# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_p1
_database_code_depnum_ccdc_archive 'CCDC 1433796'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Cd O12, C12 H14 N2, C4 H O4, C4 O4'
_chemical_formula_sum            'C28 H40 Cd N2 O20'
_chemical_formula_weight         821.91

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'


_space_group_crystal_system      triclinic

_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4103(10)
_cell_length_b                   13.4345(18)
_cell_length_c                   19.156(3)
_cell_angle_alpha                72.349(2)
_cell_angle_beta                 80.678(2)
_cell_angle_gamma                88.590(2)
_cell_volume                     1550.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.13
_cell_measurement_theta_max      24.96

_exptl_crystal_description       Long
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.852
_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8755
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         24.96
_reflns_number_total             5458
_reflns_number_gt                4471
_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 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)+(0.0789P)²+14.3408P] 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_number_reflns         4895
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1833
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.05347(9) 0.46445(4) 0.22582(3) 0.0309(2) Uani 1 1 d . . .
O12 O -0.0381(10) 0.8058(4) 0.3899(3) 0.0414(14) Uani 1 1 d . . .
O11 O 0.0442(10) 0.8781(4) 0.2090(3) 0.0385(13) Uani 1 1 d . . .
H11 H 0.0722 0.8666 0.1689 0.058 Uiso 1 1 calc R . .
O10 O 0.0459(9) 0.6390(4) 0.2121(3) 0.0334(12) Uani 1 1 d . . .
O9 O -0.0479(10) 0.5654(4) 0.3927(3) 0.0384(13) Uani 1 1 d . . .
O16 O -0.0352(9) 0.2226(4) 0.4007(3) 0.0385(13) Uani 1 1 d . . .
O15 O 0.0535(9) 0.2949(4) 0.2194(3) 0.0328(12) Uani 1 1 d . . .
O14 O 0.0568(10) 0.0547(4) 0.2239(3) 0.0403(13) Uani 1 1 d . . .
O13 O -0.0192(11) -0.0159(4) 0.4059(3) 0.0447(14) Uani 1 1 d . . .
H13 H 0.0455 -0.0620 0.3924 0.067 Uiso 1 1 calc R . .
O19 O -0.2006(9) 0.4920(4) 0.1535(3) 0.0425(13) Uani 1 1 d . . .
H19A H -0.2053 0.5573 0.1315 0.064 Uiso 1 1 d R . .
H19B H -0.3209 0.4702 0.1796 0.064 Uiso 1 1 d R . .
O20 O 0.2961(9) 0.5073(5) 0.1155(3) 0.0470(14) Uani 1 1 d . . .
H20A H 0.2759 0.5694 0.0895 0.071 Uiso 1 1 d R . .
H20B H 0.2790 0.4652 0.0913 0.071 Uiso 1 1 d R . .
O18 O 0.3336(11) 0.4360(5) 0.2833(4) 0.059(2) Uani 1 1 d . . .
H18A H 0.3886 0.4944 0.2807 0.089 Uiso 1 1 d R . .
H18B H 0.4233 0.4028 0.2615 0.089 Uiso 1 1 d R . .
O17 O -0.1704(9) 0.4149(4) 0.3351(3) 0.0454(15) Uani 1 1 d . . .
H17A H -0.1530 0.4544 0.3654 0.068 Uiso 1 1 d R . .
H17B H -0.1545 0.3469 0.3625 0.068 Uiso 1 1 d R . .
C12 C -0.0195(12) 0.7610(5) 0.3414(4) 0.0285(15) Uani 1 1 d . . .
C11 C 0.0159(12) 0.7900(5) 0.2621(4) 0.0262(14) Uani 1 1 d . . .
C10 C 0.0168(11) 0.6840(5) 0.2613(4) 0.0257(14) Uani 1 1 d . . .
C9 C -0.0205(11) 0.6493(5) 0.3435(4) 0.0258(14) Uani 1 1 d . . .
C16 C -0.0068(11) 0.1775(5) 0.3524(4) 0.0276(15) Uani 1 1 d . . .
C15 C 0.0313(12) 0.2104(5) 0.2700(4) 0.0283(15) Uani 1 1 d . . .
C14 C 0.0350(12) 0.0998(5) 0.2730(4) 0.0291(15) Uani 1 1 d . . .
C13 C 0.0006(12) 0.0711(5) 0.3508(4) 0.0298(15) Uani 1 1 d . . .
N2 N 0.4952(11) 0.2416(5) 0.4943(3) 0.0371(15) Uani 1 1 d . . .
C24 C 0.3527(14) 0.4102(6) 0.4663(4) 0.0408(19) Uani 1 1 d . . .
H24 H 0.2522 0.4557 0.4454 0.049 Uiso 1 1 calc R . .
C23 C 0.3526(15) 0.3084(7) 0.4650(5) 0.046(2) Uani 1 1 d . . .
H23 H 0.2509 0.2857 0.4434 0.055 Uiso 1 1 calc R . .
C27 C 0.6388(19) 0.2748(7) 0.5236(5) 0.054(3) Uani 1 1 d . . .
H27 H 0.7384 0.2280 0.5438 0.065 Uiso 1 1 calc R . .
C26 C 0.6502(16) 0.3753(7) 0.5262(5) 0.048(2) Uani 1 1 d . . .
H26 H 0.7573 0.3962 0.5465 0.058 Uiso 1 1 calc R . .
C25 C 0.5018(12) 0.4445(6) 0.4984(4) 0.0323(16) Uani 1 1 d . . .
C28 C 0.4898(17) 0.1334(7) 0.4934(5) 0.052(2) Uani 1 1 d . . .
H28A H 0.3934 0.0928 0.5357 0.079 Uiso 1 1 calc R . .
H28B H 0.6287 0.1054 0.4953 0.079 Uiso 1 1 calc R . .
H28C H 0.4437 0.1309 0.4487 0.079 Uiso 1 1 calc R . .
N1 N 0.0304(15) 0.2510(7) 0.0166(4) 0.058(2) Uani 1 1 d . . .
C19 C 0.0065(14) 0.0535(7) 0.0036(4) 0.045(2) Uani 1 1 d . . .
C20 C 0.127(2) 0.0765(9) 0.0483(6) 0.072(3) Uani 1 1 d . . .
H20 H 0.2052 0.0243 0.0759 0.086 Uiso 1 1 calc R . .
C21 C 0.137(2) 0.1747(9) 0.0536(6) 0.081(4) Uani 1 1 d . . .
H21 H 0.2221 0.1881 0.0848 0.098 Uiso 1 1 calc R . .
C17 C -0.093(3) 0.2313(10) -0.0276(8) 0.102(6) Uani 1 1 d . . .
H17 H -0.1701 0.2850 -0.0539 0.123 Uiso 1 1 calc R . .
C18 C -0.108(2) 0.1341(10) -0.0350(7) 0.081(4) Uani 1 1 d . . .
H18 H -0.1950 0.1221 -0.0661 0.098 Uiso 1 1 calc R . .
C22 C 0.049(3) 0.3558(9) 0.0236(6) 0.092(5) Uani 1 1 d . . .
H22A H 0.1413 0.3545 0.0587 0.137 Uiso 1 1 calc R . .
H22B H -0.0880 0.3781 0.0405 0.137 Uiso 1 1 calc R . .
H22C H 0.1065 0.4035 -0.0238 0.137 Uiso 1 1 calc R . .
O1 O 0.5307(11) 0.0157(4) 0.3113(3) 0.0455(14) Uani 1 1 d . . .
O2 O 0.5769(12) 0.0963(5) 0.1279(3) 0.0536(16) Uani 1 1 d . . .
H2 H 0.5031 0.0428 0.1417 0.080 Uiso 1 1 calc R . .
O3 O 0.5643(12) 0.3329(4) 0.1314(3) 0.0563(17) Uani 1 1 d . . .
O4 O 0.5147(11) 0.2500(4) 0.3127(3) 0.0499(16) Uani 1 1 d . . .
C1 C 0.5419(13) 0.1030(6) 0.2586(4) 0.0341(17) Uani 1 1 d . . .
C2 C 0.5630(12) 0.1373(6) 0.1805(4) 0.0328(16) Uani 1 1 d . . .
C3 C 0.5573(13) 0.2465(6) 0.1797(4) 0.0355(17) Uani 1 1 d . . .
C4 C 0.5342(13) 0.2098(6) 0.2620(4) 0.0356(17) Uani 1 1 d . . .
O5 O 0.5050(12) 0.6043(4) 0.3025(4) 0.0572(18) Uani 1 1 d . . .
O6 O 0.5599(12) 0.6759(5) 0.1210(4) 0.0584(18) Uani 1 1 d . . .
O7 O 0.5610(11) 0.9174(4) 0.1168(3) 0.0503(15) Uani 1 1 d . . .
O8 O 0.5085(11) 0.8405(4) 0.2997(3) 0.0513(16) Uani 1 1 d . . .
C5 C 0.5210(13) 0.6883(6) 0.2505(5) 0.0374(18) Uani 1 1 d . . .
C6 C 0.5466(14) 0.7217(6) 0.1692(5) 0.0424(19) Uani 1 1 d . . .
C7 C 0.5474(13) 0.8303(6) 0.1695(4) 0.0372(17) Uani 1 1 d . . .
C8 C 0.5234(13) 0.7982(6) 0.2484(4) 0.0335(16) 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 O18 2.221(5) . ?
Cd1 O19 2.258(5) . ?
Cd1 O17 2.262(5) . ?
Cd1 O10 2.279(4) . ?
Cd1 O15 2.318(5) . ?
Cd1 O20 2.336(5) . ?
O12 C12 1.240(8) . ?
O11 C11 1.299(8) . ?
O11 H11 0.8200 . ?
O10 C10 1.254(8) . ?
O9 C9 1.224(8) . ?
O16 C16 1.240(8) . ?
O15 C15 1.241(8) . ?
O14 C14 1.254(8) . ?
O13 C13 1.309(9) . ?
O13 H13 0.8200 . ?
O19 H19A 0.8537 . ?
O19 H19B 0.8530 . ?
O20 H20A 0.8515 . ?
O20 H20B 0.8525 . ?
O18 H18A 0.8523 . ?
O18 H18B 0.8520 . ?
O17 H17A 0.9161 . ?
O17 H17B 0.9180 . ?
C12 C11 1.431(9) . ?
C12 C9 1.488(9) . ?
C11 C10 1.428(9) . ?
C10 C9 1.481(9) . ?
C16 C13 1.438(9) . ?
C16 C15 1.485(10) . ?
C15 C14 1.469(9) . ?
C15 C13 2.026(10) . ?
C14 C13 1.402(10) . ?
N2 C27 1.305(12) . ?
N2 C23 1.333(11) . ?
N2 C28 1.460(10) . ?
C24 C23 1.375(12) . ?
C24 C25 1.375(11) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C27 C26 1.370(12) . ?
C27 H27 0.9300 . ?
C26 C25 1.368(12) . ?
C26 H26 0.9300 . ?
C25 C25 1.510(14) 2_666 ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N1 C21 1.303(14) . ?
N1 C17 1.331(16) . ?
N1 C22 1.463(13) . ?
C19 C20 1.346(14) . ?
C19 C18 1.380(14) . ?
C19 C19 1.492(18) 2 ?
C20 C21 1.358(16) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C17 C18 1.363(17) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O1 C1 1.289(9) . ?
O2 C2 1.277(9) . ?
O2 H2 0.8200 . ?
O3 C3 1.242(9) . ?
O4 C4 1.236(9) . ?
C1 C2 1.411(10) . ?
C1 C4 1.454(10) . ?
C2 C3 1.462(10) . ?
C3 C4 1.485(11) . ?
O5 C5 1.251(9) . ?
O6 C6 1.245(10) . ?
O7 C7 1.288(10) . ?
O8 C8 1.267(9) . ?
C5 C8 1.466(10) . ?
C5 C6 1.467(12) . ?
C6 C7 1.461(11) . ?
C7 C8 1.424(11) . ?

