# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jian Zhao'
_publ_contact_author_address     
;
xi'an
710069
;

_publ_contact_author_email       jszhao@nwu.edu.cn
loop_
_publ_author_name
'Xun Feng.'
'Li Wang.'
'Jian Wang.'
C.Xie
'Jian Zhao.'
'Sun Qian.'

data_a
_database_code_depnum_ccdc_archive 'CCDC 772043'
#TrackingRef '- A.cif'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C15 H11 Dy N2 O8'

_chemical_formula_weight         509.76

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   C2/c

loop_

_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   28.549(2)

_cell_length_b                   14.4101(11)

_cell_length_c                   13.4766(10)

_cell_angle_alpha                90.00

_cell_angle_beta                 97.5840(10)

_cell_angle_gamma                90.00

_cell_volume                     5495.7(7)

_cell_formula_units_Z            8

_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9789

_cell_measurement_theta_min      2.58

_cell_measurement_theta_max      28.20

_exptl_crystal_description       block

_exptl_crystal_colour            brown

_exptl_crystal_size_max          0.46

_exptl_crystal_size_mid          0.25

_exptl_crystal_size_min          0.22

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.232

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1960

_exptl_absorpt_coefficient_mu    2.748

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.3646

_exptl_absorpt_correction_T_max  0.5831

_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      296(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 detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         0

_diffrn_standards_interval_count 0

_diffrn_standards_interval_time  0

_diffrn_standards_decay_%        0

_diffrn_reflns_number            20540

_diffrn_reflns_av_R_equivalents  0.0241

_diffrn_reflns_av_sigmaI/netI    0.0212

_diffrn_reflns_limit_h_min       -34

_diffrn_reflns_limit_h_max       34

_diffrn_reflns_limit_k_min       -17

_diffrn_reflns_limit_k_max       17

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         2.58

_diffrn_reflns_theta_max         25.50

_reflns_number_total             5124

_reflns_number_gt                4384

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_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^)+(0.1599P)^2^+1.9713P] 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         5124

