# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1406623'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H12 Cl2 Dy2 N2 O17'
_chemical_formula_weight         900.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   8.3451(17)
_cell_length_b                   19.104(4)
_cell_length_c                   15.096(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2406.7(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7270
_cell_measurement_theta_min      1.3489
_cell_measurement_theta_max      27.4849

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    6.472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5093
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'phi and omega scans'
_diffrn_measurement_method       '15x15 microns'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15220
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2837
_reflns_number_gt                2817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0293P)²+16.3847P] 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         2837
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
Dy1 Dy 0.42985(3) 0.2500 0.405338(15) 0.00790(9) Uani 1 2 d S . .
Dy2 Dy 0.57244(3) -0.2500 0.211082(16) 0.00785(8) Uani 1 2 d S . .
Cl1 Cl 0.16942(14) 0.04932(7) 0.56057(8) 0.0272(3) Uani 1 1 d . . .
C1 C 0.3881(5) 0.0754(2) 0.4344(3) 0.0143(8) Uani 1 1 d . . .
C2 C 0.2833(5) 0.0236(2) 0.4709(3) 0.0150(8) Uani 1 1 d . . .
C3 C 0.2747(5) -0.0425(2) 0.4371(3) 0.0164(8) Uani 1 1 d . . .
H3 H 0.2046 -0.0750 0.4614 0.020 Uiso 1 1 calc R . .
C4 C 0.3737(5) -0.0610(2) 0.3645(3) 0.0137(8) Uani 1 1 d . . .
C5 C 0.4742(5) -0.0122(2) 0.3292(3) 0.0173(8) Uani 1 1 d . . .
H5 H 0.5406 -0.0240 0.2820 0.021 Uiso 1 1 calc R . .
C6 C 0.3703(5) -0.1329(2) 0.3264(3) 0.0141(8) Uani 1 1 d . . .
C7 C 0.2617(7) 0.2500 0.5989(3) 0.0089(10) Uani 1 2 d S . .
C8 C 0.1229(7) 0.2500 0.5315(4) 0.0124(11) Uani 1 2 d S . .
C9 C 0.1921(5) 0.2908(2) 0.2440(3) 0.0138(8) Uani 1 1 d . . .
N1 N 0.4771(5) 0.05347(19) 0.3629(2) 0.0166(7) Uani 1 1 d . . .
H1 H 0.5351 0.0884 0.3364 0.020 Uiso 1 1 d R . .
O1 O 0.4030(4) 0.13618(16) 0.4627(2) 0.0173(6) Uani 1 1 d . . .
O1W O 0.6773(6) 0.2500 0.4760(4) 0.0444(17) Uani 1 2 d S . .
H1W H 0.7360 0.2857 0.4871 0.053 Uiso 1 1 d R . .
O2 O 0.4835(4) -0.14987(16) 0.2746(2) 0.0169(6) Uani 1 1 d . . .
O2W O -0.0798(12) 0.1483(8) 0.4001(8) 0.174(6) Uani 1 1 d . . .
H2WA H -0.1670 0.1224 0.3959 0.209 Uiso 1 1 d R . .
H2WB H -0.0393 0.1670 0.4453 0.209 Uiso 1 1 d R . .
O3 O 0.2554(4) -0.17191(16) 0.3473(2) 0.0171(6) Uani 1 1 d . . .
O4 O 0.4007(5) 0.2500 0.5717(3) 0.0106(8) Uani 1 2 d S . .
O5 O 0.2177(5) 0.2500 0.6807(3) 0.0132(8) Uani 1 2 d S . .
O6 O 0.1585(5) 0.2500 0.4514(3) 0.0156(9) Uani 1 2 d S . .
O7 O -0.0164(5) 0.2500 0.5624(3) 0.0221(10) Uani 1 2 d S . .
O8 O 0.2798(4) 0.31987(17) 0.2994(2) 0.0201(7) Uani 1 1 d . . .
O9 O 0.1039(4) 0.31936(17) 0.1881(2) 0.0207(7) 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
Dy1 O1W 2.324(5) . ?
Dy1 O1 2.351(3) 8_565 ?
Dy1 O1 2.351(3) . ?
Dy1 O6 2.369(4) . ?
Dy1 O9 2.419(3) 3 ?
Dy1 O9 2.419(3) 6_656 ?
Dy1 O8 2.430(3) 8_565 ?
Dy1 O8 2.430(3) . ?
Dy1 O4 2.524(4) . ?
Dy2 O2 2.265(3) . ?
Dy2 O2 2.265(3) 8 ?
Dy2 O7 2.293(4) 2_554 ?
Dy2 O3 2.309(3) 6_656 ?
Dy2 O3 2.309(3) 3_545 ?
Dy2 O5 2.395(4) 5_656 ?
Dy2 O5 2.464(4) 2_554 ?
Cl1 C2 1.726(4) . ?
C1 O1 1.245(5) . ?
C1 N1 1.374(6) . ?
C1 C2 1.431(6) . ?
C2 C3 1.363(6) . ?
