# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_140824d
_database_code_depnum_ccdc_archive 'CCDC 1482126'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H11 O11 Zn2'
_chemical_formula_weight         594.06

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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)/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                   16.1475(14)
_cell_length_b                   12.5160(11)
_cell_length_c                   19.8687(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3210(10)
_cell_angle_gamma                90.00
_cell_volume                     4008.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5082
_cell_measurement_theta_min      2.334
_cell_measurement_theta_max      27.13

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19687
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7050
_reflns_number_gt                4800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0416P)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         7050
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
Zn1 Zn 0.33419(2) 0.62584(3) 0.15396(2) 0.03008(13) Uani 1 1 d . . .
Zn2 Zn 0.14325(2) 0.56476(3) 0.21031(2) 0.03904(14) Uani 1 1 d . . .
O1 O 0.29896(15) 0.51174(18) 0.08840(13) 0.0447(7) Uani 1 1 d . . .
O2 O 0.18929(17) 0.4635(2) 0.14305(16) 0.0613(9) Uani 1 1 d . . .
O3 O 0.05290(17) 0.6138(2) 0.28492(17) 0.0673(9) Uani 1 1 d . . .
O4 O 0.04441(17) 0.4598(2) 0.23531(16) 0.0662(9) Uani 1 1 d . . .
O5 O 0.26617(15) 0.75219(19) 0.13141(16) 0.0544(8) Uani 1 1 d . . .
O6 O 0.1887(2) 0.7137(2) 0.21257(19) 0.0941(13) Uani 1 1 d . . .
O7 O 0.35017(15) 0.5347(2) 0.23395(13) 0.0466(7) Uani 1 1 d . . .
O8 O 0.22974(16) 0.5170(2) 0.28206(14) 0.0602(9) Uani 1 1 d . . .
O9 O 0.44199(14) 0.6650(2) 0.11782(14) 0.0458(7) Uani 1 1 d . . .
O10 O 0.43417(17) 0.7599(3) 0.20941(15) 0.0674(9) Uani 1 1 d . . .
O11 O 0.0660(3) 0.6290(3) 0.1261(2) 0.1181(14) Uani 1 1 d . . .
H11A H 0.0869 0.5898 0.0965 0.177 Uiso 1 1 d R . .
H11B H 0.0256 0.5936 0.1403 0.177 Uiso 1 1 d R . .
C1 C 0.2448(2) 0.4454(3) 0.10324(18) 0.0362(9) Uani 1 1 d . . .
C2 C -0.2456(2) 0.8365(3) 0.42671(17) 0.0311(8) Uani 1 1 d . . .
C3 C -0.2049(2) 0.7547(3) 0.39656(18) 0.0337(8) Uani 1 1 d . . .
H3 H -0.1737 0.7701 0.3599 0.040 Uiso 1 1 calc R . .
C4 C -0.2088(2) 0.6509(2) 0.41876(17) 0.0290(8) Uani 1 1 d . . .
C5 C -0.25241(19) 0.6302(3) 0.47567(17) 0.0310(8) Uani 1 1 d . . .
H5 H -0.2547 0.5606 0.4919 0.037 Uiso 1 1 calc R . .
C6 C -0.29254(19) 0.7108(3) 0.50876(17) 0.0303(8) Uani 1 1 d . . .
C7 C -0.2902(2) 0.8139(3) 0.48323(17) 0.0325(8) Uani 1 1 d . . .
H7 H -0.3185 0.8684 0.5039 0.039 Uiso 1 1 calc R . .
C8 C 0.0169(2) 0.5269(3) 0.2754(2) 0.0470(10) Uani 1 1 d . . .
C9 C 0.2098(3) 0.7737(3) 0.1672(2) 0.0466(10) Uani 1 1 d . . .
C10 C -0.0597(2) 0.5020(3) 0.31111(18) 0.0345(8) Uani 1 1 d . . .
C11 C -0.0968(2) 0.4034(3) 0.30564(19) 0.0406(10) Uani 1 1 d . . .
H11 H -0.0741 0.3507 0.2793 0.049 Uiso 1 1 calc R . .
C12 C -0.1687(2) 0.3820(3) 0.33958(18) 0.0362(9) Uani 1 1 d . . .
C13 C -0.2036(2) 0.4621(3) 0.37702(17) 0.0321(8) Uani 1 1 d . . .
H13 H -0.2514 0.4480 0.3994 0.038 Uiso 1 1 calc R . .
C14 C -0.1682(2) 0.5626(2) 0.38143(17) 0.0296(8) Uani 1 1 d . . .
C15 C -0.0953(2) 0.5819(3) 0.34899(18) 0.0344(9) Uani 1 1 d . . .
H15 H -0.0702 0.6487 0.3526 0.041 Uiso 1 1 calc R . .
C16 C 0.3046(2) 0.4958(3) 0.27686(18) 0.0369(9) Uani 1 1 d . . .
C17 C 0.4698(2) 0.7353(3) 0.1583(2) 0.0402(9) Uani 1 1 d . . .
C18 C -0.3434(2) 0.5827(3) 0.67387(17) 0.0320(8) Uani 1 1 d . . .
C19 C -0.4172(2) 0.6326(3) 0.68676(18) 0.0366(9) Uani 1 1 d . . .
H19 H -0.4450 0.6138 0.7247 0.044 Uiso 1 1 calc R . .
C20 C -0.4498(2) 0.7103(3) 0.64324(18) 0.0331(8) Uani 1 1 d . . .
C21 C -0.4096(2) 0.7355(3) 0.58593(18) 0.0339(8) Uani 1 1 d . . .
H21 H -0.4322 0.7870 0.5565 0.041 Uiso 1 1 calc R . .
C22 C -0.3363(2) 0.6856(3) 0.57134(17) 0.0308(8) Uani 1 1 d . . .
C23 C -0.3037(2) 0.6099(3) 0.61646(17) 0.0342(9) Uani 1 1 d . . .
H23 H -0.2539 0.5766 0.6079 0.041 Uiso 1 1 calc R . .


_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
Zn1 O7 1.961(2) . ?
Zn1 O5 1.962(2) . ?
Zn1 O9 1.982(2) . ?
Zn1 O1 1.994(2) . ?
Zn2 O6 2.003(3) . ?
Zn2 O2 2.015(2) . ?
Zn2 O8 2.027(3) . ?
Zn2 O4 2.148(3) . ?
Zn2 O11 2.182(4) . ?
Zn2 O3 2.226(3) . ?
O1 C1 1.254(4) . ?
O2 C1 1.250(4) . ?
O3 C8 1.242(5) . ?
O4 C8 1.257(4) . ?
O5 C9 1.216(4) . ?
O6 C9 1.237(4) . ?
O7 C16 1.257(4) . ?
O8 C16 1.247(4) . ?
O9 C17 1.258(4) . ?
O10 C17 1.235(4) . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
C1 C2 1.487(5) 2_545 ?
C2 C3 1.373(4) . ?
C2 C7 1.397(4) . ?
C2 C1 1.487(5) 2 ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 C14 1.503(4) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(4) . ?
C6 C22 1.499(4) . ?
C7 H7 0.9300 . ?
C8 C10 1.494(4) . ?
C9 C12 1.512(5) 2 ?
C10 C11 1.373(5) . ?
C10 C15 1.396(4) . ?
C11 C12 1.403(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 C9 1.512(5) 2_545 ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(4) . ?
C15 H15 0.9300 . ?
C16 C18 1.499(5) 3_566 ?
C17 C20 1.510(4) 4_675 ?
C18 C19 1.382(4) . ?
C18 C23 1.383(4) . ?
C18 C16 1.499(5) 3_566 ?
C19 C20 1.386(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.380(4) . ?
C20 C17 1.510(4) 4_476 ?
C21 C22 1.385(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 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
O7 Zn1 O5 134.38(11) . . ?
O7 Zn1 O9 111.10(11) . . ?
O5 Zn1 O9 102.11(11) . . ?
O7 Zn1 O1 97.58(11) . . ?
O5 Zn1 O1 107.06(12) . . ?
O9 Zn1 O1 99.41(10) . . ?
O6 Zn2 O2 116.83(12) . . ?
O6 Zn2 O8 91.24(15) . . ?
O2 Zn2 O8 90.89(13) . . ?
O6 Zn2 O4 147.20(12) . . ?
O2 Zn2 O4 94.37(10) . . ?
O8 Zn2 O4 98.51(12) . . ?
O6 Zn2 O11 82.35(16) . . ?
O2 Zn2 O11 86.54(15) . . ?
O8 Zn2 O11 171.09(13) . . ?
O4 Zn2 O11 90.19(14) . . ?
O6 Zn2 O3 88.98(12) . . ?
O2 Zn2 O3 153.69(11) . . ?
O8 Zn2 O3 93.69(12) . . ?
O4 Zn2 O3 59.33(10) . . ?
O11 Zn2 O3 92.38(14) . . ?
C1 O1 Zn1 119.8(2) . . ?
C1 O2 Zn2 147.1(2) . . ?
C8 O3 Zn2 88.7(2) . . ?
C8 O4 Zn2 91.9(2) . . ?
C9 O5 Zn1 118.2(3) . . ?
C9 O6 Zn2 131.7(3) . . ?
C16 O7 Zn1 136.1(2) . . ?
C16 O8 Zn2 129.5(2) . . ?
C17 O9 Zn1 103.3(2) . . ?
Zn2 O11 H11A 94.9 . . ?
Zn2 O11 H11B 88.2 . . ?
H11A O11 H11B 105.7 . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 116.3(3) . 2_545 ?
O1 C1 C2 119.3(3) . 2_545 ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 119.5(3) . 2 ?
C7 C2 C1 121.6(3) . 2 ?
C2 C3 C4 122.2(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 C14 120.5(3) . . ?
C5 C4 C14 121.3(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 C22 119.7(3) . . ?
C7 C6 C22 121.6(3) . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O3 C8 O4 120.1(3) . . ?
O3 C8 C10 120.2(3) . . ?
O4 C8 C10 119.6(4) . . ?
O5 C9 O6 122.6(4) . . ?
O5 C9 C12 119.1(3) . 2 ?
O6 C9 C12 118.1(3) . 2 ?
C11 C10 C15 119.7(3) . . ?
C11 C10 C8 121.3(3) . . ?
C15 C10 C8 119.0(3) . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 C9 120.4(3) . 2_545 ?
C11 C12 C9 120.0(3) . 2_545 ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 C4 120.7(3) . . ?
C15 C14 C4 120.3(3) . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O8 C16 O7 125.6(3) . . ?
O8 C16 C18 117.1(3) . 3_566 ?
O7 C16 C18 117.2(3) . 3_566 ?
O10 C17 O9 122.3(3) . . ?
O10 C17 C20 119.8(4) . 4_675 ?
O9 C17 C20 117.9(3) . 4_675 ?
C19 C18 C23 119.2(3) . . ?
C19 C18 C16 120.5(3) . 3_566 ?
C23 C18 C16 120.3(3) . 3_566 ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 119.7(3) . . ?
C21 C20 C17 120.8(3) . 4_476 ?
C19 C20 C17 119.5(3) . 4_476 ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 C6 121.9(3) . . ?
C23 C22 C6 120.1(3) . . ?
C18 C23 C22 121.7(3) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?