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
O18 Cd1 O19 172.1(3) . . ?
O18 Cd1 O17 91.7(3) . . ?
O19 Cd1 O17 95.7(2) . . ?
O18 Cd1 O10 95.0(2) . . ?
O19 Cd1 O10 86.88(19) . . ?
O17 Cd1 O10 95.95(18) . . ?
O18 Cd1 O15 91.6(2) . . ?
O19 Cd1 O15 85.69(19) . . ?
O17 Cd1 O15 90.59(18) . . ?
O10 Cd1 O15 170.56(17) . . ?
O18 Cd1 O20 86.0(3) . . ?
O19 Cd1 O20 86.5(2) . . ?
O17 Cd1 O20 176.7(2) . . ?
O10 Cd1 O20 86.6(2) . . ?
O15 Cd1 O20 87.2(2) . . ?
C11 O11 H11 109.5 . . ?
C10 O10 Cd1 128.8(4) . . ?
C15 O15 Cd1 130.0(4) . . ?
C13 O13 H13 109.5 . . ?
Cd1 O19 H19A 109.0 . . ?
Cd1 O19 H19B 110.7 . . ?
H19A O19 H19B 109.3 . . ?
Cd1 O20 H20A 109.4 . . ?
Cd1 O20 H20B 109.4 . . ?
H20A O20 H20B 109.3 . . ?
Cd1 O18 H18A 109.4 . . ?
Cd1 O18 H18B 108.5 . . ?
H18A O18 H18B 109.3 . . ?
Cd1 O17 H17A 112.8 . . ?
Cd1 O17 H17B 113.2 . . ?
H17A O17 H17B 105.7 . . ?
O12 C12 C11 137.4(6) . . ?
O12 C12 C9 133.8(6) . . ?
C11 C12 C9 88.8(5) . . ?
O11 C11 C10 132.0(6) . . ?
O11 C11 C12 134.8(6) . . ?
C10 C11 C12 93.2(5) . . ?
O10 C10 C11 135.6(6) . . ?
O10 C10 C9 135.1(6) . . ?
C11 C10 C9 89.2(5) . . ?
O9 C9 C10 136.1(6) . . ?
O9 C9 C12 135.1(6) . . ?
C10 C9 C12 88.7(5) . . ?
O16 C16 C13 136.5(7) . . ?
O16 C16 C15 135.8(6) . . ?
C13 C16 C15 87.7(5) . . ?
O15 C15 C14 135.0(6) . . ?
O15 C15 C16 136.0(6) . . ?
C14 C15 C16 89.0(5) . . ?
O15 C15 C13 178.6(6) . . ?
C14 C15 C13 43.8(4) . . ?
C16 C15 C13 45.2(4) . . ?
O14 C14 C13 137.4(6) . . ?
O14 C14 C15 132.9(6) . . ?
C13 C14 C15 89.7(5) . . ?
O13 C13 C14 136.8(6) . . ?
O13 C13 C16 129.6(6) . . ?
C14 C13 C16 93.6(6) . . ?
O13 C13 C15 176.6(6) . . ?
C14 C13 C15 46.5(4) . . ?
C16 C13 C15 47.1(4) . . ?
C27 N2 C23 118.7(7) . . ?
C27 N2 C28 120.9(8) . . ?
C23 N2 C28 120.3(7) . . ?
C23 C24 C25 119.9(8) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N2 C23 C24 121.3(8) . . ?
N2 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
N2 C27 C26 123.2(9) . . ?
N2 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C25 C26 C27 119.1(9) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C25 C24 117.7(7) . . ?
C26 C25 C25 122.5(9) . 2_666 ?
C24 C25 C25 119.8(9) . 2_666 ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 N1 C17 118.5(10) . . ?
C21 N1 C22 120.1(10) . . ?
C17 N1 C22 121.4(10) . . ?
C20 C19 C18 116.6(10) . . ?
C20 C19 C19 122.2(10) . 2 ?
C18 C19 C19 121.2(10) . 2 ?
C19 C20 C21 120.9(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
N1 C21 C20 122.5(10) . . ?
N1 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
N1 C17 C18 121.5(11) . . ?
N1 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 120.0(11) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 O2 H2 109.5 . . ?
O1 C1 C2 138.1(7) . . ?
O1 C1 C4 130.1(7) . . ?
C2 C1 C4 91.8(6) . . ?
O2 C2 C1 137.6(7) . . ?
O2 C2 C3 131.3(7) . . ?
C1 C2 C3 91.1(6) . . ?
O3 C3 C2 135.9(7) . . ?
O3 C3 C4 135.5(7) . . ?
C2 C3 C4 88.6(6) . . ?
O4 C4 C1 134.6(7) . . ?
O4 C4 C3 136.9(7) . . ?
C1 C4 C3 88.5(6) . . ?
O5 C5 C8 132.9(8) . . ?
O5 C5 C6 137.8(7) . . ?
C8 C5 C6 89.3(6) . . ?
O6 C6 C7 136.0(8) . . ?
O6 C6 C5 135.0(8) . . ?
C7 C6 C5 89.0(6) . . ?
O7 C7 C8 136.7(7) . . ?
O7 C7 C6 132.1(7) . . ?
C8 C7 C6 91.2(6) . . ?
O8 C8 C7 137.9(7) . . ?
O8 C8 C5 131.6(7) . . ?
C7 C8 C5 90.5(6) . . ?

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
O18 Cd1 O10 C10 -62.9(6) . . . . ?
O19 Cd1 O10 C10 124.7(6) . . . . ?
O17 Cd1 O10 C10 29.3(6) . . . . ?
O15 Cd1 O10 C10 162.9(10) . . . . ?
O20 Cd1 O10 C10 -148.6(6) . . . . ?
O18 Cd1 O15 C15 61.4(6) . . . . ?
O19 Cd1 O15 C15 -126.0(6) . . . . ?
O17 Cd1 O15 C15 -30.2(6) . . . . ?
O10 Cd1 O15 C15 -164.2(10) . . . . ?
O20 Cd1 O15 C15 147.4(6) . . . . ?
O12 C12 C11 O11 0.5(16) . . . . ?
C9 C12 C11 O11 -178.2(9) . . . . ?
O12 C12 C11 C10 178.6(9) . . . . ?
C9 C12 C11 C10 -0.2(6) . . . . ?
Cd1 O10 C10 C11 176.9(6) . . . . ?
Cd1 O10 C10 C9 0.7(12) . . . . ?
O11 C11 C10 O10 1.0(15) . . . . ?
C12 C11 C10 O10 -177.1(8) . . . . ?
O11 C11 C10 C9 178.3(8) . . . . ?
C12 C11 C10 C9 0.2(6) . . . . ?
O10 C10 C9 O9 -5.0(15) . . . . ?
C11 C10 C9 O9 177.6(9) . . . . ?
O10 C10 C9 C12 177.2(8) . . . . ?
C11 C10 C9 C12 -0.2(5) . . . . ?
O12 C12 C9 O9 3.5(15) . . . . ?
C11 C12 C9 O9 -177.7(9) . . . . ?
O12 C12 C9 C10 -178.7(9) . . . . ?
C11 C12 C9 C10 0.2(5) . . . . ?
Cd1 O15 C15 C14 -177.6(6) . . . . ?
Cd1 O15 C15 C16 1.2(12) . . . . ?
Cd1 O15 C15 C13 -141(26) . . . . ?
O16 C16 C15 O15 2.2(15) . . . . ?
C13 C16 C15 O15 -178.8(9) . . . . ?
O16 C16 C15 C14 -178.7(9) . . . . ?
C13 C16 C15 C14 0.4(5) . . . . ?
O16 C16 C15 C13 -179.1(11) . . . . ?
O15 C15 C14 O14 -2.4(15) . . . . ?
C16 C15 C14 O14 178.4(9) . . . . ?
C13 C15 C14 O14 178.9(11) . . . . ?
O15 C15 C14 C13 178.8(9) . . . . ?
C16 C15 C14 C13 -0.4(5) . . . . ?
O14 C14 C13 O13 1.8(16) . . . . ?
C15 C14 C13 O13 -179.4(9) . . . . ?
O14 C14 C13 C16 -178.3(9) . . . . ?
C15 C14 C13 C16 0.4(6) . . . . ?
O14 C14 C13 C15 -178.8(12) . . . . ?
O16 C16 C13 O13 -1.5(14) . . . . ?
C15 C16 C13 O13 179.4(8) . . . . ?
O16 C16 C13 C14 178.6(9) . . . . ?
C15 C16 C13 C14 -0.4(6) . . . . ?
O16 C16 C13 C15 179.1(11) . . . . ?
O15 C15 C13 O13 136(24) . . . . ?
C14 C15 C13 O13 173(11) . . . . ?
C16 C15 C13 O13 -8(11) . . . . ?
O15 C15 C13 C14 -37(26) . . . . ?
C16 C15 C13 C14 179.4(8) . . . . ?
O15 C15 C13 C16 143(26) . . . . ?
C14 C15 C13 C16 -179.4(8) . . . . ?
C27 N2 C23 C24 -0.9(12) . . . . ?
C28 N2 C23 C24 179.0(8) . . . . ?
C25 C24 C23 N2 -0.2(13) . . . . ?
C23 N2 C27 C26 0.2(13) . . . . ?
C28 N2 C27 C26 -179.7(8) . . . . ?
N2 C27 C26 C25 1.6(14) . . . . ?
C27 C26 C25 C24 -2.6(12) . . . . ?
C27 C26 C25 C25 177.7(9) . . . 2_666 ?
C23 C24 C25 C26 2.0(12) . . . . ?
C23 C24 C25 C25 -178.3(8) . . . 2_666 ?
C18 C19 C20 C21 -0.9(18) . . . . ?
C19 C19 C20 C21 179.7(12) 2 . . . ?
C17 N1 C21 C20 0(2) . . . . ?
C22 N1 C21 C20 -179.0(12) . . . . ?
C19 C20 C21 N1 0(2) . . . . ?
C21 N1 C17 C18 0(2) . . . . ?
C22 N1 C17 C18 179.0(14) . . . . ?
N1 C17 C18 C19 0(2) . . . . ?
C20 C19 C18 C17 0.8(19) . . . . ?
C19 C19 C18 C17 -179.8(13) 2 . . . ?
O1 C1 C2 O2 1.4(18) . . . . ?
C4 C1 C2 O2 -178.2(10) . . . . ?
O1 C1 C2 C3 179.8(10) . . . . ?
C4 C1 C2 C3 0.2(6) . . . . ?
O2 C2 C3 O3 -0.3(16) . . . . ?
C1 C2 C3 O3 -178.9(10) . . . . ?
O2 C2 C3 C4 178.3(9) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
O1 C1 C4 O4 -0.4(16) . . . . ?
C2 C1 C4 O4 179.2(10) . . . . ?
O1 C1 C4 C3 -179.9(9) . . . . ?
C2 C1 C4 C3 -0.2(6) . . . . ?
O3 C3 C4 O4 -0.5(18) . . . . ?
C2 C3 C4 O4 -179.2(10) . . . . ?
O3 C3 C4 C1 178.9(10) . . . . ?
C2 C3 C4 C1 0.2(6) . . . . ?
O5 C5 C6 O6 0.9(19) . . . . ?
C8 C5 C6 O6 -179.7(11) . . . . ?
O5 C5 C6 C7 -179.6(11) . . . . ?
C8 C5 C6 C7 -0.2(6) . . . . ?
O6 C6 C7 O7 0.8(17) . . . . ?
C5 C6 C7 O7 -178.7(9) . . . . ?
O6 C6 C7 C8 179.7(11) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
O7 C7 C8 O8 -1.3(18) . . . . ?
C6 C7 C8 O8 179.9(10) . . . . ?
O7 C7 C8 C5 178.6(10) . . . . ?
C6 C7 C8 C5 -0.2(6) . . . . ?
O5 C5 C8 O8 -0.4(16) . . . . ?
C6 C5 C8 O8 -179.9(9) . . . . ?
O5 C5 C8 C7 179.7(10) . . . . ?
C6 C5 C8 C7 0.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.897
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.163
####################################################################### 
# 
# 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_platon
_database_code_depnum_ccdc_archive 'CCDC 803940'
_audit_update_record             
;
2010-12-07 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
#TrackingRef 'ccdc.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C5O8Pr
_chemical_formula_sum            C5O8Pr
_chemical_formula_weight         328.96

