# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1Y
_database_code_depnum_ccdc_archive 'CCDC 1519952'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H22 Cd N2 O9'
_chemical_formula_weight         642.88

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   17.1120(15)
_cell_length_b                   16.2870(13)
_cell_length_c                   9.1823(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.089(9)
_cell_angle_gamma                90.00
_cell_volume                     2446.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1914
_cell_measurement_theta_min      2.8565
_cell_measurement_theta_max      29.6042

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87527
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4170
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5387
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3436
_reflns_number_gt                2927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro Version 1.171.35.19'
_computing_cell_refinement       'CrysAlisPro Version 1.171.35.19'
_computing_data_reduction        'CrysAlisPro Version 1.171.35.19'
_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 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)+(0.0450P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         3436
_refine_ls_number_parameters     361
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Cd1 Cd 0.1900(2) 0.12155(2) 0.1554(4) 0.03569(14) Uani 1 1 d . . .
O1 O 0.3007(13) 0.2145(11) 0.293(2) 0.078(5) Uani 1 1 d . . .
O1W O 0.1877(16) 0.1539(7) 0.664(3) 0.195(5) Uani 1 1 d . . .
O2 O 0.1902(9) 0.2353(10) 0.351(2) 0.141(8) Uani 1 1 d . . .
O3 O 0.5838(13) 1.2936(11) 0.509(2) 0.090(6) Uani 1 1 d . . .
O4 O 0.6920(10) 1.2740(8) 0.437(2) 0.097(4) Uani 1 1 d . . .
O5 O 0.2672(9) 0.0242(11) 0.3301(18) 0.065(5) Uani 1 1 d . . .
O6 O 0.1143(8) 0.0664(9) 0.3007(17) 0.058(4) Uani 1 1 d . . .
O7 O 0.1067(9) -0.0298(10) 0.4742(17) 0.051(3) Uani 1 1 d . . .
O8 O 0.2709(7) -0.0597(8) 0.5172(14) 0.041(3) Uani 1 1 d . . .
N1 N 0.4285(11) 0.5911(11) 0.6543(19) 0.046(4) Uani 1 1 d . . .
N2 N 0.4572(10) 0.9090(11) 0.1585(15) 0.037(4) Uani 1 1 d . . .
C1 C 0.2632(16) 0.2460(14) 0.355(3) 0.068(7) Uani 1 1 d . . .
C2 C 0.2996(12) 0.3182(12) 0.474(2) 0.051(6) Uani 1 1 d . . .
C3 C 0.3864(11) 0.3277(12) 0.513(2) 0.053(6) Uani 1 1 d . . .
H3 H 0.4194 0.2900 0.4780 0.064 Uiso 1 1 calc R . .
C4 C 0.2538(11) 0.3773(10) 0.514(3) 0.068(5) Uani 1 1 d . . .
H4 H 0.1961 0.3784 0.4710 0.081 Uiso 1 1 calc R . .
C5 C 0.2950(14) 0.4375(15) 0.620(3) 0.094(9) Uani 1 1 d . . .
H5 H 0.2641 0.4715 0.6665 0.113 Uiso 1 1 calc R . .
C6 C 0.4201(13) 0.3950(13) 0.602(2) 0.051(5) Uani 1 1 d . . .
H6 H 0.4774 0.4033 0.6251 0.062 Uiso 1 1 calc R . .
C7 C 0.3784(13) 0.4481(10) 0.659(2) 0.044(5) Uani 1 1 d . . .
C8 C 0.4191(13) 0.5212(13) 0.757(2) 0.066(6) Uani 1 1 d . . .
H8A H 0.3852 0.5392 0.8218 0.080 Uiso 1 1 calc R . .
H8B H 0.4735 0.5047 0.8243 0.080 Uiso 1 1 calc R . .
C9 C 0.3685(14) 0.6518(15) 0.614(3) 0.047(5) Uani 1 1 d . . .
H9 H 0.3253 0.6504 0.6595 0.056 Uiso 1 1 calc R . .
C10 C 0.4904(12) 0.5970(13) 0.601(2) 0.053(6) Uani 1 1 d . . .
H10 H 0.5333 0.5580 0.6334 0.064 Uiso 1 1 calc R . .