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
O7 Zn1 O1 C1 47.5(3) . . . . ?
O5 Zn1 O1 C1 -93.6(3) . . . . ?
O9 Zn1 O1 C1 160.5(3) . . . . ?
O6 Zn2 O2 C1 13.7(6) . . . . ?
O8 Zn2 O2 C1 -78.2(5) . . . . ?
O4 Zn2 O2 C1 -176.8(5) . . . . ?
O11 Zn2 O2 C1 93.3(5) . . . . ?
O3 Zn2 O2 C1 -178.3(4) . . . . ?
O6 Zn2 O3 C8 170.3(3) . . . . ?
O2 Zn2 O3 C8 1.0(5) . . . . ?
O8 Zn2 O3 C8 -98.6(3) . . . . ?
O4 Zn2 O3 C8 -0.8(2) . . . . ?
O11 Zn2 O3 C8 88.0(3) . . . . ?
O6 Zn2 O4 C8 -15.8(4) . . . . ?
O2 Zn2 O4 C8 -178.4(3) . . . . ?
O8 Zn2 O4 C8 90.1(3) . . . . ?
O11 Zn2 O4 C8 -91.8(3) . . . . ?
O3 Zn2 O4 C8 0.8(2) . . . . ?
O7 Zn1 O5 C9 -15.4(4) . . . . ?
O9 Zn1 O5 C9 -151.9(3) . . . . ?
O1 Zn1 O5 C9 104.2(3) . . . . ?
O2 Zn2 O6 C9 37.4(5) . . . . ?
O8 Zn2 O6 C9 129.0(4) . . . . ?
O4 Zn2 O6 C9 -123.1(4) . . . . ?
O11 Zn2 O6 C9 -44.8(4) . . . . ?
O3 Zn2 O6 C9 -137.4(4) . . . . ?
O5 Zn1 O7 C16 40.1(4) . . . . ?
O9 Zn1 O7 C16 173.9(3) . . . . ?
O1 Zn1 O7 C16 -82.9(4) . . . . ?
O6 Zn2 O8 C16 -77.3(4) . . . . ?
O2 Zn2 O8 C16 39.6(3) . . . . ?
O4 Zn2 O8 C16 134.1(3) . . . . ?
O11 Zn2 O8 C16 -33.5(11) . . . . ?
O3 Zn2 O8 C16 -166.4(3) . . . . ?
O7 Zn1 O9 C17 -76.0(3) . . . . ?
O5 Zn1 O9 C17 72.1(3) . . . . ?
O1 Zn1 O9 C17 -178.0(2) . . . . ?
Zn2 O2 C1 O1 -7.3(8) . . . . ?
Zn2 O2 C1 C2 171.7(4) . . . 2_545 ?
Zn1 O1 C1 O2 27.3(5) . . . . ?
Zn1 O1 C1 C2 -151.6(3) . . . 2_545 ?
C7 C2 C3 C4 2.2(5) . . . . ?
C1 C2 C3 C4 -174.9(3) 2 . . . ?
C2 C3 C4 C5 -3.1(5) . . . . ?
C2 C3 C4 C14 175.7(3) . . . . ?
C3 C4 C5 C6 1.3(5) . . . . ?
C14 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C4 C5 C6 C22 -177.8(3) . . . . ?
C5 C6 C7 C2 -2.3(5) . . . . ?
C22 C6 C7 C2 176.9(3) . . . . ?
C3 C2 C7 C6 0.6(5) . . . . ?
C1 C2 C7 C6 177.6(3) 2 . . . ?
Zn2 O3 C8 O4 1.4(4) . . . . ?
Zn2 O3 C8 C10 -178.2(3) . . . . ?
Zn2 O4 C8 O3 -1.5(4) . . . . ?
Zn2 O4 C8 C10 178.1(3) . . . . ?
Zn1 O5 C9 O6 -7.5(6) . . . . ?
Zn1 O5 C9 C12 166.9(3) . . . 2 ?
Zn2 O6 C9 O5 -62.4(7) . . . . ?
Zn2 O6 C9 C12 123.2(4) . . . 2 ?
O3 C8 C10 C11 -174.7(4) . . . . ?
O4 C8 C10 C11 5.7(6) . . . . ?
O3 C8 C10 C15 7.4(6) . . . . ?
O4 C8 C10 C15 -172.3(4) . . . . ?
C15 C10 C11 C12 -1.9(6) . . . . ?
C8 C10 C11 C12 -179.9(4) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C10 C11 C12 C9 179.4(4) . . . 2_545 ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C9 C12 C13 C14 -177.6(3) 2_545 . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C12 C13 C14 C4 176.5(3) . . . . ?
C3 C4 C14 C13 -145.0(4) . . . . ?
C5 C4 C14 C13 33.8(5) . . . . ?
C3 C4 C14 C15 33.1(5) . . . . ?
C5 C4 C14 C15 -148.1(3) . . . . ?
C13 C14 C15 C10 1.7(5) . . . . ?
C4 C14 C15 C10 -176.5(3) . . . . ?
C11 C10 C15 C14 0.1(6) . . . . ?
C8 C10 C15 C14 178.1(3) . . . . ?
Zn2 O8 C16 O7 27.9(6) . . . . ?
Zn2 O8 C16 C18 -152.2(3) . . . 3_566 ?
Zn1 O7 C16 O8 -7.5(6) . . . . ?
Zn1 O7 C16 C18 172.5(2) . . . 3_566 ?
Zn1 O9 C17 O10 4.8(5) . . . . ?
Zn1 O9 C17 C20 -175.9(3) . . . 4_675 ?
C23 C18 C19 C20 -1.3(6) . . . . ?
C16 C18 C19 C20 175.7(3) 3_566 . . . ?
C18 C19 C20 C21 1.9(6) . . . . ?
C18 C19 C20 C17 -179.5(3) . . . 4_476 ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C17 C20 C21 C22 -179.5(3) 4_476 . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C20 C21 C22 C6 179.0(3) . . . . ?
C5 C6 C22 C21 -143.8(4) . . . . ?
C7 C6 C22 C21 37.0(5) . . . . ?
C5 C6 C22 C23 35.8(5) . . . . ?
C7 C6 C22 C23 -143.4(4) . . . . ?
C19 C18 C23 C22 -0.3(5) . . . . ?
C16 C18 C23 C22 -177.3(3) 3_566 . . . ?
C21 C22 C23 C18 1.2(5) . . . . ?
C6 C22 C23 C18 -178.4(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.003 -0.040 0.012 2337.1 359.9
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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_140913e
_database_code_depnum_ccdc_archive 'CCDC 1482127'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 Cd2 N2 O12'
_chemical_formula_weight         816.29

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           Orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   29.218(3)
_cell_length_b                   11.1912(11)
_cell_length_c                   22.9833(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7515.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2437
_cell_measurement_theta_min      3.2910
_cell_measurement_theta_max      26.7290

