# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1850393'
_audit_update_record             
;
2018-06-19 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;




_audit_creation_method           
;

Olex2 1.2

(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)

;

_shelx_SHELXL_version_number     2014/7

_chemical_name_common            ?

_chemical_name_systematic        ?

_chemical_formula_moiety         'C8 H8 Cd2 O12'

_chemical_formula_sum            'C8 H8 Cd2 N0 O12'

_chemical_formula_weight         520.94

_chemical_absolute_configuration unk

_chemical_melting_point          ?

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'




_shelx_space_group_comment       
;

The symmetry employed for this shelxl refinement is uniquely defined

by the following loop, which should always be used as a source of

symmetry information in preference to the above space-group names.

They are only intended as comments.

;

_space_group_crystal_system      orthorhombic

_space_group_IT_number           19

_space_group_name_H-M_alt        'P 21 21 21'

_space_group_name_Hall           'P 2ac 2ab'

loop_

_space_group_symop_operation_xyz




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




_cell_length_a                   7.5242(3)

_cell_length_b                   7.9258(3)

_cell_length_c                   19.5829(8)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                90

_cell_volume                     1167.83(8)

_cell_formula_units_Z            4

_cell_measurement_reflns_used    5094

_cell_measurement_temperature    293(2)

_cell_measurement_theta_max      28.344

_cell_measurement_theta_min      2.773

_shelx_estimated_absorpt_T_max   0.571

_shelx_estimated_absorpt_T_min   0.539

_exptl_absorpt_coefficient_mu    3.715

_exptl_absorpt_correction_T_max  ?

_exptl_absorpt_correction_T_min  ?

_exptl_absorpt_correction_type   none

_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   ?

_exptl_crystal_colour            ?

_exptl_crystal_density_diffrn    2.963

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_description       block

_exptl_crystal_F_000             992

_exptl_crystal_size_max          0.19

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.17

_exptl_transmission_factor_max   ?

_exptl_transmission_factor_min   ?

_diffrn_reflns_av_R_equivalents  0.0315

_diffrn_reflns_av_unetI/netI     0.0337

_diffrn_reflns_Laue_measured_fraction_full 0.997

_diffrn_reflns_Laue_measured_fraction_max 0.998

_diffrn_reflns_limit_h_max       9

_diffrn_reflns_limit_h_min       -10

_diffrn_reflns_limit_k_max       10

_diffrn_reflns_limit_k_min       -10

_diffrn_reflns_limit_l_max       15

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_number            8685

_diffrn_reflns_point_group_measured_fraction_full 0.997

_diffrn_reflns_point_group_measured_fraction_max 0.997

_diffrn_reflns_theta_full        25.242

_diffrn_reflns_theta_max         28.420

_diffrn_reflns_theta_min         2.080

_diffrn_ambient_temperature      293(2)

_diffrn_detector_area_resol_mean ?

_diffrn_measured_fraction_theta_full 0.997

_diffrn_measured_fraction_theta_max 0.998

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_radiation_monochromator  graphite

_diffrn_radiation_type           MoK\a

_diffrn_radiation_wavelength     0.71073

_diffrn_source                   ?

_reflns_Friedel_coverage         0.714

_reflns_Friedel_fraction_full    0.998

_reflns_Friedel_fraction_max     0.996

_reflns_number_gt                2715

_reflns_number_total             2935

_reflns_special_details          
;

 Reflections were merged by SHELXL according to the crystal

 class for the calculation of statistics and refinement.

 

 _reflns_Friedel_fraction is defined as the number of unique

 Friedel pairs measured divided by the number that would be

 possible theoretically, ignoring centric projections and

 systematic absences.

;

_reflns_threshold_expression     'I > 2σ(I)'

_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'

_computing_data_collection       ?

_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'

_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'

_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_refine_diff_density_max         1.518

_refine_diff_density_min         -0.834

_refine_diff_density_rms         0.162

_refine_ls_abs_structure_details 
;

 Flack x determined using 1076 quotients [(I+)-(I-)]/[(I+)+(I-)]

 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).

;

_refine_ls_abs_structure_Flack   0.02(2)

_refine_ls_extinction_coef       .

_refine_ls_extinction_method     none

_refine_ls_goodness_of_fit_ref   1.054

_refine_ls_hydrogen_treatment    mixed

_refine_ls_matrix_type           full

_refine_ls_number_parameters     203

_refine_ls_number_reflns         2935

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0332

_refine_ls_R_factor_gt           0.0291

_refine_ls_restrained_S_all      1.054

_refine_ls_shift/su_max          0.001

_refine_ls_shift/su_mean         0.000

_refine_ls_structure_factor_coef Fsqd

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²] where P=(Fo²+2Fc²)/3'

_refine_ls_weighting_scheme      calc

_refine_ls_wR_factor_gt          0.0682

_refine_ls_wR_factor_ref         0.0699

_refine_special_details          ?

