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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1014278'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Cd2 N2 O12'
_chemical_formula_weight         733.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P2(1) '
_symmetry_space_group_name_Hall  'P 2yb '

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

_cell_length_a                   9.7549(13)
_cell_length_b                   13.1891(17)
_cell_length_c                   10.5080(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.603(4)
_cell_angle_gamma                90.00
_cell_volume                     1273.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1371
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.76

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_T_max  0.7931
_exptl_absorpt_process_details   'TWINABS (Bruker, 2004)'

_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  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4702
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4702
_reflns_number_gt                4165
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis PRO (Agilent, 2014)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2014)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'

_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. This was a twinned 
structure and The values of Rint, provided by TWINABS, are 0.0351 
and 0.0400 corresponding to the two crystal domains.The details 
about these restraints are as follows: 
isor .005 c9 c15 c1 o9 c10 
isor .002 c5 
sadi c21 c22 c21' c22' 
sadi c20 c21 c20 c22 c20' c21' c20' c22' 
sadi o12 n2 o12' n2' 
sadi .02 n2 c21 n2 c22 n2' c21' n2' c22' 
sadi .02 c20 n2 c20' n2' 
sadi .02 o12 c20 o12' c20' 
simu .01 o12 c20 n2 c21 c22 o12' c20' n2' c21' c22' 
;