_refine_ls_number_parameters     235

_refine_ls_number_restraints     36

_refine_ls_R_factor_all          0.0528

_refine_ls_R_factor_gt           0.0480

_refine_ls_wR_factor_ref         0.1885

_refine_ls_wR_factor_gt          0.1777

_refine_ls_goodness_of_fit_ref   1.025

_refine_ls_restrained_S_all      1.202

_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

Dy1 Dy 0.183280(9) 0.70657(2) 0.96327(2) 0.0357(2) Uani 1 1 d U . .
O1 O 0.3006(2) 0.7310(4) 0.8750(4) 0.0483(13) Uani 1 1 d . . .
O2 O 0.23349(19) 0.6509(4) 0.8511(4) 0.0541(9) Uani 1 1 d U . .
O3 O 0.21012(17) 0.4228(3) 0.5664(4) 0.0511(13) Uani 1 1 d . . .
O4 O 0.27232(19) 0.3378(3) 0.5533(4) 0.0526(13) Uani 1 1 d . . .
O5 O 0.6189(2) 0.6828(5) 0.4833(6) 0.079(2) Uani 1 1 d . . .
O6 O 0.6106(2) 0.8248(4) 0.5320(5) 0.0647(17) Uani 1 1 d . . .
O7 O 0.1495(2) 0.7618(5) 0.8038(5) 0.0715(10) Uani 1 1 d U . .
H7A H 0.1343 0.7247 0.7623 0.086 Uiso 1 1 d R . .
H7B H 0.1527 0.8183 0.7879 0.086 Uiso 1 1 d R . .
O8 O 0.1454(2) 0.5736(5) 0.8798(5) 0.0686(10) Uani 1 1 d U . .
H8A H 0.1310 0.5789 0.8206 0.082 Uiso 1 1 d R . .
H8B H 0.1462 0.5215 0.9094 0.082 Uiso 1 1 d R . .
N1 N 0.4050(2) 0.5755(5) 0.6415(6) 0.0646(19) Uani 1 1 d . . .
N2 N 0.4204(3) 0.6543(5) 0.6549(6) 0.074(2) Uani 1 1 d . . .
C1 C 0.2943(2) 0.6078(5) 0.7593(5) 0.0447(16) Uani 1 1 d . . .
C2 C 0.2668(2) 0.5402(5) 0.7066(5) 0.0456(16) Uani 1 1 d . . .
H2 H 0.2354 0.5335 0.7166 0.055 Uiso 1 1 calc R . .
C3 C 0.2853(2) 0.4822(5) 0.6391(6) 0.0463(16) Uani 1 1 d . . .
C4 C 0.3315(3) 0.4944(5) 0.6212(6) 0.0473(17) Uani 1 1 d . . .
H4 H 0.3440 0.4560 0.5757 0.057 Uiso 1 1 calc R . .
C5 C 0.3587(3) 0.5614(5) 0.6691(6) 0.0542(18) Uani 1 1 d . . .
C6 C 0.3398(3) 0.6202(5) 0.7381(6) 0.0506(19) Uani 1 1 d . . .
H6 H 0.3582 0.6677 0.7694 0.061 Uiso 1 1 calc R . .
C7 C 0.2531(3) 0.4095(5) 0.5840(6) 0.0481(18) Uani 1 1 d . . .
C8 C 0.2751(3) 0.6681(6) 0.8347(6) 0.0490(18) Uani 1 1 d . . .
C9 C 0.4654(3) 0.6694(7) 0.6243(7) 0.066(2) Uani 1 1 d . . .
C10 C 0.4941(3) 0.6010(6) 0.5926(8) 0.067(2) Uani 1 1 d . . .
H10 H 0.4847 0.5391 0.5917 0.081 Uiso 1 1 calc R . .
C11 C 0.5371(3) 0.6259(7) 0.5618(8) 0.069(2) Uani 1 1 d . . .
H11 H 0.5568 0.5799 0.5421 0.082 Uiso 1 1 calc R . .
C12 C 0.5509(3) 0.7162(6) 0.5602(8) 0.058(2) Uani 1 1 d . . .
C13 C 0.5234(4) 0.7847(7) 0.5956(12) 0.096(5) Uani 1 1 d . . .
H13 H 0.5329 0.8465 0.5968 0.115 Uiso 1 1 calc R . .
C14 C 0.4812(4) 0.7584(7) 0.6295(13) 0.115(5) Uani 1 1 d . . .
H14 H 0.4633 0.8034 0.6566 0.137 Uiso 1 1 calc R . .
C15 C 0.5968(3) 0.7446(7) 0.5214(7) 0.057(2) Uani 1 1 d . . .

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

Dy1 0.0241(3) 0.0392(3) 0.0462(3) -0.00082(10) 0.01409(18) 0.00394(9)
O1 0.055(3) 0.043(2) 0.052(3) -0.015(2) 0.027(3) -0.014(3)
O2 0.0558(11) 0.0576(14) 0.0529(13) -0.0092(10) 0.0220(10) 0.0020(9)
O3 0.039(3) 0.033(2) 0.082(4) -0.007(2) 0.009(2) -0.004(2)
O4 0.053(3) 0.036(3) 0.076(3) -0.013(2) 0.033(3) -0.010(2)
O5 0.045(4) 0.085(4) 0.117(6) -0.036(4) 0.046(4) -0.025(3)
O6 0.038(3) 0.050(3) 0.114(5) -0.001(3) 0.043(3) -0.008(3)
O7 0.0714(14) 0.0743(13) 0.0665(12) 0.0069(11) 0.0007(10) 0.0072(10)
O8 0.0671(14) 0.0678(11) 0.0709(15) -0.0068(9) 0.0087(11) -0.0176(11)
N1 0.045(4) 0.070(4) 0.087(5) -0.034(4) 0.038(3) -0.021(3)
N2 0.053(4) 0.070(5) 0.110(6) -0.030(4) 0.051(4) -0.021(4)
C1 0.033(3) 0.048(4) 0.056(4) -0.015(3) 0.017(3) -0.004(3)
C2 0.035(3) 0.043(4) 0.063(4) -0.011(3) 0.025(3) -0.014(3)
C3 0.036(4) 0.044(4) 0.064(4) -0.017(3) 0.024(3) -0.010(3)
C4 0.044(4) 0.044(4) 0.059(4) -0.016(3) 0.023(3) -0.002(3)
C5 0.043(4) 0.059(4) 0.067(4) -0.012(4) 0.032(4) -0.001(4)
C6 0.037(4) 0.056(4) 0.065(4) -0.025(4) 0.031(3) -0.016(3)
C7 0.046(4) 0.037(3) 0.068(5) -0.016(3) 0.032(4) -0.020(3)
C8 0.037(4) 0.059(5) 0.058(4) -0.008(4) 0.031(3) -0.001(3)
C9 0.039(4) 0.078(6) 0.089(6) -0.030(5) 0.036(4) -0.021(4)
C10 0.047(5) 0.060(5) 0.102(7) -0.018(5) 0.037(5) -0.011(4)
C11 0.046(5) 0.068(6) 0.099(7) -0.017(5) 0.035(5) -0.010(4)
C12 0.037(5) 0.064(5) 0.079(6) -0.012(4) 0.023(4) -0.007(3)
C13 0.061(7) 0.059(6) 0.183(15) -0.020(6) 0.075(9) -0.013(4)
C14 0.082(8) 0.055(6) 0.228(16) -0.039(8) 0.101(9) -0.019(6)
C15 0.027(4) 0.076(6) 0.073(5) -0.015(5) 0.027(4) -0.009(4)

