# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Gang LI'
_publ_contact_author_email       15136419975@163.com
loop_
_publ_author_name
'Mengwei Guo'
'Nan Chen'
'Yu Zhang'
'Zhifang Yue'
'Gang Li'

data_polymer_1
_database_code_depnum_ccdc_archive 'CCDC 868732'
#TrackingRef '- polymer 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H10 N2 O5 Sr'
_chemical_formula_weight         385.87

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   17.236(2)
_cell_length_b                   6.6721(8)
_cell_length_c                   12.6429(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.020(2)
_cell_angle_gamma                90.00
_cell_volume                     1410.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    3.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4846
_exptl_absorpt_correction_T_max  0.5282
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10473
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.20
_reflns_number_total             2527
_reflns_number_gt                1806
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0281P)^2^+0.0000P] 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         2527
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
C1 C 0.6307(3) 0.4417(7) 0.0095(4) 0.0222(11) Uani 1 1 d . . .
C2 C 0.5747(3) 0.4339(7) -0.1006(4) 0.0204(11) Uani 1 1 d . . .
C3 C 0.7165(3) 0.3072(7) 0.1498(4) 0.0267(12) Uani 1 1 d . . .
C4 C 0.7743(3) 0.1670(8) 0.2151(4) 0.0305(13) Uani 1 1 d . . .
C5 C 0.7994(3) 0.0009(7) 0.1704(4) 0.0348(14) Uani 1 1 d . . .
H5 H 0.7797 -0.0236 0.0963 0.042 Uiso 1 1 calc R . .
C6 C 0.8545(3) -0.1349(8) 0.2333(4) 0.0345(14) Uani 1 1 d . . .
C7 C 0.8815(4) -0.3083(8) 0.1880(5) 0.0473(17) Uani 1 1 d . . .
H7 H 0.8616 -0.3361 0.1143 0.057 Uiso 1 1 calc R . .
C8 C 0.9358(4) -0.4342(9) 0.2498(6) 0.0557(18) Uani 1 1 d . . .
H8 H 0.9522 -0.5478 0.2187 0.067 Uiso 1 1 calc R . .
C9 C 0.9668(4) -0.3938(10) 0.3595(6) 0.063(2) Uani 1 1 d . . .
H9 H 1.0050 -0.4792 0.4009 0.076 Uiso 1 1 calc R . .
C10 C 0.9422(4) -0.2307(9) 0.4075(5) 0.059(2) Uani 1 1 d . . .
H10 H 0.9630 -0.2071 0.4814 0.071 Uiso 1 1 calc R . .
C11 C 0.8850(4) -0.0963(8) 0.3452(5) 0.0432(16) Uani 1 1 d . . .
C12 C 0.8587(4) 0.0766(9) 0.3893(5) 0.0540(18) Uani 1 1 d . . .
H12 H 0.8787 0.1044 0.4630 0.065 Uiso 1 1 calc R . .
C13 C 0.8048(4) 0.2051(8) 0.3275(4) 0.0456(17) Uani 1 1 d . . .
H13 H 0.7880 0.3177 0.3592 0.055 Uiso 1 1 calc R . .
C14 C 0.6397(3) 0.5627(7) 0.0992(3) 0.0192(11) Uani 1 1 d . . .
C15 C 0.5986(3) 0.7541(7) 0.1176(4) 0.0232(12) Uani 1 1 d . . .
N1 N 0.6935(2) 0.4785(5) 0.1869(3) 0.0224(10) Uani 1 1 d . . .
N2 N 0.6803(2) 0.2813(6) 0.0430(3) 0.0245(10) Uani 1 1 d . . .
H2 H 0.6872 0.1816 0.0032 0.029 Uiso 1 1 calc R . .
O1 O 0.5823(2) 0.2851(4) -0.1605(2) 0.0239(8) Uani 1 1 d . . .
O2 O 0.52257(18) 0.5662(4) -0.1290(2) 0.0215(8) Uani 1 1 d . . .
O3 O 0.5694(2) 0.8697(4) 0.0401(3) 0.0287(9) Uani 1 1 d . . .
O4 O 0.5931(2) 0.7870(5) 0.2134(2) 0.0274(8) Uani 1 1 d . . .
O1W O 0.3100(2) 0.4217(5) -0.4003(3) 0.0375(9) Uani 1 1 d . . .
H1W H 0.2961 0.4344 -0.3406 0.056 Uiso 1 1 d R . .
H2W H 0.2725 0.3655 -0.4471 0.056 Uiso 1 1 d R . .