_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)+(0.0011P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_number_reflns         4702
_refine_ls_number_parameters     330
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.060
_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
C1 C 0.4566(8) 0.6438(5) 0.6530(7) 0.0088(16) Uiso 1 1 d . . .
C2 C 0.3111(8) 0.6665(5) 0.5984(7) 0.0113(18) Uani 1 1 d . . .
H2 H 0.2787 0.7080 0.5201 0.014 Uiso 1 1 calc R . .
C3 C 0.2110(8) 0.6310(6) 0.6535(8) 0.0115(18) Uani 1 1 d . . .
C4 C 0.2645(8) 0.5713(5) 0.7746(7) 0.0122(19) Uani 1 1 d . . .
H4 H 0.1977 0.5461 0.8152 0.015 Uiso 1 1 calc R . .
C5 C 0.4084(8) 0.5500(5) 0.8323(7) 0.0091(18) Uiso 1 1 d . . .
C6 C 0.5070(9) 0.5894(5) 0.7751(7) 0.0122(18) Uani 1 1 d . . .
H6 H 0.6085 0.5795 0.8187 0.015 Uiso 1 1 calc R . .
C7 C 0.5643(8) 0.6837(6) 0.5935(7) 0.0137(19) Uani 1 1 d . . .
C8 C 0.0491(8) 0.6509(6) 0.5988(7) 0.0153(19) Uani 1 1 d . . .
C9 C 0.4019(9) 0.3877(5) 0.9512(7) 0.0127(18) Uani 1 1 d U . .
C10 C 0.4532(7) 0.4867(7) 0.9556(7) 0.0111(17) Uani 1 1 d U . .
C11 C 0.5380(8) 0.5283(6) 1.0771(7) 0.014(2) Uani 1 1 d . . .
H11 H 0.5735 0.5956 1.0797 0.016 Uiso 1 1 calc R . .
C12 C 0.5717(8) 0.4719(6) 1.1960(8) 0.015(2) Uani 1 1 d . . .
C13 C 0.5194(9) 0.3738(6) 1.1915(8) 0.018(2) Uani 1 1 d . . .
H13 H 0.5407 0.3349 1.2720 0.022 Uiso 1 1 calc R . .
C14 C 0.4337(9) 0.3320(6) 1.0656(8) 0.023(2) Uani 1 1 d . . .
H14 H 0.3984 0.2645 1.0616 0.028 Uiso 1 1 calc R . .
C15 C 0.3109(8) 0.3375(5) 0.8204(8) 0.0146(19) Uani 1 1 d U . .
C16 C 0.6603(8) 0.5182(6) 1.3301(7) 0.0164(19) Uani 1 1 d . . .
C17 C -0.0350(11) 0.4128(8) 0.9444(8) 0.039(3) Uani 1 1 d . . .
H17 H 0.0583 0.4118 0.9346 0.047 Uiso 1 1 calc R . .
C18 C -0.2013(11) 0.3307(8) 1.0352(11) 0.079(4) Uani 1 1 d . . .
H18A H -0.1993 0.2735 1.0954 0.119 Uiso 1 1 calc R . .
H18B H -0.2745 0.3180 0.9464 0.119 Uiso 1 1 calc R . .
H18C H -0.2261 0.3929 1.0735 0.119 Uiso 1 1 calc R . .
C19 C 0.0458(10) 0.2659(9) 1.0815(9) 0.051(3) Uani 1 1 d . . .
H19A H 0.0073 0.2193 1.1339 0.076 Uiso 1 1 calc R . .
H19B H 0.1345 0.2982 1.1415 0.076 Uiso 1 1 calc R . .
H19C H 0.0686 0.2280 1.0109 0.076 Uiso 1 1 calc R . .
C20 C -0.2355(14) 0.9516(9) 0.6323(12) 0.034(3) Uiso 0.707(10) 1 d PDU A 1
H20 H -0.3368 0.9426 0.6153 0.041 Uiso 0.707(10) 1 calc PR A 1
C21 C -0.0088(12) 1.0531(9) 0.7310(13) 0.034(4) Uiso 0.707(10) 1 d PDU A 1
H21A H 0.0190 1.1158 0.7834 0.050 Uiso 0.707(10) 1 calc PR A 1
H21B H 0.0084 1.0606 0.6448 0.050 Uiso 0.707(10) 1 calc PR A 1
H21C H 0.0496 0.9967 0.7819 0.050 Uiso 0.707(10) 1 calc PR A 1
C22 C -0.2467(15) 1.1056(10) 0.7612(14) 0.055(5) Uiso 0.707(10) 1 d PDU A 1
H22A H -0.1807 1.1593 0.8105 0.082 Uiso 0.707(10) 1 calc PR A 1
H22B H -0.2867 1.0700 0.8228 0.082 Uiso 0.707(10) 1 calc PR A 1
H22C H -0.3263 1.1357 0.6871 0.082 Uiso 0.707(10) 1 calc PR A 1
C20' C -0.103(3) 0.9460(19) 0.634(3) 0.037(4) Uiso 0.293(10) 1 d PDU A 2
H20' H -0.0184 0.9382 0.6088 0.045 Uiso 0.293(10) 1 calc PR A 2
C21' C -0.253(3) 1.037(2) 0.745(3) 0.048(8) Uiso 0.293(10) 1 d PDU A 2
H21D H -0.2423 1.0939 0.8076 0.072 Uiso 0.293(10) 1 calc PR A 2
H21E H -0.2770 0.9754 0.7847 0.072 Uiso 0.293(10) 1 calc PR A 2
H21F H -0.3313 1.0522 0.6599 0.072 Uiso 0.293(10) 1 calc PR A 2
C22' C 0.020(3) 1.068(3) 0.816(3) 0.089(11) Uiso 0.293(10) 1 d PDU A 2
H22D H -0.0082 1.1149 0.8754 0.134 Uiso 0.293(10) 1 calc PR A 2
H22E H 0.0739 1.1052 0.7672 0.134 Uiso 0.293(10) 1 calc PR A 2
H22F H 0.0820 1.0145 0.8706 0.134 Uiso 0.293(10) 1 calc PR A 2
Cd1 Cd -0.24148(6) 0.74447(4) 0.45889(5) 0.01252(13) Uani 1 1 d . . .
Cd2 Cd -0.20707(6) 0.49418(4) 0.65014(5) 0.01438(14) Uani 1 1 d . . .
N1 N -0.0604(9) 0.3418(5) 1.0208(7) 0.028(2) Uani 1 1 d . . .
N2 N -0.1650(12) 1.0324(8) 0.7051(12) 0.030(3) Uiso 0.707(10) 1 d PDU A 1
N2' N -0.113(2) 1.0219(19) 0.717(3) 0.038(5) Uiso 0.293(10) 1 d PDU A 2
O1 O 0.5236(5) 0.7414(7) 0.4950(6) 0.0324(15) Uani 1 1 d . . .
O2 O 0.6954(5) 0.6525(4) 0.6383(5) 0.0188(14) Uani 1 1 d . . .
O3 O 0.0032(5) 0.7250(4) 0.5165(5) 0.0204(16) Uani 1 1 d . A .
O4 O -0.0291(6) 0.5948(5) 0.6376(6) 0.0377(17) Uani 1 1 d . . .
O5 O 0.3615(6) 0.3399(4) 0.7236(5) 0.0224(14) Uani 1 1 d . . .
O6 O 0.1946(6) 0.2991(4) 0.8145(5) 0.0258(15) Uani 1 1 d . . .
O7 O 0.6988(7) 0.6083(4) 1.3257(5) 0.0296(16) Uani 1 1 d . . .
O8 O 0.6839(7) 0.4641(4) 1.4326(6) 0.043(2) Uani 1 1 d . . .
O9 O -0.3858(7) 0.3910(4) 0.6714(6) 0.0444(18) Uani 1 1 d U . .
H9B H -0.4590 0.4058 0.6944 0.053 Uiso 1 1 d R . .
H9A H -0.3600 0.3338 0.6497 0.053 Uiso 1 1 d R . .
O10 O -0.0756(6) 0.3507(4) 0.6544(6) 0.0329(17) Uani 1 1 d . . .
H10B H 0.0119 0.3560 0.7071 0.039 Uiso 1 1 d R . .
H10C H -0.0769 0.3351 0.5756 0.039 Uiso 1 1 d R . .
O11 O -0.1180(6) 0.4807(5) 0.8837(5) 0.0323(15) Uani 1 1 d . . .
O12 O -0.1673(12) 0.8896(8) 0.5881(12) 0.034(3) Uiso 0.707(10) 1 d PDU A 1
O12' O -0.210(3) 0.8863(17) 0.590(3) 0.033(5) Uiso 0.293(10) 1 d PDU A 2