_olex2_refinement_description    
;

1. Fixed Uiso

 At 1.2 times of:

  All C(H) groups

 At 1.5 times of:

  All O(H) groups

2. Restrained distances

 O3-H3

 0.86 with sigma of 0.02

3.a Riding coordinates:

 O10(H10), O9(H9), O4(H4)

3.b Ternary CH refined with riding coordinates:

 C7(H7), C3(H3A), C2(H2), C8(H8)

;

_atom_sites_solution_hydrogens   mixed

_atom_sites_solution_primary     dual

_atom_sites_solution_secondary   ?

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_site_symmetry_order

_atom_site_calc_flag

_atom_site_refinement_flags_posn

_atom_site_refinement_flags_adp

_atom_site_refinement_flags_occupancy

_atom_site_disorder_assembly

_atom_site_disorder_group






























Cd2 Cd -0.33162(7) -0.09095(6) 0.62917(2) 0.01692(12) Uani 1 1 d . . . . .
Cd1 Cd -0.32411(7) 0.01878(6) 0.40019(2) 0.01704(13) Uani 1 1 d . . . . .
O2 O -0.2556(7) -0.0588(7) 0.5184(2) 0.0206(11) Uani 1 1 d . . . . .
O5 O 0.3997(6) -0.0245(7) 0.5942(3) 0.0286(12) Uani 1 1 d . . . . .
O10 O 0.0181(6) 0.3353(6) 0.6924(2) 0.0171(10) Uani 1 1 d . . . . .
H10 H 0.1077 0.3581 0.7241 0.026 Uiso 1 1 d R . . . .
O12 O -0.3028(7) 0.6646(6) 0.6812(2) 0.0215(10) Uani 1 1 d . . . . .
O9 O -0.3051(6) 0.2254(6) 0.6394(2) 0.0185(10) Uani 1 1 d . . . . .
H9 H -0.4097 0.2353 0.6247 0.028 Uiso 1 1 d R . . . .
O6 O 0.3551(6) 0.2522(6) 0.6114(3) 0.0230(11) Uani 1 1 d . . . . .
O7 O -0.2851(6) -0.0023(6) 0.7402(2) 0.0219(11) Uani 1 1 d . . . . .
O4 O 0.0343(6) 0.2366(6) 0.5463(2) 0.0180(10) Uani 1 1 d . . . . .
H4 H -0.0057 0.2482 0.5806 0.027 Uiso 1 1 d R . . . .
O11 O -0.1074(6) 0.5762(6) 0.6037(3) 0.0202(10) Uani 1 1 d . . . . .
O8 O -0.2026(7) 0.1887(6) 0.8167(2) 0.0204(10) Uani 1 1 d . . . . .
O3 O -0.0104(6) -0.0691(6) 0.6197(2) 0.0171(10) Uani 1 1 d D . . . .
O1 O -0.0541(7) -0.0892(8) 0.4382(2) 0.0270(12) Uani 1 1 d . . . . .
C7 C -0.2910(8) 0.2898(8) 0.7078(3) 0.0147(13) Uani 1 1 d . . . . .
H7 H -0.4030 0.3458 0.7197 0.018 Uiso 1 1 calc R . . . .
C5 C -0.1856(9) 0.5645(7) 0.6594(3) 0.0165(12) Uani 1 1 d . . . . .
C3 C 0.1517(8) 0.0973(8) 0.5391(3) 0.0137(12) Uani 1 1 d . . . . .
H3A H 0.1951 0.0968 0.4920 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3149(9) 0.1094(8) 0.5867(3) 0.0183(13) Uani 1 1 d . . . . .
C2 C 0.0547(8) -0.0694(8) 0.5514(3) 0.0132(12) Uani 1 1 d . . . . .
H2 H 0.1367 -0.1641 0.5448 0.016 Uiso 1 1 calc R . . . .
C1 C -0.0942(9) -0.0782(9) 0.4992(4) 0.0178(13) Uani 1 1 d . . . . .
C6 C -0.2582(8) 0.1471(9) 0.7587(3) 0.0152(13) Uani 1 1 d . . . . .
C8 C -0.1423(8) 0.4204(8) 0.7093(3) 0.0141(12) Uani 1 1 d . . . . .
H8 H -0.1324 0.4665 0.7555 0.017 Uiso 1 1 calc R . . . .
H3 H 0.064(9) -0.121(11) 0.645(4) 0.04(3) Uiso 1 1 d 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















