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7640
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20586
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6634
_reflns_number_gt                4041
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1081P)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         6634
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.2155
_refine_ls_wR_factor_gt          0.1895
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.11480(2) 0.54311(7) 0.19135(3) 0.0321(2) Uani 1 1 d . . .
Cd2 Cd 0.06184(2) 0.75361(7) 0.09348(3) 0.0357(3) Uani 1 1 d . A .
N1 N 0.1537(7) 0.1792(19) 0.1428(8) 0.142(6) Uani 1 1 d . . .
N2 N 0.010(4) 1.080(12) 0.114(3) 0.12(2) Uani 0.55(4) 1 d P A 1
N2' N 0.004(5) 1.097(14) 0.088(4) 0.12(3) Uani 0.45(4) 1 d P A 2
O1 O 0.1089(2) 0.5789(7) 0.0921(3) 0.0386(16) Uani 1 1 d . . .
O2 O 0.1790(2) 0.5480(6) 0.1199(3) 0.0437(18) Uani 1 1 d . . .
O3 O 0.1755(2) 0.5355(7) 0.2624(3) 0.0422(18) Uani 1 1 d . . .
O4 O 0.1047(2) 0.5362(7) 0.2917(3) 0.0455(19) Uani 1 1 d . . .
O5 O 0.1270(2) 0.8439(7) 0.0588(3) 0.0442(18) Uani 1 1 d . . .
O6 O 0.0748(2) 0.8035(7) -0.0049(3) 0.0449(18) Uani 1 1 d . . .
O7 O 0.0373(2) 0.5532(8) 0.1874(3) 0.056(2) Uani 1 1 d . . .
O8 O 0.0081(2) 0.6236(7) 0.1039(3) 0.052(2) Uani 1 1 d . . .
O9 O 0.1226(2) 0.7463(6) 0.2098(3) 0.0405(17) Uani 1 1 d . . .
O10 O 0.0598(2) 0.8360(8) 0.1798(3) 0.052(2) Uani 1 1 d . . .
O11 O 0.1154(4) 0.3349(10) 0.1779(4) 0.086(3) Uani 1 1 d . . .
O12 O 0.0026(4) 0.8985(11) 0.0790(6) 0.093(3) Uani 1 1 d . . .
C1 C 0.1514(3) 0.5653(9) 0.0812(4) 0.032(2) Uani 1 1 d . . .
C2 C 0.1664(3) 0.5699(8) 0.0181(4) 0.028(2) Uani 1 1 d . . .
C3 C 0.2119(3) 0.5724(8) 0.0048(4) 0.029(2) Uani 1 1 d . . .
H3 H 0.2336 0.5692 0.0343 0.035 Uiso 1 1 calc R . .
C4 C 0.2259(3) 0.5797(8) -0.0532(3) 0.025(2) Uani 1 1 d . . .
C5 C 0.1928(3) 0.5824(8) -0.0961(3) 0.027(2) Uani 1 1 d . . .
H5 H 0.2020 0.5889 -0.1347 0.033 Uiso 1 1 calc R . .
C6 C 0.1466(3) 0.5757(8) -0.0838(3) 0.025(2) Uani 1 1 d . . .
C7 C 0.1335(3) 0.5702(8) -0.0254(4) 0.030(2) Uani 1 1 d . . .
H7 H 0.1026 0.5666 -0.0156 0.036 Uiso 1 1 calc R . .
C8 C 0.1467(3) 0.5426(9) 0.3012(4) 0.037(2) Uani 1 1 d . . .
C9 C 0.1144(3) 0.8407(10) 0.0079(4) 0.038(2) Uani 1 1 d . . .
C10 C 0.1621(3) 0.5683(8) 0.3620(4) 0.030(2) Uani 1 1 d . . .
C11 C 0.1314(3) 0.5966(9) 0.4044(4) 0.033(2) Uani 1 1 d . . .
H11 H 0.1003 0.5981 0.3958 0.040 Uiso 1 1 calc R . .
C12 C 0.1465(3) 0.6239(8) 0.4617(4) 0.027(2) Uani 1 1 d . . .
C13 C 0.1916(3) 0.6143(8) 0.4735(3) 0.027(2) Uani 1 1 d . . .
H13 H 0.2012 0.6272 0.5116 0.032 Uiso 1 1 calc R . .
C14 C 0.2241(3) 0.5865(8) 0.4322(4) 0.0244(19) Uani 1 1 d . . .
C15 C 0.2084(3) 0.5584(8) 0.3763(3) 0.027(2) Uani 1 1 d . . .
H15 H 0.2291 0.5328 0.3482 0.032 Uiso 1 1 calc R . .
C16 C 0.0064(3) 0.5618(10) 0.1516(4) 0.042(3) Uani 1 1 d . . .
C17 C 0.0891(3) 0.8134(10) 0.2177(4) 0.040(3) Uani 1 1 d . . .
C18 C 0.0375(3) 0.5059(10) -0.1625(4) 0.037(2) Uani 1 1 d . . .
C19 C 0.0432(3) 0.5609(9) -0.2142(4) 0.037(2) Uani 1 1 d . . .
H19 H 0.0205 0.5564 -0.2424 0.044 Uiso 1 1 calc R . .
C20 C 0.0832(3) 0.6243(9) -0.2252(3) 0.029(2) Uani 1 1 d . . .
C21 C 0.1163(3) 0.6306(8) -0.1823(3) 0.027(2) Uani 1 1 d . . .
H21 H 0.1428 0.6746 -0.1894 0.032 Uiso 1 1 calc R . .
C22 C 0.1114(3) 0.5740(8) -0.1295(3) 0.027(2) Uani 1 1 d . . .
C23 C 0.0711(3) 0.5107(8) -0.1200(4) 0.029(2) Uani 1 1 d . . .
H23 H 0.0666 0.4713 -0.0848 0.035 Uiso 1 1 calc R . .
C24 C 0.1466(7) 0.2958(19) 0.1472(8) 0.100(5) Uani 1 1 d . . .
H24 H 0.1654 0.3485 0.1269 0.120 Uiso 1 1 calc R . .
C25 C 0.1300(10) 0.091(3) 0.1794(12) 0.200(13) Uani 1 1 d . . .
H25A H 0.1153 0.1307 0.2113 0.301 Uiso 1 1 calc R . .
H25B H 0.1519 0.0343 0.1942 0.301 Uiso 1 1 calc R . .
H25C H 0.1075 0.0496 0.1566 0.301 Uiso 1 1 calc R . .
C26 C 0.1887(10) 0.128(3) 0.1037(11) 0.202(12) Uani 1 1 d . . .
H26A H 0.1768 0.1240 0.0649 0.302 Uiso 1 1 calc R . .
H26B H 0.1966 0.0493 0.1168 0.302 Uiso 1 1 calc R . .
H26C H 0.2155 0.1779 0.1042 0.302 Uiso 1 1 calc R . .
C27 C -0.0070(12) 0.969(4) 0.1188(16) 0.096(13) Uani 0.55(4) 1 d P A 1
H27 H -0.0249 0.9461 0.1504 0.115 Uiso 0.55(4) 1 calc PR A 1
C28 C 0.0369(17) 1.121(5) 0.0640(18) 0.126(18) Uani 0.55(4) 1 d P A 1
H28A H 0.0396 1.0574 0.0362 0.190 Uiso 0.55(4) 1 calc PR A 1
H28B H 0.0668 1.1441 0.0771 0.190 Uiso 0.55(4) 1 calc PR A 1
H28C H 0.0221 1.1882 0.0461 0.190 Uiso 0.55(4) 1 calc PR A 1
C29 C -0.0005(17) 1.167(4) 0.161(2) 0.124(17) Uani 0.55(4) 1 d P A 1
H29A H -0.0176 1.1285 0.1910 0.185 Uiso 0.55(4) 1 calc PR A 1
H29B H -0.0182 1.2318 0.1449 0.185 Uiso 0.55(4) 1 calc PR A 1
H29C H 0.0277 1.1975 0.1762 0.185 Uiso 0.55(4) 1 calc PR A 1
C27' C 0.0136(13) 0.998(5) 0.0589(18) 0.087(15) Uani 0.45(4) 1 d P A 2
H27' H 0.0288 1.0030 0.0234 0.105 Uiso 0.45(4) 1 calc PR A 2
C28' C -0.0189(17) 1.096(6) 0.146(3) 0.12(2) Uani 0.45(4) 1 d P A 2
H28D H -0.0007 1.0495 0.1728 0.174 Uiso 0.45(4) 1 calc PR A 2
H28E H -0.0488 1.0607 0.1429 0.174 Uiso 0.45(4) 1 calc PR A 2
H28F H -0.0217 1.1760 0.1606 0.174 Uiso 0.45(4) 1 calc PR A 2
C29' C 0.0150(16) 1.217(6) 0.066(2) 0.117(19) Uani 0.45(4) 1 d P A 2
H29D H 0.0282 1.2099 0.0275 0.175 Uiso 0.45(4) 1 calc PR A 2
H29E H 0.0366 1.2546 0.0913 0.175 Uiso 0.45(4) 1 calc PR A 2
H29F H -0.0122 1.2648 0.0636 0.175 Uiso 0.45(4) 1 calc PR 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
Cd1 O7 2.270(7) . ?
Cd1 O1 2.323(6) . ?
Cd1 O9 2.324(7) . ?
Cd1 O4 2.326(7) . ?
Cd1 O11 2.351(11) . ?
Cd1 O3 2.413(6) . ?
Cd1 O2 2.492(6) . ?
Cd2 O8 2.155(6) . ?
Cd2 O10 2.188(7) . ?
Cd2 O5 2.298(6) . ?
Cd2 O6 2.360(6) . ?
Cd2 O1 2.391(7) . ?
Cd2 O12 2.396(11) . ?
N1 C24 1.32(2) . ?
N1 C25 1.47(3) . ?
N1 C26 1.48(3) . ?
N2 C27 1.34(13) . ?
N2 C28 1.47(11) . ?
N2 C29 1.48(12) . ?
N2' C27' 1.33(15) . ?
N2' C29' 1.47(16) . ?
N2' C28' 1.49(12) . ?
O1 C1 1.275(10) . ?
O2 C1 1.216(10) . ?
O3 C8 1.229(11) . ?
O4 C8 1.249(11) . ?
O5 C9 1.225(11) . ?
O6 C9 1.266(11) . ?
O7 C16 1.225(11) . ?
O8 C16 1.297(11) . ?
O9 C17 1.248(12) . ?
O10 C17 1.247(11) . ?
O11 C24 1.235(19) . ?
O12 C27 1.24(4) . ?
O12 C27' 1.25(5) . ?
C1 C2 1.516(11) . ?
C2 C3 1.363(11) . ?
C2 C7 1.386(12) . ?
C3 C4 1.395(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(11) . ?
C4 C14 1.503(11) 8_655 ?
C5 C6 1.381(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(11) . ?
C6 C22 1.470(11) . ?
C7 H7 0.9300 . ?
C8 C10 1.497(11) . ?
C9 C12 1.472(12) 7_575 ?
C10 C11 1.361(12) . ?
C10 C15 1.396(11) . ?
C11 C12 1.421(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(11) . ?
C12 C9 1.472(12) 7_576 ?
C13 C14 1.380(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(11) . ?
C14 C4 1.503(11) 8_656 ?
C15 H15 0.9300 . ?
C16 C18 1.512(13) 5_565 ?
C17 C20 1.495(12) 7_576 ?
C18 C19 1.347(13) . ?
C18 C23 1.386(12) . ?
C18 C16 1.512(13) 5_565 ?
C19 C20 1.390(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(11) . ?
C20 C17 1.495(12) 7_575 ?
C21 C22 1.377(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(11) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27' H27' 0.9300 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O1 83.1(2) . . ?
O7 Cd1 O9 93.2(3) . . ?
O1 Cd1 O9 91.0(2) . . ?
O7 Cd1 O4 85.1(2) . . ?
O1 Cd1 O4 165.9(2) . . ?
O9 Cd1 O4 82.2(2) . . ?
O7 Cd1 O11 93.0(4) . . ?
O1 Cd1 O11 92.4(3) . . ?
O9 Cd1 O11 173.2(3) . . ?
O4 Cd1 O11 95.6(3) . . ?
O7 Cd1 O3 139.7(2) . . ?
O1 Cd1 O3 136.5(2) . . ?
O9 Cd1 O3 80.7(2) . . ?
O4 Cd1 O3 54.7(2) . . ?
O11 Cd1 O3 92.8(3) . . ?
O7 Cd1 O2 136.3(2) . . ?
O1 Cd1 O2 53.5(2) . . ?
O9 Cd1 O2 91.5(2) . . ?
O4 Cd1 O2 138.5(2) . . ?
O11 Cd1 O2 86.0(3) . . ?
O3 Cd1 O2 83.9(2) . . ?
O8 Cd2 O10 99.4(3) . . ?
O8 Cd2 O5 160.0(3) . . ?
O10 Cd2 O5 98.7(3) . . ?
O8 Cd2 O6 112.5(2) . . ?
O10 Cd2 O6 140.6(3) . . ?
O5 Cd2 O6 55.3(2) . . ?
O8 Cd2 O1 82.5(3) . . ?
O10 Cd2 O1 111.9(2) . . ?
O5 Cd2 O1 83.0(2) . . ?
O6 Cd2 O1 95.1(2) . . ?
O8 Cd2 O12 86.9(4) . . ?
O10 Cd2 O12 79.7(4) . . ?
O5 Cd2 O12 104.6(4) . . ?
O6 Cd2 O12 79.8(4) . . ?
O1 Cd2 O12 165.4(3) . . ?
C24 N1 C25 123(2) . . ?
C24 N1 C26 122(2) . . ?
C25 N1 C26 114(2) . . ?
C27 N2 C28 123(8) . . ?
C27 N2 C29 119(8) . . ?
C28 N2 C29 118(9) . . ?
C27' N2' C29' 122(9) . . ?
C27' N2' C28' 123(10) . . ?
C29' N2' C28' 115(10) . . ?
C1 O1 Cd1 95.8(5) . . ?
C1 O1 Cd2 131.3(6) . . ?
Cd1 O1 Cd2 99.8(2) . . ?
C1 O2 Cd1 89.3(5) . . ?
C8 O3 Cd1 89.1(5) . . ?
C8 O4 Cd1 92.7(6) . . ?
C9 O5 Cd2 94.0(5) . . ?
C9 O6 Cd2 90.0(5) . . ?
C16 O7 Cd1 139.9(6) . . ?
C16 O8 Cd2 118.8(6) . . ?