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'
Pr Pr -0.2180 2.8214 '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                   9.5960(19)
_cell_length_b                   9.923(2)
_cell_length_c                   10.004(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.60(3)
_cell_angle_gamma                90.00
_cell_volume                     836.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3260
_cell_measurement_theta_min      3.0974
_cell_measurement_theta_max      27.4932

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    5.843
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5719
_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
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            6120
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.49
_reflns_number_total             1885
_reflns_number_gt                1854
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  "SHELXL-97/2 (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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    Constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0153(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1885
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_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
Pr1 Pr 0.24180(2) 0.051988(18) 0.371740(18) 0.01147(18) Uani 1 1 d . . .
O8 O 0.1992(5) 0.0471(3) 0.5946(4) 0.0283(8) Uani 1 1 d . . .
O4 O 0.0429(3) 0.1732(3) 0.1421(3) 0.0225(6) Uani 1 1 d . . .
O7 O 0.4925(3) 0.0942(3) 0.5939(3) 0.0210(5) Uani 1 1 d . . .
O5 O 0.3857(3) 0.1699(3) 0.2603(3) 0.0238(6) Uani 1 1 d . . .
O2 O 0.1738(3) -0.0817(3) 0.1359(3) 0.0237(6) Uani 1 1 d . . .
O1 O 0.2529(4) -0.1856(3) 0.4511(3) 0.0230(6) Uani 1 1 d . . .
O9 O 0.0294(3) 0.0156(4) 0.6861(3) 0.0240(6) Uani 1 1 d . . .
O6 O 0.2106(4) 0.2882(3) 0.4329(4) 0.0380(8) Uani 1 1 d . . .
C1 C 0.3287(4) -0.2444(4) 0.5756(4) 0.0183(6) Uani 1 1 d . . .
C2 C 0.2913(5) -0.1521(4) 0.1564(4) 0.0177(7) Uani 1 1 d . . .
C3 C 0.5071(4) 0.2364(4) 0.2944(4) 0.0186(7) Uani 1 1 d . . .
C4 C 0.5507(4) 0.1597(3) 0.7183(4) 0.0171(7) Uani 1 1 d . . .
C5 C 0.0670(4) 0.0173(4) 0.5813(4) 0.0183(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
Pr1 O7 2.405(3) . ?
Pr1 O5 2.448(3) . ?
Pr1 O8 2.452(3) . ?
Pr1 O9 2.473(3) 3_556 ?
Pr1 O1 2.474(3) . ?
Pr1 O6 2.477(3) . ?
Pr1 O4 2.484(3) . ?
Pr1 O2 2.506(3) . ?
Pr1 O7 2.808(3) 3_656 ?
O8 C5 1.247(5) . ?
O7 C4 1.272(5) . ?
O7 Pr1 2.808(3) 3_656 ?
O5 C3 1.236(4) . ?
O2 C2 1.257(5) . ?
O1 C1 1.246(4) . ?
O9 C5 1.262(5) . ?
O9 Pr1 2.473(3) 3_556 ?
C1 C2 1.454(5) 4_556 ?
C1 C3 1.490(5) 3_656 ?
C2 C4 1.434(5) 3_656 ?
C2 C1 1.454(5) 4 ?
C3 C4 1.457(5) 4_565 ?
C3 C1 1.490(5) 3_656 ?
C4 C2 1.434(5) 3_656 ?
C4 C3 1.457(5) 4_566 ?
C5 C5 1.553(7) 3_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
O7 Pr1 O5 78.73(9) . . ?
O7 Pr1 O8 72.04(12) . . ?
O5 Pr1 O8 143.07(11) . . ?
O7 Pr1 O9 137.63(9) . 3_556 ?
O5 Pr1 O9 141.52(10) . 3_556 ?
O8 Pr1 O9 65.97(12) . 3_556 ?
O7 Pr1 O1 89.96(10) . . ?
O5 Pr1 O1 130.91(10) . . ?
O8 Pr1 O1 71.92(10) . . ?
O9 Pr1 O1 72.27(11) 3_556 . ?
O7 Pr1 O6 78.03(11) . . ?
O5 Pr1 O6 79.72(11) . . ?
O8 Pr1 O6 72.62(11) . . ?
O9 Pr1 O6 94.36(12) 3_556 . ?
O1 Pr1 O6 144.52(12) . . ?
O7 Pr1 O4 139.13(10) . . ?
O5 Pr1 O4 72.45(9) . . ?
O8 Pr1 O4 117.51(11) . . ?
O9 Pr1 O4 70.01(10) 3_556 . ?
O1 Pr1 O4 130.86(9) . . ?
O6 Pr1 O4 68.91(10) . . ?
O7 Pr1 O2 131.06(9) . . ?
O5 Pr1 O2 76.91(11) . . ?
O8 Pr1 O2 139.84(11) . . ?
O9 Pr1 O2 82.28(10) 3_556 . ?
O1 Pr1 O2 75.50(10) . . ?
O6 Pr1 O2 136.54(10) . . ?
O4 Pr1 O2 69.32(10) . . ?
O7 Pr1 O7 61.88(11) . 3_656 ?
O5 Pr1 O7 68.03(9) . 3_656 ?
O8 Pr1 O7 114.52(11) . 3_656 ?
O9 Pr1 O7 132.90(9) 3_556 3_656 ?
O1 Pr1 O7 64.61(10) . 3_656 ?
O6 Pr1 O7 131.99(11) . 3_656 ?
O4 Pr1 O7 127.89(9) . 3_656 ?
O2 Pr1 O7 69.75(9) . 3_656 ?
C5 O8 Pr1 120.8(3) . . ?
C4 O7 Pr1 140.3(2) . . ?
C4 O7 Pr1 101.3(2) . 3_656 ?
Pr1 O7 Pr1 118.12(11) . 3_656 ?
C3 O5 Pr1 142.4(2) . . ?
C2 O2 Pr1 109.4(2) . . ?
C1 O1 Pr1 133.0(3) . . ?
C5 O9 Pr1 119.8(2) . 3_556 ?
O1 C1 C2 134.8(4) . 4_556 ?
O1 C1 C3 135.7(3) . 3_656 ?
C2 C1 C3 89.5(3) 4_556 3_656 ?
O2 C2 C4 131.5(3) . 3_656 ?
O2 C2 C1 137.9(4) . 4 ?
C4 C2 C1 90.6(3) 3_656 4 ?
O5 C3 C4 134.6(3) . 4_565 ?
O5 C3 C1 137.1(3) . 3_656 ?
C4 C3 C1 88.3(3) 4_565 3_656 ?
O7 C4 C2 127.9(3) . 3_656 ?
O7 C4 C3 140.5(3) . 4_566 ?
C2 C4 C3 91.6(3) 3_656 4_566 ?
O8 C5 O9 126.5(4) . . ?
O8 C5 C5 117.0(4) . 3_556 ?
O9 C5 C5 116.4(4) . 3_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
O7 Pr1 O8 C5 -175.6(3) . . . . ?
O5 Pr1 O8 C5 145.0(3) . . . . ?
O9 Pr1 O8 C5 -1.4(3) 3_556 . . . ?
O1 Pr1 O8 C5 -79.5(3) . . . . ?
O6 Pr1 O8 C5 101.7(3) . . . . ?
O4 Pr1 O8 C5 47.7(3) . . . . ?
O2 Pr1 O8 C5 -42.2(4) . . . . ?
O7 Pr1 O8 C5 -129.4(3) 3_656 . . . ?
O5 Pr1 O7 C4 115.8(4) . . . . ?
O8 Pr1 O7 C4 -41.3(4) . . . . ?
O9 Pr1 O7 C4 -49.2(5) 3_556 . . . ?
O1 Pr1 O7 C4 -112.3(4) . . . . ?
O6 Pr1 O7 C4 34.1(4) . . . . ?
O4 Pr1 O7 C4 70.2(4) . . . . ?
O2 Pr1 O7 C4 177.1(4) . . . . ?
O7 Pr1 O7 C4 -173.2(5) 3_656 . . . ?
O5 Pr1 O7 Pr1 -70.97(12) . . . 3_656 ?
O8 Pr1 O7 Pr1 131.90(15) . . . 3_656 ?
O9 Pr1 O7 Pr1 124.02(15) 3_556 . . 3_656 ?
O1 Pr1 O7 Pr1 60.93(13) . . . 3_656 ?
O6 Pr1 O7 Pr1 -152.70(15) . . . 3_656 ?
O4 Pr1 O7 Pr1 -116.54(15) . . . 3_656 ?
O2 Pr1 O7 Pr1 -9.6(2) . . . 3_656 ?
O7 Pr1 O7 Pr1 0.0 3_656 . . 3_656 ?
O7 Pr1 O5 C3 -11.4(4) . . . . ?
O8 Pr1 O5 C3 26.5(5) . . . . ?
O9 Pr1 O5 C3 152.3(4) 3_556 . . . ?
O1 Pr1 O5 C3 -91.4(4) . . . . ?
O6 Pr1 O5 C3 68.3(4) . . . . ?
O4 Pr1 O5 C3 139.2(4) . . . . ?
O2 Pr1 O5 C3 -148.6(4) . . . . ?
O7 Pr1 O5 C3 -75.5(4) 3_656 . . . ?
O7 Pr1 O2 C2 12.6(3) . . . . ?
O5 Pr1 O2 C2 74.7(3) . . . . ?
O8 Pr1 O2 C2 -100.8(3) . . . . ?
O9 Pr1 O2 C2 -137.9(3) 3_556 . . . ?
O1 Pr1 O2 C2 -64.3(3) . . . . ?
O6 Pr1 O2 C2 133.9(3) . . . . ?
O4 Pr1 O2 C2 150.6(3) . . . . ?
O7 Pr1 O2 C2 3.6(2) 3_656 . . . ?
O7 Pr1 O1 C1 19.8(3) . . . . ?
O5 Pr1 O1 C1 94.8(4) . . . . ?
O8 Pr1 O1 C1 -51.3(3) . . . . ?
O9 Pr1 O1 C1 -121.1(4) 3_556 . . . ?
O6 Pr1 O1 C1 -49.2(4) . . . . ?
O4 Pr1 O1 C1 -162.4(3) . . . . ?
O2 Pr1 O1 C1 152.5(4) . . . . ?
O7 Pr1 O1 C1 78.4(3) 3_656 . . . ?
Pr1 O1 C1 C2 138.2(4) . . . 4_556 ?
Pr1 O1 C1 C3 -39.8(6) . . . 3_656 ?
Pr1 O2 C2 C4 -4.3(5) . . . 3_656 ?
Pr1 O2 C2 C1 174.2(4) . . . 4 ?
Pr1 O5 C3 C4 -152.6(3) . . . 4_565 ?
Pr1 O5 C3 C1 29.8(8) . . . 3_656 ?
Pr1 O7 C4 C2 170.8(3) . . . 3_656 ?
Pr1 O7 C4 C2 -3.1(4) 3_656 . . 3_656 ?
Pr1 O7 C4 C3 -11.4(8) . . . 4_566 ?
Pr1 O7 C4 C3 174.7(5) 3_656 . . 4_566 ?
Pr1 O8 C5 O9 -177.6(3) . . . . ?
Pr1 O8 C5 C5 0.5(6) . . . 3_556 ?
Pr1 O9 C5 O8 -178.9(3) 3_556 . . . ?
Pr1 O9 C5 C5 3.1(6) 3_556 . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.210