_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix. The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry. An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.374(10) . ?
C1 C6 1.406(9) . ?
C1 C7 1.487(10) . ?
C2 C3 1.375(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(10) . ?
C3 C8 1.511(10) . ?
C4 C5 1.359(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(10) . ?
C5 C10 1.478(10) . ?
C6 H6 0.9500 . ?
C7 O1 1.238(9) . ?
C7 O2 1.274(8) . ?
C8 O4 1.226(9) . ?
C8 O3 1.282(9) . ?
C9 C14 1.353(9) . ?
C9 C10 1.394(11) . ?
C9 C15 1.515(10) . ?
C10 C11 1.380(9) . ?
C11 C12 1.396(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(10) . ?
C12 C16 1.513(10) . ?
C13 C14 1.418(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O6 1.225(9) . ?
C15 O5 1.271(9) . ?
C16 O8 1.247(8) . ?
C16 O7 1.251(9) . ?
C17 O11 1.231(10) . ?
C17 N1 1.309(11) . ?
C17 H17 0.9500 . ?
C18 N1 1.441(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N1 1.429(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 O12 1.239(14) . ?
C20 N2 1.356(12) . ?
C20 H20 0.9500 . ?
C21 N2 1.481(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N2 1.494(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20' O12' 1.26(2) . ?
C20' N2' 1.358(17) . ?
C20' H20' 0.9500 . ?
C21' N2' 1.499(17) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' N2' 1.495(16) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
Cd1 O7 2.231(5) 1_454 ?
Cd1 O5 2.264(5) 2_556 ?
Cd1 O3 2.272(5) . ?
Cd1 O12' 2.28(2) . ?
Cd1 O12 2.318(9) . ?
Cd1 O1 2.446(5) 1_455 ?
Cd1 O2 2.487(5) 1_455 ?
Cd2 O8 2.210(6) 1_454 ?
Cd2 O4 2.224(6) . ?
Cd2 O10 2.278(5) . ?
Cd2 O2 2.280(5) 1_455 ?
Cd2 O9 2.281(6) . ?
Cd2 O11 2.320(5) . ?
O1 Cd1 2.446(5) 1_655 ?
O2 Cd2 2.280(5) 1_655 ?
O2 Cd1 2.487(5) 1_655 ?
O5 Cd1 2.264(5) 2_546 ?
O7 Cd1 2.231(5) 1_656 ?
O8 Cd2 2.210(6) 1_656 ?
O9 H9B 0.8500 . ?
O9 H9A 0.8499 . ?
O10 H10B 0.8500 . ?
O10 H10C 0.8500 . ?