C11 C 0.4969(11) 0.6564(13) 0.5012(17) 0.042(5) Uani 1 1 d . . .
H11 H 0.5424 0.6563 0.4620 0.050 Uiso 1 1 calc R . .
C12 C 0.3687(11) 0.7119(12) 0.515(2) 0.048(5) Uani 1 1 d . . .
H12 H 0.3249 0.7501 0.4850 0.057 Uiso 1 1 calc R . .
C13 C 0.4383(11) 0.7168(12) 0.456(2) 0.040(5) Uani 1 1 d . . .
C14 C 0.4444(11) 0.7847(11) 0.3524(18) 0.034(5) Uani 1 1 d . . .
C15 C 0.5081(12) 0.7923(13) 0.297(2) 0.053(6) Uani 1 1 d . . .
H15 H 0.5498 0.7517 0.3236 0.064 Uiso 1 1 calc R . .
C16 C 0.3820(11) 0.8437(14) 0.306(2) 0.054(6) Uani 1 1 d . . .
H16 H 0.3349 0.8397 0.3403 0.065 Uiso 1 1 calc R . .
C17 C 0.3881(9) 0.9066(11) 0.212(2) 0.046(5) Uani 1 1 d . . .
H17 H 0.3470 0.9476 0.1832 0.055 Uiso 1 1 calc R . .
C18 C 0.5165(15) 0.8569(15) 0.203(3) 0.052(5) Uani 1 1 d . . .
H18 H 0.5646 0.8624 0.1716 0.063 Uiso 1 1 calc R . .
C19 C 0.4639(10) 0.9801(11) 0.0621(17) 0.038(4) Uani 1 1 d . . .
H19A H 0.4962 0.9642 -0.0069 0.046 Uiso 1 1 calc R . .
H19B H 0.4086 0.9964 -0.0014 0.046 Uiso 1 1 calc R . .
C20 C 0.5037(13) 1.0506(12) 0.157(2) 0.043(5) Uani 1 1 d . . .
C21 C 0.5879(12) 1.0597(11) 0.199(3) 0.071(7) Uani 1 1 d . . .
H21 H 0.6222 1.0186 0.1766 0.085 Uiso 1 1 calc R . .
C22 C 0.4545(13) 1.1097(11) 0.2038(18) 0.039(4) Uani 1 1 d . . .
H22 H 0.3965 1.1070 0.1722 0.047 Uiso 1 1 calc R . .
C23 C 0.4972(11) 1.1719(11) 0.2989(15) 0.040(5) Uani 1 1 d . . .
H23 H 0.4657 1.2106 0.3347 0.049 Uiso 1 1 calc R . .
C24 C 0.6196(15) 1.1307(15) 0.273(4) 0.110(10) Uani 1 1 d . . .
H24 H 0.6736 1.1458 0.2758 0.132 Uiso 1 1 calc R . .
C25 C 0.5770(13) 1.1818(11) 0.344(2) 0.049(6) Uani 1 1 d . . .
C26 C 0.6239(13) 1.2517(13) 0.438(2) 0.049(5) Uani 1 1 d . . .
C27 C 0.1420(8) 0.0092(10) 0.4003(18) 0.029(3) Uani 1 1 d . . .
C28 C 0.2329(11) -0.0120(13) 0.421(2) 0.047(5) 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
Cd1 O6 2.298(13) . ?
Cd1 O8 2.361(13) 2_554 ?
Cd1 O3 2.363(18) 4_464 ?
Cd1 O5 2.364(16) . ?
Cd1 O7 2.375(16) 2_554 ?
Cd1 O1 2.464(18) . ?
Cd1 O2 2.578(15) . ?
Cd1 O4 2.639(18) 4_464 ?
O1 C1 1.10(3) . ?
O2 C1 1.25(3) . ?
O3 C26 1.27(3) . ?
O3 Cd1 2.363(18) 4_565 ?
O4 C26 1.22(3) . ?
O4 Cd1 2.639(18) 4_565 ?
O5 C28 1.30(3) . ?
O6 C27 1.29(2) . ?
O7 C27 1.21(2) . ?
O7 Cd1 2.375(16) 2 ?