Cd2 O2 2.257(5) . ?
Cd2 O5 2.198(5) 1_455 ?
Cd2 O12 2.200(5) 1_545 ?
Cd2 O9 2.523(5) . ?
Cd2 O7 2.311(5) . ?
Cd2 O3 2.430(5) . ?
Cd1 O2 2.451(5) . ?
Cd1 O10 2.457(5) 3_456 ?
Cd1 O6 2.273(5) 3_456 ?
Cd1 O4 2.448(5) 3_456 ?
Cd1 O11 2.262(5) 3_456 ?
Cd1 O8 2.327(5) 2_454 ?
Cd1 O1 2.327(5) . ?
Cd1 C1 2.709(7) . ?
O2 C1 1.280(9) . ?
O5 Cd2 2.198(5) 1_655 ?
O5 C4 1.247(8) . ?
O10 Cd1 2.457(5) 3_556 ?
O10 H10 0.9334 . ?
O10 C8 1.421(7) . ?
O12 Cd2 2.200(5) 1_565 ?
O12 C5 1.261(8) . ?
O9 H9 0.8416 . ?
O9 C7 1.437(7) . ?
O6 Cd1 2.273(5) 3_556 ?
O6 C4 1.268(8) . ?
O7 C6 1.254(9) . ?
O4 Cd1 2.448(5) 3_556 ?
O4 H4 0.7416 . ?
O4 C3 1.421(8) . ?
O11 Cd1 2.262(5) 3_556 ?
O11 C5 1.242(8) . ?
O8 Cd1 2.327(5) 2_455 ?
O8 C6 1.256(8) . ?
O3 C2 1.425(8) . ?
O3 H3 0.85(3) . ?
O1 C1 1.234(9) . ?
C7 H7 0.9800 . ?
C7 C6 1.528(9) . ?
C7 C8 1.524(9) . ?
C5 C8 1.538(9) . ?
C3 H3A 0.9800 . ?
C3 C4 1.544(9) . ?
C3 C2 1.528(9) . ?
C2 H2 0.9800 . ?
C2 C1 1.518(9) . ?
C8 H8 0.9800 . ?