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
C2 C1 C6 119.2(7) . . ?
C2 C1 C7 121.6(7) . . ?
C6 C1 C7 118.9(7) . . ?
C1 C2 C3 122.0(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 117.5(7) . . ?
C2 C3 C8 125.4(7) . . ?
C4 C3 C8 117.1(6) . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.3(7) . . ?
C4 C5 C10 117.7(7) . . ?
C6 C5 C10 123.0(7) . . ?
C5 C6 C1 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
O1 C7 O2 120.5(7) . . ?
O1 C7 C1 119.7(7) . . ?
O2 C7 C1 119.6(7) . . ?
O4 C8 O3 124.7(7) . . ?
O4 C8 C3 117.1(7) . . ?
O3 C8 C3 118.2(7) . . ?
C14 C9 C10 120.4(7) . . ?
C14 C9 C15 117.3(7) . . ?
C10 C9 C15 122.2(7) . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 C5 119.7(8) . . ?
C9 C10 C5 120.2(7) . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 C16 119.9(7) . . ?
C11 C12 C16 120.6(7) . . ?
C12 C13 C14 119.3(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 120.4(8) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O6 C15 O5 124.8(8) . . ?
O6 C15 C9 118.5(7) . . ?
O5 C15 C9 116.7(7) . . ?
O8 C16 O7 127.3(7) . . ?
O8 C16 C12 117.0(7) . . ?
O7 C16 C12 115.7(7) . . ?
O11 C17 N1 127.6(10) . . ?
O11 C17 H17 116.2 . . ?
N1 C17 H17 116.2 . . ?
N1 C18 H18A 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O12 C20 N2 119.7(11) . . ?
O12 C20 H20 120.2 . . ?
N2 C20 H20 120.2 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O12' C20' N2' 117.5(18) . . ?
O12' C20' H20' 121.2 . . ?
N2' C20' H20' 121.2 . . ?
N2' C21' H21D 109.5 . . ?
N2' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
N2' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
N2' C22' H22D 109.5 . . ?
N2' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N2' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
O7 Cd1 O5 87.9(2) 1_454 2_556 ?
O7 Cd1 O3 96.1(2) 1_454 . ?
O5 Cd1 O3 119.1(2) 2_556 . ?
O7 Cd1 O12' 173.1(7) 1_454 . ?
O5 Cd1 O12' 89.1(7) 2_556 . ?
O3 Cd1 O12' 90.8(7) . . ?
O7 Cd1 O12 175.5(3) 1_454 . ?
O5 Cd1 O12 90.5(3) 2_556 . ?
O3 Cd1 O12 81.0(3) . . ?
O12' Cd1 O12 10.5(8) . . ?
O7 Cd1 O1 91.3(3) 1_454 1_455 ?
O5 Cd1 O1 84.0(2) 2_556 1_455 ?
O3 Cd1 O1 155.84(18) . 1_455 ?
O12' Cd1 O1 82.2(7) . 1_455 ?
O12 Cd1 O1 92.7(3) . 1_455 ?
O7 Cd1 O2 90.2(2) 1_454 1_455 ?
O5 Cd1 O2 136.40(19) 2_556 1_455 ?
O3 Cd1 O2 104.38(17) . 1_455 ?
O12' Cd1 O2 87.7(7) . 1_455 ?
O12 Cd1 O2 93.9(3) . 1_455 ?
O1 Cd1 O2 52.48(19) 1_455 1_455 ?
O8 Cd2 O4 99.2(2) 1_454 . ?
O8 Cd2 O10 86.8(2) 1_454 . ?
O4 Cd2 O10 92.9(2) . . ?
O8 Cd2 O2 93.5(2) 1_454 1_455 ?
O4 Cd2 O2 76.7(2) . 1_455 ?
O10 Cd2 O2 169.6(2) . 1_455 ?
O8 Cd2 O9 82.9(2) 1_454 . ?
O4 Cd2 O9 177.9(2) . . ?
O10 Cd2 O9 86.9(2) . . ?
O2 Cd2 O9 103.5(2) 1_455 . ?
O8 Cd2 O11 163.8(2) 1_454 . ?
O4 Cd2 O11 94.9(2) . . ?
O10 Cd2 O11 84.6(2) . . ?
O2 Cd2 O11 97.4(2) 1_455 . ?
O9 Cd2 O11 83.0(2) . . ?
C17 N1 C19 121.2(9) . . ?
C17 N1 C18 121.4(9) . . ?
C19 N1 C18 117.1(8) . . ?
C20 N2 C21 123.0(9) . . ?
C20 N2 C22 119.6(9) . . ?
C21 N2 C22 117.4(10) . . ?
C20' N2' C22' 120.9(14) . . ?
C20' N2' C21' 119.6(13) . . ?
C22' N2' C21' 116.6(16) . . ?
C7 O1 Cd1 94.9(4) . 1_655 ?
C7 O2 Cd2 131.7(5) . 1_655 ?
C7 O2 Cd1 92.0(4) . 1_655 ?
Cd2 O2 Cd1 106.5(2) 1_655 1_655 ?
C8 O3 Cd1 111.3(5) . . ?
C8 O4 Cd2 164.7(6) . . ?
C15 O5 Cd1 115.8(5) . 2_546 ?
C16 O7 Cd1 139.4(5) . 1_656 ?
C16 O8 Cd2 132.5(5) . 1_656 ?
Cd2 O9 H9B 129.4 . . ?
Cd2 O9 H9A 101.4 . . ?
H9B O9 H9A 129.2 . . ?
Cd2 O10 H10B 112.4 . . ?
Cd2 O10 H10C 111.0 . . ?
H10B O10 H10C 109.7 . . ?
C17 O11 Cd2 123.5(6) . . ?
C20 O12 Cd1 131.5(9) . . ?
C20' O12' Cd1 131.2(18) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.126