C17 O9 Cd1 122.6(6) . . ?
C17 O10 Cd2 122.0(7) . . ?
C24 O11 Cd1 115.6(12) . . ?
C27 O12 C27' 76(3) . . ?
C27 O12 Cd2 119.5(17) . . ?
C27' O12 Cd2 118(2) . . ?
O2 C1 O1 121.3(8) . . ?
O2 C1 C2 121.0(8) . . ?
O1 C1 C2 117.7(7) . . ?
C3 C2 C7 121.0(8) . . ?
C3 C2 C1 119.8(8) . . ?
C7 C2 C1 119.2(7) . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 C14 121.3(7) . 8_655 ?
C3 C4 C14 120.1(7) . 8_655 ?
C4 C5 C6 122.3(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 117.9(7) . . ?
C5 C6 C22 122.5(7) . . ?
C7 C6 C22 119.6(7) . . ?
C2 C7 C6 120.0(8) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 123.0(8) . . ?
O3 C8 C10 118.9(8) . . ?
O4 C8 C10 118.1(8) . . ?
O5 C9 O6 120.4(8) . . ?
O5 C9 C12 119.4(8) . 7_575 ?
O6 C9 C12 120.1(8) . 7_575 ?
C11 C10 C15 119.2(8) . . ?
C11 C10 C8 121.0(8) . . ?
C15 C10 C8 119.8(7) . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.2(8) . . ?
C13 C12 C9 119.7(8) . 7_576 ?
C11 C12 C9 122.0(7) . 7_576 ?
C12 C13 C14 123.4(8) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C13 C14 C15 117.2(7) . . ?
C13 C14 C4 121.8(7) . 8_656 ?
C15 C14 C4 120.8(7) . 8_656 ?
C10 C15 C14 121.0(8) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
O7 C16 O8 125.6(9) . . ?
O7 C16 C18 118.3(9) . 5_565 ?
O8 C16 C18 116.1(8) . 5_565 ?
O10 C17 O9 124.0(9) . . ?
O10 C17 C20 116.1(9) . 7_576 ?
O9 C17 C20 119.9(9) . 7_576 ?
C19 C18 C23 121.1(8) . . ?
C19 C18 C16 118.7(8) . 5_565 ?
C23 C18 C16 120.2(8) . 5_565 ?
C18 C19 C20 119.9(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 118.9(8) . . ?
C21 C20 C17 121.4(8) . 7_575 ?
C19 C20 C17 119.6(8) . 7_575 ?
C22 C21 C20 122.2(8) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 117.4(7) . . ?
C21 C22 C6 123.5(7) . . ?
C23 C22 C6 119.1(7) . . ?
C18 C23 C22 120.5(8) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
O11 C24 N1 120.4(18) . . ?
O11 C24 H24 119.8 . . ?
N1 C24 H24 119.8 . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C27 N2 117(5) . . ?
O12 C27 H27 121.7 . . ?
N2 C27 H27 121.7 . . ?
O12 C27' N2' 120(6) . . ?
O12 C27' H27' 119.9 . . ?
N2' C27' H27' 119.9 . . ?
N2' C28' H28D 109.5 . . ?
N2' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
N2' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
N2' C29' H29D 109.5 . . ?
N2' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
N2' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Cd1 O1 C1 -173.7(6) . . . . ?
O9 Cd1 O1 C1 93.2(6) . . . . ?
O4 Cd1 O1 C1 153.9(9) . . . . ?
O11 Cd1 O1 C1 -81.0(6) . . . . ?
O3 Cd1 O1 C1 15.6(7) . . . . ?
O2 Cd1 O1 C1 2.1(5) . . . . ?
O7 Cd1 O1 Cd2 52.6(3) . . . . ?
O9 Cd1 O1 Cd2 -40.5(2) . . . . ?
O4 Cd1 O1 Cd2 20.2(11) . . . . ?
O11 Cd1 O1 Cd2 145.3(3) . . . . ?
O3 Cd1 O1 Cd2 -118.1(3) . . . . ?
O2 Cd1 O1 Cd2 -131.6(3) . . . . ?
O8 Cd2 O1 C1 172.1(7) . . . . ?
O10 Cd2 O1 C1 -90.7(7) . . . . ?
O5 Cd2 O1 C1 5.9(7) . . . . ?
O6 Cd2 O1 C1 60.0(7) . . . . ?
O12 Cd2 O1 C1 128.4(16) . . . . ?
O8 Cd2 O1 Cd1 -81.2(3) . . . . ?
O10 Cd2 O1 Cd1 16.0(3) . . . . ?
O5 Cd2 O1 Cd1 112.6(2) . . . . ?
O6 Cd2 O1 Cd1 166.7(2) . . . . ?
O12 Cd2 O1 Cd1 -124.9(16) . . . . ?
O7 Cd1 O2 C1 3.7(8) . . . . ?
O1 Cd1 O2 C1 -2.2(6) . . . . ?
O9 Cd1 O2 C1 -92.5(6) . . . . ?
O4 Cd1 O2 C1 -172.2(6) . . . . ?
O11 Cd1 O2 C1 93.8(6) . . . . ?
O3 Cd1 O2 C1 -173.0(6) . . . . ?
O7 Cd1 O3 C8 -1.7(8) . . . . ?
O1 Cd1 O3 C8 164.0(6) . . . . ?
O9 Cd1 O3 C8 82.3(6) . . . . ?
O4 Cd1 O3 C8 -4.6(6) . . . . ?
O11 Cd1 O3 C8 -99.5(7) . . . . ?
O2 Cd1 O3 C8 174.8(7) . . . . ?
O7 Cd1 O4 C8 -173.6(7) . . . . ?
O1 Cd1 O4 C8 -141.3(9) . . . . ?
O9 Cd1 O4 C8 -79.7(6) . . . . ?
O11 Cd1 O4 C8 93.9(7) . . . . ?
O3 Cd1 O4 C8 4.5(6) . . . . ?
O2 Cd1 O4 C8 3.6(8) . . . . ?
O8 Cd2 O5 C9 54.5(10) . . . . ?
O10 Cd2 O5 C9 -150.5(6) . . . . ?
O6 Cd2 O5 C9 -2.8(6) . . . . ?
O1 Cd2 O5 C9 98.3(6) . . . . ?
O12 Cd2 O5 C9 -69.0(7) . . . . ?
O8 Cd2 O6 C9 -159.1(6) . . . . ?
O10 Cd2 O6 C9 59.1(8) . . . . ?
O5 Cd2 O6 C9 2.7(6) . . . . ?
O1 Cd2 O6 C9 -75.2(6) . . . . ?
O12 Cd2 O6 C9 118.6(7) . . . . ?
O1 Cd1 O7 C16 6.1(12) . . . . ?
O9 Cd1 O7 C16 96.7(13) . . . . ?
O4 Cd1 O7 C16 178.6(13) . . . . ?
O11 Cd1 O7 C16 -86.0(13) . . . . ?
O3 Cd1 O7 C16 176.2(11) . . . . ?
O2 Cd1 O7 C16 1.2(14) . . . . ?
O10 Cd2 O8 C16 -44.1(8) . . . . ?
O5 Cd2 O8 C16 110.8(9) . . . . ?
O6 Cd2 O8 C16 159.3(7) . . . . ?
O1 Cd2 O8 C16 66.9(8) . . . . ?
O12 Cd2 O8 C16 -123.1(8) . . . . ?
O7 Cd1 O9 C17 4.9(7) . . . . ?
O1 Cd1 O9 C17 88.0(7) . . . . ?
O4 Cd1 O9 C17 -79.6(7) . . . . ?
O11 Cd1 O9 C17 -151(2) . . . . ?
O3 Cd1 O9 C17 -134.9(7) . . . . ?
O2 Cd1 O9 C17 141.5(7) . . . . ?
O8 Cd2 O10 C17 103.7(8) . . . . ?
O5 Cd2 O10 C17 -67.8(8) . . . . ?
O6 Cd2 O10 C17 -111.7(8) . . . . ?
O1 Cd2 O10 C17 18.1(9) . . . . ?
O12 Cd2 O10 C17 -171.2(9) . . . . ?
O7 Cd1 O11 C24 142.1(12) . . . . ?
O1 Cd1 O11 C24 58.9(12) . . . . ?
O9 Cd1 O11 C24 -62(3) . . . . ?
O4 Cd1 O11 C24 -132.6(12) . . . . ?
O3 Cd1 O11 C24 -77.8(12) . . . . ?
O2 Cd1 O11 C24 5.8(12) . . . . ?
O8 Cd2 O12 C27 104(2) . . . . ?
O10 Cd2 O12 C27 4(2) . . . . ?
O5 Cd2 O12 C27 -93(2) . . . . ?
O6 Cd2 O12 C27 -142(2) . . . . ?
O1 Cd2 O12 C27 147(2) . . . . ?
O8 Cd2 O12 C27' -167(2) . . . . ?
O10 Cd2 O12 C27' 93(2) . . . . ?
O5 Cd2 O12 C27' -3(2) . . . . ?
O6 Cd2 O12 C27' -53(2) . . . . ?
O1 Cd2 O12 C27' -123(3) . . . . ?
Cd1 O2 C1 O1 3.8(10) . . . . ?
Cd1 O2 C1 C2 -175.4(8) . . . . ?
Cd1 O1 C1 O2 -4.1(10) . . . . ?
Cd2 O1 C1 O2 104.3(10) . . . . ?
Cd1 O1 C1 C2 175.1(7) . . . . ?
Cd2 O1 C1 C2 -76.4(10) . . . . ?
O2 C1 C2 C3 -9.8(14) . . . . ?
O1 C1 C2 C3 171.0(9) . . . . ?
O2 C1 C2 C7 169.5(9) . . . . ?
O1 C1 C2 C7 -9.8(13) . . . . ?
C7 C2 C3 C4 2.4(14) . . . . ?
C1 C2 C3 C4 -178.4(8) . . . . ?
C2 C3 C4 C5 -1.0(14) . . . . ?
C2 C3 C4 C14 178.0(8) . . . 8_655 ?
C3 C4 C5 C6 -1.3(14) . . . . ?
C14 C4 C5 C6 179.7(9) 8_655 . . . ?
C4 C5 C6 C7 2.2(14) . . . . ?
C4 C5 C6 C22 -177.6(9) . . . . ?
C3 C2 C7 C6 -1.5(14) . . . . ?
C1 C2 C7 C6 179.3(8) . . . . ?
C5 C6 C7 C2 -0.8(14) . . . . ?
C22 C6 C7 C2 179.0(9) . . . . ?
Cd1 O3 C8 O4 8.3(11) . . . . ?
Cd1 O3 C8 C10 -167.4(8) . . . . ?
Cd1 O4 C8 O3 -8.6(11) . . . . ?
Cd1 O4 C8 C10 167.1(8) . . . . ?
Cd2 O5 C9 O6 5.0(11) . . . . ?
Cd2 O5 C9 C12 -172.7(8) . . . 7_575 ?
Cd2 O6 C9 O5 -4.8(11) . . . . ?
Cd2 O6 C9 C12 172.8(9) . . . 7_575 ?
O3 C8 C10 C11 169.0(10) . . . . ?
O4 C8 C10 C11 -6.9(15) . . . . ?
O3 C8 C10 C15 -13.7(15) . . . . ?
O4 C8 C10 C15 170.4(9) . . . . ?
C15 C10 C11 C12 4.3(15) . . . . ?
C8 C10 C11 C12 -178.4(9) . . . . ?
C10 C11 C12 C13 -3.7(14) . . . . ?
C10 C11 C12 C9 177.6(9) . . . 7_576 ?
C11 C12 C13 C14 4.1(14) . . . . ?
C9 C12 C13 C14 -177.2(9) 7_576 . . . ?
C12 C13 C14 C15 -4.9(14) . . . . ?
C12 C13 C14 C4 178.4(9) . . . 8_656 ?
C11 C10 C15 C14 -5.2(14) . . . . ?
C8 C10 C15 C14 177.4(8) . . . . ?
C13 C14 C15 C10 5.4(13) . . . . ?
C4 C14 C15 C10 -177.9(8) 8_656 . . . ?
Cd1 O7 C16 O8 -36(2) . . . . ?
Cd1 O7 C16 C18 143.1(9) . . . 5_565 ?
Cd2 O8 C16 O7 -14.6(15) . . . . ?
Cd2 O8 C16 C18 166.2(7) . . . 5_565 ?
Cd2 O10 C17 O9 2.5(15) . . . . ?
Cd2 O10 C17 C20 -179.6(6) . . . 7_576 ?
Cd1 O9 C17 O10 -64.8(13) . . . . ?
Cd1 O9 C17 C20 117.4(8) . . . 7_576 ?
C23 C18 C19 C20 -0.5(16) . . . . ?
C16 C18 C19 C20 179.6(9) 5_565 . . . ?
C18 C19 C20 C21 -0.6(15) . . . . ?
C18 C19 C20 C17 -179.1(10) . . . 7_575 ?
C19 C20 C21 C22 1.4(15) . . . . ?
C17 C20 C21 C22 179.9(9) 7_575 . . . ?
C20 C21 C22 C23 -1.1(14) . . . . ?
C20 C21 C22 C6 178.0(9) . . . . ?
C5 C6 C22 C21 -31.0(15) . . . . ?
C7 C6 C22 C21 149.2(9) . . . . ?
C5 C6 C22 C23 148.1(9) . . . . ?
C7 C6 C22 C23 -31.7(13) . . . . ?
C19 C18 C23 C22 0.8(16) . . . . ?
C16 C18 C23 C22 -179.3(9) 5_565 . . . ?
C21 C22 C23 C18 0.0(14) . . . . ?
C6 C22 C23 C18 -179.1(9) . . . . ?
Cd1 O11 C24 N1 171.4(14) . . . . ?
C25 N1 C24 O11 -9(3) . . . . ?
C26 N1 C24 O11 176(2) . . . . ?
C27' O12 C27 N2 -13(5) . . . . ?
Cd2 O12 C27 N2 102(5) . . . . ?
C28 N2 C27 O12 2(9) . . . . ?
C29 N2 C27 O12 -179(5) . . . . ?
C27 O12 C27' N2' -7(7) . . . . ?
Cd2 O12 C27' N2' -123(7) . . . . ?
C29' N2' C27' O12 -179(6) . . . . ?
C28' N2' C27' O12 3(12) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.001 -0.004 0.500 1221.5 123.7
2 0.302 0.158 1.000 1222.0 123.2
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.161
####################################################################### 
# 
# 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_141218a
_database_code_depnum_ccdc_archive 'CCDC 1482128'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H50 N4 O24 Zn3'
_chemical_formula_weight         1359.11