####################################################################### 
# 
# 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_pnn2
_database_code_depnum_ccdc_archive 'CCDC 1447563'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C9
_chemical_formula_sum            'C9 H4 Cd N O7'
_chemical_formula_weight         350.54

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_space_group_name_H-M   Pnnm
_symmetry_space_group_name_Hall  -P22n

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

_cell_length_a                   12.1360(16)
_cell_length_b                   8.2328(11)
_cell_length_c                   10.9375(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1092.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676.0
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  ?
_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            3714
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.08
_reflns_number_total             1034
_reflns_number_gt                862
_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 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)+(0.0100P)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_number_reflns         1028
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0640
_refine_ls_goodness_of_fit_ref   2.447
_refine_ls_restrained_S_all      2.447
_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 0.5000 0.5000 0.32544(3) 0.02312(15) Uani 1 2 d S . .
O1 O 0.5773(2) 0.2532(2) 0.3115(2) 0.0350(7) Uani 1 1 d . . .
O2 O 0.32772(18) 0.1092(3) 0.3020(2) 0.0343(7) Uani 1 1 d . . .
O3 O 0.3966(3) 0.4422(4) 0.5000 0.0323(9) Uani 1 2 d S . .
O4 O 0.64661(19) 0.5840(3) 0.2107(2) 0.0321(6) Uani 1 1 d . . .
N1 N 0.2861(3) 0.4591(5) 0.5000 0.0270(10) Uani 1 2 d S . .
C1 C 0.5331(3) 0.1145(4) 0.3117(3) 0.0233(8) Uani 1 1 d . . .
C2 C 0.4214(3) 0.0503(4) 0.3090(3) 0.0235(8) Uani 1 1 d . . .
C3 C 0.2239(4) 0.3257(6) 0.5000 0.0344(13) Uani 1 2 d S . .
H3 H 0.2567 0.2236 0.5000 0.041 Uiso 1 2 calc SR . .
C4 C 0.1114(4) 0.3395(6) 0.5000 0.0364(14) Uani 1 2 d S . .
H4 H 0.0683 0.2461 0.5000 0.044 Uiso 1 2 calc SR . .
C5 C 0.0604(4) 0.4912(5) 0.5000 0.0256(11) Uani 1 2 d S . .
C6 C 0.1297(4) 0.6253(6) 0.5000 0.0328(13) Uani 1 2 d S . .
H6 H 0.0995 0.7291 0.5000 0.039 Uiso 1 2 calc SR . .
C7 C 0.2419(4) 0.6070(6) 0.5000 0.0341(13) Uani 1 2 d S . .
H7 H 0.2873 0.6981 0.5000 0.041 Uiso 1 2 calc SR . .


_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 O1 2.243(2) . ?
Cd1 O1 2.243(2) 2_665 ?
Cd1 O4 2.285(2) 2_665 ?
Cd1 O4 2.285(2) . ?
Cd1 O3 2.3338(19) 5_666 ?
Cd1 O3 2.3338(19) . ?
O1 C1 1.262(4) . ?
O2 C2 1.238(4) . ?
O3 N1 1.348(5) . ?
O3 Cd1 2.3338(19) 5_666 ?
N1 C7 1.331(6) . ?
N1 C3 1.333(6) . ?
C1 C2 1.455(5) . ?
C1 C2 1.465(5) 2_655 ?
C2 C1 1.465(5) 2_655 ?
C3 C4 1.371(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(6) . ?
C5 C5 1.474(10) 5_566 ?
C6 C7 1.371(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 172.21(13) . 2_665 ?
O1 Cd1 O4 90.81(8) . 2_665 ?
O1 Cd1 O4 84.91(8) 2_665 2_665 ?
O1 Cd1 O4 84.91(8) . . ?
O1 Cd1 O4 90.81(8) 2_665 . ?
O4 Cd1 O4 113.35(13) 2_665 . ?
O1 Cd1 O3 90.89(11) . 5_666 ?
O1 Cd1 O3 95.48(11) 2_665 5_666 ?
O4 Cd1 O3 158.43(9) 2_665 5_666 ?
O4 Cd1 O3 88.22(9) . 5_666 ?
O1 Cd1 O3 95.48(11) . . ?
O1 Cd1 O3 90.89(11) 2_665 . ?
O4 Cd1 O3 88.22(9) 2_665 . ?
O4 Cd1 O3 158.43(9) . . ?
O3 Cd1 O3 70.21(13) 5_666 . ?
C1 O1 Cd1 129.9(2) . . ?
N1 O3 Cd1 120.92(10) . 5_666 ?
N1 O3 Cd1 120.92(10) . . ?
Cd1 O3 Cd1 109.79(13) 5_666 . ?
C7 N1 C3 121.7(4) . . ?
C7 N1 O3 119.7(4) . . ?
C3 N1 O3 118.6(4) . . ?
O1 C1 C2 136.5(3) . . ?
O1 C1 C2 132.6(3) . 2_655 ?
C2 C1 C2 90.9(3) . 2_655 ?
O2 C2 C1 135.6(3) . . ?
O2 C2 C1 135.3(3) . 2_655 ?
C1 C2 C1 89.1(3) . 2_655 ?
N1 C3 C4 119.7(5) . . ?
N1 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 116.4(5) . . ?
C6 C5 C5 121.7(5) . 5_566 ?
C4 C5 C5 121.9(5) . 5_566 ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N1 C7 C6 120.1(5) . . ?
N1 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?

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 Cd1 O1 C1 -93.4(3) 2_665 . . . ?
O4 Cd1 O1 C1 -36.9(3) 2_665 . . . ?
O4 Cd1 O1 C1 -150.2(3) . . . . ?
O3 Cd1 O1 C1 121.6(3) 5_666 . . . ?
O3 Cd1 O1 C1 51.4(3) . . . . ?
O1 Cd1 O3 N1 -122.6(3) . . . . ?
O1 Cd1 O3 N1 52.9(3) 2_665 . . . ?
O4 Cd1 O3 N1 -32.0(3) 2_665 . . . ?
O4 Cd1 O3 N1 147.4(3) . . . . ?
O3 Cd1 O3 N1 148.4(4) 5_666 . . . ?
O1 Cd1 O3 Cd1 88.98(14) . . . 5_666 ?
O1 Cd1 O3 Cd1 -95.50(14) 2_665 . . 5_666 ?
O4 Cd1 O3 Cd1 179.62(14) 2_665 . . 5_666 ?
O4 Cd1 O3 Cd1 -1.0(4) . . . 5_666 ?
O3 Cd1 O3 Cd1 0.0 5_666 . . 5_666 ?
Cd1 O3 N1 C7 72.5(2) 5_666 . . . ?
Cd1 O3 N1 C7 -72.5(2) . . . . ?
Cd1 O3 N1 C3 -107.5(2) 5_666 . . . ?
Cd1 O3 N1 C3 107.5(2) . . . . ?
Cd1 O1 C1 C2 6.9(6) . . . . ?
Cd1 O1 C1 C2 -176.5(3) . . . 2_655 ?
O1 C1 C2 O2 2.6(7) . . . . ?
C2 C1 C2 O2 -175.0(3) 2_655 . . . ?
O1 C1 C2 C1 179.8(3) . . . 2_655 ?
C2 C1 C2 C1 2.3(4) 2_655 . . 2_655 ?
C7 N1 C3 C4 0.0 . . . . ?
O3 N1 C3 C4 180.0 . . . . ?
N1 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C5 180.0 . . . 5_566 ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C5 C6 C7 180.0 5_566 . . . ?
C3 N1 C7 C6 0.0 . . . . ?
O3 N1 C7 C6 180.0 . . . . ?
C5 C6 C7 N1 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_pn-3n
_database_code_depnum_ccdc_archive 'CCDC 1449157'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H4 Mg O6'
_chemical_formula_sum            'C4 H4 Mg O6'
_chemical_formula_weight         172.38

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'
Mg Mg 0.0486 0.0363 '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'


_space_group_crystal_system      ' cubic'

_space_group_name_H-M_alt        'P n -3 n'
_space_group_name_Hall           '-P 4a 2bc 3'

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

_cell_length_a                   16.2912(19)
_cell_length_b                   16.2912(19)
_cell_length_c                   16.2912(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4323.7(15)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.43

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.956
_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33140
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.43
_reflns_number_total             832
_reflns_number_gt                617
_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 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)+(0.1355P)²+12.1256P] 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_number_reflns         837
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.2319
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_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
Mg1 Mg -0.00182(6) -0.2500 -0.00182(6) 0.0090(6) Uani 1 2 d S . .
O1 O 0.11753(15) -0.29707(14) 0.00407(18) 0.0206(8) Uani 1 1 d . . .
O2 O -0.01298(17) -0.29948(14) -0.11857(15) 0.0184(7) Uani 1 1 d . . .
O3 O 0.03822(16) -0.13738(17) -0.04040(16) 0.0192(7) Uani 1 1 d . . .
H3B H 0.0196 -0.1273 -0.0888 0.029 Uiso 1 1 d R . .
H3A H 0.0212 -0.0998 -0.0075 0.029 Uiso 1 1 d R . .
C1 C 0.1902(2) -0.2703(2) 0.0011(2) 0.0163(8) Uani 1 1 d . . .
C2 C -0.0173(2) -0.2718(2) -0.1909(2) 0.0138(8) 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
Mg1 O3 2.046(3) 21_545 ?
Mg1 O3 2.046(3) . ?
Mg1 O2 2.074(3) 21_545 ?
Mg1 O2 2.074(3) . ?
Mg1 O1 2.092(3) 21_545 ?
Mg1 O1 2.092(3) . ?
O1 C1 1.263(4) . ?
O2 C2 1.263(4) . ?
O3 H3B 0.8604 . ?
O3 H3A 0.8604 . ?
C1 C1 1.455(5) 28 ?
C1 C1 1.455(5) 26_655 ?
C2 C2 1.452(5) 12_545 ?
C2 C2 1.452(5) 14_554 ?

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
O3 Mg1 O3 179.06(16) 21_545 . ?
O3 Mg1 O2 95.43(10) 21_545 21_545 ?
O3 Mg1 O2 85.24(10) . 21_545 ?
O3 Mg1 O2 85.24(10) 21_545 . ?
O3 Mg1 O2 95.43(10) . . ?
O2 Mg1 O2 89.44(16) 21_545 . ?
O3 Mg1 O1 92.66(10) 21_545 21_545 ?
O3 Mg1 O1 86.69(10) . 21_545 ?
O2 Mg1 O1 88.91(11) 21_545 21_545 ?
O2 Mg1 O1 177.20(11) . 21_545 ?
O3 Mg1 O1 86.69(10) 21_545 . ?
O3 Mg1 O1 92.66(10) . . ?
O2 Mg1 O1 177.20(11) 21_545 . ?
O2 Mg1 O1 88.91(11) . . ?
O1 Mg1 O1 92.82(17) 21_545 . ?
C1 O1 Mg1 138.0(2) . . ?
C2 O2 Mg1 136.2(2) . . ?
Mg1 O3 H3B 109.9 . . ?
Mg1 O3 H3A 110.1 . . ?
H3B O3 H3A 108.7 . . ?
O1 C1 C1 133.6(4) . 28 ?
O1 C1 C1 136.4(4) . 26_655 ?
C1 C1 C1 89.966(15) 28 26_655 ?
O2 C2 C2 134.3(4) . 12_545 ?
O2 C2 C2 135.5(4) . 14_554 ?
C2 C2 C2 90.0 12_545 14_554 ?