O8 C28 1.21(2) . ?
O8 Cd1 2.361(13) 2 ?
N1 C10 1.29(2) . ?
N1 C9 1.39(3) . ?
N1 C8 1.52(3) . ?
N2 C18 1.29(3) . ?
N2 C17 1.41(2) . ?
N2 C19 1.48(2) . ?
C1 C2 1.61(3) . ?
C2 C4 1.35(3) . ?
C2 C3 1.43(2) . ?
C3 C6 1.39(3) . ?
C4 C5 1.42(3) . ?
C5 C7 1.38(3) . ?
C6 C7 1.32(3) . ?
C7 C8 1.53(3) . ?
C9 C12 1.34(3) . ?
C10 C11 1.36(3) . ?
C11 C13 1.38(3) . ?
C12 C13 1.45(2) . ?
C13 C14 1.482(8) . ?
C14 C15 1.33(3) . ?
C14 C16 1.41(3) . ?
C15 C18 1.40(3) . ?
C16 C17 1.36(3) . ?
C19 C20 1.48(3) . ?
C20 C21 1.39(3) . ?
C20 C22 1.42(3) . ?
C21 C24 1.37(3) . ?
C22 C23 1.40(3) . ?
C23 C25 1.31(2) . ?
C24 C25 1.39(3) . ?
C25 C26 1.51(3) . ?
C27 C28 1.548(10) . ?

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
O6 Cd1 O8 131.65(16) . 2_554 ?
O6 Cd1 O3 95.2(6) . 4_464 ?
O8 Cd1 O3 114.6(6) 2_554 4_464 ?
O6 Cd1 O5 69.0(5) . . ?
O8 Cd1 O5 77.2(5) 2_554 . ?
O3 Cd1 O5 164.1(6) 4_464 . ?
O6 Cd1 O7 80.6(5) . 2_554 ?
O8 Cd1 O7 71.4(5) 2_554 2_554 ?
O3 Cd1 O7 76.5(7) 4_464 2_554 ?
O5 Cd1 O7 98.88(19) . 2_554 ?
O6 Cd1 O1 115.0(6) . . ?
O8 Cd1 O1 93.1(5) 2_554 . ?
O3 Cd1 O1 106.2(2) 4_464 . ?
O5 Cd1 O1 82.6(7) . . ?
O7 Cd1 O1 163.5(5) 2_554 . ?
O6 Cd1 O2 76.3(5) . . ?
O8 Cd1 O2 143.0(4) 2_554 . ?
O3 Cd1 O2 79.7(6) 4_464 . ?
O5 Cd1 O2 97.1(6) . . ?
O7 Cd1 O2 144.8(5) 2_554 . ?
O1 Cd1 O2 50.1(5) . . ?
O6 Cd1 O4 146.1(5) . 4_464 ?
O8 Cd1 O4 74.1(5) 2_554 4_464 ?
O3 Cd1 O4 50.9(6) 4_464 4_464 ?
O5 Cd1 O4 145.0(5) . 4_464 ?
O7 Cd1 O4 90.7(5) 2_554 4_464 ?
O1 Cd1 O4 79.3(6) . 4_464 ?
O2 Cd1 O4 93.9(3) . 4_464 ?
C1 O1 Cd1 94.2(18) . . ?
C1 O2 Cd1 85.3(15) . . ?
C26 O3 Cd1 99.5(15) . 4_565 ?
C26 O4 Cd1 87.6(14) . 4_565 ?
C28 O5 Cd1 118.3(13) . . ?
C27 O6 Cd1 122.7(10) . . ?
C27 O7 Cd1 115.2(11) . 2 ?
C28 O8 Cd1 113.0(11) . 2 ?
C10 N1 C9 118(2) . . ?
C10 N1 C8 123(2) . . ?
C9 N1 C8 119.5(18) . . ?
C18 N2 C17 122(2) . . ?
C18 N2 C19 120.6(19) . . ?
C17 N2 C19 116.7(17) . . ?
O1 C1 O2 130(2) . . ?
O1 C1 C2 122(2) . . ?
O2 C1 C2 108(2) . . ?
C4 C2 C3 119.8(17) . . ?
C4 C2 C1 124.3(19) . . ?
