# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_180315b_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1847960'
_audit_update_record             
;
2018-06-07 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 N2 O9 Zn'
_chemical_formula_weight         565.78

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.6733(5)
_cell_length_b                   10.7702(5)
_cell_length_c                   12.5821(6)
_cell_angle_alpha                67.1150(10)
_cell_angle_beta                 68.0890(10)
_cell_angle_gamma                86.2670(10)
_cell_volume                     1115.51(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9259
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.31

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46361
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         28.37
_reflns_number_total             5530
_reflns_number_gt                5234
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.6226P] 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         5530
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0711
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.725240(17) 0.977800(16) 0.686463(13) 0.02337(6) Uani 1 1 d . . .
O3 O 1.06406(12) 0.92349(11) 0.39562(10) 0.0304(2) Uani 1 1 d . . .
O4 O 1.21708(13) 0.82105(13) 0.28363(11) 0.0399(3) Uani 1 1 d . . .
O1 O 0.75440(12) 0.86178(11) 0.59119(10) 0.0293(2) Uani 1 1 d . . .
O2 O 0.89205(14) 0.71705(12) 0.68226(10) 0.0348(2) Uani 1 1 d . . .
O5 O 0.64302(11) 0.53528(10) 0.68522(9) 0.0298(2) Uani 1 1 d . . .
O9 O 0.07896(16) 0.58219(17) 1.06664(11) 0.0573(4) Uani 1 1 d . . .
O6 O 0.32394(13) 0.86284(12) 0.47233(10) 0.0334(2) Uani 1 1 d . . .
O7 O 0.15766(14) 0.90058(13) 0.63498(10) 0.0374(3) Uani 1 1 d . . .
H7 H 0.137(3) 0.964(3) 0.584(2) 0.056 Uiso 1 1 d . . .
N1 N 0.49216(13) 0.96306(12) 0.78965(11) 0.0253(2) Uani 1 1 d . . .
N2 N 0.71000(13) 0.86779(12) 0.87026(11) 0.0256(2) Uani 1 1 d . . .
C12 C 0.84884(14) 0.69002(13) 0.51897(12) 0.0206(2) Uani 1 1 d . . .
O8 O 0.26473(14) 0.45743(15) 1.09030(11) 0.0477(3) Uani 1 1 d . . .
H8 H 0.2044 0.4198 1.1620 0.072 Uiso 1 1 calc R . .
C1 C 0.38603(18) 1.01110(17) 0.74372(16) 0.0345(3) Uani 1 1 d . . .
H1 H 0.4144 1.0557 0.6579 0.041 Uiso 1 1 calc R . .
C2 C 0.2361(2) 0.9970(2) 0.81864(19) 0.0419(4) Uani 1 1 d . . .
H2 H 0.1652 1.0327 0.7841 0.050 Uiso 1 1 calc R . .
C3 C 0.19429(18) 0.9291(2) 0.94531(18) 0.0416(4) Uani 1 1 d . . .
H3 H 0.0940 0.9174 0.9976 0.050 Uiso 1 1 calc R . .
C4 C 0.30168(17) 0.87856(17) 0.99454(15) 0.0339(3) Uani 1 1 d . . .
H4 H 0.2749 0.8324 1.0801 0.041 Uiso 1 1 calc R . .
C5 C 0.45060(15) 0.89780(13) 0.91403(13) 0.0236(3) Uani 1 1 d . . .
C6 C 0.57327(15) 0.84856(13) 0.95935(12) 0.0231(3) Uani 1 1 d . . .
C10 C 0.82621(18) 0.82467(18) 0.90379(15) 0.0345(3) Uani 1 1 d . . .
H10 H 0.9209 0.8378 0.8418 0.041 Uiso 1 1 calc R . .
C9 C 0.8109(2) 0.76161(18) 1.02659(17) 0.0385(4) Uani 1 1 d . . .
H9 H 0.8936 0.7319 1.0471 0.046 Uiso 1 1 calc R . .
C8 C 0.6707(2) 0.74333(16) 1.11852(15) 0.0363(3) Uani 1 1 d . . .
H8A H 0.6579 0.7018 1.2021 0.044 Uiso 1 1 calc R . .
C7 C 0.54937(18) 0.78718(15) 1.08559(13) 0.0308(3) Uani 1 1 d . . .
H7A H 0.4540 0.7760 1.1462 0.037 Uiso 1 1 calc R . .