Sr1 Sr 0.47635(3) 0.43459(6) -0.33779(3) 0.02019(15) 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
C1 0.024(3) 0.018(2) 0.023(3) 0.000(2) 0.002(2) 0.000(2)
C2 0.023(3) 0.015(2) 0.022(3) 0.005(2) 0.002(2) -0.005(2)
C3 0.031(3) 0.024(3) 0.022(3) 0.001(2) 0.002(2) 0.004(2)
C4 0.036(4) 0.028(3) 0.025(3) 0.003(2) 0.005(3) 0.007(3)
C5 0.044(4) 0.028(3) 0.027(3) -0.005(2) -0.003(3) 0.008(3)
C6 0.036(4) 0.030(3) 0.037(3) 0.006(3) 0.009(3) 0.011(3)
C7 0.056(4) 0.038(4) 0.048(4) 0.002(3) 0.011(3) 0.014(3)
C8 0.062(5) 0.038(4) 0.070(5) 0.017(4) 0.022(4) 0.027(4)
C9 0.067(5) 0.058(5) 0.066(5) 0.032(4) 0.018(4) 0.034(4)
C10 0.073(5) 0.058(4) 0.042(4) 0.019(3) 0.009(4) 0.035(4)
C11 0.047(4) 0.041(4) 0.039(4) 0.012(3) 0.005(3) 0.023(3)
C12 0.072(5) 0.060(4) 0.024(3) -0.001(3) -0.003(3) 0.030(4)
C13 0.065(5) 0.041(3) 0.023(3) -0.004(3) -0.004(3) 0.026(3)
C14 0.028(3) 0.017(2) 0.013(2) -0.001(2) 0.004(2) 0.000(2)
C15 0.022(3) 0.022(3) 0.022(3) -0.001(2) -0.001(2) -0.001(2)
N1 0.028(3) 0.022(2) 0.014(2) 0.0032(17) -0.0014(19) 0.0071(18)
N2 0.032(3) 0.021(2) 0.018(2) -0.0004(18) 0.002(2) 0.0114(19)
O1 0.035(2) 0.0136(17) 0.0210(19) -0.0045(14) 0.0030(16) 0.0006(15)
O2 0.030(2) 0.0144(16) 0.0177(17) 0.0049(15) 0.0015(15) 0.0035(17)
O3 0.046(3) 0.0219(19) 0.0170(18) 0.0067(15) 0.0055(17) 0.0129(17)
O4 0.040(2) 0.0261(19) 0.0162(18) -0.0033(15) 0.0078(17) 0.0041(17)
O1W 0.047(2) 0.047(2) 0.0172(18) 0.0022(18) 0.0064(17) 0.006(2)
Sr1 0.0327(3) 0.0121(2) 0.0137(2) 0.0000(2) 0.00159(19) -0.0011(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
C1 C14 1.371(6) . ?
C1 N2 1.372(6) . ?
C1 C2 1.490(6) . ?
C2 O2 1.249(5) . ?
C2 O1 1.274(5) . ?
C3 N1 1.331(6) . ?
C3 N2 1.353(6) . ?
C3 C4 1.467(7) . ?
C4 C5 1.362(7) . ?
C4 C13 1.413(7) . ?
C5 C6 1.410(7) . ?
C5 H5 0.9300 . ?
C6 C11 1.408(7) . ?
C6 C7 1.418(7) . ?
C7 C8 1.355(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.422(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.404(7) . ?
C12 C13 1.363(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N1 1.381(5) . ?
C14 C15 1.506(6) . ?
C15 O3 1.253(5) . ?
C15 O4 1.256(5) . ?
C15 Sr1 3.106(5) 4_576 ?
N2 H2 0.8600 . ?
O1 Sr1 2.546(3) 2_644 ?
O1 Sr1 2.715(3) . ?
O2 Sr1 2.494(3) 2_654 ?
O2 Sr1 2.712(3) . ?
O3 Sr1 2.525(3) 2_654 ?
O3 Sr1 2.803(3) 4_576 ?
O4 Sr1 2.647(3) 3_665 ?
O4 Sr1 2.700(3) 4_576 ?
O1W Sr1 2.785(4) . ?
O1W H1W 0.8501 . ?
O1W H2W 0.8500 . ?
Sr1 O2 2.494(3) 2_644 ?
Sr1 O3 2.525(3) 2_644 ?
Sr1 O1 2.546(3) 2_654 ?
Sr1 O4 2.647(3) 3_665 ?
Sr1 O4 2.700(3) 4_575 ?
Sr1 O3 2.803(3) 4_575 ?
Sr1 C15 3.106(5) 4_575 ?
Sr1 Sr1 3.9806(6) 2_654 ?
Sr1 Sr1 3.9806(6) 2_644 ?

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
C14 C1 N2 105.4(4) . . ?
C14 C1 C2 135.4(4) . . ?
N2 C1 C2 118.4(4) . . ?
O2 C2 O1 123.4(4) . . ?
O2 C2 C1 120.1(4) . . ?
O1 C2 C1 116.5(4) . . ?
N1 C3 N2 110.9(4) . . ?
N1 C3 C4 124.6(4) . . ?
N2 C3 C4 124.5(4) . . ?
C5 C4 C13 119.1(5) . . ?
C5 C4 C3 121.7(5) . . ?
C13 C4 C3 119.2(5) . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C11 C6 C5 119.0(5) . . ?
C11 C6 C7 118.4(5) . . ?
C5 C6 C7 122.6(5) . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C6 118.2(5) . . ?
C12 C11 C10 123.0(6) . . ?
C6 C11 C10 118.8(5) . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C4 120.0(5) . . ?
C12 C13 H13 120.0 . . ?
C4 C13 H13 120.0 . . ?
C1 C14 N1 110.1(4) . . ?
C1 C14 C15 131.6(4) . . ?
N1 C14 C15 118.1(4) . . ?
O3 C15 O4 122.4(4) . . ?
O3 C15 C14 121.1(4) . . ?
O4 C15 C14 116.5(4) . . ?
O3 C15 Sr1 64.4(3) . 4_576 ?
O4 C15 Sr1 59.7(2) . 4_576 ?
C14 C15 Sr1 163.9(3) . 4_576 ?
C3 N1 C14 105.4(4) . . ?
C3 N2 C1 108.1(4) . . ?
C3 N2 H2 125.9 . . ?
C1 N2 H2 125.9 . . ?
C2 O1 Sr1 128.5(3) . 2_644 ?
C2 O1 Sr1 93.4(3) . . ?
Sr1 O1 Sr1 98.27(10) 2_644 . ?
C2 O2 Sr1 135.3(3) . 2_654 ?