C3 C4 1.417(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(6) . ?
C4 C6 1.490(6) . ?
C5 N1 1.354(5) . ?
C5 H5 0.9300 . ?
C6 O3 1.255(5) . ?
C6 O2 1.268(5) . ?
C7 O4 1.230(7) . ?
C7 O5 1.288(7) . ?
C7 C8 1.542(7) . ?
C8 O6 1.245(7) . ?
C8 O7 1.253(7) . ?
C9 O8 1.242(5) . ?
C9 O9 1.246(5) . ?
C9 C9 1.559(8) 8_565 ?
N1 H1 0.9169 . ?
O1W H1W 0.8558 . ?
O2W H2WA 0.8824 . ?
O2W H2WB 0.8400 . ?
O3 Dy2 2.309(3) 6_556 ?
O5 Dy2 2.395(4) 5_656 ?
O5 Dy2 2.464(4) 2 ?
O7 Dy2 2.293(4) 2 ?
O9 Dy1 2.419(3) 6_556 ?

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
O1W Dy1 O1 85.16(9) . 8_565 ?
O1W Dy1 O1 85.16(9) . . ?
O1 Dy1 O1 135.26(15) 8_565 . ?
O1W Dy1 O6 135.62(17) . . ?
O1 Dy1 O6 78.51(9) 8_565 . ?
O1 Dy1 O6 78.51(9) . . ?
O1W Dy1 O9 74.58(14) . 3 ?
O1 Dy1 O9 141.12(11) 8_565 3 ?
O1 Dy1 O9 76.44(11) . 3 ?
O6 Dy1 O9 138.15(10) . 3 ?
O1W Dy1 O9 74.58(14) . 6_656 ?
O1 Dy1 O9 76.44(11) 8_565 6_656 ?
O1 Dy1 O9 141.12(11) . 6_656 ?
O6 Dy1 O9 138.15(10) . 6_656 ?
O9 Dy1 O9 66.42(15) 3 6_656 ?
O1W Dy1 O8 139.44(10) . 8_565 ?
O1 Dy1 O8 134.52(11) 8_565 8_565 ?
O1 Dy1 O8 71.67(11) . 8_565 ?
O6 Dy1 O8 72.57(11) . 8_565 ?
O9 Dy1 O8 67.97(12) 3 8_565 ?
O9 Dy1 O8 103.09(11) 6_656 8_565 ?
O1W Dy1 O8 139.44(11) . . ?
O1 Dy1 O8 71.67(11) 8_565 . ?
O1 Dy1 O8 134.52(11) . . ?
O6 Dy1 O8 72.57(11) . . ?
O9 Dy1 O8 103.09(11) 3 . ?
O9 Dy1 O8 67.97(12) 6_656 . ?
O8 Dy1 O8 66.63(15) 8_565 . ?
O1W Dy1 O4 68.21(16) . . ?
O1 Dy1 O4 67.92(7) 8_565 . ?
O1 Dy1 O4 67.92(7) . . ?
O6 Dy1 O4 67.41(13) . . ?
O9 Dy1 O4 129.64(10) 3 . ?
O9 Dy1 O4 129.64(10) 6_656 . ?
O8 Dy1 O4 127.25(10) 8_565 . ?
O8 Dy1 O4 127.25(10) . . ?
O2 Dy2 O2 115.26(16) . 8 ?
O2 Dy2 O7 110.34(9) . 2_554 ?
O2 Dy2 O7 110.34(9) 8 2_554 ?
O2 Dy2 O3 80.35(11) . 6_656 ?
O2 Dy2 O3 157.49(11) 8 6_656 ?
O7 Dy2 O3 76.19(11) 2_554 6_656 ?
O2 Dy2 O3 157.49(11) . 3_545 ?
O2 Dy2 O3 80.35(11) 8 3_545 ?
O7 Dy2 O3 76.19(11) 2_554 3_545 ?
O3 Dy2 O3 80.49(16) 6_656 3_545 ?
O2 Dy2 O5 87.18(9) . 5_656 ?
O2 Dy2 O5 87.18(9) 8 5_656 ?
O7 Dy2 O5 144.77(14) 2_554 5_656 ?
O3 Dy2 O5 77.10(11) 6_656 5_656 ?
O3 Dy2 O5 77.10(11) 3_545 5_656 ?
O2 Dy2 O5 75.93(9) . 2_554 ?
O2 Dy2 O5 75.93(9) 8 2_554 ?
O7 Dy2 O5 67.51(14) 2_554 2_554 ?
O3 Dy2 O5 125.35(10) 6_656 2_554 ?
O3 Dy2 O5 125.35(10) 3_545 2_554 ?
O5 Dy2 O5 147.72(9) 5_656 2_554 ?
O1 C1 N1 120.0(4) . . ?
O1 C1 C2 125.0(4) . . ?
N1 C1 C2 115.0(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 Cl1 121.9(3) . . ?
C1 C2 Cl1 116.2(3) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 C6 119.4(4) . . ?