_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 O4 2.304(5) 4_556 ?
Dy1 O1 2.346(5) 7_567 ?
Dy1 O2 2.357(5) . ?
Dy1 O7 2.374(7) . ?
Dy1 O3 2.390(5) 6_566 ?
Dy1 O8 2.406(6) . ?
Dy1 O6 2.425(5) 8_466 ?
Dy1 O5 2.473(6) 8_466 ?
Dy1 O4 2.744(5) 6_566 ?
Dy1 C15 2.778(7) 8_466 ?
Dy1 C7 2.926(7) 6_566 ?
O1 C8 1.242(10) . ?
O1 Dy1 2.346(5) 7_567 ?
O2 C8 1.261(8) . ?
O3 C7 1.233(9) . ?
O3 Dy1 2.390(5) 6_565 ?
O4 C7 1.265(9) . ?
O4 Dy1 2.304(5) 4_546 ?
O4 Dy1 2.744(5) 6_565 ?
O5 C15 1.241(10) . ?
O5 Dy1 2.473(6) 8_565 ?
O6 C15 1.224(11) . ?
O6 Dy1 2.425(5) 8_565 ?
O7 H7A 0.8499 . ?
O7 H7B 0.8499 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
N1 N2 1.222(10) . ?
N1 C5 1.434(9) . ?
N2 C9 1.419(9) . ?
C1 C6 1.377(9) . ?
C1 C2 1.385(9) . ?
C1 C8 1.495(9) . ?
C2 C3 1.391(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(9) . ?
C3 C7 1.522(9) . ?
C4 C5 1.349(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.417(10) . ?
C6 H6 0.9300 . ?
C7 Dy1 2.926(7) 6_565 ?
C9 C14 1.358(14) . ?
C9 C10 1.383(12) . ?
C10 C11 1.394(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(13) . ?
C12 C15 1.530(11) . ?
C13 C14 1.398(14) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 Dy1 2.778(7) 8_565 ?