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








































































































O2 Cd2 O9 86.81(17) . . ?
O2 Cd2 O7 146.19(18) . . ?
O2 Cd2 O3 70.51(17) . . ?
O5 Cd2 O2 84.6(2) 1_455 . ?
O5 Cd2 O12 116.5(2) 1_455 1_545 ?
O5 Cd2 O9 81.92(18) 1_455 . ?
O5 Cd2 O7 111.1(2) 1_455 . ?
O5 Cd2 O3 150.9(2) 1_455 . ?
O12 Cd2 O2 121.30(19) 1_545 . ?
O12 Cd2 O9 146.14(17) 1_545 . ?
O12 Cd2 O7 79.46(17) 1_545 . ?
O12 Cd2 O3 90.00(18) 1_545 . ?
O7 Cd2 O9 67.11(16) . . ?
O7 Cd2 O3 84.23(16) . . ?
O3 Cd2 O9 81.76(16) . . ?
O2 Cd1 O10 156.54(17) . 3_456 ?
O2 Cd1 C1 28.17(19) . . ?
O10 Cd1 C1 165.98(19) 3_456 . ?
O6 Cd1 O2 99.80(18) 3_456 . ?
O6 Cd1 O10 80.60(17) 3_456 3_456 ?
O6 Cd1 O4 70.64(16) 3_456 3_456 ?
O6 Cd1 O8 116.28(17) 3_456 2_454 ?
O6 Cd1 O1 78.93(19) 3_456 . ?
O6 Cd1 C1 85.4(2) 3_456 . ?
O4 Cd1 O2 83.46(16) 3_456 . ?
O4 Cd1 O10 74.50(15) 3_456 3_456 ?
O4 Cd1 C1 101.32(19) 3_456 . ?
O11 Cd1 O2 98.44(17) 3_456 . ?
O11 Cd1 O10 71.11(16) 3_456 3_456 ?
O11 Cd1 O6 145.22(18) 3_456 3_456 ?
O11 Cd1 O4 82.39(17) 3_456 3_456 ?
O11 Cd1 O8 79.78(18) 3_456 2_454 ?
O11 Cd1 O1 135.34(19) 3_456 . ?
O11 Cd1 C1 122.1(2) 3_456 . ?
O8 Cd1 O2 117.92(17) 2_454 . ?
O8 Cd1 O10 81.70(16) 2_454 3_456 ?
O8 Cd1 O4 153.87(17) 2_454 3_456 ?
O8 Cd1 C1 104.31(19) 2_454 . ?
O1 Cd1 O2 54.64(17) . . ?
O1 Cd1 O10 146.24(17) . 3_456 ?
O1 Cd1 O4 122.29(18) . 3_456 ?
O1 Cd1 O8 83.68(18) . 2_454 ?
O1 Cd1 C1 27.02(19) . . ?
Cd2 O2 Cd1 152.0(2) . . ?
C1 O2 Cd2 120.7(4) . . ?
C1 O2 Cd1 87.2(4) . . ?
C4 O5 Cd2 135.3(5) . 1_655 ?
Cd1 O10 H10 92.9 3_556 . ?
C8 O10 Cd1 111.0(4) . 3_556 ?
C8 O10 H10 111.6 . . ?
C5 O12 Cd2 117.8(4) . 1_565 ?
Cd2 O9 H9 89.5 . . ?
C7 O9 Cd2 115.7(4) . . ?
C7 O9 H9 110.8 . . ?
C4 O6 Cd1 122.2(4) . 3_556 ?
C6 O7 Cd2 125.7(4) . . ?
Cd1 O4 H4 72.0 3_556 . ?
C3 O4 Cd1 112.8(3) . 3_556 ?
C3 O4 H4 115.9 . . ?
C5 O11 Cd1 116.8(4) . 3_556 ?
C6 O8 Cd1 118.6(4) . 2_455 ?
Cd2 O3 H3 125(6) . . ?
C2 O3 Cd2 114.4(3) . . ?
C2 O3 H3 108(6) . . ?
C1 O1 Cd1 94.0(4) . . ?
O9 C7 H7 108.6 . . ?
O9 C7 C6 110.9(5) . . ?
O9 C7 C8 108.2(5) . . ?
C6 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C8 C7 C6 111.8(5) . . ?
O12 C5 C8 113.6(6) . . ?
O11 C5 O12 125.6(6) . . ?
O11 C5 C8 120.8(6) . . ?
O4 C3 H3A 107.7 . . ?
O4 C3 C4 112.8(5) . . ?
O4 C3 C2 111.1(5) . . ?
C4 C3 H3A 107.7 . . ?
C2 C3 H3A 107.7 . . ?
C2 C3 C4 109.8(5) . . ?
O5 C4 O6 126.4(6) . . ?
O5 C4 C3 115.2(5) . . ?
O6 C4 C3 118.4(6) . . ?
O3 C2 C3 108.0(5) . . ?
O3 C2 H2 109.9 . . ?
O3 C2 C1 112.2(5) . . ?
C3 C2 H2 109.9 . . ?
C1 C2 C3 106.6(5) . . ?
C1 C2 H2 109.9 . . ?
O2 C1 Cd1 64.6(3) . . ?
O2 C1 C2 119.7(6) . . ?
O1 C1 Cd1 58.9(4) . . ?
O1 C1 O2 121.7(6) . . ?
O1 C1 C2 118.3(6) . . ?
C2 C1 Cd1 160.0(5) . . ?
O7 C6 O8 124.3(6) . . ?
O7 C6 C7 119.0(6) . . ?
O8 C6 C7 116.7(6) . . ?
O10 C8 C7 107.3(5) . . ?
O10 C8 C5 112.6(5) . . ?
O10 C8 H8 109.1 . . ?
C7 C8 C5 109.7(5) . . ?
C7 C8 H8 109.1 . . ?
C5 C8 H8 109.1 . . ?