C2 O2 Sr1 94.1(3) . . ?
Sr1 O2 Sr1 99.65(9) 2_654 . ?
C15 O3 Sr1 149.9(3) . 2_654 ?
C15 O3 Sr1 91.8(3) . 4_576 ?
Sr1 O3 Sr1 113.46(12) 2_654 4_576 ?
C15 O4 Sr1 128.7(3) . 3_665 ?
C15 O4 Sr1 96.6(3) . 4_576 ?
Sr1 O4 Sr1 96.22(11) 3_665 4_576 ?
Sr1 O1W H1W 103.7 . . ?
Sr1 O1W H2W 140.2 . . ?
H1W O1W H2W 109.4 . . ?
O2 Sr1 O3 70.96(9) 2_644 2_644 ?
O2 Sr1 O1 157.34(10) 2_644 2_654 ?
O3 Sr1 O1 97.05(10) 2_644 2_654 ?
O2 Sr1 O4 64.69(10) 2_644 3_665 ?
O3 Sr1 O4 115.53(10) 2_644 3_665 ?
O1 Sr1 O4 106.39(10) 2_654 3_665 ?
O2 Sr1 O4 133.06(10) 2_644 4_575 ?
O3 Sr1 O4 113.11(10) 2_644 4_575 ?
O1 Sr1 O4 69.00(10) 2_654 4_575 ?
O4 Sr1 O4 131.32(5) 3_665 4_575 ?
O2 Sr1 O2 118.07(9) 2_644 . ?
O3 Sr1 O2 170.96(9) 2_644 . ?
O1 Sr1 O2 74.53(9) 2_654 . ?
O4 Sr1 O2 70.80(9) 3_665 . ?
O4 Sr1 O2 61.16(9) 4_575 . ?
O2 Sr1 O1 75.30(9) 2_644 . ?
O3 Sr1 O1 139.12(10) 2_644 . ?
O1 Sr1 O1 122.06(8) 2_654 . ?
O4 Sr1 O1 67.36(10) 3_665 . ?
O4 Sr1 O1 75.01(9) 4_575 . ?
O2 Sr1 O1 48.33(9) . . ?
O2 Sr1 O1W 88.33(10) 2_644 . ?
O3 Sr1 O1W 70.10(11) 2_644 . ?
O1 Sr1 O1W 69.29(10) 2_654 . ?
O4 Sr1 O1W 64.43(10) 3_665 . ?
O4 Sr1 O1W 138.24(10) 4_575 . ?
O2 Sr1 O1W 109.02(10) . . ?
O1 Sr1 O1W 131.57(10) . . ?
O2 Sr1 O3 109.73(9) 2_644 4_575 ?
O3 Sr1 O3 66.54(12) 2_644 4_575 ?
O1 Sr1 O3 81.17(10) 2_654 4_575 ?
O4 Sr1 O3 171.44(10) 3_665 4_575 ?
O4 Sr1 O3 47.07(9) 4_575 4_575 ?
O2 Sr1 O3 108.23(9) . 4_575 ?
O1 Sr1 O3 105.40(10) . 4_575 ?
O1W Sr1 O3 123.03(10) . 4_575 ?
O2 Sr1 C15 126.54(12) 2_644 4_575 ?
O3 Sr1 C15 89.42(12) 2_644 4_575 ?
O1 Sr1 C15 70.71(11) 2_654 4_575 ?
O4 Sr1 C15 154.94(11) 3_665 4_575 ?
O4 Sr1 C15 23.70(10) 4_575 4_575 ?
O2 Sr1 C15 84.71(11) . 4_575 ?
O1 Sr1 C15 92.59(11) . 4_575 ?
O1W Sr1 C15 131.78(11) . 4_575 ?
O3 Sr1 C15 23.78(10) 4_575 4_575 ?
O2 Sr1 Sr1 155.63(7) 2_644 2_654 ?
O3 Sr1 Sr1 132.85(7) 2_644 2_654 ?
O1 Sr1 Sr1 42.46(7) 2_654 2_654 ?
O4 Sr1 Sr1 101.41(7) 3_665 2_654 ?
O4 Sr1 Sr1 41.38(7) 4_575 2_654 ?
O2 Sr1 Sr1 38.15(6) . 2_654 ?
O1 Sr1 Sr1 80.88(6) . 2_654 ?
O1W Sr1 Sr1 104.00(7) . 2_654 ?
O3 Sr1 Sr1 81.35(6) 4_575 2_654 ?
C15 Sr1 Sr1 58.96(9) 4_575 2_654 ?
O2 Sr1 Sr1 42.20(6) 2_644 2_644 ?
O3 Sr1 Sr1 113.14(7) 2_644 2_644 ?
O1 Sr1 Sr1 143.31(7) 2_654 2_644 ?
O4 Sr1 Sr1 42.40(7) 3_665 2_644 ?
O4 Sr1 Sr1 113.75(7) 4_575 2_644 ?
O2 Sr1 Sr1 75.90(6) . 2_644 ?
O1 Sr1 Sr1 39.27(6) . 2_644 ?
O1W Sr1 Sr1 100.96(7) . 2_644 ?
O3 Sr1 Sr1 129.07(7) 4_575 2_644 ?
C15 Sr1 Sr1 127.26(9) 4_575 2_644 ?
Sr1 Sr1 Sr1 113.88(2) 2_654 2_644 ?

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
C14 C1 C2 O2 3.3(8) . . . . ?
N2 C1 C2 O2 171.9(4) . . . . ?
C14 C1 C2 O1 -175.0(5) . . . . ?