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

O4 Dy1 O1 74.48(19) 4_556 7_567 ?
O4 Dy1 O2 80.10(19) 4_556 . ?
O1 Dy1 O2 131.7(2) 7_567 . ?
O4 Dy1 O7 78.5(2) 4_556 . ?
O1 Dy1 O7 136.0(3) 7_567 . ?
O2 Dy1 O7 75.0(2) . . ?
O4 Dy1 O3 123.94(19) 4_556 6_566 ?
O1 Dy1 O3 75.6(2) 7_567 6_566 ?
O2 Dy1 O3 86.11(19) . 6_566 ?
O7 Dy1 O3 148.0(2) . 6_566 ?
O4 Dy1 O8 145.9(2) 4_556 . ?
O1 Dy1 O8 139.5(2) 7_567 . ?
O2 Dy1 O8 72.7(2) . . ?
O7 Dy1 O8 74.9(3) . . ?
O3 Dy1 O8 75.0(2) 6_566 . ?
O4 Dy1 O6 134.42(19) 4_556 8_466 ?
O1 Dy1 O6 77.8(2) 7_567 8_466 ?
O2 Dy1 O6 143.7(2) . 8_466 ?
O7 Dy1 O6 98.2(2) . 8_466 ?
O3 Dy1 O6 81.80(19) 6_566 8_466 ?
O8 Dy1 O6 71.0(2) . 8_466 ?
O4 Dy1 O5 84.7(2) 4_556 8_466 ?
O1 Dy1 O5 73.1(2) 7_567 8_466 ?
O2 Dy1 O5 144.3(2) . 8_466 ?
O7 Dy1 O5 70.4(3) . 8_466 ?
O3 Dy1 O5 128.7(2) 6_566 8_466 ?
O8 Dy1 O5 105.6(3) . 8_466 ?
O6 Dy1 O5 52.6(2) 8_466 8_466 ?
O4 Dy1 O4 75.19(18) 4_556 6_566 ?
O1 Dy1 O4 67.77(19) 7_567 6_566 ?
O2 Dy1 O4 66.30(18) . 6_566 ?
O7 Dy1 O4 136.1(2) . 6_566 ?
O3 Dy1 O4 49.76(16) 6_566 6_566 ?
O8 Dy1 O4 110.8(2) . 6_566 ?
O6 Dy1 O4 125.27(19) 8_466 6_566 ?
O5 Dy1 O4 139.5(3) 8_466 6_566 ?
O4 Dy1 C15 109.9(2) 4_556 8_466 ?
O1 Dy1 C15 73.4(2) 7_567 8_466 ?
O2 Dy1 C15 154.9(2) . 8_466 ?
O7 Dy1 C15 84.3(3) . 8_466 ?
O3 Dy1 C15 105.2(2) 6_566 8_466 ?
O8 Dy1 C15 88.4(3) . 8_466 ?
O6 Dy1 C15 26.1(2) 8_466 8_466 ?
O5 Dy1 C15 26.5(2) 8_466 8_466 ?
O4 Dy1 C15 137.8(2) 6_566 8_466 ?
O4 Dy1 C7 100.4(2) 4_556 6_566 ?
O1 Dy1 C7 70.5(2) 7_567 6_566 ?
O2 Dy1 C7 74.65(19) . 6_566 ?
O7 Dy1 C7 149.4(2) . 6_566 ?
O3 Dy1 C7 24.25(18) 6_566 6_566 ?
O8 Dy1 C7 92.1(2) . 6_566 ?
O6 Dy1 C7 103.6(2) 8_466 6_566 ?
O5 Dy1 C7 140.2(2) 8_466 6_566 ?
O4 Dy1 C7 25.53(18) 6_566 6_566 ?
C15 Dy1 C7 123.6(2) 8_466 6_566 ?
C8 O1 Dy1 135.9(5) . 7_567 ?
C8 O2 Dy1 135.4(5) . . ?
C7 O3 Dy1 103.0(4) . 6_565 ?
C7 O4 Dy1 166.0(6) . 4_546 ?
C7 O4 Dy1 85.3(4) . 6_565 ?
Dy1 O4 Dy1 104.81(18) 4_546 6_565 ?
C15 O5 Dy1 90.6(5) . 8_565 ?
C15 O6 Dy1 93.3(5) . 8_565 ?
Dy1 O7 H7A 119.7 . . ?
Dy1 O7 H7B 120.3 . . ?
H7A O7 H7B 120.0 . . ?
Dy1 O8 H8A 119.9 . . ?
Dy1 O8 H8B 120.1 . . ?
H8A O8 H8B 120.0 . . ?
N2 N1 C5 114.7(6) . . ?
N1 N2 C9 114.9(7) . . ?
C6 C1 C2 118.0(6) . . ?
C6 C1 C8 120.3(6) . . ?
C2 C1 C8 121.6(6) . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 C7 122.2(6) . . ?
C2 C3 C7 118.4(6) . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 N1 117.9(6) . . ?
C6 C5 N1 122.0(7) . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
O3 C7 O4 121.8(6) . . ?
O3 C7 C3 120.6(6) . . ?
O4 C7 C3 117.4(6) . . ?
O3 C7 Dy1 52.8(3) . 6_565 ?
O4 C7 Dy1 69.2(4) . 6_565 ?
C3 C7 Dy1 171.4(6) . 6_565 ?
O1 C8 O2 125.3(6) . . ?
O1 C8 C1 118.4(6) . . ?
O2 C8 C1 116.3(7) . . ?
C14 C9 C10 118.9(8) . . ?
C14 C9 N2 115.9(9) . . ?
C10 C9 N2 125.2(8) . . ?
C9 C10 C11 119.2(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 C15 121.6(8) . . ?
C13 C12 C15 118.4(8) . . ?
C12 C13 C14 118.1(9) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C9 C14 C13 122.3(9) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
O6 C15 O5 123.5(7) . . ?
O6 C15 C12 119.3(7) . . ?
O5 C15 C12 117.1(8) . . ?
O6 C15 Dy1 60.6(4) . 8_565 ?
O5 C15 Dy1 62.9(4) . 8_565 ?
C12 C15 Dy1 176.3(7) . 8_565 ?