C18 C 1.09138(16) 0.82766(15) 0.35687(12) 0.0259(3) Uani 1 1 d . . .
C11 C 0.83406(15) 0.76166(13) 0.60440(12) 0.0227(2) Uani 1 1 d . . .
C13 C 0.96672(15) 0.72049(14) 0.40346(12) 0.0233(3) Uani 1 1 d . . .
C14 C 0.97378(18) 0.64504(17) 0.33374(14) 0.0342(3) Uani 1 1 d . . .
H14 H 1.0525 0.6651 0.2573 0.041 Uiso 1 1 calc R . .
C15 C 0.8655(2) 0.54061(19) 0.37630(17) 0.0408(4) Uani 1 1 d . . .
H15 H 0.8696 0.4933 0.3273 0.049 Uiso 1 1 calc R . .
C16 C 0.75095(18) 0.50675(17) 0.49230(16) 0.0356(3) Uani 1 1 d . . .
H16 H 0.6792 0.4351 0.5228 0.043 Uiso 1 1 calc R . .
C17 C 0.74491(15) 0.58112(13) 0.56194(12) 0.0238(3) Uani 1 1 d . . .
C19 C 0.51135(14) 0.59363(13) 0.71640(12) 0.0216(2) Uani 1 1 d . . .
C20 C 0.43115(15) 0.55233(13) 0.84379(12) 0.0232(3) Uani 1 1 d . . .
H20 H 0.4707 0.4944 0.9001 0.028 Uiso 1 1 calc R . .
C21 C 0.29194(15) 0.59781(14) 0.88668(12) 0.0234(3) Uani 1 1 d . . .
C26 C 0.19914(17) 0.54670(15) 1.02327(13) 0.0281(3) Uani 1 1 d . . .
C22 C 0.23507(15) 0.68874(14) 0.80301(12) 0.0250(3) Uani 1 1 d . . .
H22 H 0.1420 0.7197 0.8317 0.030 Uiso 1 1 calc R . .
C23 C 0.31890(15) 0.73296(14) 0.67580(12) 0.0229(2) Uani 1 1 d . . .
C24 C 0.45669(15) 0.68398(13) 0.63138(12) 0.0234(3) Uani 1 1 d . . .
H24 H 0.5108 0.7116 0.5462 0.028 Uiso 1 1 calc R . .
C25 C 0.26654(15) 0.83777(14) 0.58374(12) 0.0251(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9861(10) . ?
Zn1 O3 2.0514(11) 2_776 ?
Zn1 N2 2.1002(12) . ?
Zn1 N1 2.1204(12) . ?
Zn1 O6 2.2583(10) 2_676 ?
Zn1 O4 2.4687(13) 2_776 ?
Zn1 C18 2.5899(15) 2_776 ?
O3 C18 1.2776(19) . ?
O3 Zn1 2.0514(11) 2_776 ?
O4 C18 1.2395(18) . ?
O4 Zn1 2.4687(13) 2_776 ?
O1 C11 1.2776(17) . ?
O2 C11 1.2306(17) . ?
O5 C19 1.3733(16) . ?
O5 C17 1.3957(16) . ?
O9 C26 1.1942(19) . ?
O6 C25 1.2208(17) . ?
O6 Zn1 2.2584(10) 2_676 ?
O7 C25 1.3123(18) . ?
O7 H7 0.82(3) . ?
N1 C1 1.340(2) . ?
N1 C5 1.3477(18) . ?
N2 C10 1.338(2) . ?
N2 C6 1.3406(17) . ?
C12 C17 1.3905(19) . ?
C12 C13 1.4004(17) . ?
C12 C11 1.5123(18) . ?
O8 C26 1.3143(18) . ?
O8 H8 0.8200 . ?
C1 C2 1.383(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.3895(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.484(2) . ?
C6 C7 1.3938(19) . ?
C10 C9 1.377(2) . ?
C10 H10 0.9300 . ?
C9 C8 1.379(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.383(2) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C18 C13 1.5025(19) . ?
C18 Zn1 2.5899(15) 2_776 ?
C13 C14 1.392(2) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(2) . ?
C16 H16 0.9300 . ?
C19 C24 1.3843(18) . ?
C19 C20 1.3896(18) . ?
C20 C21 1.3863(19) . ?
C20 H20 0.9300 . ?
C21 C22 1.3893(18) . ?
C21 C26 1.4966(18) . ?
C22 C23 1.3911(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.3960(19) . ?