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
O3 Mg1 O1 C1 -167.8(4) 21_545 . . . ?
O3 Mg1 O1 C1 11.6(4) . . . . ?
O2 Mg1 O1 C1 53(2) 21_545 . . . ?
O2 Mg1 O1 C1 107.0(4) . . . . ?
O1 Mg1 O1 C1 -75.2(4) 21_545 . . . ?
O3 Mg1 O2 C2 163.0(4) 21_545 . . . ?
O3 Mg1 O2 C2 -17.6(4) . . . . ?
O2 Mg1 O2 C2 67.5(3) 21_545 . . . ?
O1 Mg1 O2 C2 122(2) 21_545 . . . ?
O1 Mg1 O2 C2 -110.2(4) . . . . ?
Mg1 O1 C1 C1 -173.8(4) . . . 28 ?
Mg1 O1 C1 C1 6.7(9) . . . 26_655 ?
Mg1 O2 C2 C2 172.94(13) . . . 12_545 ?
Mg1 O2 C2 C2 -0.7(5) . . . 14_554 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.162
####################################################################### 
# 
# 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_p2(1)-n
_database_code_depnum_ccdc_archive 'CCDC 1449156'
_audit_update_record             
;
2016-08-26 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H10 Cd O12, C14 H18 N2, 2(C4 H O4)'
_chemical_formula_sum            'C30 H30 Cd N2 O20'
_chemical_formula_weight         850.97

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   6.3956(6)
_cell_length_b                   19.0514(18)
_cell_length_c                   27.414(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.310(2)
_cell_angle_gamma                90.00
_cell_volume                     3286.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Long
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.859
_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10808
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         24.99
_reflns_number_total             5793
_reflns_number_gt                5076
_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 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)+(0.0494P)²+4.7577P] 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_number_reflns         5683
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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 0.75630(4) -0.236227(15) -0.054376(9) 0.02753(11) Uani 1 1 d . . .
O9 O 0.8425(5) -0.39178(16) 0.03215(10) 0.0432(7) Uani 1 1 d . . .
O10 O 0.9823(5) -0.38532(16) 0.15151(10) 0.0443(8) Uani 1 1 d . . .
O11 O 0.9525(5) -0.21302(15) 0.14534(10) 0.0392(7) Uani 1 1 d . . .
H11 H 0.9826 -0.2276 0.1739 0.059 Uiso 1 1 d R . .
O12 O 0.8289(4) -0.22083(14) 0.02879(9) 0.0334(6) Uani 1 1 d . . .
O13 O 0.6035(5) -0.37791(15) -0.26564(10) 0.0409(7) Uani 1 1 d . . .
O14 O 0.7505(5) -0.39055(15) -0.14695(10) 0.0408(7) Uani 1 1 d . . .
O15 O 0.6911(4) -0.22027(14) -0.13783(9) 0.0330(6) Uani 1 1 d . . .
O16 O 0.5741(5) -0.20641(15) -0.25368(9) 0.0349(6) Uani 1 1 d . . .
H16 H 0.5433 -0.2195 -0.2826 0.052 Uiso 1 1 d R . .
O17 O 0.5607(4) -0.13327(14) -0.05617(9) 0.0312(6) Uani 1 1 d . . .
H17A H 0.4955 -0.1299 -0.0300 0.047 Uiso 1 1 d R . .
H17B H 0.4603 -0.1309 -0.0833 0.047 Uiso 1 1 d R . .
O18 O 1.0437(4) -0.16656(18) -0.05583(10) 0.0439(8) Uani 1 1 d . . .
H18A H 1.1099 -0.1792 -0.0796 0.066 Uiso 1 1 d R . .
H18B H 1.1328 -0.1696 -0.0278 0.066 Uiso 1 1 d R . .
O19 O 0.9386(4) -0.33898(16) -0.05585(10) 0.0373(7) Uani 1 1 d . . .
H19A H 0.8858 -0.3656 -0.0824 0.056 Uiso 1 1 d R . .
H19B H 0.9339 -0.3654 -0.0288 0.056 Uiso 1 1 d R . .
O20 O 0.4534(4) -0.30103(16) -0.05571(10) 0.0377(7) Uani 1 1 d . . .
H20A H 0.3522 -0.2879 -0.0802 0.057 Uiso 1 1 d R . .
H20B H 0.4046 -0.2959 -0.0278 0.057 Uiso 1 1 d R . .
C9 C 0.8743(6) -0.3445(2) 0.06322(13) 0.0296(8) Uani 1 1 d . . .
C10 C 0.9381(6) -0.3406(2) 0.11799(13) 0.0283(8) Uani 1 1 d . . .
C11 C 0.9253(6) -0.2662(2) 0.11452(14) 0.0266(8) Uani 1 1 d . . .
C12 C 0.8677(6) -0.2671(2) 0.06196(13) 0.0255(8) Uani 1 1 d . . .
C13 C 0.6299(6) -0.3354(2) -0.23072(13) 0.0269(8) Uani 1 1 d . . .
C14 C 0.6943(6) -0.3416(2) -0.17559(13) 0.0270(8) Uani 1 1 d . . .
C15 C 0.6717(6) -0.2645(2) -0.17189(13) 0.0246(8) Uani 1 1 d . . .
C16 C 0.6155(6) -0.2608(2) -0.22479(13) 0.0255(8) Uani 1 1 d . . .
N1 N 0.0692(5) -0.49194(19) -0.37895(13) 0.0400(8) Uani 1 1 d . . .
N2 N 0.4278(6) -0.49713(19) -0.12249(14) 0.0408(9) Uani 1 1 d . . .
C17 C 0.2850(9) -0.5406(3) -0.3095(2) 0.0644(16) Uani 1 1 d . . .
H17 H 0.3882 -0.5734 -0.2967 0.077 Uiso 1 1 calc R . .
C18 C 0.2149(9) -0.5379(3) -0.3592(2) 0.0623(15) Uani 1 1 d . . .
H18 H 0.2704 -0.5689 -0.3798 0.075 Uiso 1 1 calc R . .
C19 C -0.0134(9) -0.4490(3) -0.3497(2) 0.0649(16) Uani 1 1 d . . .
H19 H -0.1197 -0.4178 -0.3635 0.078 Uiso 1 1 calc R . .
C20 C 0.0551(9) -0.4496(3) -0.2994(2) 0.0634(16) Uani 1 1 d . . .
H20 H -0.0023 -0.4179 -0.2796 0.076 Uiso 1 1 calc R . .
C21 C 0.2069(6) -0.4962(2) -0.27791(16) 0.0348(9) Uani 1 1 d . . .
C22 C 0.2815(6) -0.4976(2) -0.22385(16) 0.0364(9) Uani 1 1 d . . .
C23 C 0.4404(8) -0.5418(3) -0.20195(19) 0.0558(14) Uani 1 1 d . . .
H23 H 0.5021 -0.5728 -0.2215 0.067 Uiso 1 1 calc R . .
C24 C 0.5089(9) -0.5409(3) -0.15178(19) 0.0602(15) Uani 1 1 d . . .
H24 H 0.6154 -0.5718 -0.1378 0.072 Uiso 1 1 calc R . .
C25 C 0.2752(9) -0.4543(3) -0.1422(2) 0.0608(14) Uani 1 1 d . . .
H25 H 0.2185 -0.4236 -0.1217 0.073 Uiso 1 1 calc R . .
C26 C 0.1971(9) -0.4535(3) -0.19187(19) 0.0626(15) Uani 1 1 d . . .
H26 H 0.0864 -0.4233 -0.2044 0.075 Uiso 1 1 calc R . .
C27 C 0.0014(9) -0.4879(3) -0.43394(18) 0.0552(13) Uani 1 1 d . . .
H27A H 0.0315 -0.5324 -0.4483 0.066 Uiso 1 1 calc R . .
H27B H 0.0853 -0.4522 -0.4467 0.066 Uiso 1 1 calc R . .
C28 C -0.2289(9) -0.4712(4) -0.4503(2) 0.0741(18) Uani 1 1 d . . .
H28A H -0.2652 -0.4751 -0.4857 0.111 Uiso 1 1 calc R . .
H28B H -0.2561 -0.4241 -0.4405 0.111 Uiso 1 1 calc R . .
H28C H -0.3132 -0.5035 -0.4351 0.111 Uiso 1 1 calc R . .
C29 C 0.5097(9) -0.4934(3) -0.06786(18) 0.0555(13) Uani 1 1 d . . .
H29A H 0.5073 -0.4448 -0.0574 0.067 Uiso 1 1 calc R . .
H29B H 0.4140 -0.5195 -0.0508 0.067 Uiso 1 1 calc R . .
C30 C 0.7264(9) -0.5211(3) -0.0522(2) 0.0668(16) Uani 1 1 d . . .
H30A H 0.7797 -0.5069 -0.0187 0.100 Uiso 1 1 calc R . .
H30B H 0.8172 -0.5029 -0.0736 0.100 Uiso 1 1 calc R . .
H30C H 0.7236 -0.5714 -0.0542 0.100 Uiso 1 1 calc R . .
O1 O 0.1844(5) -0.28847(18) -0.14425(11) 0.0476(8) Uani 1 1 d . . .
O2 O 0.0650(5) -0.27933(15) -0.26270(10) 0.0392(7) Uani 1 1 d . . .
O3 O 0.1161(5) -0.10757(16) -0.25577(10) 0.0432(7) Uani 1 1 d . . .
H3 H 0.0625 -0.1209 -0.2836 0.065 Uiso 1 1 d R . .
O4 O 0.2346(5) -0.12027(17) -0.13764(11) 0.0506(8) Uani 1 1 d . . .
C1 C 0.1661(6) -0.2403(2) -0.17417(14) 0.0316(9) Uani 1 1 d . . .
C2 C 0.1092(6) -0.2346(2) -0.22915(14) 0.0278(8) Uani 1 1 d . . .
C3 C 0.1336(6) -0.1604(2) -0.22518(13) 0.0295(8) Uani 1 1 d . . .
C4 C 0.1900(6) -0.1633(2) -0.17182(14) 0.0334(9) Uani 1 1 d . . .
O5 O 0.3437(5) -0.19653(16) -0.46351(10) 0.0414(7) Uani 1 1 d . . .
O6 O 0.4610(5) -0.21215(16) -0.34547(10) 0.0417(7) Uani 1 1 d . . .
O7 O 0.4762(5) -0.38402(15) -0.35882(10) 0.0408(7) Uani 1 1 d . . .
H7 H 0.4999 -0.3717 -0.3297 0.061 Uiso 1 1 d R . .
O8 O 0.3386(4) -0.36675(15) -0.47517(9) 0.0365(7) Uani 1 1 d . . .
C5 C 0.3735(6) -0.2468(2) -0.43535(14) 0.0288(8) Uani 1 1 d . . .
C6 C 0.4305(6) -0.2549(2) -0.38063(14) 0.0275(8) Uani 1 1 d . . .
C7 C 0.4354(6) -0.3292(2) -0.38702(13) 0.0275(8) Uani 1 1 d . . .
C8 C 0.3765(5) -0.3241(2) -0.43978(13) 0.0267(8) 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 O12 2.263(3) . ?
Cd1 O15 2.271(3) . ?
Cd1 O18 2.273(3) . ?
Cd1 O19 2.282(3) . ?
Cd1 O20 2.292(3) . ?
Cd1 O17 2.322(3) . ?
O9 C9 1.232(5) . ?
O10 C10 1.249(5) . ?
O11 C11 1.310(5) . ?
O11 H11 0.8203 . ?
O12 C12 1.259(5) . ?
O13 C13 1.242(5) . ?
O14 C14 1.231(5) . ?
O15 C15 1.247(4) . ?
O16 C16 1.302(5) . ?
O16 H16 0.8201 . ?
O17 H17A 0.8932 . ?
O17 H17B 0.8926 . ?
O18 H18A 0.8717 . ?
O18 H18B 0.8727 . ?
O19 H19A 0.9015 . ?
O19 H19B 0.8995 . ?
O20 H20A 0.8810 . ?
O20 H20B 0.8809 . ?
C9 C12 1.474(6) . ?
C9 C10 1.485(5) . ?
C9 C11 2.036(5) . ?
C10 C11 1.422(5) . ?
C11 C12 1.422(5) . ?
C13 C16 1.435(5) . ?
C13 C14 1.498(5) . ?
C14 C15 1.481(5) . ?
C15 C16 1.432(5) . ?
N1 C19 1.320(6) . ?
N1 C18 1.322(6) . ?
N1 C27 1.494(6) . ?
N2 C25 1.312(6) . ?
N2 C24 1.326(6) . ?
N2 C29 1.497(6) . ?
C17 C18 1.356(7) . ?
C17 C21 1.369(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.371(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.474(6) . ?
C22 C23 1.373(6) . ?
C22 C26 1.390(6) . ?
C23 C24 1.367(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.363(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.495(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.473(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O1 C1 1.222(5) . ?
O2 C2 1.248(5) . ?
O3 C3 1.302(5) . ?
O3 H3 0.8200 . ?
O4 C4 1.239(5) . ?
C1 C4 1.477(6) . ?
C1 C2 1.490(5) . ?
C2 C3 1.425(6) . ?
C3 C4 1.444(5) . ?
O5 C5 1.223(5) . ?
O6 C6 1.250(5) . ?
O7 C7 1.297(5) . ?
O7 H7 0.8196 . ?
O8 C8 1.255(4) . ?
C5 C8 1.480(5) . ?
C5 C6 1.487(5) . ?
C6 C7 1.428(5) . ?
C7 C8 1.431(5) . ?