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





















































Cd2 O2 C1 Cd1 -176.7(5) . . . . ?
Cd2 O2 C1 O1 167.7(5) . . . . ?
Cd2 O2 C1 C2 -18.8(9) . . . . ?
Cd2 O5 C4 O6 -15.4(12) 1_655 . . . ?
Cd2 O5 C4 C3 161.1(5) 1_655 . . . ?
Cd2 O12 C5 O11 -14.5(9) 1_565 . . . ?
Cd2 O12 C5 C8 164.9(4) 1_565 . . . ?
Cd2 O9 C7 C6 11.3(6) . . . . ?
Cd2 O9 C7 C8 134.3(4) . . . . ?
Cd2 O7 C6 O8 -166.8(5) . . . . ?
Cd2 O7 C6 C7 12.0(9) . . . . ?
Cd2 O3 C2 C3 119.0(4) . . . . ?
Cd2 O3 C2 C1 1.8(7) . . . . ?
Cd1 O2 C1 O1 -15.5(7) . . . . ?
Cd1 O2 C1 C2 158.0(6) . . . . ?
Cd1 O10 C8 C7 128.4(4) 3_556 . . . ?
Cd1 O10 C8 C5 7.6(6) 3_556 . . . ?
Cd1 O6 C4 O5 -175.3(5) 3_556 . . . ?
Cd1 O6 C4 C3 8.2(8) 3_556 . . . ?
Cd1 O4 C3 C4 19.2(6) 3_556 . . . ?
Cd1 O4 C3 C2 142.9(4) 3_556 . . . ?
Cd1 O11 C5 O12 148.3(5) 3_556 . . . ?
Cd1 O11 C5 C8 -31.1(7) 3_556 . . . ?
Cd1 O8 C6 O7 -7.0(9) 2_455 . . . ?
Cd1 O8 C6 C7 174.1(4) 2_455 . . . ?
Cd1 O1 C1 O2 16.4(8) . . . . ?
Cd1 O1 C1 C2 -157.2(5) . . . . ?
O12 C5 C8 O10 -165.0(5) . . . . ?
O12 C5 C8 C7 75.6(7) . . . . ?
O9 C7 C6 O7 -15.1(8) . . . . ?
O9 C7 C6 O8 163.8(5) . . . . ?
O9 C7 C8 O10 -62.8(6) . . . . ?
O9 C7 C8 C5 59.9(6) . . . . ?
O4 C3 C4 O5 164.2(6) . . . . ?
O4 C3 C4 O6 -18.9(8) . . . . ?
O4 C3 C2 O3 -61.8(6) . . . . ?
O4 C3 C2 C1 59.0(7) . . . . ?
O11 C5 C8 O10 14.5(8) . . . . ?
O11 C5 C8 C7 -105.0(7) . . . . ?
O3 C2 C1 Cd1 107.7(14) . . . . ?
O3 C2 C1 O2 10.4(9) . . . . ?
O3 C2 C1 O1 -175.8(6) . . . . ?
C3 C2 C1 Cd1 -10.4(17) . . . . ?
C3 C2 C1 O2 -107.7(7) . . . . ?
C3 C2 C1 O1 66.0(8) . . . . ?
C4 C3 C2 O3 63.6(6) . . . . ?
C4 C3 C2 C1 -175.5(5) . . . . ?
C2 C3 C4 O5 39.8(8) . . . . ?
C2 C3 C4 O6 -143.4(6) . . . . ?
C6 C7 C8 O10 59.7(6) . . . . ?
C6 C7 C8 C5 -177.7(5) . . . . ?
C8 C7 C6 O7 -136.0(6) . . . . ?
C8 C7 C6 O8 42.9(8) . . . . ?


####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1850607'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 Cd2 O12'
_chemical_formula_sum            'C8 H8 Cd2 N0 O12'
_chemical_formula_weight         520.94
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'


_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'