C23 C25 1.4896(18) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 99.55(4) . 2_776 ?
O1 Zn1 N2 112.63(5) . . ?
O3 Zn1 N2 101.63(5) 2_776 . ?
O1 Zn1 N1 106.91(5) . . ?
O3 Zn1 N1 151.57(5) 2_776 . ?
N2 Zn1 N1 77.81(5) . . ?
O1 Zn1 O6 85.40(4) . 2_676 ?
O3 Zn1 O6 86.76(4) 2_776 2_676 ?
N2 Zn1 O6 158.08(4) . 2_676 ?
N1 Zn1 O6 85.21(4) . 2_676 ?
O1 Zn1 O4 154.06(4) . 2_776 ?
O3 Zn1 O4 57.32(4) 2_776 2_776 ?
N2 Zn1 O4 85.65(5) . 2_776 ?
N1 Zn1 O4 94.52(4) . 2_776 ?
O6 Zn1 O4 81.94(4) 2_676 2_776 ?
O1 Zn1 C18 127.52(5) . 2_776 ?
O3 Zn1 C18 29.11(4) 2_776 2_776 ?
N2 Zn1 C18 94.91(5) . 2_776 ?
N1 Zn1 C18 122.57(5) . 2_776 ?
O6 Zn1 C18 82.56(4) 2_676 2_776 ?
O4 Zn1 C18 28.24(4) 2_776 2_776 ?
C18 O3 Zn1 99.52(9) . 2_776 ?
C18 O4 Zn1 81.32(9) . 2_776 ?
C11 O1 Zn1 122.89(9) . . ?
C19 O5 C17 120.63(11) . . ?
C25 O6 Zn1 129.22(10) . 2_676 ?
C25 O7 H7 112.8(18) . . ?
C1 N1 C5 118.49(13) . . ?
C1 N1 Zn1 126.80(11) . . ?
C5 N1 Zn1 114.70(9) . . ?
C10 N2 C6 118.91(13) . . ?
C10 N2 Zn1 125.02(10) . . ?
C6 N2 Zn1 115.92(10) . . ?
C17 C12 C13 118.14(12) . . ?
C17 C12 C11 117.77(11) . . ?
C13 C12 C11 123.92(12) . . ?
C26 O8 H8 109.5 . . ?
N1 C1 C2 122.74(16) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.45(16) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.75(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 118.81(15) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.74(14) . . ?
N1 C5 C6 115.99(12) . . ?
C4 C5 C6 122.27(13) . . ?
N2 C6 C7 121.86(14) . . ?
N2 C6 C5 115.39(12) . . ?
C7 C6 C5 122.75(13) . . ?
N2 C10 C9 122.50(15) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C9 C8 118.73(16) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C8 C7 119.55(15) . . ?
C9 C8 H8A 120.2 . . ?
C7 C8 H8A 120.2 . . ?
C8 C7 C6 118.42(14) . . ?
C8 C7 H7A 120.8 . . ?
C6 C7 H7A 120.8 . . ?
O4 C18 O3 121.71(14) . . ?
O4 C18 C13 120.02(14) . . ?
O3 C18 C13 118.26(12) . . ?
O4 C18 Zn1 70.44(9) . 2_776 ?
O3 C18 Zn1 51.37(7) . 2_776 ?
C13 C18 Zn1 168.96(10) . 2_776 ?
O2 C11 O1 126.01(13) . . ?
O2 C11 C12 118.94(12) . . ?
O1 C11 C12 114.97(12) . . ?
C14 C13 C12 119.65(13) . . ?
C14 C13 C18 119.14(12) . . ?
C12 C13 C18 121.09(12) . . ?
C15 C14 C13 121.07(14) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.75(15) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.04(14) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C12 122.26(13) . . ?
C16 C17 O5 118.81(13) . . ?
C12 C17 O5 118.43(12) . . ?
O5 C19 C24 124.66(12) . . ?
O5 C19 C20 114.48(11) . . ?
C24 C19 C20 120.84(12) . . ?
C21 C20 C19 119.76(12) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.32(12) . . ?
C20 C21 C26 120.53(12) . . ?
C22 C21 C26 119.13(12) . . ?
O9 C26 O8 123.73(14) . . ?
O9 C26 C21 124.05(13) . . ?
O8 C26 C21 112.22(12) . . ?
C21 C22 C23 119.29(12) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 120.90(12) . . ?
C22 C23 C25 120.75(12) . . ?