C3 C2 C1 114.4(18) . . ?
C6 C3 C2 116.8(18) . . ?
C2 C4 C5 117.7(18) . . ?
C7 C5 C4 122.2(17) . . ?
C7 C6 C3 125(2) . . ?
C6 C7 C5 117.1(19) . . ?
C6 C7 C8 122(2) . . ?
C5 C7 C8 120.5(17) . . ?
N1 C8 C7 109.2(16) . . ?
C12 C9 N1 123.4(19) . . ?
N1 C10 C11 123(2) . . ?
C10 C11 C13 121.0(16) . . ?
C9 C12 C13 117.5(18) . . ?
C11 C13 C12 116.9(18) . . ?
C11 C13 C14 122.9(10) . . ?
C12 C13 C14 120.2(13) . . ?
C15 C14 C16 116.9(18) . . ?
C15 C14 C13 122.2(12) . . ?
C16 C14 C13 121.0(12) . . ?
C14 C15 C18 123.4(19) . . ?
C17 C16 C14 120.9(17) . . ?
C16 C17 N2 118.0(17) . . ?
N2 C18 C15 118(2) . . ?
C20 C19 N2 110.9(13) . . ?
C21 C20 C22 120.2(18) . . ?
C21 C20 C19 120.4(17) . . ?
C22 C20 C19 119.4(17) . . ?
C24 C21 C20 117.0(17) . . ?
C23 C22 C20 115.6(18) . . ?
C25 C23 C22 126.1(18) . . ?
C21 C24 C25 124(2) . . ?
C23 C25 C24 115(2) . . ?
C23 C25 C26 126.8(18) . . ?
C24 C25 C26 117(2) . . ?
O4 C26 O3 120.3(19) . . ?
O4 C26 C25 124(2) . . ?
O3 C26 C25 115(2) . . ?
O7 C27 O6 129.3(14) . . ?
O7 C27 C28 117.6(10) . . ?
O6 C27 C28 113.2(10) . . ?
O8 C28 O5 120.8(17) . . ?
O8 C28 C27 122.5(11) . . ?
O5 C28 C27 116.6(13) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_1Y-i
_database_code_depnum_ccdc_archive 'CCDC 1519953'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Cd N2 O9'
_chemical_formula_sum            'C28 H22 Cd N2 O9'
_chemical_formula_weight         642.88

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   17.1144(14)
_cell_length_b                   16.2849(12)
_cell_length_c                   9.1786(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.107(8)
_cell_angle_gamma                90.00
_cell_volume                     2445.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1996
_cell_measurement_theta_min      2.8564
_cell_measurement_theta_max      29.4236

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4170
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5320
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3465
_reflns_number_gt                2936
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro Version 1.171.35.19'
_computing_cell_refinement       'CrysAlisPro Version 1.171.35.19'
_computing_data_reduction        'CrysAlisPro Version 1.171.35.19'
_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 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)+(0.0479P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         3465
_refine_ls_number_parameters     361
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Cd1 Cd 0.4806(2) 0.12163(2) 0.2439(5) 0.03609(15) Uani 1 1 d . . .
O1 O 0.3753(13) 0.2165(12) 0.108(2) 0.091(6) Uani 1 1 d . . .
O2 O 0.4820(8) 0.2355(12) 0.049(3) 0.138(9) Uani 1 1 d . . .
O3 O 0.0905(9) 1.2943(11) -0.111(2) 0.081(5) Uani 1 1 d . . .
O4 O -0.0188(11) 1.2742(10) -0.040(2) 0.098(5) Uani 1 1 d . . .
O5 O 0.4027(9) 0.0233(12) 0.070(2) 0.073(5) Uani 1 1 d . . .
O6 O 0.5601(8) 0.0627(11) 0.1052(17) 0.045(4) Uani 1 1 d . . .
O7 O 0.5626(9) -0.0298(9) -0.0748(16) 0.050(4) Uani 1 1 d . . .
O8 O 0.4035(10) -0.0627(12) -0.1106(18) 0.057(5) Uani 1 1 d . . .
N1 N 0.2435(12) 0.5902(10) -0.2547(19) 0.048(5) Uani 1 1 d . . .