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
O12 Cd1 O15 164.81(10) . . ?
O12 Cd1 O18 85.49(10) . . ?
O15 Cd1 O18 84.69(10) . . ?
O12 Cd1 O19 96.64(10) . . ?
O15 Cd1 O19 95.70(10) . . ?
O18 Cd1 O19 94.78(11) . . ?
O12 Cd1 O20 96.10(10) . . ?
O15 Cd1 O20 93.08(10) . . ?
O18 Cd1 O20 176.34(11) . . ?
O19 Cd1 O20 88.32(10) . . ?
O12 Cd1 O17 85.67(9) . . ?
O15 Cd1 O17 82.21(9) . . ?
O18 Cd1 O17 86.59(11) . . ?
O19 Cd1 O17 177.39(9) . . ?
O20 Cd1 O17 90.24(10) . . ?
C11 O11 H11 109.5 . . ?
C12 O12 Cd1 128.0(2) . . ?
C15 O15 Cd1 129.8(2) . . ?
C16 O16 H16 109.5 . . ?
Cd1 O17 H17A 111.8 . . ?
Cd1 O17 H17B 111.4 . . ?
H17A O17 H17B 107.1 . . ?
Cd1 O18 H18A 110.8 . . ?
Cd1 O18 H18B 110.4 . . ?
H18A O18 H18B 108.2 . . ?
Cd1 O19 H19A 112.3 . . ?
Cd1 O19 H19B 111.9 . . ?
H19A O19 H19B 106.6 . . ?
Cd1 O20 H20A 111.3 . . ?
Cd1 O20 H20B 110.9 . . ?
H20A O20 H20B 107.7 . . ?
O9 C9 C12 135.6(4) . . ?
O9 C9 C10 135.8(4) . . ?
C12 C9 C10 88.6(3) . . ?
O9 C9 C11 179.7(4) . . ?
C12 C9 C11 44.3(2) . . ?
C10 C9 C11 44.3(2) . . ?
O10 C10 C11 137.1(4) . . ?
O10 C10 C9 134.0(4) . . ?
C11 C10 C9 88.9(3) . . ?
O11 C11 C12 130.1(4) . . ?
O11 C11 C10 136.7(4) . . ?
C12 C11 C10 93.2(3) . . ?
O11 C11 C9 176.4(3) . . ?
C12 C11 C9 46.4(2) . . ?
C10 C11 C9 46.8(2) . . ?
O12 C12 C11 134.8(4) . . ?
O12 C12 C9 135.9(3) . . ?
C11 C12 C9 89.3(3) . . ?
O13 C13 C16 136.9(3) . . ?
O13 C13 C14 134.5(4) . . ?
C16 C13 C14 88.6(3) . . ?
O14 C14 C15 136.8(3) . . ?
O14 C14 C13 134.4(4) . . ?
C15 C14 C13 88.8(3) . . ?
O15 C15 C16 134.3(4) . . ?
O15 C15 C14 136.3(3) . . ?
C16 C15 C14 89.4(3) . . ?
O16 C16 C15 129.9(4) . . ?
O16 C16 C13 136.8(3) . . ?
C15 C16 C13 93.3(3) . . ?
C19 N1 C18 119.4(4) . . ?
C19 N1 C27 120.3(4) . . ?
C18 N1 C27 120.2(4) . . ?
C25 N2 C24 118.9(4) . . ?
C25 N2 C29 119.0(4) . . ?
C24 N2 C29 122.0(4) . . ?
C18 C17 C21 121.3(5) . . ?
C18 C17 H17 119.3 . . ?
C21 C17 H17 119.3 . . ?
N1 C18 C17 121.3(5) . . ?
N1 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
N1 C19 C20 121.0(5) . . ?
N1 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C17 C21 C20 116.1(4) . . ?
C17 C21 C22 122.5(4) . . ?
C20 C21 C22 121.4(4) . . ?
C23 C22 C26 115.8(4) . . ?
C23 C22 C21 122.1(4) . . ?
C26 C22 C21 122.1(4) . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
N2 C24 C23 121.9(4) . . ?
N2 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N2 C25 C26 122.1(5) . . ?
N2 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C22 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C22 C26 H26 119.7 . . ?
N1 C27 C28 113.9(4) . . ?
N1 C27 H27A 108.8 . . ?
C28 C27 H27A 108.8 . . ?
N1 C27 H27B 108.8 . . ?
C28 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 114.7(4) . . ?
C30 C29 H29A 108.6 . . ?
N2 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
N2 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C3 O3 H3 109.5 . . ?
O1 C1 C4 136.1(4) . . ?
O1 C1 C2 135.3(4) . . ?
C4 C1 C2 88.6(3) . . ?
O2 C2 C3 137.8(4) . . ?
O2 C2 C1 132.7(4) . . ?
C3 C2 C1 89.5(3) . . ?
O3 C3 C2 136.3(3) . . ?
O3 C3 C4 131.2(4) . . ?
C2 C3 C4 92.5(3) . . ?
O4 C4 C3 136.3(4) . . ?
O4 C4 C1 134.3(4) . . ?
C3 C4 C1 89.3(3) . . ?
C7 O7 H7 109.5 . . ?
O5 C5 C8 136.9(4) . . ?
O5 C5 C6 134.5(4) . . ?
C8 C5 C6 88.5(3) . . ?
O6 C6 C7 137.4(4) . . ?
O6 C6 C5 133.3(4) . . ?
C7 C6 C5 89.2(3) . . ?
O7 C7 C6 137.0(3) . . ?
O7 C7 C8 130.2(4) . . ?
C6 C7 C8 92.8(3) . . ?
O8 C8 C7 135.8(4) . . ?
O8 C8 C5 134.8(3) . . ?
C7 C8 C5 89.4(3) . . ?