C24 C23 C25 118.31(12) . . ?
C19 C24 C23 118.82(12) . . ?
C19 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
O6 C25 O7 124.89(13) . . ?
O6 C25 C23 122.12(13) . . ?
O7 C25 C23 112.95(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 O1 C11 70.35(11) 2_776 . . . ?
N2 Zn1 O1 C11 -36.60(12) . . . . ?
N1 Zn1 O1 C11 -120.15(11) . . . . ?
O6 Zn1 O1 C11 156.27(11) 2_676 . . . ?
O4 Zn1 O1 C11 95.41(14) 2_776 . . . ?
C18 Zn1 O1 C11 79.31(12) 2_776 . . . ?
O1 Zn1 N1 C1 -68.37(13) . . . . ?
O3 Zn1 N1 C1 89.45(15) 2_776 . . . ?
N2 Zn1 N1 C1 -178.60(14) . . . . ?
O6 Zn1 N1 C1 15.34(13) 2_676 . . . ?
O4 Zn1 N1 C1 96.85(13) 2_776 . . . ?
C18 Zn1 N1 C1 93.36(13) 2_776 . . . ?
O1 Zn1 N1 C5 111.53(10) . . . . ?
O3 Zn1 N1 C5 -90.65(13) 2_776 . . . ?
N2 Zn1 N1 C5 1.30(10) . . . . ?
O6 Zn1 N1 C5 -164.76(10) 2_676 . . . ?
O4 Zn1 N1 C5 -83.25(10) 2_776 . . . ?
C18 Zn1 N1 C5 -86.75(10) 2_776 . . . ?
O1 Zn1 N2 C10 77.59(13) . . . . ?
O3 Zn1 N2 C10 -28.03(13) 2_776 . . . ?
N1 Zn1 N2 C10 -178.97(14) . . . . ?
O6 Zn1 N2 C10 -138.93(14) 2_676 . . . ?
O4 Zn1 N2 C10 -83.39(13) 2_776 . . . ?
C18 Zn1 N2 C10 -56.68(13) 2_776 . . . ?
O1 Zn1 N2 C6 -106.96(10) . . . . ?
O3 Zn1 N2 C6 147.42(10) 2_776 . . . ?
N1 Zn1 N2 C6 -3.52(10) . . . . ?
O6 Zn1 N2 C6 36.52(19) 2_676 . . . ?
O4 Zn1 N2 C6 92.07(10) 2_776 . . . ?
C18 Zn1 N2 C6 118.78(10) 2_776 . . . ?
C5 N1 C1 C2 0.3(2) . . . . ?
Zn1 N1 C1 C2 -179.76(13) . . . . ?
N1 C1 C2 C3 -1.0(3) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C1 N1 C5 C4 0.5(2) . . . . ?
Zn1 N1 C5 C4 -179.38(11) . . . . ?
C1 N1 C5 C6 -179.23(13) . . . . ?
Zn1 N1 C5 C6 0.86(15) . . . . ?
C3 C4 C5 N1 -0.7(2) . . . . ?
C3 C4 C5 C6 179.03(14) . . . . ?
C10 N2 C6 C7 1.2(2) . . . . ?
Zn1 N2 C6 C7 -174.60(11) . . . . ?
C10 N2 C6 C5 -179.23(13) . . . . ?
Zn1 N2 C6 C5 5.02(15) . . . . ?
N1 C5 C6 N2 -3.91(18) . . . . ?
C4 C5 C6 N2 176.34(13) . . . . ?
N1 C5 C6 C7 175.71(13) . . . . ?
C4 C5 C6 C7 -4.0(2) . . . . ?
C6 N2 C10 C9 -0.3(2) . . . . ?
Zn1 N2 C10 C9 175.05(13) . . . . ?
N2 C10 C9 C8 -0.6(3) . . . . ?
C10 C9 C8 C7 0.6(3) . . . . ?
C9 C8 C7 C6 0.2(2) . . . . ?
N2 C6 C7 C8 -1.1(2) . . . . ?
C5 C6 C7 C8 179.30(14) . . . . ?
Zn1 O4 C18 O3 3.26(13) 2_776 . . . ?
Zn1 O4 C18 C13 -176.10(12) 2_776 . . . ?
Zn1 O3 C18 O4 -3.93(16) 2_776 . . . ?
Zn1 O3 C18 C13 175.44(10) 2_776 . . . ?
Zn1 O1 C11 O2 6.2(2) . . . . ?