N2 N 0.2155(11) 0.9081(11) 0.2418(16) 0.040(5) Uani 1 1 d . . .
C1 C 0.4106(12) 0.2501(8) 0.034(2) 0.042(5) Uani 1 1 d . . .
C2 C 0.3703(11) 0.3183(13) -0.067(2) 0.050(6) Uani 1 1 d . . .
C3 C 0.2854(15) 0.3270(14) -0.112(2) 0.046(6) Uani 1 1 d . . .
H3 H 0.2537 0.2876 -0.0778 0.056 Uiso 1 1 calc R . .
C4 C 0.4087(14) 0.3736(14) -0.141(3) 0.091(8) Uani 1 1 d . . .
H4 H 0.4643 0.3627 -0.1326 0.109 Uiso 1 1 calc R . .
C5 C 0.3763(17) 0.4396(16) -0.222(4) 0.087(9) Uani 1 1 d . . .
H5 H 0.4089 0.4788 -0.2536 0.104 Uiso 1 1 calc R . .
C6 C 0.2452(15) 0.3911(13) -0.204(3) 0.054(6) Uani 1 1 d . . .
H6 H 0.1874 0.3963 -0.2318 0.065 Uiso 1 1 calc R . .
C7 C 0.2930(13) 0.4477(10) -0.255(2) 0.047(6) Uani 1 1 d . . .
C8 C 0.2522(14) 0.5175(14) -0.356(3) 0.062(6) Uani 1 1 d . . .
H8A H 0.1976 0.5002 -0.4213 0.074 Uiso 1 1 calc R . .
H8B H 0.2853 0.5341 -0.4234 0.074 Uiso 1 1 calc R . .
C9 C 0.3029(11) 0.6464(12) -0.2107(18) 0.047(5) Uani 1 1 d . . .
H9 H 0.3494 0.6424 -0.2467 0.057 Uiso 1 1 calc R . .
C10 C 0.1771(14) 0.5987(15) -0.207(3) 0.049(5) Uani 1 1 d . . .
H10 H 0.1325 0.5621 -0.2453 0.059 Uiso 1 1 calc R . .
C11 C 0.1713(13) 0.6581(11) -0.106(2) 0.046(6) Uani 1 1 d . . .
H11 H 0.1247 0.6604 -0.0701 0.056 Uiso 1 1 calc R . .
C12 C 0.2982(12) 0.7093(13) -0.115(2) 0.053(6) Uani 1 1 d . . .
H12 H 0.3401 0.7496 -0.0881 0.064 Uiso 1 1 calc R . .
C13 C 0.2321(14) 0.7140(13) -0.058(2) 0.039(5) Uani 1 1 d . . .
C14 C 0.2258(13) 0.7816(14) 0.046(2) 0.038(5) Uani 1 1 d . . .
C15 C 0.1592(12) 0.7896(13) 0.104(2) 0.051(6) Uani 1 1 d . . .
H15 H 0.1155 0.7513 0.0734 0.061 Uiso 1 1 calc R . .
C16 C 0.2865(12) 0.8459(14) 0.089(2) 0.049(6) Uani 1 1 d . . .
H16 H 0.3319 0.8449 0.0494 0.059 Uiso 1 1 calc R . .
C17 C 0.2805(14) 0.9079(15) 0.185(3) 0.045(5) Uani 1 1 d . . .
H17 H 0.3206 0.9500 0.2108 0.054 Uiso 1 1 calc R . .
C18 C 0.1554(13) 0.8521(12) 0.204(2) 0.061(6) Uani 1 1 d . . .
H18 H 0.1106 0.8553 0.2450 0.074 Uiso 1 1 calc R . .
C19 C 0.2082(10) 0.9769(13) 0.338(2) 0.040(5) Uani 1 1 d . . .
H19A H 0.2634 0.9930 0.4026 0.048 Uiso 1 1 calc R . .
H19B H 0.1762 0.9595 0.4071 0.048 Uiso 1 1 calc R . .
C20 C 0.1671(11) 1.0502(12) 0.246(2) 0.047(6) Uani 1 1 d . . .
C21 C 0.0839(15) 1.0610(18) 0.200(3) 0.075(8) Uani 1 1 d . . .