_cell_length_a                   7.5194(3)
_cell_length_b                   7.9248(3)
_cell_length_c                   19.5768(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1166.58(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.344
_cell_measurement_theta_min      2.773
_shelx_estimated_absorpt_T_max   0.570
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    3.719
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.708
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2765
_reflns_number_total             2895
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 1111 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0356
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O3-H3
 0.86 with sigma of 0.02
3.a Riding coordinates:
 O10(H10), O9(H9), O4(H4)
3.b Ternary CH refined with riding coordinates:
 C7(H7), C3(H3A), C2(H2), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.33166(4) 0.09098(3) -0.62918(2) 0.01644(7) Uani 1 1 d . . . . .
Cd1 Cd 0.32410(4) -0.01889(3) -0.40016(2) 0.01659(7) Uani 1 1 d . . . . .
O2 O 0.2556(4) 0.0586(4) -0.51848(13) 0.0206(6) Uani 1 1 d . . . . .
O5 O -0.3990(3) 0.0253(4) -0.59428(17) 0.0278(7) Uani 1 1 d . . . . .
O10 O -0.0185(3) -0.3357(3) -0.69202(13) 0.0165(5) Uani 1 1 d . . . . .
H10 H -0.1081 -0.3585 -0.7236 0.025 Uiso 1 1 d R . . . .
O12 O 0.3027(4) -0.6654(3) -0.68129(14) 0.0216(6) Uani 1 1 d . . . . .
O9 O 0.3042(3) -0.2256(3) -0.63956(12) 0.0165(5) Uani 1 1 d . . . . .
H9 H 0.4088 -0.2355 -0.6248 0.025 Uiso 1 1 d R . . . .
O6 O -0.3548(3) -0.2505(3) -0.61163(15) 0.0224(6) Uani 1 1 d . . . . .
O7 O 0.2848(3) 0.0025(3) -0.74013(13) 0.0204(6) Uani 1 1 d . . . . .
O4 O -0.0347(3) -0.2373(3) -0.54650(14) 0.0173(5) Uani 1 1 d . . . . .
H4 H 0.0052 -0.2489 -0.5808 0.026 Uiso 1 1 d R . . . .
O11 O 0.1068(3) -0.5760(3) -0.60369(14) 0.0191(5) Uani 1 1 d . . . . .
O8 O 0.2027(4) -0.1886(3) -0.81664(13) 0.0196(6) Uani 1 1 d . . . . .
O3 O 0.0101(3) 0.0698(3) -0.61951(13) 0.0156(5) Uani 1 1 d D . . . .
O1 O 0.0541(4) 0.0893(4) -0.43837(14) 0.0270(7) Uani 1 1 d . . . . .
C7 C 0.2914(4) -0.2906(4) -0.70757(18) 0.0136(7) Uani 1 1 d . . . . .
H7 H 0.4038 -0.3460 -0.7194 0.016 Uiso 1 1 calc R . . . .
C5 C 0.1855(5) -0.5648(4) -0.65972(18) 0.0148(7) Uani 1 1 d . . . . .
C3 C -0.1524(5) -0.0969(4) -0.53909(18) 0.0143(7) Uani 1 1 d . . . . .
H3A H -0.1961 -0.0968 -0.4919 0.017 Uiso 1 1 calc R . . . .
C4 C -0.3147(5) -0.1091(4) -0.58660(18) 0.0164(7) Uani 1 1 d . . . . .
C2 C -0.0550(5) 0.0694(4) -0.55101(18) 0.0139(7) Uani 1 1 d . . . . .
H2 H -0.1369 0.1642 -0.5443 0.017 Uiso 1 1 calc R . . . .
C1 C 0.0943(5) 0.0784(5) -0.4993(2) 0.0173(8) Uani 1 1 d . . . . .
C6 C 0.2571(5) -0.1473(5) -0.75829(19) 0.0151(7) Uani 1 1 d . . . . .
C8 C 0.1428(5) -0.4209(4) -0.70941(19) 0.0150(7) Uani 1 1 d . . . . .
H8 H 0.1327 -0.4666 -0.7558 0.018 Uiso 1 1 calc R . . . .
H3 H -0.060(6) 0.127(6) -0.646(2) 0.048(16) Uiso 1 1 d 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
Cd2 O2 2.256(3) . ?
Cd2 O5 2.200(3) 1_655 ?
Cd2 O12 2.194(2) 1_565 ?
Cd2 O9 2.526(2) . ?
Cd2 O7 2.309(3) . ?
Cd2 O3 2.431(3) . ?
Cd1 O2 2.451(3) . ?
Cd1 O10 2.447(3) 3_544 ?
Cd1 O6 2.281(3) 3_544 ?
Cd1 O4 2.439(2) 3_544 ?
Cd1 O11 2.256(2) 3_544 ?
Cd1 O8 2.328(3) 2 ?
Cd1 O1 2.327(3) . ?
Cd1 C1 2.711(4) . ?
O2 C1 1.279(5) . ?
O5 Cd2 2.200(3) 1_455 ?
O5 C4 1.249(4) . ?
O10 Cd1 2.447(3) 3_444 ?
O10 H10 0.9328 . ?
O10 C8 1.429(4) . ?
O12 Cd2 2.194(2) 1_545 ?
O12 C5 1.261(4) . ?
O9 H9 0.8411 . ?
O9 C7 1.431(4) . ?
O6 Cd1 2.281(3) 3_444 ?
O6 C4 1.259(4) . ?
O7 C6 1.257(5) . ?
O4 Cd1 2.439(2) 3_444 ?
O4 H4 0.7413 . ?
O4 C3 1.429(4) . ?
O11 Cd1 2.256(2) 3_444 ?
O11 C5 1.250(4) . ?
O8 Cd1 2.328(3) 2_554 ?
O8 C6 1.257(5) . ?
O3 C2 1.428(4) . ?
O3 H3 0.87(2) . ?
O1 C1 1.234(5) . ?
C7 H7 0.9800 . ?
C7 C6 1.530(5) . ?
C7 C8 1.522(5) . ?
C5 C8 1.533(5) . ?
C3 H3A 0.9800 . ?
C3 C4 1.537(5) . ?
C3 C2 1.526(5) . ?
C2 H2 0.9800 . ?
C2 C1 1.513(5) . ?
C8 H8 0.9800 . ?