C3 C4 C6 121.2(4) . . ?
N1 C5 C4 119.8(4) . . ?
N1 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O3 C6 O2 124.9(4) . . ?
O3 C6 C4 117.7(4) . . ?
O2 C6 C4 117.4(4) . . ?
O4 C7 O5 126.0(5) . . ?
O4 C7 C8 119.2(5) . . ?
O5 C7 C8 114.7(5) . . ?
O6 C8 O7 125.7(5) . . ?
O6 C8 C7 117.5(5) . . ?
O7 C8 C7 116.8(5) . . ?
O8 C9 O9 127.5(4) . . ?
O8 C9 C9 116.6(2) . 8_565 ?
O9 C9 C9 116.0(2) . 8_565 ?
C5 N1 C1 124.5(4) . . ?
C5 N1 H1 121.3 . . ?
C1 N1 H1 114.0 . . ?
C1 O1 Dy1 138.2(3) . . ?
Dy1 O1W H1W 126.7 . . ?
C6 O2 Dy2 136.1(3) . . ?
H2WA O2W H2WB 128.9 . . ?
C6 O3 Dy2 142.5(3) . 6_556 ?
C7 O4 Dy1 115.0(3) . . ?
C7 O5 Dy2 116.4(3) . 5_656 ?
C7 O5 Dy2 117.3(3) . 2 ?
Dy2 O5 Dy2 126.26(17) 5_656 2 ?
C8 O6 Dy1 120.9(4) . . ?
C8 O7 Dy2 123.6(4) . 2 ?
C9 O8 Dy1 120.1(3) . . ?
C9 O9 Dy1 120.6(3) . 6_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.1(4) . . . . ?
N1 C1 C2 C3 0.5(6) . . . . ?
O1 C1 C2 Cl1 0.6(6) . . . . ?
N1 C1 C2 Cl1 -179.9(3) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
Cl1 C2 C3 C4 -178.7(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C6 179.0(4) . . . . ?
C3 C4 C5 N1 -0.8(7) . . . . ?
C6 C4 C5 N1 179.5(4) . . . . ?
C5 C4 C6 O3 -165.5(4) . . . . ?
C3 C4 C6 O3 14.8(6) . . . . ?
C5 C4 C6 O2 13.9(6) . . . . ?
C3 C4 C6 O2 -165.8(4) . . . . ?
O4 C7 C8 O6 0.000(2) . . . . ?
O5 C7 C8 O6 180.000(1) . . . . ?
O4 C7 C8 O7 180.000(1) . . . . ?
O5 C7 C8 O7 0.000(2) . . . . ?
C4 C5 N1 C1 2.4(7) . . . . ?
O1 C1 N1 C5 177.4(4) . . . . ?
C2 C1 N1 C5 -2.2(6) . . . . ?
N1 C1 O1 Dy1 41.5(6) . . . . ?
C2 C1 O1 Dy1 -139.0(4) . . . . ?
O1W Dy1 O1 C1 -117.8(5) . . . . ?
O1 Dy1 O1 C1 164.1(3) 8_565 . . . ?
O6 Dy1 O1 C1 103.7(5) . . . . ?
O9 Dy1 O1 C1 -42.5(4) 3 . . . ?
O9 Dy1 O1 C1 -59.8(5) 6_656 . . . ?
O8 Dy1 O1 C1 28.4(4) 8_565 . . . ?
O8 Dy1 O1 C1 52.6(5) . . . . ?
O4 Dy1 O1 C1 173.8(5) . . . . ?
O3 C6 O2 Dy2 -11.3(7) . . . . ?
C4 C6 O2 Dy2 169.3(3) . . . . ?
O2 Dy2 O2 C6 -17.8(5) 8 . . . ?
O7 Dy2 O2 C6 108.0(4) 2_554 . . . ?
O3 Dy2 O2 C6 179.3(4) 6_656 . . . ?
O3 Dy2 O2 C6 -148.7(4) 3_545 . . . ?
O5 Dy2 O2 C6 -103.3(4) 5_656 . . . ?
O5 Dy2 O2 C6 48.9(4) 2_554 . . . ?
O2 C6 O3 Dy2 -43.5(7) . . . 6_556 ?
C4 C6 O3 Dy2 135.9(4) . . . 6_556 ?
O5 C7 O4 Dy1 180.000(1) . . . . ?
C8 C7 O4 Dy1 0.000(1) . . . . ?
O1W Dy1 O4 C7 180.000(1) . . . . ?
O1 Dy1 O4 C7 86.32(9) 8_565 . . . ?
O1 Dy1 O4 C7 -86.32(9) . . . . ?
O6 Dy1 O4 C7 0.000(1) . . . . ?
O9 Dy1 O4 C7 -134.66(12) 3 . . . ?
O9 Dy1 O4 C7 134.66(12) 6_656 . . . ?
O8 Dy1 O4 C7 -43.63(11) 8_565 . . . ?
O8 Dy1 O4 C7 43.63(11) . . . . ?