N2 C1 C2 O1 -6.4(6) . . . . ?
N1 C3 C4 C5 -175.4(5) . . . . ?
N2 C3 C4 C5 3.4(8) . . . . ?
N1 C3 C4 C13 4.6(8) . . . . ?
N2 C3 C4 C13 -176.6(5) . . . . ?
C13 C4 C5 C6 0.5(9) . . . . ?
C3 C4 C5 C6 -179.5(5) . . . . ?
C4 C5 C6 C11 -0.7(9) . . . . ?
C4 C5 C6 C7 -179.8(6) . . . . ?
C11 C6 C7 C8 -0.5(9) . . . . ?
C5 C6 C7 C8 178.6(6) . . . . ?
C6 C7 C8 C9 -0.7(10) . . . . ?
C7 C8 C9 C10 1.6(11) . . . . ?
C8 C9 C10 C11 -1.1(11) . . . . ?
C5 C6 C11 C12 0.1(9) . . . . ?
C7 C6 C11 C12 179.3(6) . . . . ?
C5 C6 C11 C10 -178.2(6) . . . . ?
C7 C6 C11 C10 1.0(9) . . . . ?
C9 C10 C11 C12 -178.4(7) . . . . ?
C9 C10 C11 C6 -0.2(10) . . . . ?
C6 C11 C12 C13 0.6(10) . . . . ?
C10 C11 C12 C13 178.8(6) . . . . ?
C11 C12 C13 C4 -0.8(10) . . . . ?
C5 C4 C13 C12 0.2(9) . . . . ?
C3 C4 C13 C12 -179.8(6) . . . . ?
N2 C1 C14 N1 -0.4(5) . . . . ?
C2 C1 C14 N1 169.2(5) . . . . ?
N2 C1 C14 C15 -175.9(5) . . . . ?
C2 C1 C14 C15 -6.4(10) . . . . ?
C1 C14 C15 O3 -26.9(8) . . . . ?
N1 C14 C15 O3 157.9(4) . . . . ?
C1 C14 C15 O4 150.9(5) . . . . ?
N1 C14 C15 O4 -24.3(6) . . . . ?
C1 C14 C15 Sr1 78.8(13) . . . 4_576 ?
N1 C14 C15 Sr1 -96.4(11) . . . 4_576 ?
N2 C3 N1 C14 0.6(6) . . . . ?
C4 C3 N1 C14 179.6(5) . . . . ?
C1 C14 N1 C3 -0.1(5) . . . . ?
C15 C14 N1 C3 176.1(4) . . . . ?
N1 C3 N2 C1 -0.8(6) . . . . ?
C4 C3 N2 C1 -179.8(5) . . . . ?
C14 C1 N2 C3 0.7(5) . . . . ?
C2 C1 N2 C3 -171.0(4) . . . . ?
O2 C2 O1 Sr1 -94.1(5) . . . 2_644 ?
C1 C2 O1 Sr1 84.1(5) . . . 2_644 ?
O2 C2 O1 Sr1 9.3(5) . . . . ?
C1 C2 O1 Sr1 -172.5(3) . . . . ?
O1 C2 O2 Sr1 -117.4(4) . . . 2_654 ?
C1 C2 O2 Sr1 64.4(6) . . . 2_654 ?
O1 C2 O2 Sr1 -9.3(5) . . . . ?
C1 C2 O2 Sr1 172.6(4) . . . . ?
O4 C15 O3 Sr1 -163.0(4) . . . 2_654 ?
C14 C15 O3 Sr1 14.7(10) . . . 2_654 ?
Sr1 C15 O3 Sr1 -148.1(7) 4_576 . . 2_654 ?
O4 C15 O3 Sr1 -14.9(5) . . . 4_576 ?
C14 C15 O3 Sr1 162.8(4) . . . 4_576 ?
O3 C15 O4 Sr1 119.0(4) . . . 3_665 ?
C14 C15 O4 Sr1 -58.8(6) . . . 3_665 ?
Sr1 C15 O4 Sr1 103.4(3) 4_576 . . 3_665 ?
O3 C15 O4 Sr1 15.6(5) . . . 4_576 ?
C14 C15 O4 Sr1 -162.2(3) . . . 4_576 ?
C2 O2 Sr1 O2 35.5(2) . . . 2_644 ?
Sr1 O2 Sr1 O2 172.84(13) 2_654 . . 2_644 ?
C2 O2 Sr1 O1 -164.8(3) . . . 2_654 ?
Sr1 O2 Sr1 O1 -27.51(10) 2_654 . . 2_654 ?
C2 O2 Sr1 O4 81.2(3) . . . 3_665 ?
Sr1 O2 Sr1 O4 -141.49(13) 2_654 . . 3_665 ?
C2 O2 Sr1 O4 -90.6(3) . . . 4_575 ?
Sr1 O2 Sr1 O4 46.71(10) 2_654 . . 4_575 ?
C2 O2 Sr1 O1 4.8(2) . . . . ?
Sr1 O2 Sr1 O1 142.15(17) 2_654 . . . ?
C2 O2 Sr1 O1W 134.1(3) . . . . ?
Sr1 O2 Sr1 O1W -88.60(11) 2_654 . . . ?
C2 O2 Sr1 O3 -89.8(3) . . . 4_575 ?
Sr1 O2 Sr1 O3 47.50(12) 2_654 . . 4_575 ?
C2 O2 Sr1 C15 -93.4(3) . . . 4_575 ?
Sr1 O2 Sr1 C15 43.91(12) 2_654 . . 4_575 ?