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
O2 Cd2 O9 86.77(9) . . ?
O2 Cd2 O7 146.12(9) . . ?
O2 Cd2 O3 70.43(9) . . ?
O5 Cd2 O2 84.74(11) 1_655 . ?
O5 Cd2 O9 82.25(9) 1_655 . ?
O5 Cd2 O7 111.15(11) 1_655 . ?
O5 Cd2 O3 151.07(11) 1_655 . ?
O12 Cd2 O2 121.44(10) 1_565 . ?
O12 Cd2 O5 116.34(11) 1_565 1_655 ?
O12 Cd2 O9 145.94(9) 1_565 . ?
O12 Cd2 O7 79.31(9) 1_565 . ?
O12 Cd2 O3 89.90(10) 1_565 . ?
O7 Cd2 O9 67.07(9) . . ?
O7 Cd2 O3 84.28(9) . . ?
O3 Cd2 O9 81.75(8) . . ?
O2 Cd1 C1 28.11(10) . . ?
O10 Cd1 O2 156.45(9) 3_544 . ?
O10 Cd1 C1 166.06(10) 3_544 . ?
O6 Cd1 O2 99.92(10) 3_544 . ?
O6 Cd1 O10 80.41(9) 3_544 3_544 ?
O6 Cd1 O4 70.46(9) 3_544 3_544 ?
O6 Cd1 O8 116.34(9) 3_544 2 ?
O6 Cd1 O1 79.23(10) 3_544 . ?
O6 Cd1 C1 85.66(11) 3_544 . ?
O4 Cd1 O2 83.41(9) 3_544 . ?
O4 Cd1 O10 74.46(9) 3_544 3_544 ?
O4 Cd1 C1 101.30(11) 3_544 . ?
O11 Cd1 O2 98.40(9) 3_544 . ?
O11 Cd1 O10 71.13(9) 3_544 3_544 ?
O11 Cd1 O6 145.03(9) 3_544 3_544 ?
O11 Cd1 O4 82.43(9) 3_544 3_544 ?
O11 Cd1 O8 79.79(10) 3_544 2 ?
O11 Cd1 O1 135.22(10) 3_544 . ?
O11 Cd1 C1 121.98(11) 3_544 . ?
O8 Cd1 O2 117.94(9) 2 . ?
O8 Cd1 O10 81.76(9) 2 3_544 ?
O8 Cd1 O4 153.90(9) 2 3_544 ?
O8 Cd1 C1 104.29(10) 2 . ?
O1 Cd1 O2 54.59(9) . . ?
O1 Cd1 O10 146.38(9) . 3_544 ?
O1 Cd1 O4 122.26(10) . 3_544 ?
O1 Cd1 O8 83.68(10) . 2 ?
O1 Cd1 C1 27.01(10) . . ?
Cd2 O2 Cd1 151.99(13) . . ?
C1 O2 Cd2 120.5(2) . . ?
C1 O2 Cd1 87.3(2) . . ?
C4 O5 Cd2 134.9(2) . 1_455 ?
Cd1 O10 H10 92.8 3_444 . ?
C8 O10 Cd1 111.32(19) . 3_444 ?
C8 O10 H10 111.3 . . ?
C5 O12 Cd2 118.0(2) . 1_545 ?
Cd2 O9 H9 89.4 . . ?
C7 O9 Cd2 115.98(19) . . ?
C7 O9 H9 110.4 . . ?
C4 O6 Cd1 122.1(2) . 3_444 ?
C6 O7 Cd2 125.3(2) . . ?
Cd1 O4 H4 72.0 3_444 . ?
C3 O4 Cd1 112.98(19) . 3_444 ?
C3 O4 H4 116.0 . . ?
C5 O11 Cd1 116.9(2) . 3_444 ?
C6 O8 Cd1 118.9(2) . 2_554 ?
Cd2 O3 H3 122(3) . . ?
C2 O3 Cd2 114.5(2) . . ?
C2 O3 H3 111(3) . . ?
C1 O1 Cd1 94.1(2) . . ?
O9 C7 H7 108.9 . . ?
O9 C7 C6 110.4(3) . . ?
O9 C7 C8 108.4(3) . . ?
C6 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C8 C7 C6 111.4(3) . . ?
O12 C5 C8 113.8(3) . . ?
O11 C5 O12 125.4(3) . . ?
O11 C5 C8 120.7(3) . . ?
O4 C3 H3A 107.7 . . ?
O4 C3 C4 112.4(3) . . ?
O4 C3 C2 111.1(3) . . ?
C4 C3 H3A 107.7 . . ?
C2 C3 H3A 107.7 . . ?
C2 C3 C4 110.1(3) . . ?
O5 C4 O6 126.2(3) . . ?
O5 C4 C3 115.0(3) . . ?
O6 C4 C3 118.8(3) . . ?
O3 C2 C3 108.1(3) . . ?
O3 C2 H2 109.9 . . ?
O3 C2 C1 111.9(3) . . ?
C3 C2 H2 109.9 . . ?
C1 C2 C3 107.1(3) . . ?
C1 C2 H2 109.9 . . ?
O2 C1 Cd1 64.6(2) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 Cd1 58.9(2) . . ?
O1 C1 O2 121.6(3) . . ?
O1 C1 C2 117.9(3) . . ?
C2 C1 Cd1 159.8(3) . . ?
O7 C6 C7 119.3(3) . . ?
O8 C6 O7 123.8(3) . . ?
O8 C6 C7 116.8(3) . . ?
O10 C8 C7 107.2(3) . . ?
O10 C8 C5 112.2(3) . . ?
O10 C8 H8 109.2 . . ?
C7 C8 C5 109.6(3) . . ?
C7 C8 H8 109.2 . . ?
C5 C8 H8 109.2 . . ?