H21 H 0.0518 1.0244 0.2390 0.090 Uiso 1 1 calc R . .
C22 C 0.2119(11) 1.1078(13) 0.1947(18) 0.037(5) Uani 1 1 d . . .
H22 H 0.2698 1.1033 0.2242 0.044 Uiso 1 1 calc R . .
C23 C 0.1750(13) 1.1715(14) 0.102(2) 0.042(6) Uani 1 1 d . . .
H23 H 0.2074 1.2087 0.0652 0.050 Uiso 1 1 calc R . .
C24 C 0.0426(14) 1.1232(11) 0.098(3) 0.079(7) Uani 1 1 d . . .
H24 H -0.0152 1.1247 0.0565 0.095 Uiso 1 1 calc R . .
C25 C 0.0936(13) 1.1819(11) 0.063(2) 0.053(6) Uani 1 1 d . . .
C26 C 0.0518(17) 1.2569(15) -0.044(3) 0.089(9) Uani 1 1 d . . .
C27 C 0.5276(10) 0.0113(12) 0.005(2) 0.042(5) Uani 1 1 d . . .
C28 C 0.4369(11) -0.0103(10) -0.0147(19) 0.037(5) Uani 1 1 d . . .
O1W O 0.4798(13) 0.1510(8) 0.744(3) 0.193(5) 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
Cd1 O6 2.326(17) . ?
Cd1 O8 2.343(19) 2 ?
Cd1 O7 2.367(13) 2 ?
Cd1 O5 2.376(16) . ?
Cd1 O3 2.389(14) 4_565 ?
Cd1 O1 2.423(17) . ?
Cd1 O2 2.58(2) . ?
Cd1 O4 2.61(2) 4_565 ?
O1 C1 1.17(3) . ?
O2 C1 1.21(2) . ?
O3 C26 1.20(3) . ?
O3 Cd1 2.389(14) 4_464 ?
O4 C26 1.25(3) . ?
O4 Cd1 2.61(2) 4_464 ?
O5 C28 1.23(2) . ?
O6 C27 1.25(2) . ?
O7 C27 1.27(2) . ?
O7 Cd1 2.367(13) 2_554 ?
O8 C28 1.24(2) . ?
O8 Cd1 2.343(19) 2_554 ?
N1 C9 1.34(3) . ?
N1 C10 1.34(3) . ?
N1 C8 1.54(3) . ?
N2 C18 1.34(3) . ?
N2 C17 1.36(3) . ?
N2 C19 1.46(3) . ?
C1 C2 1.48(3) . ?
C2 C3 1.40(3) . ?
C2 C4 1.40(3) . ?
C3 C6 1.39(3) . ?
C4 C5 1.33(3) . ?
C5 C7 1.37(3) . ?
C6 C7 1.40(3) . ?
C7 C8 1.50(3) . ?
C9 C12 1.37(3) . ?
C10 C11 1.36(3) . ?
C11 C13 1.36(3) . ?
C12 C13 1.38(3) . ?
C13 C14 1.480(8) . ?
C14 C15 1.40(3) . ?
C14 C16 1.45(3) . ?
C15 C18 1.39(3) . ?
C16 C17 1.36(4) . ?
C19 C20 1.51(3) . ?
C20 C21 1.37(3) . ?
C20 C22 1.38(3) . ?
C21 C24 1.42(3) . ?
C22 C23 1.37(3) . ?
C23 C25 1.34(3) . ?
C24 C25 1.39(3) . ?
C25 C26 1.60(3) . ?
C27 C28 1.550(8) . ?

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
O6 Cd1 O8 131.40(15) . 2 ?
O6 Cd1 O7 78.6(6) . 2 ?
O8 Cd1 O7 69.9(5) 2 2 ?
O6 Cd1 O5 69.9(5) . . ?
O8 Cd1 O5 79.0(6) 2 . ?
O7 Cd1 O5 98.4(2) 2 . ?
O6 Cd1 O3 92.9(5) . 4_565 ?
O8 Cd1 O3 113.6(7) 2 4_565 ?
O7 Cd1 O3 76.3(6) 2 4_565 ?
O5 Cd1 O3 162.8(5) . 4_565 ?