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

O4 Dy1 O2 C8 30.1(8) 4_556 . . . ?
O1 Dy1 O2 C8 -28.7(8) 7_567 . . . ?
O7 Dy1 O2 C8 110.7(8) . . . . ?
O3 Dy1 O2 C8 -95.4(8) 6_566 . . . ?
O8 Dy1 O2 C8 -170.8(8) . . . . ?
O6 Dy1 O2 C8 -165.9(7) 8_466 . . . ?
O5 Dy1 O2 C8 96.3(8) 8_466 . . . ?
O4 Dy1 O2 C8 -48.0(7) 6_566 . . . ?
C15 Dy1 O2 C8 146.3(8) 8_466 . . . ?
C7 Dy1 O2 C8 -73.7(8) 6_566 . . . ?
C5 N1 N2 C9 -177.9(9) . . . . ?
C6 C1 C2 C3 4.3(12) . . . . ?
C8 C1 C2 C3 -177.8(7) . . . . ?
C1 C2 C3 C4 -2.5(12) . . . . ?
C1 C2 C3 C7 179.9(7) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
C7 C3 C4 C5 177.9(8) . . . . ?
C3 C4 C5 C6 -0.3(13) . . . . ?
C3 C4 C5 N1 -175.0(8) . . . . ?
N2 N1 C5 C4 152.7(9) . . . . ?
N2 N1 C5 C6 -22.0(13) . . . . ?
C2 C1 C6 C5 -4.0(12) . . . . ?
C8 C1 C6 C5 178.0(8) . . . . ?
C4 C5 C6 C1 2.1(13) . . . . ?
N1 C5 C6 C1 176.7(8) . . . . ?
Dy1 O3 C7 O4 -3.2(8) 6_565 . . . ?
Dy1 O3 C7 C3 173.3(6) 6_565 . . . ?
Dy1 O4 C7 O3 -134.1(16) 4_546 . . . ?
Dy1 O4 C7 O3 2.7(7) 6_565 . . . ?
Dy1 O4 C7 C3 49(2) 4_546 . . . ?
Dy1 O4 C7 C3 -173.9(6) 6_565 . . . ?
Dy1 O4 C7 Dy1 -136.9(19) 4_546 . . 6_565 ?
C4 C3 C7 O3 -148.7(8) . . . . ?
C2 C3 C7 O3 28.8(11) . . . . ?
C4 C3 C7 O4 27.9(12) . . . . ?
C2 C3 C7 O4 -154.6(7) . . . . ?
C4 C3 C7 Dy1 -111(3) . . . 6_565 ?
C2 C3 C7 Dy1 67(3) . . . 6_565 ?
Dy1 O1 C8 O2 41.1(14) 7_567 . . . ?
Dy1 O1 C8 C1 -139.8(6) 7_567 . . . ?
Dy1 O2 C8 O1 -6.3(14) . . . . ?
Dy1 O2 C8 C1 174.7(5) . . . . ?
C6 C1 C8 O1 2.2(12) . . . . ?
C2 C1 C8 O1 -175.7(8) . . . . ?
C6 C1 C8 O2 -178.7(7) . . . . ?
C2 C1 C8 O2 3.4(12) . . . . ?
N1 N2 C9 C14 173.9(12) . . . . ?
N1 N2 C9 C10 -7.7(16) . . . . ?
C14 C9 C10 C11 -3.4(17) . . . . ?
N2 C9 C10 C11 178.2(10) . . . . ?
C9 C10 C11 C12 -1.6(17) . . . . ?
C10 C11 C12 C13 4.3(18) . . . . ?
C10 C11 C12 C15 -176.7(10) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C15 C12 C13 C14 179.1(14) . . . . ?
C10 C9 C14 C13 6(2) . . . . ?
N2 C9 C14 C13 -175.6(15) . . . . ?
C12 C13 C14 C9 -3(3) . . . . ?
Dy1 O6 C15 O5 -1.8(10) 8_565 . . . ?
Dy1 O6 C15 C12 175.7(8) 8_565 . . . ?
Dy1 O5 C15 O6 1.8(10) 8_565 . . . ?
Dy1 O5 C15 C12 -175.8(8) 8_565 . . . ?
C11 C12 C15 O6 -171.5(10) . . . . ?
C13 C12 C15 O6 7.5(16) . . . . ?
C11 C12 C15 O5 6.2(15) . . . . ?
C13 C12 C15 O5 -174.8(12) . . . . ?
C11 C12 C15 Dy1 -83(10) . . . 8_565 ?
C13 C12 C15 Dy1 96(10) . . . 8_565 ?

_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        25.50

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.993

_refine_diff_density_min         -2.739

_refine_diff_density_rms         0.177
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.001 0.500 -0.046 2213 201 ' '
_platon_squeeze_details          pQ9