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
Cd2 O2 C1 Cd1 176.9(2) . . . . ?
Cd2 O2 C1 O1 -167.7(3) . . . . ?
Cd2 O2 C1 C2 19.2(5) . . . . ?
Cd2 O5 C4 O6 16.4(6) 1_455 . . . ?
Cd2 O5 C4 C3 -160.7(3) 1_455 . . . ?
Cd2 O12 C5 O11 14.5(5) 1_545 . . . ?
Cd2 O12 C5 C8 -165.1(2) 1_545 . . . ?
Cd2 O9 C7 C6 -12.2(3) . . . . ?
Cd2 O9 C7 C8 -134.5(2) . . . . ?
Cd2 O7 C6 O8 167.5(3) . . . . ?
Cd2 O7 C6 C7 -12.8(5) . . . . ?
Cd2 O3 C2 C3 -119.1(2) . . . . ?
Cd2 O3 C2 C1 -1.3(4) . . . . ?
Cd1 O2 C1 O1 15.4(4) . . . . ?
Cd1 O2 C1 C2 -157.8(3) . . . . ?
Cd1 O10 C8 C7 -128.2(2) 3_444 . . . ?
Cd1 O10 C8 C5 -7.7(3) 3_444 . . . ?
Cd1 O6 C4 O5 175.2(3) 3_444 . . . ?
Cd1 O6 C4 C3 -7.9(5) 3_444 . . . ?
Cd1 O4 C3 C4 -19.3(3) 3_444 . . . ?
Cd1 O4 C3 C2 -143.1(2) 3_444 . . . ?
Cd1 O11 C5 O12 -148.3(3) 3_444 . . . ?
Cd1 O11 C5 C8 31.3(4) 3_444 . . . ?
Cd1 O8 C6 O7 6.0(5) 2_554 . . . ?
Cd1 O8 C6 C7 -173.7(2) 2_554 . . . ?
Cd1 O1 C1 O2 -16.2(4) . . . . ?
Cd1 O1 C1 C2 157.0(3) . . . . ?
O12 C5 C8 O10 165.2(3) . . . . ?
O12 C5 C8 C7 -75.8(4) . . . . ?
O9 C7 C6 O7 16.2(5) . . . . ?
O9 C7 C6 O8 -164.1(3) . . . . ?
O9 C7 C8 O10 61.8(3) . . . . ?
O9 C7 C8 C5 -60.3(3) . . . . ?
O4 C3 C4 O5 -163.9(3) . . . . ?
O4 C3 C4 O6 18.7(5) . . . . ?
O4 C3 C2 O3 61.9(3) . . . . ?
O4 C3 C2 C1 -58.8(4) . . . . ?
O11 C5 C8 O10 -14.5(4) . . . . ?
O11 C5 C8 C7 104.6(4) . . . . ?
O3 C2 C1 Cd1 -109.0(8) . . . . ?
O3 C2 C1 O2 -11.0(5) . . . . ?
O3 C2 C1 O1 175.7(3) . . . . ?
C3 C2 C1 Cd1 9.3(9) . . . . ?
C3 C2 C1 O2 107.3(4) . . . . ?
C3 C2 C1 O1 -66.0(4) . . . . ?
C4 C3 C2 O3 -63.2(3) . . . . ?
C4 C3 C2 C1 176.0(3) . . . . ?
C2 C3 C4 O5 -39.5(4) . . . . ?
C2 C3 C4 O6 143.1(3) . . . . ?
C6 C7 C8 O10 -59.8(4) . . . . ?
C6 C7 C8 C5 178.1(3) . . . . ?
C8 C7 C6 O7 136.7(3) . . . . ?
C8 C7 C6 O8 -43.6(4) . . . . ?


_ole                             x2_submission_special_instructions





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