C2 O2 Sr1 Sr1 -137.3(3) . . . 2_654 ?
C2 O2 Sr1 Sr1 37.2(2) . . . 2_644 ?
Sr1 O2 Sr1 Sr1 174.47(10) 2_654 . . 2_644 ?
C2 O1 Sr1 O2 -157.0(3) . . . 2_644 ?
Sr1 O1 Sr1 O2 -27.25(10) 2_644 . . 2_644 ?
C2 O1 Sr1 O3 167.9(2) . . . 2_644 ?
Sr1 O1 Sr1 O3 -62.33(18) 2_644 . . 2_644 ?
C2 O1 Sr1 O1 7.0(3) . . . 2_654 ?
Sr1 O1 Sr1 O1 136.78(14) 2_644 . . 2_654 ?
C2 O1 Sr1 O4 -88.7(3) . . . 3_665 ?
Sr1 O1 Sr1 O4 41.07(10) 2_644 . . 3_665 ?
C2 O1 Sr1 O4 59.8(3) . . . 4_575 ?
Sr1 O1 Sr1 O4 -170.48(12) 2_644 . . 4_575 ?
C2 O1 Sr1 O2 -4.7(2) . . . . ?
Sr1 O1 Sr1 O2 124.99(16) 2_644 . . . ?
C2 O1 Sr1 O1W -82.8(3) . . . . ?
Sr1 O1 Sr1 O1W 46.90(16) 2_644 . . . ?
C2 O1 Sr1 O3 96.2(3) . . . 4_575 ?
Sr1 O1 Sr1 O3 -134.10(10) 2_644 . . 4_575 ?
C2 O1 Sr1 C15 75.8(3) . . . 4_575 ?
Sr1 O1 Sr1 C15 -154.44(12) 2_644 . . 4_575 ?
C2 O1 Sr1 Sr1 17.8(2) . . . 2_654 ?
Sr1 O1 Sr1 Sr1 147.57(10) 2_644 . . 2_654 ?
C2 O1 Sr1 Sr1 -129.7(3) . . . 2_644 ?

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
N2 H2 O1W 0.86 2.18 3.031(5) 173.3 2_644
O1W H1W N1 0.85 2.00 2.795(5) 156.4 3_665

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.108

# Attachment '- polymer 2.cif'

data_polymer_2
_database_code_depnum_ccdc_archive 'CCDC 868733'
#TrackingRef '- polymer 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Cd N2 O5'
_chemical_formula_weight         438.70

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

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

_cell_length_a                   22.658(3)
_cell_length_b                   22.658(3)
_cell_length_c                   14.766(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7580(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3488
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7815
_exptl_absorpt_correction_T_max  0.8070
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27516
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3329
_reflns_number_gt                2376
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1658P)^2^+33.3532P] 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         3329
_refine_ls_number_parameters     213
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2166
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.024
_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
Cd1 Cd 0.92199(3) 0.49521(3) 0.95748(4) 0.0574(3) Uani 1 1 d . . .
N1 N 0.8682(3) 0.5623(3) 0.8909(5) 0.0580(17) Uani 1 1 d . . .
C5 C 0.8339(4) 0.5670(4) 0.8152(6) 0.0577(18) Uani 1 1 d U . .
O1 O 0.9267(3) 0.5884(3) 1.0514(4) 0.0794(19) Uani 1 1 d . . .
O2 O 0.8916(4) 0.6796(4) 1.0558(5) 0.105(3) Uani 1 1 d . . .
H2 H 0.8689 0.7003 1.0265 0.158 Uiso 1 1 calc R . .
C3 C 0.8643(4) 0.6170(4) 0.9326(6) 0.059(2) Uani 1 1 d . . .
C1 C 0.8960(4) 0.6274(4) 1.0171(7) 0.068(2) Uani 1 1 d . . .
C4 C 0.8263(4) 0.6520(4) 0.8807(6) 0.060(2) Uani 1 1 d . . .
C2 C 0.8084(4) 0.7139(4) 0.8930(7) 0.067(2) Uani 1 1 d . . .
C6 C 0.8247(4) 0.5169(5) 0.7535(8) 0.087(2) Uani 1 1 d DU . .
C11 C 0.7664(5) 0.4962(6) 0.7400(10) 0.112(2) Uani 1 1 d DU . .
H11 H 0.7355 0.5161 0.7681 0.135 Uiso 1 1 calc R . .
C8 C 0.8606(4) 0.4381(5) 0.6574(9) 0.113(3) Uani 1 1 d DU . .
C9 C 0.8023(5) 0.4161(6) 0.6495(11) 0.131(4) Uani 1 1 d DU . .
C10 C 0.7529(7) 0.4464(5) 0.6857(9) 0.118(5) Uani 1 1 d DU . .
H10 H 0.7143 0.4344 0.6746 0.142 Uiso 1 1 calc R . .
N2 N 0.8080(3) 0.6196(3) 0.8080(5) 0.0590(18) Uani 1 1 d . . .
O3 O 0.7767(3) 0.7355(3) 0.8328(4) 0.0686(17) Uani 1 1 d . . .
O4 O 0.8263(4) 0.7427(3) 0.9614(5) 0.094(2) Uani 1 1 d . . .
C7 C 0.8732(6) 0.4876(5) 0.7129(8) 0.102(3) Uani 1 1 d DU . .
H7 H 0.9118 0.5003 0.7222 0.122 Uiso 1 1 calc R . .
C14 C 0.8347(5) 0.3376(6) 0.5524(9) 0.112(2) Uani 1 1 d DU . .