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

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

_cell_length_a                   28.166(3)
_cell_length_b                   28.166(3)
_cell_length_c                   9.7199(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7711.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5938
_cell_measurement_theta_min      2.287
_cell_measurement_theta_max      28.097

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18788
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3416
_reflns_number_gt                2965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1194P)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   0.03(3)
_refine_ls_number_reflns         3416
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1664
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Zn1 Zn 0.0000 0.5000 0.7500 0.0232(3) Uani 1 4 d S . .
Zn2 Zn 0.12032(3) 0.2500 0.1250 0.0265(3) Uani 1 2 d S . .
O1 O -0.01411(14) 0.43865(13) 0.6638(5) 0.0382(10) Uani 1 1 d . . .
O2 O 0.04323(19) 0.44520(17) 0.5104(6) 0.0635(16) Uani 1 1 d . . .
O3 O 0.09461(15) 0.30062(15) 0.2538(5) 0.0413(10) Uani 1 1 d . . .
O4 O 0.0575(2) 0.23396(17) 0.2848(6) 0.0652(16) Uani 1 1 d . . .
O5 O 0.16288(15) 0.20542(14) 0.2282(5) 0.0419(11) Uani 1 1 d . . .
O6 O 0.21385(18) 0.25602(16) 0.3127(7) 0.0715(18) Uani 1 1 d . . .
H6A H 0.2398 0.2557 0.3508 0.01(3) Uiso 0.50 1 calc PR . .
C1 C 0.01261(19) 0.4227(2) 0.5726(6) 0.0320(13) Uani 1 1 d . . .
C2 C 0.0626(2) 0.2763(2) 0.3111(7) 0.0375(14) Uani 1 1 d . . .
C3 C 0.0056(2) 0.37093(18) 0.5317(6) 0.0300(12) Uani 1 1 d . . .
C4 C 0.03594(19) 0.3492(2) 0.4465(7) 0.0330(13) Uani 1 1 d . . .
H4 H 0.0615 0.3661 0.4107 0.033(16) Uiso 1 1 calc R . .
C5 C 0.02989(19) 0.3011(2) 0.4102(7) 0.0329(14) Uani 1 1 d . . .
C6 C -0.00760(19) 0.27617(18) 0.4665(6) 0.0293(13) Uani 1 1 d . . .
H6 H -0.0107 0.2439 0.4486 0.06(2) Uiso 1 1 calc R . .
C7 C -0.04076(19) 0.29871(19) 0.5493(6) 0.0284(12) Uani 1 1 d . . .
C8 C -0.03431(19) 0.34574(19) 0.5838(6) 0.0286(12) Uani 1 1 d . . .
H8 H -0.0560 0.3609 0.6410 0.06(2) Uiso 1 1 calc R . .
C9 C 0.1998(2) 0.2136(2) 0.2932(7) 0.0390(15) Uani 1 1 d . . .
C10 C -0.17137(18) 0.27305(19) 0.5920(6) 0.0308(13) Uani 1 1 d . . .
C11 C -0.12822(18) 0.29283(18) 0.5641(6) 0.0287(12) Uani 1 1 d . . .
H11 H -0.1278 0.3222 0.5202 0.08(3) Uiso 1 1 calc R . .
C12 C -0.08473(19) 0.27221(18) 0.5965(6) 0.0275(12) Uani 1 1 d . . .
N1 N 0.3940(3) 0.5208(3) 0.2242(10) 0.080(2) Uani 1 1 d . . .
H1A H 0.3866 0.5408 0.1553 0.07(3) Uiso 1 1 calc R . .
H1B H 0.4208 0.5054 0.2007 0.07(3) Uiso 1 1 calc R . .
C13 C 0.4024(5) 0.5482(5) 0.3510(12) 0.110(4) Uani 1 1 d . . .
H13A H 0.3745 0.5663 0.3731 0.05(2) Uiso 1 1 calc R . .
H13B H 0.4287 0.5694 0.3372 0.12(5) Uiso 1 1 calc R . .
H13C H 0.4095 0.5269 0.4252 0.08(3) Uiso 1 1 calc R . .
C14 C 0.3557(4) 0.4865(4) 0.241(2) 0.124(6) Uani 1 1 d . . .
H14A H 0.3303 0.5008 0.2920 0.13(5) Uiso 1 1 calc R . .
H14B H 0.3674 0.4593 0.2899 0.06(2) Uiso 1 1 calc R . .
H14C H 0.3444 0.4769 0.1522 0.15(7) Uiso 1 1 calc R . .