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
O15 Cd1 O12 C12 -171.7(3) . . . . ?
O18 Cd1 O12 C12 -121.9(3) . . . . ?
O19 Cd1 O12 C12 -27.6(3) . . . . ?
O20 Cd1 O12 C12 61.5(3) . . . . ?
O17 Cd1 O12 C12 151.2(3) . . . . ?
O12 Cd1 O15 C15 172.5(3) . . . . ?
O18 Cd1 O15 C15 122.6(3) . . . . ?
O19 Cd1 O15 C15 28.3(3) . . . . ?
O20 Cd1 O15 C15 -60.3(3) . . . . ?
O17 Cd1 O15 C15 -150.1(3) . . . . ?
O9 C9 C10 O10 0.3(8) . . . . ?
C12 C9 C10 O10 -179.1(5) . . . . ?
C11 C9 C10 O10 179.9(6) . . . . ?
O9 C9 C10 C11 -179.6(5) . . . . ?
C12 C9 C10 C11 1.0(3) . . . . ?
O10 C10 C11 O11 -1.0(8) . . . . ?
C9 C10 C11 O11 178.9(5) . . . . ?
O10 C10 C11 C12 179.1(5) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
O10 C10 C11 C9 -179.9(6) . . . . ?
O9 C9 C11 O11 -59(63) . . . . ?
C12 C9 C11 O11 13(5) . . . . ?
C10 C9 C11 O11 -168(5) . . . . ?
O9 C9 C11 C12 -72(61) . . . . ?
C10 C9 C11 C12 178.6(4) . . . . ?
O9 C9 C11 C10 109(61) . . . . ?
C12 C9 C11 C10 -178.6(4) . . . . ?
Cd1 O12 C12 C11 176.4(3) . . . . ?
Cd1 O12 C12 C9 -3.2(6) . . . . ?
O11 C11 C12 O12 1.4(7) . . . . ?
C10 C11 C12 O12 -178.7(4) . . . . ?
C9 C11 C12 O12 -179.7(6) . . . . ?
O11 C11 C12 C9 -178.9(4) . . . . ?
C10 C11 C12 C9 1.0(3) . . . . ?
O9 C9 C12 O12 -0.7(8) . . . . ?
C10 C9 C12 O12 178.7(4) . . . . ?
C11 C9 C12 O12 179.7(6) . . . . ?
O9 C9 C12 C11 179.6(5) . . . . ?
C10 C9 C12 C11 -1.0(3) . . . . ?
O13 C13 C14 O14 3.5(8) . . . . ?
C16 C13 C14 O14 -176.0(4) . . . . ?
O13 C13 C14 C15 -179.3(4) . . . . ?
C16 C13 C14 C15 1.2(3) . . . . ?
Cd1 O15 C15 C16 174.3(3) . . . . ?
Cd1 O15 C15 C14 -5.2(6) . . . . ?
O14 C14 C15 O15 -4.5(8) . . . . ?
C13 C14 C15 O15 178.4(4) . . . . ?
O14 C14 C15 C16 175.9(5) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
O15 C15 C16 O16 3.0(7) . . . . ?
C14 C15 C16 O16 -177.3(4) . . . . ?
O15 C15 C16 C13 -178.4(4) . . . . ?
C14 C15 C16 C13 1.3(3) . . . . ?
O13 C13 C16 O16 -2.3(8) . . . . ?
C14 C13 C16 O16 177.2(4) . . . . ?
O13 C13 C16 C15 179.3(5) . . . . ?
C14 C13 C16 C15 -1.3(3) . . . . ?
C19 N1 C18 C17 -1.6(9) . . . . ?
C27 N1 C18 C17 177.4(5) . . . . ?
C21 C17 C18 N1 0.3(10) . . . . ?
C18 N1 C19 C20 2.4(9) . . . . ?
C27 N1 C19 C20 -176.6(5) . . . . ?
N1 C19 C20 C21 -1.9(10) . . . . ?
C18 C17 C21 C20 0.1(9) . . . . ?
C18 C17 C21 C22 -179.4(5) . . . . ?
C19 C20 C21 C17 0.6(8) . . . . ?
C19 C20 C21 C22 -179.8(5) . . . . ?
C17 C21 C22 C23 2.6(7) . . . . ?
C20 C21 C22 C23 -177.0(5) . . . . ?
C17 C21 C22 C26 -178.2(5) . . . . ?
C20 C21 C22 C26 2.3(7) . . . . ?
C26 C22 C23 C24 -0.5(8) . . . . ?
C21 C22 C23 C24 178.7(5) . . . . ?
C25 N2 C24 C23 1.1(8) . . . . ?
C29 N2 C24 C23 -176.9(5) . . . . ?
C22 C23 C24 N2 -0.9(9) . . . . ?
C24 N2 C25 C26 0.1(9) . . . . ?
C29 N2 C25 C26 178.2(5) . . . . ?
N2 C25 C26 C22 -1.6(10) . . . . ?
C23 C22 C26 C25 1.7(8) . . . . ?
C21 C22 C26 C25 -177.6(5) . . . . ?
C19 N1 C27 C28 -36.4(7) . . . . ?
C18 N1 C27 C28 144.6(6) . . . . ?
C25 N2 C29 C30 -157.0(5) . . . . ?
C24 N2 C29 C30 20.9(7) . . . . ?
O1 C1 C2 O2 -1.6(8) . . . . ?
C4 C1 C2 O2 178.4(4) . . . . ?
O1 C1 C2 C3 179.8(5) . . . . ?
C4 C1 C2 C3 -0.1(3) . . . . ?
O2 C2 C3 O3 1.3(9) . . . . ?
C1 C2 C3 O3 179.7(5) . . . . ?
O2 C2 C3 C4 -178.3(5) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
O3 C3 C4 O4 1.9(8) . . . . ?
C2 C3 C4 O4 -178.5(5) . . . . ?
O3 C3 C4 C1 -179.7(4) . . . . ?
C2 C3 C4 C1 -0.1(3) . . . . ?
O1 C1 C4 O4 -1.4(8) . . . . ?
C2 C1 C4 O4 178.5(5) . . . . ?
O1 C1 C4 C3 -179.8(5) . . . . ?
C2 C1 C4 C3 0.1(3) . . . . ?
O5 C5 C6 O6 2.3(8) . . . . ?
C8 C5 C6 O6 -179.4(4) . . . . ?
O5 C5 C6 C7 -177.2(5) . . . . ?
C8 C5 C6 C7 1.1(3) . . . . ?
O6 C6 C7 O7 -1.0(9) . . . . ?
C5 C6 C7 O7 178.5(5) . . . . ?
O6 C6 C7 C8 179.4(5) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
O7 C7 C8 O8 2.7(7) . . . . ?
C6 C7 C8 O8 -177.6(4) . . . . ?
O7 C7 C8 C5 -178.5(4) . . . . ?
C6 C7 C8 C5 1.1(3) . . . . ?
O5 C5 C8 O8 -4.1(8) . . . . ?
C6 C5 C8 O8 177.7(4) . . . . ?
O5 C5 C8 C7 177.2(5) . . . . ?
C6 C5 C8 C7 -1.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.147
####################################################################### 
# 
# 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_platon_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 802888'
_audit_update_record             
;
2010-12-01 deposited with the CCDC.
2017-11-15 downloaded from the CCDC.
;
#TrackingRef 'CCDC.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C12Eu2O20
_chemical_formula_sum            C12Eu2O20
_chemical_formula_weight         768.06

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'
Eu Eu -0.1578 3.6682 '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   Pc

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

_cell_length_a                   11.956(2)
_cell_length_b                   8.2251(16)
_cell_length_c                   10.120(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.08(3)
_cell_angle_gamma                90.00
_cell_volume                     989.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3571
_cell_measurement_theta_min      3.0116
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    6.384
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6447
_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
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean None
_diffrn_standards_number         None
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_decay_%        'not measured'
_diffrn_reflns_number            7058
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         27.47
_reflns_number_total             3364
_reflns_number_gt                3321
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  "SHELXL-97/2 (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)+(0.0435P)²+2.1925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    -
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0110(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(3)
_refine_ls_number_reflns         3364
_refine_ls_number_parameters     290
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004

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
Eu1 Eu 0.58526(2) 0.25554(3) 0.10464(2) 0.01550(16) Uani 1 1 d . . .
O4 O 0.5340(6) 0.4870(6) -0.0307(7) 0.0228(12) Uani 1 1 d . . .
O7 O 0.5866(9) 0.1694(8) 0.3365(8) 0.058(2) Uani 1 1 d . . .
O5 O 0.6400(5) 0.4865(6) 0.2505(6) 0.0221(12) Uani 1 1 d . . .
O6 O 0.4063(5) 0.3568(6) 0.1680(7) 0.0286(13) Uani 1 1 d . . .
O2 O 0.5931(5) 0.1628(6) -0.1225(6) 0.0230(12) Uani 1 1 d . . .
O1 O 0.6932(5) 0.0090(6) 0.1273(7) 0.0278(12) Uani 1 1 d . . .
O9 O 0.7712(5) 0.6636(7) 0.0264(7) 0.0307(14) Uani 1 1 d . . .
O3 O 0.7662(5) 0.3370(7) 0.0526(8) 0.0278(13) Uani 1 1 d . . .
Eu2 Eu 0.09350(2) 0.24879(3) 0.33970(3) 0.01410(16) Uani 1 1 d . . .
O18 O 0.2668(5) 0.1467(6) 0.2723(8) 0.0317(14) Uani 1 1 d . . .
O16 O 0.1536(6) 0.0203(7) 0.4777(6) 0.0264(12) Uani 1 1 d . . .
O17 O 0.0445(5) 0.0114(5) 0.1983(6) 0.0197(11) Uani 1 1 d . . .
O19 O 0.0831(7) 0.3250(6) 0.1069(8) 0.0345(12) Uani 1 1 d . . .
O13 O -0.0235(5) 0.4888(6) 0.3177(7) 0.0251(11) Uani 1 1 d . . .
O12 O 0.2226(5) 0.4637(7) 0.3665(6) 0.0287(12) Uani 1 1 d . . .
O15 O -0.0859(5) 0.1599(7) 0.3949(7) 0.0319(14) Uani 1 1 d . . .
O11 O 0.2881(5) 0.8339(7) 0.3308(6) 0.0314(13) Uani 1 1 d . . .
O10 O 0.4363(5) 0.7333(5) 0.0902(7) 0.0259(13) Uani 1 1 d . . .
O14 O 0.0865(5) 0.3437(6) 0.5689(6) 0.0227(11) Uani 1 1 d . . .
O8 O 0.4407(5) 0.0529(6) 0.0597(7) 0.0303(12) Uani 1 1 d . . .
O20 O -0.0898(5) 0.8373(6) 0.4223(7) 0.0267(12) Uani 1 1 d . . .
C1 C 0.6890(6) -0.1314(9) 0.1703(9) 0.0221(13) Uani 1 1 d . . .
C2 C 0.6430(6) 0.2123(10) -0.2206(9) 0.0186(12) Uani 1 1 d . . .
C3 C 0.6658(6) 0.6309(9) 0.2267(8) 0.0172(12) Uani 1 1 d . . .
C4 C 0.7228(7) 0.7105(10) 0.1226(10) 0.0187(13) Uani 1 1 d . . .
C5 C 0.3848(6) 0.6582(8) 0.1728(8) 0.0219(15) Uani 1 1 d . . .
C6 C 0.3128(5) 0.7078(8) 0.2764(8) 0.0200(13) Uani 1 1 d . . .
C7 C 0.2879(5) 0.5357(7) 0.2961(7) 0.0189(12) Uani 1 1 d . . .
C8 C 0.3656(5) 0.4922(7) 0.2026(7) 0.0193(12) Uani 1 1 d . . .
C9 C -0.0404(7) 0.7876(10) 0.3267(9) 0.0169(6) Uani 1 1 d . . .
C10 C -0.0108(6) 0.6299(8) 0.2772(8) 0.0169(6) Uani 1 1 d . . .
C11 C 0.0411(6) 0.7069(10) 0.1671(8) 0.0169(6) Uani 1 1 d . . .
C12 C 0.0188(6) -0.1334(8) 0.2240(8) 0.0169(6) 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
Eu1 O3 2.376(6) . ?
Eu1 O4 2.387(6) . ?
Eu1 O1 2.402(5) . ?
Eu1 O8 2.410(5) . ?
Eu1 O2 2.433(6) . ?
Eu1 O6 2.444(6) . ?
Eu1 O7 2.450(8) . ?
Eu1 O5 2.452(6) . ?
O5 C3 1.256(9) . ?
O6 C8 1.279(8) . ?
O2 C2 1.278(10) . ?
O1 C1 1.236(9) . ?
O9 C4 1.246(10) . ?
Eu2 O12 2.344(6) . ?
Eu2 O15 2.388(6) . ?
Eu2 O18 2.401(6) . ?
Eu2 O16 2.405(6) . ?
Eu2 O13 2.416(5) . ?
Eu2 O19 2.429(8) . ?
Eu2 O17 2.455(5) . ?
Eu2 O14 2.457(6) . ?
O17 C12 1.263(8) . ?
O13 C10 1.245(8) . ?
O12 C7 1.259(7) . ?
O11 C6 1.225(9) . ?
O10 C5 1.253(9) . ?
O14 C11 1.253(9) 2_565 ?
O20 C9 1.254(10) . ?
C1 C2 1.447(11) 2 ?
C1 C4 1.459(11) 1_545 ?
C2 C3 1.433(10) 2_564 ?
C2 C1 1.447(11) 2_554 ?
C2 C4 2.037(13) 2_564 ?
C3 C2 1.433(10) 2_565 ?
C3 C4 1.468(10) . ?
C4 C1 1.459(11) 1_565 ?
C4 C2 2.037(13) 2_565 ?
C5 C8 1.422(9) . ?
C5 C6 1.483(10) . ?
C6 C7 1.464(8) . ?
C7 C8 1.440(8) . ?
C9 C10 1.448(10) . ?
C9 C12 1.470(10) 1_565 ?
C10 C11 1.474(10) . ?
C11 O14 1.253(9) 2_564 ?
C11 C12 1.470(10) 1_565 ?
C12 C9 1.470(10) 1_545 ?
C12 C11 1.470(10) 1_545 ?