H14 H 0.8283 0.3024 0.5216 0.135 Uiso 1 1 calc R . .
C13 C 0.8924(6) 0.3615(7) 0.5585(10) 0.123(2) Uani 1 1 d DU . .
H13 H 0.9214 0.3455 0.5213 0.147 Uiso 1 1 calc R . .
O5 O 0.9571(3) 0.4126(4) 0.8809(5) 0.092(2) Uani 1 1 d U B .
H5 H 0.9905 0.4175 0.8451 0.110 Uiso 1 1 calc R . .
C12 C 0.9089(6) 0.4080(6) 0.6176(9) 0.123(2) Uani 1 1 d DU . .
H12 H 0.9480 0.4178 0.6292 0.147 Uiso 1 1 calc R . .
C15 C 0.7869(7) 0.3678(6) 0.5934(10) 0.131(4) Uani 1 1 d DU . .
H15 H 0.7479 0.3565 0.5841 0.157 Uiso 1 1 calc R . .
C16 C 0.9299(7) 0.3515(7) 0.8846(11) 0.130(4) Uani 1 1 d DU . .
H16A H 0.9417 0.3331 0.9411 0.155 Uiso 1 1 calc R A 1
H16B H 0.8873 0.3558 0.8861 0.155 Uiso 1 1 calc R A 1
C17 C 0.9446(13) 0.3122(12) 0.8121(17) 0.135(4) Uani 0.63(2) 1 d PDU B 1
H17A H 0.9328 0.3269 0.7538 0.202 Uiso 0.63(2) 1 d PR B 1
H17B H 0.9246 0.2756 0.8239 0.202 Uiso 0.63(2) 1 d PR B 1
H17C H 0.9864 0.3058 0.8126 0.202 Uiso 0.63(2) 1 d PR B 1
C17' C 0.8816(16) 0.330(2) 0.831(3) 0.135(4) Uani 0.37(2) 1 d PD B 2
H17D H 0.8465 0.3519 0.8458 0.202 Uiso 0.37(2) 1 d PR B 2
H17E H 0.8764 0.2895 0.8475 0.202 Uiso 0.37(2) 1 d PR B 2
H17F H 0.8892 0.3330 0.7674 0.202 Uiso 0.37(2) 1 d PR B 2

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
Cd1 0.0503(4) 0.0574(5) 0.0646(5) 0.0230(3) -0.0021(3) -0.0011(3)
N1 0.060(4) 0.054(4) 0.061(4) 0.012(3) -0.012(3) 0.006(3)
C5 0.053(5) 0.060(4) 0.061(5) 0.022(3) -0.014(4) 0.002(4)
O1 0.093(5) 0.079(4) 0.066(4) 0.001(3) -0.032(4) 0.014(4)
O2 0.140(7) 0.082(5) 0.094(5) -0.022(4) -0.071(5) 0.032(5)
C3 0.067(5) 0.050(5) 0.060(5) 0.002(4) -0.018(4) 0.003(4)
C1 0.071(6) 0.068(6) 0.066(6) 0.005(5) -0.016(5) 0.012(5)
C4 0.060(5) 0.062(5) 0.057(5) 0.000(4) -0.017(4) 0.003(4)
C2 0.067(6) 0.060(5) 0.075(6) -0.003(5) -0.024(5) 0.003(4)
C6 0.099(2) 0.082(3) 0.082(3) 0.0014(19) -0.0027(19) 0.0033(18)
C11 0.113(2) 0.112(3) 0.112(3) -0.0016(14) -0.0019(14) -0.0013(14)
C8 0.116(3) 0.111(3) 0.112(3) -0.0009(19) -0.0023(19) -0.0008(19)
C9 0.132(4) 0.130(4) 0.131(4) -0.0003(14) -0.0022(14) 0.0001(14)
C10 0.119(5) 0.118(5) 0.117(5) 0.000(2) -0.001(2) -0.002(2)
N2 0.062(4) 0.052(4) 0.063(4) 0.007(3) -0.025(3) 0.003(3)
O3 0.077(4) 0.058(3) 0.071(4) 0.000(3) -0.028(3) 0.007(3)
O4 0.122(6) 0.067(4) 0.092(5) -0.017(4) -0.052(5) 0.019(4)
C7 0.100(3) 0.103(3) 0.102(3) 0.0020(19) 0.0012(19) 0.0060(19)
C14 0.113(2) 0.112(3) 0.112(3) -0.0016(14) -0.0019(14) -0.0013(14)
C13 0.121(2) 0.124(3) 0.125(3) -0.0027(14) 0.0002(14) -0.0001(13)
O5 0.086(5) 0.108(4) 0.080(5) -0.015(4) -0.007(4) 0.020(4)
C12 0.121(2) 0.124(3) 0.125(3) -0.0027(14) 0.0002(14) -0.0001(13)
C15 0.132(4) 0.130(4) 0.131(4) -0.0003(14) -0.0022(14) 0.0001(14)
C16 0.130(4) 0.129(4) 0.130(4) 0.0005(9) -0.0002(9) -0.0015(9)
C17 0.135(4) 0.134(4) 0.135(4) -0.0008(10) 0.0004(10) 0.0003(10)
C17' 0.135(4) 0.134(4) 0.135(4) -0.0008(10) 0.0004(10) 0.0003(10)

_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
Cd1 N1 2.183(6) . ?
Cd1 N2 2.251(6) 8_454 ?
Cd1 O3 2.294(6) 16_757 ?
Cd1 O5 2.327(8) . ?
Cd1 O3 2.396(6) 8_454 ?
Cd1 O1 2.529(7) . ?