_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
Zn1 O1 1.961(4) 2_565 ?
Zn1 O1 1.961(4) . ?
Zn1 O1 1.961(4) 11_456 ?
Zn1 O1 1.961(4) 12_556 ?
Zn2 O5 2.005(4) 14_454 ?
Zn2 O5 2.005(4) . ?
Zn2 O3 2.031(4) . ?
Zn2 O3 2.031(4) 14_454 ?
Zn2 O4 2.397(5) 14_454 ?
Zn2 O4 2.397(5) . ?
Zn2 C2 2.542(6) 14_454 ?
O1 C1 1.247(7) . ?
O2 C1 1.229(7) . ?
O3 C2 1.260(8) . ?
O4 C2 1.229(7) . ?
O5 C9 1.239(7) . ?
O6 C9 1.274(8) . ?
O6 H6A 0.8200 . ?
C1 C3 1.524(7) . ?
C2 C5 1.505(8) . ?
C3 C4 1.340(8) . ?
C3 C8 1.422(8) . ?
C4 C5 1.410(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(8) . ?
C6 C7 1.387(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(8) . ?
C7 C12 1.517(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.490(8) 7_554 ?
C10 C11 1.364(7) . ?
C10 C10 1.448(10) 14_455 ?
C10 C9 1.490(8) 15_454 ?
C11 C12 1.392(7) . ?
C11 H11 0.9300 . ?
C12 C12 1.368(11) 14_455 ?
N1 C14 1.455(14) . ?
N1 C13 1.474(14) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 129.4(3) 2_565 . ?
O1 Zn1 O1 100.52(10) 2_565 11_456 ?
O1 Zn1 O1 100.52(10) . 11_456 ?
O1 Zn1 O1 100.52(10) 2_565 12_556 ?
O1 Zn1 O1 100.52(10) . 12_556 ?
O1 Zn1 O1 129.4(3) 11_456 12_556 ?
O5 Zn2 O5 106.6(2) 14_454 . ?
O5 Zn2 O3 94.71(18) 14_454 . ?
O5 Zn2 O3 110.14(19) . . ?
O5 Zn2 O3 110.14(19) 14_454 14_454 ?
O5 Zn2 O3 94.71(18) . 14_454 ?
O3 Zn2 O3 138.2(3) . 14_454 ?
O5 Zn2 O4 89.96(19) 14_454 14_454 ?
O5 Zn2 O4 152.06(16) . 14_454 ?
O3 Zn2 O4 90.23(19) . 14_454 ?
O3 Zn2 O4 57.98(17) 14_454 14_454 ?
O5 Zn2 O4 152.06(16) 14_454 . ?
O5 Zn2 O4 89.96(19) . . ?
O3 Zn2 O4 57.98(17) . . ?
O3 Zn2 O4 90.23(19) 14_454 . ?
O4 Zn2 O4 84.9(3) 14_454 . ?
O5 Zn2 C2 102.1(2) 14_454 14_454 ?
O5 Zn2 C2 123.74(19) . 14_454 ?
O3 Zn2 C2 114.6(2) . 14_454 ?
O3 Zn2 C2 29.37(19) 14_454 14_454 ?
O4 Zn2 C2 28.63(17) 14_454 14_454 ?
O4 Zn2 C2 86.2(2) . 14_454 ?
C1 O1 Zn1 120.0(4) . . ?
C2 O3 Zn2 98.4(4) . . ?
C2 O4 Zn2 82.2(4) . . ?
C9 O5 Zn2 129.9(4) . . ?
C9 O6 H6A 109.5 . . ?
O2 C1 O1 125.9(6) . . ?
O2 C1 C3 117.2(5) . . ?
O1 C1 C3 116.9(5) . . ?
O4 C2 O3 121.3(6) . . ?
O4 C2 C5 120.7(6) . . ?
O3 C2 C5 118.0(5) . . ?
C4 C3 C8 119.8(5) . . ?
C4 C3 C1 121.1(5) . . ?
C8 C3 C1 119.2(5) . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 C2 119.2(5) . . ?
C4 C5 C2 122.1(5) . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 C12 120.4(5) . . ?
C6 C7 C12 120.0(5) . . ?
C7 C8 C3 119.8(5) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
O5 C9 O6 120.7(6) . . ?
O5 C9 C10 116.5(6) . 7_554 ?
O6 C9 C10 122.8(5) . 7_554 ?
C11 C10 C10 117.0(3) . 14_455 ?
C11 C10 C9 116.0(5) . 15_454 ?
C10 C10 C9 126.9(3) 14_455 15_454 ?
C10 C11 C12 124.6(5) . . ?
C10 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C12 C12 C11 118.3(3) 14_455 . ?
C12 C12 C7 124.9(3) 14_455 . ?
C11 C12 C7 116.4(5) . . ?
C14 N1 C13 111.9(13) . . ?
C14 N1 H1A 109.2 . . ?
C13 N1 H1A 109.2 . . ?
C14 N1 H1B 109.2 . . ?
C13 N1 H1B 109.2 . . ?
H1A N1 H1B 107.9 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 O1 C1 50.6(4) 2_565 . . . ?
O1 Zn1 O1 C1 163.7(5) 11_456 . . . ?
O1 Zn1 O1 C1 -62.6(4) 12_556 . . . ?
O5 Zn2 O3 C2 171.9(4) 14_454 . . . ?
O5 Zn2 O3 C2 -78.6(4) . . . . ?
O3 Zn2 O3 C2 44.2(3) 14_454 . . . ?
O4 Zn2 O3 C2 81.9(4) 14_454 . . . ?
O4 Zn2 O3 C2 -1.9(4) . . . . ?
C2 Zn2 O3 C2 66.3(5) 14_454 . . . ?
O5 Zn2 O4 C2 -11.4(8) 14_454 . . . ?
O5 Zn2 O4 C2 115.9(5) . . . . ?
O3 Zn2 O4 C2 1.9(4) . . . . ?
O3 Zn2 O4 C2 -149.4(5) 14_454 . . . ?
O4 Zn2 O4 C2 -91.6(5) 14_454 . . . ?
C2 Zn2 O4 C2 -120.2(5) 14_454 . . . ?
O5 Zn2 O5 C9 42.1(5) 14_454 . . . ?
O3 Zn2 O5 C9 -59.5(6) . . . . ?
O3 Zn2 O5 C9 154.7(6) 14_454 . . . ?
O4 Zn2 O5 C9 166.1(6) 14_454 . . . ?
O4 Zn2 O5 C9 -115.1(6) . . . . ?
C2 Zn2 O5 C9 159.5(6) 14_454 . . . ?
Zn1 O1 C1 O2 -14.3(9) . . . . ?
Zn1 O1 C1 C3 167.7(4) . . . . ?
Zn2 O4 C2 O3 -3.1(6) . . . . ?
Zn2 O4 C2 C5 175.2(6) . . . . ?
Zn2 O3 C2 O4 3.7(8) . . . . ?
Zn2 O3 C2 C5 -174.6(5) . . . . ?
O2 C1 C3 C4 9.5(9) . . . . ?
O1 C1 C3 C4 -172.3(5) . . . . ?
O2 C1 C3 C8 -169.7(6) . . . . ?
O1 C1 C3 C8 8.5(8) . . . . ?
C8 C3 C4 C5 -1.8(9) . . . . ?
C1 C3 C4 C5 179.0(6) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C3 C4 C5 C2 178.0(6) . . . . ?
O4 C2 C5 C6 -3.1(10) . . . . ?
O3 C2 C5 C6 175.2(6) . . . . ?
O4 C2 C5 C4 177.6(7) . . . . ?
O3 C2 C5 C4 -4.1(9) . . . . ?
C4 C5 C6 C7 4.6(9) . . . . ?
C2 C5 C6 C7 -174.7(5) . . . . ?
C5 C6 C7 C8 -4.7(9) . . . . ?
C5 C6 C7 C12 172.9(5) . . . . ?
C6 C7 C8 C3 1.5(9) . . . . ?
C12 C7 C8 C3 -176.1(5) . . . . ?
C4 C3 C8 C7 1.8(9) . . . . ?
C1 C3 C8 C7 -179.1(5) . . . . ?
Zn2 O5 C9 O6 6.5(11) . . . . ?
Zn2 O5 C9 C10 -171.6(4) . . . 7_554 ?
C10 C10 C11 C12 -1.1(10) 14_455 . . . ?
C9 C10 C11 C12 -177.5(6) 15_454 . . . ?
C10 C11 C12 C12 3.9(10) . . . 14_455 ?
C10 C11 C12 C7 176.6(6) . . . . ?
C8 C7 C12 C12 -133.9(8) . . . 14_455 ?
C6 C7 C12 C12 48.6(10) . . . 14_455 ?
C8 C7 C12 C11 53.9(8) . . . . ?
C6 C7 C12 C11 -123.6(6) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 16.9 0.6
2 0.000 0.500 0.250 16.9 2.9
3 0.250 0.750 0.117 643.5 61.0
4 0.250 0.250 0.648 643.5 61.7
5 0.500 0.000 0.750 16.9 2.9
6 0.500 0.500 0.500 16.9 0.6
7 0.750 0.250 0.617 643.5 61.0
8 0.750 0.750 0.148 643.5 61.7
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_141217g
_database_code_depnum_ccdc_archive 'CCDC 1482129'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H64 Cd3 N6 O24'
_chemical_formula_weight         1590.37