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
O3 Eu1 O4 80.4(2) . . ?
O3 Eu1 O1 76.5(2) . . ?
O4 Eu1 O1 146.2(3) . . ?
O3 Eu1 O8 143.6(2) . . ?
O4 Eu1 O8 107.9(2) . . ?
O1 Eu1 O8 78.54(18) . . ?
O3 Eu1 O2 75.6(2) . . ?
O4 Eu1 O2 75.0(2) . . ?
O1 Eu1 O2 75.6(2) . . ?
O8 Eu1 O2 72.8(2) . . ?
O3 Eu1 O6 143.61(15) . . ?
O4 Eu1 O6 72.5(2) . . ?
O1 Eu1 O6 137.7(2) . . ?
O8 Eu1 O6 69.8(2) . . ?
O2 Eu1 O6 118.5(3) . . ?
O3 Eu1 O7 112.3(3) . . ?
O4 Eu1 O7 139.1(2) . . ?
O1 Eu1 O7 73.5(2) . . ?
O8 Eu1 O7 85.0(3) . . ?
O2 Eu1 O7 144.81(16) . . ?
O6 Eu1 O7 76.4(3) . . ?
O3 Eu1 O5 74.0(2) . . ?
O4 Eu1 O5 76.30(15) . . ?
O1 Eu1 O5 119.4(2) . . ?
O8 Eu1 O5 142.2(2) . . ?
O2 Eu1 O5 141.0(2) . . ?
O6 Eu1 O5 76.3(2) . . ?
O7 Eu1 O5 70.9(2) . . ?
C3 O5 Eu1 132.2(5) . . ?
C8 O6 Eu1 137.5(4) . . ?
C2 O2 Eu1 134.6(5) . . ?
C1 O1 Eu1 141.3(5) . . ?
O12 Eu2 O15 143.2(2) . . ?
O12 Eu2 O18 73.68(19) . . ?
O15 Eu2 O18 141.56(17) . . ?
O12 Eu2 O16 111.7(2) . . ?
O15 Eu2 O16 81.1(2) . . ?
O18 Eu2 O16 71.2(2) . . ?
O12 Eu2 O13 76.25(17) . . ?
O15 Eu2 O13 75.3(2) . . ?
O18 Eu2 O13 140.2(2) . . ?
O16 Eu2 O13 145.7(3) . . ?
O12 Eu2 O19 83.3(2) . . ?
O15 Eu2 O19 110.5(3) . . ?
O18 Eu2 O19 76.8(3) . . ?
O16 Eu2 O19 138.3(2) . . ?
O13 Eu2 O19 74.3(2) . . ?
O12 Eu2 O17 141.4(2) . . ?
O15 Eu2 O17 74.2(2) . . ?
O18 Eu2 O17 73.51(19) . . ?
O16 Eu2 O17 75.82(17) . . ?
O13 Eu2 O17 119.7(2) . . ?
O19 Eu2 O17 69.8(2) . . ?
O12 Eu2 O14 74.9(2) . . ?
O15 Eu2 O14 75.8(2) . . ?
O18 Eu2 O14 119.7(3) . . ?
O16 Eu2 O14 74.8(2) . . ?
O13 Eu2 O14 75.54(19) . . ?
O19 Eu2 O14 146.15(16) . . ?
O17 Eu2 O14 140.62(19) . . ?
C12 O17 Eu2 132.7(5) . . ?
C10 O13 Eu2 134.6(5) . . ?
C7 O12 Eu2 136.8(5) . . ?
C11 O14 Eu2 134.8(5) 2_565 . ?
O1 C1 C2 137.0(8) . 2 ?
O1 C1 C4 133.8(8) . 1_545 ?
C2 C1 C4 89.0(6) 2 1_545 ?
O2 C2 C3 134.3(8) . 2_564 ?
O2 C2 C1 133.8(7) . 2_554 ?
C3 C2 C1 91.6(6) 2_564 2_554 ?
O2 C2 C4 179.6(7) . 2_564 ?
C3 C2 C4 46.1(4) 2_564 2_564 ?
C1 C2 C4 45.7(5) 2_554 2_564 ?
O5 C3 C2 136.0(7) . 2_565 ?
O5 C3 C4 134.5(7) . . ?
C2 C3 C4 89.2(6) 2_565 . ?
O9 C4 C1 134.6(8) . 1_565 ?
O9 C4 C3 135.4(8) . . ?
C1 C4 C3 89.7(7) 1_565 . ?
O9 C4 C2 179.7(8) . 2_565 ?
C1 C4 C2 45.2(5) 1_565 2_565 ?
C3 C4 C2 44.7(4) . 2_565 ?
O10 C5 C8 135.8(7) . . ?
O10 C5 C6 134.4(6) . . ?
C8 C5 C6 89.7(5) . . ?
O11 C6 C7 134.1(7) . . ?
O11 C6 C5 137.4(7) . . ?
C7 C6 C5 88.4(5) . . ?
O12 C7 C8 137.5(6) . . ?
O12 C7 C6 132.7(6) . . ?
C8 C7 C6 89.8(5) . . ?
O6 C8 C5 134.8(6) . . ?
O6 C8 C7 133.3(6) . . ?
C5 C8 C7 91.7(5) . . ?
O20 C9 C10 135.3(8) . . ?
O20 C9 C12 134.7(8) . 1_565 ?
C10 C9 C12 89.9(6) . 1_565 ?
O13 C10 C9 132.7(8) . . ?
O13 C10 C11 136.5(7) . . ?
C9 C10 C11 90.8(6) . . ?
O14 C11 C12 135.9(7) 2_564 1_565 ?
O14 C11 C10 135.2(7) 2_564 . ?
C12 C11 C10 88.9(6) 1_565 . ?
O17 C12 C9 135.1(7) . 1_545 ?
O17 C12 C11 134.7(7) . 1_545 ?
C9 C12 C11 90.1(6) 1_545 1_545 ?

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
O3 Eu1 O5 C3 58.6(6) . . . . ?
O4 Eu1 O5 C3 -25.2(6) . . . . ?
O1 Eu1 O5 C3 122.4(6) . . . . ?
O8 Eu1 O5 C3 -126.9(6) . . . . ?
O2 Eu1 O5 C3 18.5(8) . . . . ?
O6 Eu1 O5 C3 -100.2(6) . . . . ?
O7 Eu1 O5 C3 179.7(7) . . . . ?
O3 Eu1 O6 C8 -8.0(11) . . . . ?
O4 Eu1 O6 C8 -51.8(8) . . . . ?
O1 Eu1 O6 C8 146.7(6) . . . . ?
O8 Eu1 O6 C8 -169.2(8) . . . . ?
O2 Eu1 O6 C8 -113.2(7) . . . . ?
O7 Eu1 O6 C8 101.2(8) . . . . ?
O5 Eu1 O6 C8 27.9(7) . . . . ?
O3 Eu1 O2 C2 -29.8(7) . . . . ?
O4 Eu1 O2 C2 53.8(7) . . . . ?
O1 Eu1 O2 C2 -109.3(7) . . . . ?
O8 Eu1 O2 C2 168.5(7) . . . . ?
O6 Eu1 O2 C2 113.9(7) . . . . ?
O7 Eu1 O2 C2 -138.3(7) . . . . ?
O5 Eu1 O2 C2 9.9(9) . . . . ?
O3 Eu1 O1 C1 168.2(9) . . . . ?
O4 Eu1 O1 C1 -143.7(8) . . . . ?
O8 Eu1 O1 C1 -38.5(9) . . . . ?
O2 Eu1 O1 C1 -113.4(9) . . . . ?
O6 Eu1 O1 C1 3.3(11) . . . . ?
O7 Eu1 O1 C1 49.6(9) . . . . ?
O5 Eu1 O1 C1 105.7(9) . . . . ?
O12 Eu2 O17 C12 135.8(6) . . . . ?
O15 Eu2 O17 C12 -56.0(6) . . . . ?
O18 Eu2 O17 C12 102.9(6) . . . . ?
O16 Eu2 O17 C12 28.6(6) . . . . ?
O13 Eu2 O17 C12 -118.2(6) . . . . ?
O19 Eu2 O17 C12 -175.4(6) . . . . ?
O14 Eu2 O17 C12 -14.2(8) . . . . ?
O12 Eu2 O13 C10 29.9(7) . . . . ?
O15 Eu2 O13 C10 -173.7(7) . . . . ?
O18 Eu2 O13 C10 -11.9(9) . . . . ?
O16 Eu2 O13 C10 138.3(7) . . . . ?
O19 Eu2 O13 C10 -56.9(7) . . . . ?
O17 Eu2 O13 C10 -112.0(7) . . . . ?
O14 Eu2 O13 C10 107.5(7) . . . . ?
O15 Eu2 O12 C7 -141.0(6) . . . . ?
O18 Eu2 O12 C7 52.8(7) . . . . ?
O16 Eu2 O12 C7 114.3(7) . . . . ?
O13 Eu2 O12 C7 -100.8(7) . . . . ?
O19 Eu2 O12 C7 -25.4(7) . . . . ?
O17 Eu2 O12 C7 20.0(9) . . . . ?
O14 Eu2 O12 C7 -179.3(7) . . . . ?
O12 Eu2 O14 C11 -171.6(7) . . . 2_565 ?
O15 Eu2 O14 C11 31.0(6) . . . 2_565 ?
O18 Eu2 O14 C11 -110.9(7) . . . 2_565 ?
O16 Eu2 O14 C11 -53.5(7) . . . 2_565 ?
O13 Eu2 O14 C11 109.1(7) . . . 2_565 ?
O19 Eu2 O14 C11 136.8(7) . . . 2_565 ?
O17 Eu2 O14 C11 -10.5(8) . . . 2_565 ?
Eu1 O1 C1 C2 -34.3(15) . . . 2 ?
Eu1 O1 C1 C4 140.0(7) . . . 1_545 ?
Eu1 O2 C2 C3 -39.4(12) . . . 2_564 ?
Eu1 O2 C2 C1 147.9(6) . . . 2_554 ?
Eu1 O2 C2 C4 142(81) . . . 2_564 ?
Eu1 O5 C3 C2 139.1(7) . . . 2_565 ?
Eu1 O5 C3 C4 -32.9(12) . . . . ?
O5 C3 C4 O9 -5.2(15) . . . . ?
C2 C3 C4 O9 -179.7(9) 2_565 . . . ?
O5 C3 C4 C1 169.3(8) . . . 1_565 ?
C2 C3 C4 C1 -5.2(6) 2_565 . . 1_565 ?
O5 C3 C4 C2 174.4(11) . . . 2_565 ?
O10 C5 C6 O11 -11.3(15) . . . . ?
C8 C5 C6 O11 171.5(8) . . . . ?
O10 C5 C6 C7 172.8(9) . . . . ?
C8 C5 C6 C7 -4.4(5) . . . . ?
Eu2 O12 C7 C8 -43.0(12) . . . . ?
Eu2 O12 C7 C6 135.6(6) . . . . ?
O11 C6 C7 O12 9.1(13) . . . . ?
C5 C6 C7 O12 -174.8(8) . . . . ?
O11 C6 C7 C8 -171.8(7) . . . . ?
C5 C6 C7 C8 4.3(5) . . . . ?
Eu1 O6 C8 C5 30.7(13) . . . . ?
Eu1 O6 C8 C7 -143.5(6) . . . . ?
O10 C5 C8 O6 11.5(15) . . . . ?
C6 C5 C8 O6 -171.4(8) . . . . ?
O10 C5 C8 C7 -172.7(9) . . . . ?
C6 C5 C8 C7 4.4(5) . . . . ?
O12 C7 C8 O6 -9.6(13) . . . . ?
C6 C7 C8 O6 171.4(7) . . . . ?
O12 C7 C8 C5 174.5(8) . . . . ?
C6 C7 C8 C5 -4.5(5) . . . . ?
Eu2 O13 C10 C9 -137.3(7) . . . . ?
Eu2 O13 C10 C11 40.4(12) . . . . ?
O20 C9 C10 O13 -1.9(15) . . . . ?
C12 C9 C10 O13 174.2(7) 1_565 . . . ?
O20 C9 C10 C11 179.7(9) . . . . ?
C12 C9 C10 C11 -4.2(5) 1_565 . . . ?
O13 C10 C11 O14 4.7(14) . . . 2_564 ?
C9 C10 C11 O14 -177.0(8) . . . 2_564 ?
O13 C10 C11 C12 -174.1(8) . . . 1_565 ?
C9 C10 C11 C12 4.2(5) . . . 1_565 ?
Eu2 O17 C12 C9 32.6(11) . . . 1_545 ?
Eu2 O17 C12 C11 -143.5(6) . . . 1_545 ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.245