# start Validation Reply Form 

_vrf_PLAT201_2                   
; 
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 7 Report 
RESPONSE: Disordered DMF part didn't do the anisotropic refinement. 
The distance between the O11 and O12's DMFs is relatively closer, 
there are some weak action. O12's DMF is obvious disorder, which 
has affect O11's DMF atom and leads to slightly larger thermal 
parameters. At the same time the alert between the adjacent 
hydrogen atoms distance is close. 
;
_vrf_PLAT220_2                   
; 
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 10.0 Ratio 
RESPONSE: The crystal has only one moiety, all the atoms are bonded 
together. Because of thermal parameters of the heavy atoms are 
small and thermal parameters of disordered DMF part are bigger, 
which lead to this alert. 
;
_vrf_PLAT222_3                   
; 
PROBLEM: A Large Non-Solvent H Uiso(max)/Uiso(min) .. 9.6 Ratio 
RESPONSE: The crystal has only one moiety, all the atoms are bonded 
together. Because of thermal parameters of the heavy atoms are 
small and thermal parameters of disordered DMF part are bigger, 
which lead to this alert. 
;
_vrf_PLAT413                     
; 
PROBLEM: Short Inter XH3 .. XHn H18C .. H22F .. 2.09 Ang. 
Short Inter XH3 .. XHn H19C .. H22D .. 2.02 Ang 
RESPONSE: The distance between the DMF molecules with 
O11 and O12 is relatively closer, there are some weak 
interaction. DMF that contain O12 is obvious disorder, 
which has effect on DMF molecule containing O11 atom 
and leads to slightly larger thermal parameters. At the 
same time the alert between the adjacent hydrogen 
atoms distance is close. 
;
# end of the file 