N1 C5 1.366(10) . ?
N1 C3 1.387(11) . ?
C5 N2 1.332(11) . ?
C5 C6 1.470(14) . ?
O1 C1 1.233(11) . ?
O2 C1 1.318(12) . ?
O2 H2 0.8200 . ?
C3 C4 1.399(11) . ?
C3 C1 1.458(12) . ?
C4 N2 1.365(11) . ?
C4 C2 1.472(12) . ?
C2 O3 1.242(10) . ?
C2 O4 1.269(11) . ?
C6 C7 1.416(4) . ?
C6 C11 1.417(4) . ?
C11 C10 1.417(4) . ?
C11 H11 0.9300 . ?
C8 C9 1.417(4) . ?
C8 C12 1.417(4) . ?
C8 C7 1.418(4) . ?
C9 C10 1.416(4) . ?
C9 C15 1.418(4) . ?
C10 H10 0.9300 . ?
N2 Cd1 2.251(6) 7_544 ?
O3 Cd1 2.294(6) 11_677 ?
O3 Cd1 2.396(6) 7_544 ?
C7 H7 0.9300 . ?
C14 C15 1.417(4) . ?
C14 C13 1.417(4) . ?
C14 H14 0.9300 . ?
C13 C12 1.417(4) . ?
C13 H13 0.9300 . ?
O5 C16 1.517(18) . ?
O5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17' 1.43(2) . ?
C16 C17 1.43(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?

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
N1 Cd1 N2 112.1(3) . 8_454 ?
N1 Cd1 O3 100.2(2) . 16_757 ?
N2 Cd1 O3 145.1(2) 8_454 16_757 ?
N1 Cd1 O5 122.2(3) . . ?
N2 Cd1 O5 94.0(3) 8_454 . ?
O3 Cd1 O5 79.2(3) 16_757 . ?
N1 Cd1 O3 145.8(3) . 8_454 ?
N2 Cd1 O3 72.3(2) 8_454 8_454 ?
O3 Cd1 O3 73.5(2) 16_757 8_454 ?
O5 Cd1 O3 90.2(2) . 8_454 ?
N1 Cd1 O1 71.9(2) . . ?
N2 Cd1 O1 96.2(3) 8_454 . ?
O3 Cd1 O1 81.0(3) 16_757 . ?
O5 Cd1 O1 157.5(3) . . ?
O3 Cd1 O1 74.0(2) 8_454 . ?
C5 N1 C3 105.0(7) . . ?
C5 N1 Cd1 137.7(6) . . ?
C3 N1 Cd1 117.3(5) . . ?
N2 C5 N1 112.6(8) . . ?
N2 C5 C6 125.4(8) . . ?
N1 C5 C6 121.9(8) . . ?
C1 O1 Cd1 110.4(6) . . ?
C1 O2 H2 109.5 . . ?
N1 C3 C4 107.6(7) . . ?
N1 C3 C1 119.5(7) . . ?
C4 C3 C1 132.9(8) . . ?
O1 C1 O2 120.5(9) . . ?
O1 C1 C3 121.0(9) . . ?
O2 C1 C3 118.6(8) . . ?
N2 C4 C3 108.2(7) . . ?
N2 C4 C2 121.8(7) . . ?
C3 C4 C2 129.9(8) . . ?
O3 C2 O4 123.5(9) . . ?
O3 C2 C4 116.5(8) . . ?
O4 C2 C4 120.0(8) . . ?
C7 C6 C11 120.6(11) . . ?
C7 C6 C5 121.0(9) . . ?
C11 C6 C5 118.3(9) . . ?
C10 C11 C6 122.9(12) . . ?
C10 C11 H11 118.5 . . ?
C6 C11 H11 118.5 . . ?
C9 C8 C12 121.2(11) . . ?
C9 C8 C7 120.8(11) . . ?
C12 C8 C7 117.7(9) . . ?
C10 C9 C8 122.4(11) . . ?
C10 C9 C15 113.6(9) . . ?
C8 C9 C15 123.3(12) . . ?
C9 C10 C11 115.4(13) . . ?
C9 C10 H10 122.3 . . ?
C11 C10 H10 122.3 . . ?
C5 N2 C4 106.6(7) . . ?
C5 N2 Cd1 139.5(6) . 7_544 ?
C4 N2 Cd1 113.4(5) . 7_544 ?
C2 O3 Cd1 136.5(6) . 11_677 ?
C2 O3 Cd1 115.9(6) . 7_544 ?
Cd1 O3 Cd1 106.5(2) 11_677 7_544 ?
C6 C7 C8 117.4(11) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C15 C14 C13 119.7(14) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C13 C12 124.5(14) . . ?
C14 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
C16 O5 Cd1 125.3(8) . . ?
C16 O5 H5 117.3 . . ?
Cd1 O5 H5 117.3 . . ?
C8 C12 C13 114.2(13) . . ?
C8 C12 H12 122.9 . . ?
C13 C12 H12 122.9 . . ?
C14 C15 C9 115.7(13) . . ?
C14 C15 H15 122.2 . . ?
C9 C15 H15 122.2 . . ?
C17' C16 C17 64(2) . . ?
C17' C16 O5 127(2) . . ?
C17 C16 O5 116.5(16) . . ?
C17' C16 H16A 122.6 . . ?
C17 C16 H16A 108.2 . . ?
O5 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
O5 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 H17A 112.9 . . ?
C16 C17 H17B 107.0 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 108.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17F 86.5 . . ?
H17B C17 H17F 87.6 . . ?
H17C C17 H17F 151.8 . . ?
C16 C17' H17D 109.6 . . ?
