000    0.02528    0.02305 =
         0.02017    0.00077    0.00093    0.00009
C9    1    0.369953    0.459311   -0.037645    11.00000    0.03809    0.03320 =
         0.02686   -0.00587    0.00338    0.00111
AFIX 137
H9A   2    0.408053    0.518572   -0.073321    11.00000   -1.50000
H9B   2    0.355994    0.391304   -0.093042    11.00000   -1.50000
H9C   2    0.393576    0.420236    0.031498    11.00000   -1.50000
REM  abdu30 in Cmc2(1)
REM R1 =  0.0258 for    1747 Fo > 4sig(Fo)  and  0.0259 for all    1754 data
REM    132 parameters refined using      2 restraints
REM Highest difference peak  0.442,  deepest hole -0.277,  1-sigma level  0.057
REM  abdu30 in Cmc2(1)
REM R1 =  0.0256 for    1747 Fo > 4sig(Fo)  and  0.0257 for all    1754 data
REM    133 parameters refined using      2 restraints
REM Highest difference peak  0.440,  deepest hole -0.275,  1-sigma level  0.057
AFIX   0
HKLF 4

REM  abdu30 in Cmc2(1)
REM R1 =  0.0256 for    1747 Fo > 4sig(Fo)  and  0.0257 for all    1754 data
REM    133 parameters refined using      2 restraints

END

WGHT      0.0497      0.4727

REM Highest difference peak  0.440,  deepest hole -0.275,  1-sigma level  0.057
Q1    1   0.4495  1.1185  0.1719  11.00000  0.05    0.44
Q2    1   0.5000  1.0718  0.2307  10.50000  0.05    0.33
Q3    1   0.5000  1.2466  0.2213  10.50000  0.05    0.28
Q4    1   0.5000  1.0972  0.0814  10.50000  0.05    0.27
Q5    1   0.5000  1.1954  0.0686  10.50000  0.05    0.26
;
_shelx_res_checksum              41003