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d

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

_cell_length_a                   29.220(2)
_cell_length_b                   29.220(2)
_cell_length_c                   9.3882(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8015.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4202
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      20.12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20116
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3544
_reflns_number_gt                2600
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_number_reflns         3544
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 0.5000 0.0000 0.7500 0.0516(3) Uani 1 4 d S . .
Cd2 Cd 0.35563(2) 0.2500 0.1250 0.0461(2) Uani 1 2 d S . .
N1 N 0.7500 0.1924(14) 0.8750 0.250(14) Uani 1 2 d S . .
H1A H 0.7533 0.2035 0.7862 0.300 Uiso 0.50 1 d PR . .
H1B H 0.7725 0.2035 0.9305 0.300 Uiso 0.50 1 d PR . .
N2 N 0.4342(10) 0.3594(9) 0.261(4) 0.268(12) Uani 1 1 d . . .
H2A H 0.4425 0.3298 0.2543 0.321 Uiso 1 1 calc R . .
H2B H 0.4114 0.3642 0.1982 0.321 Uiso 1 1 calc R . .
O1 O 0.5123(2) 0.0668(2) 0.6578(8) 0.086(2) Uani 1 1 d . . .
O2 O 0.4526(3) 0.0568(2) 0.5223(12) 0.114(3) Uani 1 1 d . . .
O3 O 0.3894(2) 0.19435(19) 0.2644(8) 0.0734(17) Uani 1 1 d . . .
O4 O 0.4214(2) 0.2607(2) 0.2945(7) 0.084(2) Uani 1 1 d . . .
O5 O 0.6897(5) 0.1735(6) 0.456(2) 0.094(5) Uani 0.50 1 d P A 1
O6 O 0.7285(4) 0.2245(6) 0.5752(19) 0.101(5) Uani 0.50 1 d P . 1
O5' O 0.7080(5) 0.1733(6) 0.581(2) 0.094(5) Uani 0.50 1 d P A 2
O6' O 0.7064(6) 0.2145(6) 0.406(2) 0.104(5) Uani 0.50 1 d P A 2
C1 C 0.4818(3) 0.0810(3) 0.5748(11) 0.066(3) Uani 1 1 d . . .
C2 C 0.4190(3) 0.2194(3) 0.3181(9) 0.061(2) Uani 1 1 d . . .
C3 C 0.4846(3) 0.1311(2) 0.5321(10) 0.057(2) Uani 1 1 d . . .
C4 C 0.4522(3) 0.1506(3) 0.4491(9) 0.058(2) Uani 1 1 d . . .
H4 H 0.4283 0.1328 0.4138 0.070 Uiso 1 1 calc R . .
C5 C 0.4541(3) 0.1974(2) 0.4156(8) 0.0518(19) Uani 1 1 d . . .
C6 C 0.4903(3) 0.2233(2) 0.4658(9) 0.054(2) Uani 1 1 d . . .
H6 H 0.4920 0.2544 0.4447 0.065 Uiso 1 1 calc R . .
C7 C 0.5237(3) 0.2032(3) 0.5463(9) 0.056(2) Uani 1 1 d . . .
C8 C 0.5206(3) 0.1563(3) 0.5796(9) 0.060(2) Uani 1 1 d . . .
H8 H 0.5432 0.1426 0.6344 0.072 Uiso 1 1 calc R . .
C9 C 0.6891(3) 0.2054(4) 0.5307(14) 0.072(3) Uani 1 1 d . . .
C10 C 0.6508(3) 0.2303(2) 0.5899(11) 0.063(2) Uani 1 1 d . . .
C11 C 0.6071(3) 0.2109(3) 0.5518(10) 0.062(2) Uani 1 1 d . . .
H11 H 0.6070 0.1843 0.4973 0.075 Uiso 1 1 calc R A .
C12 C 0.5669(3) 0.2287(2) 0.5900(9) 0.054(2) Uani 1 1 d . . .
C13 C 0.7500 0.1414(14) 0.8750 0.233(15) Uani 1 2 d S . .
H13A H 0.7785 0.1304 0.9129 0.350 Uiso 0.50 1 calc PR . .
H13B H 0.7463 0.1304 0.7793 0.350 Uiso 0.50 1 calc PR . .
H13C H 0.7252 0.1304 0.9328 0.350 Uiso 0.50 1 calc PR . .
C14 C 0.703(2) 0.204(2) 0.930(7) 0.25(3) Uani 0.50 1 d P . .
H14A H 0.6934 0.2329 0.8923 0.374 Uiso 0.50 1 calc PR . .
H14B H 0.7036 0.2055 1.0323 0.374 Uiso 0.50 1 calc PR . .
H14C H 0.6817 0.1807 0.9011 0.374 Uiso 0.50 1 calc PR . .
C15 C 0.4163(10) 0.3677(9) 0.406(4) 0.243(14) Uani 1 1 d . . .
H15A H 0.4405 0.3638 0.4742 0.364 Uiso 1 1 calc R . .
H15B H 0.3922 0.3463 0.4262 0.364 Uiso 1 1 calc R . .
H15C H 0.4046 0.3983 0.4122 0.364 Uiso 1 1 calc R . .
C16 C 0.4731(9) 0.3877(12) 0.221(4) 0.288(17) Uani 1 1 d . . .
H16A H 0.4709 0.4169 0.2674 0.431 Uiso 1 1 calc R . .
H16B H 0.4729 0.3922 0.1192 0.431 Uiso 1 1 calc R . .
H16C H 0.5010 0.3728 0.2482 0.431 Uiso 1 1 calc R . .