O4 C7 O5 Dy2 0.000(2) . . . 5_656 ?
C8 C7 O5 Dy2 180.0 . . . 5_656 ?
O4 C7 O5 Dy2 180.000(1) . . . 2 ?
C8 C7 O5 Dy2 0.000(1) . . . 2 ?
O7 C8 O6 Dy1 180.000(1) . . . . ?
C7 C8 O6 Dy1 0.000(1) . . . . ?
O1W Dy1 O6 C8 0.000(1) . . . . ?
O1 Dy1 O6 C8 -70.68(8) 8_565 . . . ?
O1 Dy1 O6 C8 70.68(8) . . . . ?
O9 Dy1 O6 C8 124.83(15) 3 . . . ?
O9 Dy1 O6 C8 -124.83(15) 6_656 . . . ?
O8 Dy1 O6 C8 144.86(8) 8_565 . . . ?
O8 Dy1 O6 C8 -144.86(8) . . . . ?
O4 Dy1 O6 C8 0.000(1) . . . . ?
O6 C8 O7 Dy2 180.0 . . . 2 ?
C7 C8 O7 Dy2 0.000(1) . . . 2 ?
O9 C9 O8 Dy1 177.1(3) . . . . ?
C9 C9 O8 Dy1 -3.0(3) 8_565 . . . ?
O1W Dy1 O8 C9 143.4(3) . . . . ?
O1 Dy1 O8 C9 -158.2(3) 8_565 . . . ?
O1 Dy1 O8 C9 -21.9(4) . . . . ?
O6 Dy1 O8 C9 -74.9(3) . . . . ?
O9 Dy1 O8 C9 61.9(3) 3 . . . ?
O9 Dy1 O8 C9 119.4(3) 6_656 . . . ?
O8 Dy1 O8 C9 3.2(4) 8_565 . . . ?
O4 Dy1 O8 C9 -116.8(3) . . . . ?
O8 C9 O9 Dy1 -175.5(3) . . . 6_556 ?
C9 C9 O9 Dy1 4.6(3) 8_565 . . 6_556 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.177
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1406624'
_audit_update_record             
;
2015-06-15 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H24 Cl2 Gd N2 O17'
_chemical_formula_weight         708.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1650 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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                   8.0109(16)
_cell_length_b                   28.894(6)
_cell_length_c                   11.816(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.59(2)
_cell_angle_gamma                90.00
_cell_volume                     2354.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5198
_cell_measurement_theta_min      2.4490
_cell_measurement_theta_max      27.4798

_exptl_crystal_description       plate
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13291
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4159
_reflns_number_gt                3861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0485P)²+16.8807P] 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         4159
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Gd1 Gd -0.40889(5) -0.044767(11) 0.34514(3) 0.02240(14) Uani 1 1 d . . .
Cl1 Cl -0.2702(3) -0.30899(6) 0.36953(17) 0.0281(4) Uani 1 1 d . . .
Cl2 Cl -0.4290(2) 0.24672(6) 0.53452(17) 0.0256(4) Uani 1 1 d . . .
O1 O -0.3034(7) -0.09984(16) 0.2220(5) 0.0297(11) Uani 1 1 d . . .
O1W O -0.7203(7) -0.00835(17) 0.2900(5) 0.0316(11) Uani 1 1 d . . .
H1WA H -0.8114 -0.0280 0.2511 0.047 Uiso 1 1 d R . .
H1WB H -0.7418 0.0147 0.2393 0.047 Uiso 1 1 d R . .
O2 O -0.2618(7) -0.12375(17) 0.4117(5) 0.0303(11) Uani 1 1 d . . .
O2W O -0.6681(8) -0.10007(18) 0.2301(5) 0.0366(13) Uani 1 1 d . . .
H2WA H -0.7768 -0.0882 0.2144 0.055 Uiso 1 1 d R . .
H2WB H -0.6457 -0.1247 0.2772 0.055 Uiso 1 1 d R . .
O3 O -0.0581(7) -0.30718(16) 0.2211(5) 0.0282(11) Uani 1 1 d . . .
O3W O -0.5443(8) -0.01107(18) 0.1304(5) 0.0357(12) Uani 1 1 d . . .
H3WA H -0.6233 0.0121 0.1197 0.053 Uiso 1 1 d R . .
H3WB H -0.6116 -0.0318 0.0687 0.053 Uiso 1 1 d R . .
O4 O -0.3595(7) 0.03745(16) 0.4000(5) 0.0294(11) Uani 1 1 d . . .
O5 O -0.5369(7) 0.06421(15) 0.4830(5) 0.0246(10) Uani 1 1 d . . .
O6 O -0.1860(7) 0.24891(15) 0.4073(5) 0.0249(10) Uani 1 1 d . . .
O7 O -0.1345(7) -0.01360(17) 0.3324(5) 0.0303(11) Uani 1 1 d . . .
O7W O -0.7430(12) -0.1616(2) 0.0465(7) 0.0579(19) Uani 1 1 d G . .