O6 Cd1 O1 116.6(7) . . ?
O8 Cd1 O1 95.5(7) 2 . ?
O7 Cd1 O1 164.2(6) 2 . ?
O5 Cd1 O1 84.2(7) . . ?
O3 Cd1 O1 105.4(3) 4_565 . ?
O6 Cd1 O2 78.0(7) . . ?
O8 Cd1 O2 144.2(5) 2 . ?
O7 Cd1 O2 144.8(5) 2 . ?
O5 Cd1 O2 97.8(7) . . ?
O3 Cd1 O2 78.9(7) 4_565 . ?
O1 Cd1 O2 48.9(6) . . ?
O6 Cd1 O4 144.4(5) . 4_565 ?
O8 Cd1 O4 73.1(6) 2 4_565 ?
O7 Cd1 O4 90.5(6) 2 4_565 ?
O5 Cd1 O4 145.7(5) . 4_565 ?
O3 Cd1 O4 51.5(5) 4_565 4_565 ?
O1 Cd1 O4 79.2(6) . 4_565 ?
O2 Cd1 O4 93.4(3) . 4_565 ?
C1 O1 Cd1 99.4(15) . . ?
C1 O2 Cd1 90.5(13) . . ?
C26 O3 Cd1 96.6(15) . 4_464 ?
C26 O4 Cd1 85.1(16) . 4_464 ?
C28 O5 Cd1 116.6(13) . . ?
C27 O6 Cd1 118.3(12) . . ?
C27 O7 Cd1 117.3(13) . 2_554 ?
C28 O8 Cd1 117.9(14) . 2_554 ?
C9 N1 C10 118.2(18) . . ?
C9 N1 C8 120.6(19) . . ?
C10 N1 C8 121(2) . . ?
C18 N2 C17 123.3(19) . . ?
C18 N2 C19 119.0(18) . . ?
C17 N2 C19 117(2) . . ?
O1 C1 O2 121(2) . . ?
O1 C1 C2 119(2) . . ?
O2 C1 C2 119.4(18) . . ?
C3 C2 C4 112.8(19) . . ?
C3 C2 C1 121.0(19) . . ?
C4 C2 C1 125.8(18) . . ?
C6 C3 C2 123(2) . . ?
C5 C4 C2 128(2) . . ?
C4 C5 C7 116(2) . . ?
C3 C6 C7 118(2) . . ?
C5 C7 C6 122.0(18) . . ?
C5 C7 C8 118(2) . . ?
C6 C7 C8 119(2) . . ?
C7 C8 N1 108.6(18) . . ?
N1 C9 C12 121.6(18) . . ?
N1 C10 C11 122(2) . . ?
C13 C11 C10 120(2) . . ?
C9 C12 C13 119.7(19) . . ?
C11 C13 C12 118(2) . . ?
C11 C13 C14 121.1(14) . . ?
C12 C13 C14 120.6(14) . . ?
C15 C14 C16 115(2) . . ?
C15 C14 C13 122.4(13) . . ?
C16 C14 C13 122.1(15) . . ?
C18 C15 C14 121.5(19) . . ?
C17 C16 C14 122(2) . . ?
C16 C17 N2 118(2) . . ?
N2 C18 C15 119.3(19) . . ?
N2 C19 C20 112.0(16) . . ?
C21 C20 C22 116.0(19) . . ?
C21 C20 C19 122.9(19) . . ?
C22 C20 C19 121.0(17) . . ?
C20 C21 C24 124(2) . . ?
C23 C22 C20 121.6(18) . . ?
C25 C23 C22 121(2) . . ?
C25 C24 C21 115(2) . . ?
C23 C25 C24 121.6(17) . . ?
C23 C25 C26 120(2) . . ?
C24 C25 C26 118(2) . . ?
O3 C26 O4 126(2) . . ?
O3 C26 C25 119(2) . . ?
O4 C26 C25 115(3) . . ?
O6 C27 O7 126.7(17) . . ?
O6 C27 C28 117.0(10) . . ?
O7 C27 C28 116.1(13) . . ?
O5 C28 O8 123(2) . . ?
O5 C28 C27 118.1(11) . . ?
O8 C28 C27 118.5(13) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.078