_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 2.166(6) 11_556 ?
Cd1 O1 2.166(6) 2_655 ?
Cd1 O1 2.166(6) . ?
Cd1 O1 2.166(6) 12_546 ?
Cd2 O5 2.101(15) 12_545 ?
Cd2 O5 2.101(15) 7_564 ?
Cd2 O3 2.309(6) 14_454 ?
Cd2 O3 2.309(6) . ?
Cd2 O6' 2.431(13) 12_545 ?
Cd2 O6' 2.431(13) 7_564 ?
Cd2 O5' 2.444(16) 12_545 ?
Cd2 O5' 2.444(16) 7_564 ?
Cd2 O4 2.514(6) . ?
Cd2 O4 2.514(6) 14_454 ?
Cd2 C2 2.741(9) 14_454 ?
N1 C13 1.49(4) . ?
N1 C14 1.51(6) 5_656 ?
N1 C14 1.51(6) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C16 1.46(3) . ?
N2 C15 1.48(3) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
O1 C1 1.256(10) . ?
O2 C1 1.213(11) . ?
O3 C2 1.239(10) . ?
O4 C2 1.229(10) . ?
O5 C9 1.165(17) . ?
O5 Cd2 2.101(15) 11 ?
O6 C9 1.347(18) . ?
O6 O6 1.76(3) 14_455 ?
O5' C9 1.187(18) . ?
O5' Cd2 2.444(16) 11 ?
O6' C9 1.30(2) . ?
O6' Cd2 2.431(13) 11 ?
C1 C3 1.520(11) . ?
C2 C5 1.517(11) . ?
C3 C4 1.352(11) . ?
C3 C8 1.359(11) . ?
C4 C5 1.406(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(10) . ?
C6 C7 1.367(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.408(10) . ?
C7 C12 1.522(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.446(12) . ?
C10 C10 1.327(15) 14_455 ?
C10 C11 1.441(11) . ?
C11 C12 1.335(10) . ?
C11 H11 0.9300 . ?
C12 C12 1.406(14) 14_455 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 99.20(16) 11_556 2_655 ?
O1 Cd1 O1 99.20(16) 11_556 . ?
O1 Cd1 O1 132.9(4) 2_655 . ?
O1 Cd1 O1 132.9(4) 11_556 12_546 ?
O1 Cd1 O1 99.20(16) 2_655 12_546 ?
O1 Cd1 O1 99.20(16) . 12_546 ?
O5 Cd2 O5 132.1(10) 12_545 7_564 ?
O5 Cd2 O3 124.0(7) 12_545 14_454 ?
O5 Cd2 O3 77.8(5) 7_564 14_454 ?
O5 Cd2 O3 77.8(5) 12_545 . ?
O5 Cd2 O3 124.0(7) 7_564 . ?
O3 Cd2 O3 129.4(3) 14_454 . ?
O5 Cd2 O6' 34.4(6) 12_545 12_545 ?
O5 Cd2 O6' 98.1(7) 7_564 12_545 ?
O3 Cd2 O6' 131.4(5) 14_454 12_545 ?
O3 Cd2 O6' 93.4(5) . 12_545 ?
O5 Cd2 O6' 98.1(7) 12_545 7_564 ?
O5 Cd2 O6' 34.4(6) 7_564 7_564 ?
O3 Cd2 O6' 93.4(5) 14_454 7_564 ?
O3 Cd2 O6' 131.4(5) . 7_564 ?
O6' Cd2 O6' 65.1(9) 12_545 7_564 ?
O5 Cd2 O5' 31.9(6) 12_545 12_545 ?
O5 Cd2 O5' 124.6(6) 7_564 12_545 ?
O3 Cd2 O5' 93.0(5) 14_454 12_545 ?
O3 Cd2 O5' 104.1(5) . 12_545 ?
O6' Cd2 O5' 49.5(6) 12_545 12_545 ?
O6' Cd2 O5' 93.8(6) 7_564 12_545 ?
O5 Cd2 O5' 124.6(6) 12_545 7_564 ?
O5 Cd2 O5' 31.9(6) 7_564 7_564 ?
O3 Cd2 O5' 104.1(5) 14_454 7_564 ?
O3 Cd2 O5' 93.0(5) . 7_564 ?
O6' Cd2 O5' 93.8(6) 12_545 7_564 ?
O6' Cd2 O5' 49.5(6) 7_564 7_564 ?
O5' Cd2 O5' 139.5(8) 12_545 7_564 ?
O5 Cd2 O4 130.1(5) 12_545 . ?
O5 Cd2 O4 88.6(6) 7_564 . ?
O3 Cd2 O4 86.8(2) 14_454 . ?
O3 Cd2 O4 53.3(2) . . ?
O6' Cd2 O4 141.7(5) 12_545 . ?
O6' Cd2 O4 120.2(5) 7_564 . ?
O5' Cd2 O4 146.0(4) 12_545 . ?
O5' Cd2 O4 72.6(4) 7_564 . ?
O5 Cd2 O4 88.6(6) 12_545 14_454 ?
O5 Cd2 O4 130.1(5) 7_564 14_454 ?
O3 Cd2 O4 53.3(2) 14_454 14_454 ?
O3 Cd2 O4 86.8(2) . 14_454 ?
O6' Cd2 O4 120.2(5) 12_545 14_454 ?
O6' Cd2 O4 141.7(5) 7_564 14_454 ?
O5' Cd2 O4 72.6(4) 12_545 14_454 ?
O5' Cd2 O4 146.0(4) 7_564 14_454 ?
O4 Cd2 O4 80.3(3) . 14_454 ?
O5 Cd2 C2 107.9(7) 12_545 14_454 ?
O5 Cd2 C2 103.9(5) 7_564 14_454 ?
O3 Cd2 C2 26.7(2) 14_454 14_454 ?
O3 Cd2 C2 108.4(2) . 14_454 ?
O6' Cd2 C2 131.4(5) 12_545 14_454 ?
O6' Cd2 C2 118.5(5) 7_564 14_454 ?
O5' Cd2 C2 82.7(5) 12_545 14_454 ?
O5' Cd2 C2 126.5(5) 7_564 14_454 ?
O4 Cd2 C2 82.1(2) . 14_454 ?
O4 Cd2 C2 26.6(2) 14_454 14_454 ?
C13 N1 C14 103(3) . 5_656 ?
C13 N1 C14 103(3) . . ?
C14 N1 C14 154(6) 5_656 . ?
C13 N1 H1A 111.2 . . ?
C14 N1 H1A 60.3 5_656 . ?
C14 N1 H1A 109.6 . . ?
C13 N1 H1B 111.2 . . ?
C14 N1 H1B 56.7 5_656 . ?
C14 N1 H1B 112.8 . . ?
H1A N1 H1B 109.1 . . ?
C16 N2 C15 115(3) . . ?
C16 N2 H2A 108.5 . . ?
C15 N2 H2A 108.5 . . ?
C16 N2 H2B 108.5 . . ?
C15 N2 H2B 108.5 . . ?
H2A N2 H2B 107.5 . . ?
C1 O1 Cd1 115.3(6) . . ?
C2 O3 Cd2 96.5(5) . . ?
C2 O4 Cd2 87.1(5) . . ?
C9 O5 Cd2 123.6(11) . 11 ?
C9 O6 O6 121.0(8) . 14_455 ?
C9 O5' Cd2 100.9(12) . 11 ?
C9 O6' Cd2 97.9(10) . 11 ?
O2 C1 O1 123.9(9) . . ?
O2 C1 C3 119.6(9) . . ?
O1 C1 C3 116.3(8) . . ?
O4 C2 O3 123.1(8) . . ?
O4 C2 C5 119.1(8) . . ?
O3 C2 C5 117.8(7) . . ?
C4 C3 C8 120.3(7) . . ?
C4 C3 C1 121.2(8) . . ?
C8 C3 C1 118.5(7) . . ?
C3 C4 C5 120.7(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 C2 119.4(7) . . ?
C4 C5 C2 121.3(7) . . ?
C7 C6 C5 119.9(7) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 119.7(7) . . ?
C6 C7 C12 122.0(7) . . ?
C8 C7 C12 118.1(7) . . ?
C3 C8 C7 120.3(8) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O5 C9 O5' 66.7(13) . . ?
O5 C9 O6' 67.6(13) . . ?
O5' C9 O6' 110.0(13) . . ?
O5 C9 O6 120.3(12) . . ?
O5' C9 O6 78.7(13) . . ?
O6' C9 O6 82.1(12) . . ?
O5 C9 C10 130.1(12) . . ?
O5' C9 C10 127.2(13) . . ?
O6' C9 C10 122.8(11) . . ?
O6 C9 C10 109.5(11) . . ?
C10 C10 C11 117.7(4) 14_455 . ?
C10 C10 C9 128.9(6) 14_455 . ?
C11 C10 C9 113.1(8) . . ?
C12 C11 C10 124.0(7) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C11 C12 C12 118.1(5) . 14_455 ?
C11 C12 C7 117.8(7) . . ?
C12 C12 C7 124.0(4) 14_455 . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 O1 C1 169.0(8) 11_556 . . . ?
O1 Cd1 O1 C1 57.2(7) 2_655 . . . ?
O1 Cd1 O1 C1 -54.6(6) 12_546 . . . ?
O5 Cd2 O3 C2 167.9(8) 12_545 . . . ?
O5 Cd2 O3 C2 -59.1(8) 7_564 . . . ?
O3 Cd2 O3 C2 43.7(5) 14_454 . . . ?
O6' Cd2 O3 C2 -161.3(7) 12_545 . . . ?
O6' Cd2 O3 C2 -102.0(8) 7_564 . . . ?
O5' Cd2 O3 C2 149.7(6) 12_545 . . . ?
O5' Cd2 O3 C2 -67.3(7) 7_564 . . . ?
O4 Cd2 O3 C2 -1.7(5) . . . . ?
O4 Cd2 O3 C2 78.6(5) 14_454 . . . ?
C2 Cd2 O3 C2 62.8(7) 14_454 . . . ?
O5 Cd2 O4 C2 -11.6(10) 12_545 . . . ?
O5 Cd2 O4 C2 137.4(7) 7_564 . . . ?
O3 Cd2 O4 C2 -144.8(6) 14_454 . . . ?
O3 Cd2 O4 C2 1.7(5) . . . . ?
O6' Cd2 O4 C2 35.9(10) 12_545 . . . ?
O6' Cd2 O4 C2 123.1(7) 7_564 . . . ?
O5' Cd2 O4 C2 -54.2(11) 12_545 . . . ?
O5' Cd2 O4 C2 109.3(8) 7_564 . . . ?
O4 Cd2 O4 C2 -91.6(6) 14_454 . . . ?
C2 Cd2 O4 C2 -118.4(6) 14_454 . . . ?
Cd1 O1 C1 O2 -16.2(13) . . . . ?
Cd1 O1 C1 C3 168.1(6) . . . . ?
Cd2 O4 C2 O3 -3.0(9) . . . . ?
Cd2 O4 C2 C5 176.1(7) . . . . ?
Cd2 O3 C2 O4 3.3(10) . . . . ?
Cd2 O3 C2 C5 -175.8(6) . . . . ?
O2 C1 C3 C4 7.6(14) . . . . ?
O1 C1 C3 C4 -176.6(9) . . . . ?
O2 C1 C3 C8 -172.6(10) . . . . ?
O1 C1 C3 C8 3.2(12) . . . . ?
C8 C3 C4 C5 -2.7(13) . . . . ?
C1 C3 C4 C5 177.1(8) . . . . ?
C3 C4 C5 C6 1.6(12) . . . . ?
C3 C4 C5 C2 177.6(8) . . . . ?
O4 C2 C5 C6 -5.7(12) . . . . ?
O3 C2 C5 C6 173.4(8) . . . . ?
O4 C2 C5 C4 178.3(8) . . . . ?
O3 C2 C5 C4 -2.6(12) . . . . ?
C4 C5 C6 C7 0.2(11) . . . . ?
C2 C5 C6 C7 -175.8(7) . . . . ?
C5 C6 C7 C8 -1.0(12) . . . . ?
C5 C6 C7 C12 173.0(7) . . . . ?
C4 C3 C8 C7 1.8(13) . . . . ?
C1 C3 C8 C7 -178.0(8) . . . . ?
C6 C7 C8 C3 0.0(12) . . . . ?
C12 C7 C8 C3 -174.2(8) . . . . ?
Cd2 O5 C9 O5' -63.1(16) 11 . . . ?
Cd2 O5 C9 O6' 62.4(16) 11 . . . ?
Cd2 O5 C9 O6 -3(3) 11 . . . ?
Cd2 O5 C9 C10 177.2(10) 11 . . . ?
Cd2 O5' C9 O5 40.5(10) 11 . . . ?
Cd2 O5' C9 O6' -12.7(16) 11 . . . ?
Cd2 O5' C9 O6 -89.8(10) 11 . . . ?
Cd2 O5' C9 C10 164.2(10) 11 . . . ?
Cd2 O6' C9 O5 -40.1(11) 11 . . . ?
Cd2 O6' C9 O5' 12.7(16) 11 . . . ?
Cd2 O6' C9 O6 87.5(9) 11 . . . ?
Cd2 O6' C9 C10 -164.4(9) 11 . . . ?
O6 O6 C9 O5 174(2) 14_455 . . . ?
O6 O6 C9 O5' -132(2) 14_455 . . . ?
O6 O6 C9 O6' 116(2) 14_455 . . . ?
O6 O6 C9 C10 -6(2) 14_455 . . . ?
O5 C9 C10 C10 -171(2) . . . 14_455 ?
O5' C9 C10 C10 100(2) . . . 14_455 ?
O6' C9 C10 C10 -84(2) . . . 14_455 ?
O6 C9 C10 C10 9(2) . . . 14_455 ?
O5 C9 C10 C11 2(2) . . . . ?
O5' C9 C10 C11 -87.3(19) . . . . ?
O6' C9 C10 C11 89.2(15) . . . . ?
O6 C9 C10 C11 -177.7(11) . . . . ?
C10 C10 C11 C12 -4.0(17) 14_455 . . . ?
C9 C10 C11 C12 -177.8(9) . . . . ?
C10 C11 C12 C12 6.2(15) . . . 14_455 ?
C10 C11 C12 C7 -177.7(8) . . . . ?
C6 C7 C12 C11 -122.3(9) . . . . ?
C8 C7 C12 C11 51.8(11) . . . . ?
C6 C7 C12 C12 53.5(14) . . . 14_455 ?
C8 C7 C12 C12 -132.3(11) . . . 14_455 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.092 0.056 0.497 2270.6 400.2
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.095