H7WA H -0.6761 -0.1530 0.1262 0.087 Uiso 1 1 d G . .
H7WB H -0.7847 -0.1889 0.0432 0.087 Uiso 1 1 d G . .
O8 O 0.1157(7) 0.03603(18) 0.4392(5) 0.0302(11) Uani 1 1 d . . .
O9W O -0.7649(9) -0.0502(2) -0.1162(6) 0.0416(14) Uani 1 1 d G . .
H9WA H -0.8744 -0.0636 -0.1521 0.062 Uiso 1 1 d G . .
H9WB H -0.7703 -0.0272 -0.1629 0.062 Uiso 1 1 d G . .
N1 N -0.0558(8) -0.22909(18) 0.2027(5) 0.0204(12) Uani 1 1 d . . .
H1 H 0.0101 -0.2320 0.1641 0.025 Uiso 1 1 calc R . .
N2 N -0.1857(8) 0.17103(19) 0.3803(6) 0.0229(12) Uani 1 1 d . . .
H2 H -0.1116 0.1751 0.3482 0.028 Uiso 1 1 calc R . .
C1 C -0.1039(9) -0.2687(2) 0.2444(6) 0.0193(13) Uani 1 1 d . . .
C2 C -0.2039(9) -0.2610(2) 0.3145(6) 0.0207(14) Uani 1 1 d . . .
C3 C -0.2460(9) -0.2174(2) 0.3362(6) 0.0206(13) Uani 1 1 d . . .
H3 H -0.3065 -0.2134 0.3849 0.025 Uiso 1 1 calc R . .
C4 C -0.2000(9) -0.1785(2) 0.2866(6) 0.0218(14) Uani 1 1 d . . .
C5 C -0.1061(9) -0.1851(2) 0.2188(7) 0.0237(14) Uani 1 1 d . . .
H5 H -0.0761 -0.1599 0.1835 0.028 Uiso 1 1 calc R . .
C6 C -0.2559(9) -0.1314(2) 0.3102(7) 0.0232(14) Uani 1 1 d . . .
C7 C -0.2415(9) 0.2097(2) 0.4200(6) 0.0186(13) Uani 1 1 d . . .
C8 C -0.3590(9) 0.2001(2) 0.4764(6) 0.0187(13) Uani 1 1 d . . .
C9 C -0.4170(9) 0.1561(2) 0.4841(6) 0.0220(14) Uani 1 1 d . . .
H9 H -0.4963 0.1513 0.5193 0.026 Uiso 1 1 calc R . .
C10 C -0.3550(9) 0.1177(2) 0.4376(6) 0.0191(13) Uani 1 1 d . . .
C11 C -0.2385(9) 0.1264(2) 0.3876(6) 0.0226(14) Uani 1 1 d . . .
H11 H -0.1944 0.1020 0.3582 0.027 Uiso 1 1 calc R . .
C12 C -0.4204(10) 0.0693(2) 0.4413(7) 0.0235(14) Uani 1 1 d . . .
C13 C -0.0056(11) 0.0060(3) 0.4339(7) 0.0303(16) Uani 1 1 d . . .
O4W O -0.7329(9) 0.07188(19) 0.0992(6) 0.0436(14) Uani 1 1 d G . .
H4WA H -0.6627 0.0922 0.0914 0.065 Uiso 1 1 d G . .
H4WB H -0.7625 0.0809 0.1552 0.065 Uiso 1 1 d G . .
O8W O -0.1024(9) -0.39936(18) 0.2568(5) 0.0403(13) Uani 1 1 d G . .
H8WA H -0.1522 -0.4117 0.1811 0.060 Uiso 1 1 d G . .
H8WB H -0.1003 -0.3701 0.2496 0.060 Uiso 1 1 d G . .
O6W O -0.5104(9) -0.1219(2) -0.0472(6) 0.0444(14) Uani 1 1 d G . .
H6WA H -0.4287 -0.1196 0.0345 0.067 Uiso 1 1 d G . .
H6WB H -0.5941 -0.1004 -0.0704 0.067 Uiso 1 1 d G . .
O5W O -1.0232(8) -0.0667(2) 0.1593(6) 0.0415(14) Uani 1 1 d G . .
H5WA H -1.0767 -0.0706 0.0768 0.062 Uiso 1 1 d G . .
H5WB H -1.0986 -0.0764 0.1851 0.062 Uiso 1 1 d G . .


_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
Gd1 O5 2.351(4) 3_456 ?
Gd1 O3W 2.400(5) . ?
Gd1 O2W 2.417(5) . ?
Gd1 O4 2.441(5) . ?
Gd1 O8 2.446(5) 3_556 ?
Gd1 O7 2.450(5) . ?
Gd1 O1W 2.470(5) . ?
Gd1 O2 2.504(5) . ?
Gd1 O1 2.572(5) . ?
Gd1 C6 2.908(7) . ?
Cl1 C2 1.725(7) . ?
Cl2 C8 1.730(6) . ?
O1 C6 1.289(8) . ?