C16 C17' H17E 106.3 . . ?
H17D C17' H17E 109.5 . . ?
C16 C17' H17F 112.4 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 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
N2 Cd1 N1 C5 -90.2(9) 8_454 . . . ?
O3 Cd1 N1 C5 103.5(9) 16_757 . . . ?
O5 Cd1 N1 C5 19.9(10) . . . . ?
O3 Cd1 N1 C5 179.0(7) 8_454 . . . ?
O1 Cd1 N1 C5 -179.6(9) . . . . ?
N2 Cd1 N1 C3 88.6(7) 8_454 . . . ?
O3 Cd1 N1 C3 -77.8(7) 16_757 . . . ?
O5 Cd1 N1 C3 -161.3(6) . . . . ?
O3 Cd1 N1 C3 -2.2(9) 8_454 . . . ?
O1 Cd1 N1 C3 -0.9(6) . . . . ?
C3 N1 C5 N2 -1.4(10) . . . . ?
Cd1 N1 C5 N2 177.4(6) . . . . ?
C3 N1 C5 C6 -177.8(8) . . . . ?
Cd1 N1 C5 C6 1.0(14) . . . . ?
N1 Cd1 O1 C1 1.3(7) . . . . ?
N2 Cd1 O1 C1 -109.9(7) 8_454 . . . ?
O3 Cd1 O1 C1 105.2(7) 16_757 . . . ?
O5 Cd1 O1 C1 133.6(8) . . . . ?
O3 Cd1 O1 C1 -179.5(8) 8_454 . . . ?
C5 N1 C3 C4 1.3(10) . . . . ?
Cd1 N1 C3 C4 -177.8(6) . . . . ?
C5 N1 C3 C1 179.6(8) . . . . ?
Cd1 N1 C3 C1 0.5(11) . . . . ?
Cd1 O1 C1 O2 179.3(9) . . . . ?
Cd1 O1 C1 C3 -1.5(12) . . . . ?
N1 C3 C1 O1 0.8(15) . . . . ?
C4 C3 C1 O1 178.7(10) . . . . ?
N1 C3 C1 O2 -179.9(10) . . . . ?
C4 C3 C1 O2 -2.1(18) . . . . ?
N1 C3 C4 N2 -0.8(11) . . . . ?
C1 C3 C4 N2 -178.8(10) . . . . ?
N1 C3 C4 C2 -177.9(9) . . . . ?
C1 C3 C4 C2 4.1(19) . . . . ?
N2 C4 C2 O3 -1.4(14) . . . . ?
C3 C4 C2 O3 175.4(10) . . . . ?
N2 C4 C2 O4 -180.0(10) . . . . ?
C3 C4 C2 O4 -3.2(17) . . . . ?
N2 C5 C6 C7 127.7(12) . . . . ?
N1 C5 C6 C7 -56.4(15) . . . . ?
N2 C5 C6 C11 -56.2(15) . . . . ?
N1 C5 C6 C11 119.7(12) . . . . ?
C7 C6 C11 C10 -1(2) . . . . ?
C5 C6 C11 C10 -176.7(12) . . . . ?
C12 C8 C9 C10 -177.7(14) . . . . ?
C7 C8 C9 C10 9(3) . . . . ?
C12 C8 C9 C15 -8(3) . . . . ?
C7 C8 C9 C15 178.4(14) . . . . ?
C8 C9 C10 C11 -8(2) . . . . ?
C15 C9 C10 C11 -178.2(14) . . . . ?
C6 C11 C10 C9 4(2) . . . . ?
N1 C5 N2 C4 1.0(10) . . . . ?
C6 C5 N2 C4 177.2(9) . . . . ?
N1 C5 N2 Cd1 171.3(7) . . . 7_544 ?
C6 C5 N2 Cd1 -12.5(15) . . . 7_544 ?
C3 C4 N2 C5 -0.1(10) . . . . ?
C2 C4 N2 C5 177.3(9) . . . . ?
C3 C4 N2 Cd1 -173.3(6) . . . 7_544 ?
C2 C4 N2 Cd1 4.2(11) . . . 7_544 ?
O4 C2 O3 Cd1 10.9(17) . . . 11_677 ?
C4 C2 O3 Cd1 -167.6(6) . . . 11_677 ?
O4 C2 O3 Cd1 176.5(9) . . . 7_544 ?
C4 C2 O3 Cd1 -2.0(11) . . . 7_544 ?
C11 C6 C7 C8 1.3(19) . . . . ?
C5 C6 C7 C8 177.3(11) . . . . ?
C9 C8 C7 C6 -5(2) . . . . ?
C12 C8 C7 C6 -179.0(13) . . . . ?
C15 C14 C13 C12 13(3) . . . . ?
N1 Cd1 O5 C16 -99.8(10) . . . . ?
N2 Cd1 O5 C16 19.4(9) 8_454 . . . ?
O3 Cd1 O5 C16 164.9(10) 16_757 . . . ?
O3 Cd1 O5 C16 91.7(9) 8_454 . . . ?
O1 Cd1 O5 C16 136.3(10) . . . . ?
C9 C8 C12 C13 10(2) . . . . ?
C7 C8 C12 C13 -176.1(13) . . . . ?
C14 C13 C12 C8 -13(2) . . . . ?
C13 C14 C15 C9 -9(2) . . . . ?
C10 C9 C15 C14 177.4(14) . . . . ?
C8 C9 C15 C14 7(3) . . . . ?
Cd1 O5 C16 C17' 84(3) . . . . ?
Cd1 O5 C16 C17 159.7(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.133