O1W H1WA 0.8521 . ?
O1W H1WB 0.8515 . ?
O2 C6 1.244(8) . ?
O2W H2WA 0.8646 . ?
O2W H2WB 0.8645 . ?
O3 C1 1.245(8) . ?
O3W H3WA 0.8856 . ?
O3W H3WB 0.8840 . ?
O4 C12 1.251(8) . ?
O5 C12 1.266(8) . ?
O5 Gd1 2.351(4) 3_456 ?
O6 C7 1.254(8) . ?
O7 C13 1.251(9) . ?
O7W H7WA 0.8501 . ?
O7W H7WB 0.8495 . ?
O8 C13 1.281(9) . ?
O8 Gd1 2.446(5) 3_556 ?
O9W H9WA 0.8500 . ?
O9W H9WB 0.8501 . ?
N1 C1 1.376(8) . ?
N1 C5 1.377(8) . ?
N1 H1 0.8600 . ?
N2 C7 1.371(8) . ?
N2 C11 1.374(8) . ?
N2 H2 0.8600 . ?
C1 C2 1.433(9) . ?
C2 C3 1.362(9) . ?
C3 C4 1.401(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(9) . ?
C4 C6 1.501(9) . ?
C5 H5 0.9300 . ?
C7 C8 1.431(8) . ?
C8 C9 1.371(9) . ?
C9 C10 1.434(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.358(9) . ?
C10 C12 1.502(9) . ?
C11 H11 0.9300 . ?
C13 C13 1.557(14) 3_556 ?
O4W H4WA 0.8499 . ?
O4W H4WB 0.8497 . ?
O8W H8WA 0.8499 . ?
O8W H8WB 0.8503 . ?
O6W H6WA 0.8499 . ?
O6W H6WB 0.8499 . ?
O5W H5WA 0.8499 . ?
O5W H5WB 0.8501 . ?

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
O5 Gd1 O3W 145.83(18) 3_456 . ?
O5 Gd1 O2W 81.06(18) 3_456 . ?
O3W Gd1 O2W 82.91(19) . . ?
O5 Gd1 O4 94.54(16) 3_456 . ?
O3W Gd1 O4 79.11(18) . . ?
O2W Gd1 O4 140.33(18) . . ?
O5 Gd1 O8 68.06(16) 3_456 3_556 ?
O3W Gd1 O8 137.50(18) . 3_556 ?
O2W Gd1 O8 138.51(18) . 3_556 ?
O4 Gd1 O8 71.51(18) . 3_556 ?
O5 Gd1 O7 135.00(17) 3_456 . ?
O3W Gd1 O7 73.90(18) . . ?
O2W Gd1 O7 138.52(17) . . ?
O4 Gd1 O7 68.25(16) . . ?
O8 Gd1 O7 67.06(16) 3_556 . ?
O5 Gd1 O1W 73.98(17) 3_456 . ?
O3W Gd1 O1W 72.28(18) . . ?
O2W Gd1 O1W 70.73(17) . . ?
O4 Gd1 O1W 70.18(17) . . ?
O8 Gd1 O1W 122.45(17) 3_556 . ?
O7 Gd1 O1W 130.12(17) . . ?
O5 Gd1 O2 77.00(16) 3_456 . ?
O3W Gd1 O2 126.09(17) . . ?
O2W Gd1 O2 72.93(18) . . ?
O4 Gd1 O2 144.74(18) . . ?
O8 Gd1 O2 73.61(17) 3_556 . ?
O7 Gd1 O2 93.49(17) . . ?
O1W Gd1 O2 136.20(17) . . ?
O5 Gd1 O1 126.82(15) 3_456 . ?
O3W Gd1 O1 75.80(17) . . ?
O2W Gd1 O1 73.03(17) . . ?
O4 Gd1 O1 134.17(15) . . ?
O8 Gd1 O1 103.62(16) 3_556 . ?
O7 Gd1 O1 68.23(16) . . ?
O1W Gd1 O1 133.85(17) . . ?
O2 Gd1 O1 51.43(15) . . ?
O5 Gd1 C6 101.14(17) 3_456 . ?
O3W Gd1 C6 101.28(19) . . ?
O2W Gd1 C6 69.77(18) . . ?
O4 Gd1 C6 148.50(17) . . ?
O8 Gd1 C6 89.20(18) 3_556 . ?
O7 Gd1 C6 81.47(17) . . ?
O1W Gd1 C6 140.47(18) . . ?
O2 Gd1 C6 25.19(17) . . ?
O1 Gd1 C6 26.30(17) . . ?
C6 O1 Gd1 91.5(4) . . ?
Gd1 O1W H1WA 109.3 . . ?
Gd1 O1W H1WB 109.5 . . ?
H1WA O1W H1WB 109.4 . . ?
C6 O2 Gd1 95.9(4) . . ?
Gd1 O2W H2WA 109.9 . . ?
Gd1 O2W H2WB 110.1 . . ?
H2WA O2W H2WB 108.7 . . ?
Gd1 O3W H3WA 111.3 . . ?
Gd1 O3W H3WB 110.8 . . ?
H3WA O3W H3WB 107.6 . . ?
C12 O4 Gd1 141.0(4) . . ?
C12 O5 Gd1 149.4(5) . 3_456 ?
C13 O7 Gd1 115.8(4) . . ?
H7WA O7W H7WB 109.5 . . ?
C13 O8 Gd1 115.0(4) . 3_556 ?
H9WA O9W H9WB 109.5 . . ?
C1 N1 C5 124.3(5) . . ?
C1 N1 H1 117.8 . . ?
C5 N1 H1 117.8 . . ?
C7 N2 C11 125.4(5) . . ?
C7 N2 H2 117.3 . . ?
C11 N2 H2 117.3 . . ?
O3 C1 N1 119.8(6) . . ?
O3 C1 C2 125.4(6) . . ?
N1 C1 C2 114.8(5) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 Cl1 121.3(5) . . ?
C1 C2 Cl1 117.6(5) . . ?
C2 C3 C4 121.4(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.3(6) . . ?
C5 C4 C6 122.8(6) . . ?
C3 C4 C6 118.9(6) . . ?
C4 C5 N1 119.9(6) . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
O2 C6 O1 120.9(6) . . ?
O2 C6 C4 120.1(6) . . ?
O1 C6 C4 118.9(6) . . ?
O2 C6 Gd1 58.9(3) . . ?
O1 C6 Gd1 62.2(3) . . ?
C4 C6 Gd1 173.3(4) . . ?
O6 C7 N2 119.9(6) . . ?
O6 C7 C8 126.1(6) . . ?
N2 C7 C8 114.0(6) . . ?
C9 C8 C7 122.4(6) . . ?
C9 C8 Cl2 120.4(5) . . ?
C7 C8 Cl2 117.2(5) . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.2(6) . . ?
C11 C10 C12 120.7(6) . . ?
C9 C10 C12 121.1(6) . . ?
C10 C11 N2 120.1(6) . . ?
C10 C11 H11 119.9 . . ?
N2 C11 H11 119.9 . . ?
O4 C12 O5 125.2(6) . . ?
O4 C12 C10 117.6(6) . . ?
O5 C12 C10 117.2(6) . . ?
O7 C13 O8 126.1(7) . . ?
O7 C13 C13 117.4(8) . 3_556 ?
O8 C13 C13 116.5(8) . 3_556 ?
H4WA O4W H4WB 109.5 . . ?
H8WA O8W H8WB 109.5 . . ?
H6WA O6W H6WB 109.5 . . ?
H5WA O5W H5WB 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
O5 Gd1 O1 C6 -14.1(5) 3_456 . . . ?
O3W Gd1 O1 C6 -165.3(4) . . . . ?
O2W Gd1 O1 C6 -78.5(4) . . . . ?
O4 Gd1 O1 C6 135.8(4) . . . . ?
O8 Gd1 O1 C6 58.5(4) 3_556 . . . ?
O7 Gd1 O1 C6 116.6(4) . . . . ?
O1W Gd1 O1 C6 -118.1(4) . . . . ?
O2 Gd1 O1 C6 2.9(4) . . . . ?
O5 Gd1 O2 C6 163.1(4) 3_456 . . . ?
O3W Gd1 O2 C6 11.2(5) . . . . ?
O2W Gd1 O2 C6 78.6(4) . . . . ?
O4 Gd1 O2 C6 -117.6(4) . . . . ?
O8 Gd1 O2 C6 -126.3(4) 3_556 . . . ?
O7 Gd1 O2 C6 -61.4(4) . . . . ?
O1W Gd1 O2 C6 113.7(4) . . . . ?
O1 Gd1 O2 C6 -3.0(4) . . . . ?
O5 Gd1 O4 C12 -36.8(8) 3_456 . . . ?
O3W Gd1 O4 C12 109.3(8) . . . . ?
O2W Gd1 O4 C12 44.7(9) . . . . ?
O8 Gd1 O4 C12 -101.9(8) 3_556 . . . ?
O7 Gd1 O4 C12 -173.9(8) . . . . ?
O1W Gd1 O4 C12 34.3(7) . . . . ?
O2 Gd1 O4 C12 -110.6(8) . . . . ?
O1 Gd1 O4 C12 166.9(7) . . . . ?
C6 Gd1 O4 C12 -156.9(7) . . . . ?
O5 Gd1 O7 C13 -18.6(6) 3_456 . . . ?
O3W Gd1 O7 C13 139.7(5) . . . . ?
O2W Gd1 O7 C13 -161.6(5) . . . . ?
O4 Gd1 O7 C13 55.3(5) . . . . ?
O8 Gd1 O7 C13 -23.1(5) 3_556 . . . ?
O1W Gd1 O7 C13 90.8(5) . . . . ?
O2 Gd1 O7 C13 -93.6(5) . . . . ?
O1 Gd1 O7 C13 -139.4(5) . . . . ?
C6 Gd1 O7 C13 -115.8(5) . . . . ?
C5 N1 C1 O3 177.4(6) . . . . ?
C5 N1 C1 C2 -3.4(9) . . . . ?
O3 C1 C2 C3 179.3(6) . . . . ?
N1 C1 C2 C3 0.1(9) . . . . ?
O3 C1 C2 Cl1 -1.1(9) . . . . ?
N1 C1 C2 Cl1 179.8(5) . . . . ?
C1 C2 C3 C4 2.5(10) . . . . ?
Cl1 C2 C3 C4 -177.1(5) . . . . ?
C2 C3 C4 C5 -1.9(10) . . . . ?
C2 C3 C4 C6 178.1(6) . . . . ?
C3 C4 C5 N1 -1.2(10) . . . . ?
C6 C4 C5 N1 178.8(6) . . . . ?
C1 N1 C5 C4 4.0(10) . . . . ?
Gd1 O2 C6 O1 5.5(7) . . . . ?
Gd1 O2 C6 C4 -172.3(5) . . . . ?
Gd1 O1 C6 O2 -5.3(7) . . . . ?
Gd1 O1 C6 C4 172.5(5) . . . . ?
C5 C4 C6 O2 -148.9(7) . . . . ?
C3 C4 C6 O2 31.1(9) . . . . ?
C5 C4 C6 O1 33.2(10) . . . . ?
C3 C4 C6 O1 -146.8(6) . . . . ?
C5 C4 C6 Gd1 131(4) . . . . ?
C3 C4 C6 Gd1 -49(4) . . . . ?
O5 Gd1 C6 O2 -16.8(4) 3_456 . . . ?
O3W Gd1 C6 O2 -170.8(4) . . . . ?
O2W Gd1 C6 O2 -92.8(4) . . . . ?
O4 Gd1 C6 O2 101.7(5) . . . . ?
O8 Gd1 C6 O2 50.7(4) 3_556 . . . ?
O7 Gd1 C6 O2 117.6(4) . . . . ?
O1W Gd1 C6 O2 -95.0(5) . . . . ?
O1 Gd1 C6 O2 174.7(7) . . . . ?
O5 Gd1 C6 O1 168.5(4) 3_456 . . . ?
O3W Gd1 C6 O1 14.5(4) . . . . ?
O2W Gd1 C6 O1 92.5(4) . . . . ?
O4 Gd1 C6 O1 -73.0(5) . . . . ?
O8 Gd1 C6 O1 -124.0(4) 3_556 . . . ?
O7 Gd1 C6 O1 -57.1(4) . . . . ?
O1W Gd1 C6 O1 90.3(4) . . . . ?
O2 Gd1 C6 O1 -174.7(7) . . . . ?
O5 Gd1 C6 C4 67(4) 3_456 . . . ?
O3W Gd1 C6 C4 -87(4) . . . . ?
O2W Gd1 C6 C4 -9(4) . . . . ?
O4 Gd1 C6 C4 -174(4) . . . . ?
O8 Gd1 C6 C4 135(4) 3_556 . . . ?
O7 Gd1 C6 C4 -158(4) . . . . ?
O1W Gd1 C6 C4 -11(4) . . . . ?
O2 Gd1 C6 C4 84(4) . . . . ?
O1 Gd1 C6 C4 -101(4) . . . . ?
C11 N2 C7 O6 -179.2(6) . . . . ?
C11 N2 C7 C8 2.1(9) . . . . ?
O6 C7 C8 C9 178.5(6) . . . . ?
N2 C7 C8 C9 -2.8(9) . . . . ?
O6 C7 C8 Cl2 -0.9(9) . . . . ?
N2 C7 C8 Cl2 177.8(5) . . . . ?
C7 C8 C9 C10 1.7(10) . . . . ?
Cl2 C8 C9 C10 -178.9(5) . . . . ?
C8 C9 C10 C11 0.3(10) . . . . ?
C8 C9 C10 C12 -178.3(6) . . . . ?
C9 C10 C11 N2 -1.1(10) . . . . ?
C12 C10 C11 N2 177.6(6) . . . . ?
C7 N2 C11 C10 -0.2(10) . . . . ?
Gd1 O4 C12 O5 7.5(13) . . . . ?
Gd1 O4 C12 C10 -170.6(5) . . . . ?
Gd1 O5 C12 O4 82.3(11) 3_456 . . . ?
Gd1 O5 C12 C10 -99.5(9) 3_456 . . . ?
C11 C10 C12 O4 1.9(10) . . . . ?
C9 C10 C12 O4 -179.5(6) . . . . ?
C11 C10 C12 O5 -176.4(6) . . . . ?
C9 C10 C12 O5 2.2(10) . . . . ?
Gd1 O7 C13 O8 -157.4(6) . . . . ?
Gd1 O7 C13 C13 20.5(10) . . . 3_556 ?
Gd1 O8 C13 O7 -158.9(6) 3_556 . . . ?
Gd1 O8 C13 C13 23.1(10) 3_556 . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.163