Zn1 O1 C11 C12 -177.10(8) . . . . ?
C17 C12 C11 O2 85.61(16) . . . . ?
C13 C12 C11 O2 -89.58(17) . . . . ?
C17 C12 C11 O1 -91.32(15) . . . . ?
C13 C12 C11 O1 93.48(16) . . . . ?
C17 C12 C13 C14 2.2(2) . . . . ?
C11 C12 C13 C14 177.37(13) . . . . ?
C17 C12 C13 C18 -173.90(12) . . . . ?
C11 C12 C13 C18 1.3(2) . . . . ?
O4 C18 C13 C14 -23.2(2) . . . . ?
O3 C18 C13 C14 157.41(14) . . . . ?
Zn1 C18 C13 C14 176.3(4) 2_776 . . . ?
O4 C18 C13 C12 152.91(14) . . . . ?
O3 C18 C13 C12 -26.48(19) . . . . ?
Zn1 C18 C13 C12 -7.6(6) 2_776 . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C18 C13 C14 C15 176.57(16) . . . . ?
C13 C14 C15 C16 -2.5(3) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C15 C16 C17 C12 0.8(2) . . . . ?
C15 C16 C17 O5 -170.93(15) . . . . ?
C13 C12 C17 C16 -2.8(2) . . . . ?
C11 C12 C17 C16 -178.32(14) . . . . ?
C13 C12 C17 O5 168.95(12) . . . . ?
C11 C12 C17 O5 -6.53(18) . . . . ?
C19 O5 C17 C16 -101.99(16) . . . . ?
C19 O5 C17 C12 85.93(16) . . . . ?
C17 O5 C19 C24 10.6(2) . . . . ?
C17 O5 C19 C20 -170.91(13) . . . . ?
O5 C19 C20 C21 -175.99(13) . . . . ?
C24 C19 C20 C21 2.5(2) . . . . ?
C19 C20 C21 C22 -2.7(2) . . . . ?
C19 C20 C21 C26 175.58(13) . . . . ?
C20 C21 C26 O9 179.45(18) . . . . ?
C22 C21 C26 O9 -2.3(3) . . . . ?
C20 C21 C26 O8 -0.9(2) . . . . ?
C22 C21 C26 O8 177.34(15) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C26 C21 C22 C23 -177.86(13) . . . . ?
C21 C22 C23 C24 2.0(2) . . . . ?
C21 C22 C23 C25 -175.60(13) . . . . ?
O5 C19 C24 C23 178.22(13) . . . . ?
C20 C19 C24 C23 -0.2(2) . . . . ?
C22 C23 C24 C19 -2.1(2) . . . . ?
C25 C23 C24 C19 175.54(13) . . . . ?
Zn1 O6 C25 O7 1.4(2) 2_676 . . . ?
Zn1 O6 C25 C23 -176.51(10) 2_676 . . . ?
C22 C23 C25 O6 -167.94(15) . . . . ?
C24 C23 C25 O6 14.4(2) . . . . ?
C22 C23 C25 O7 13.9(2) . . . . ?
C24 C23 C25 O7 -163.80(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_mo_180703a_0m
_database_code_depnum_ccdc_archive 'CCDC 1884915'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H17 Cd N2 O10'
_chemical_formula_weight         653.84

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   26.409(4)
_cell_length_b                   9.7523(12)
_cell_length_c                   20.678(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.007(5)
_cell_angle_gamma                90.00
_cell_volume                     5143.9(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9721
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      28.33

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2616
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            76125
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.36
_reflns_number_total             6398
_reflns_number_gt                5288
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+6.6208P] 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         6398
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
H1B H 0.1511(14) 0.300(4) 0.2138(18) 0.087(12) Uiso 1 1 d . . .
H1A H 0.1848(12) 0.203(3) 0.2082(15) 0.063(10) Uiso 1 1 d . . .
C18 C 0.13822(10) 0.2178(3) -0.03537(13) 0.0457(6) Uani 1 1 d . . .
H9 H 0.1128 0.1497 -0.0467 0.055 Uiso 1 1 calc R . .
C19 C 0.15957(10) 0.2727(3) -0.08279(12) 0.0437(6) Uani 1 1 d . . .
H11 H 0.1484 0.2435 -0.1270 0.052 Uiso 1 1 calc R . .
C27 C 0.32853(9) 0.7139(3) 0.06428(12) 0.0427(6) Uani 1 1 d . . .
H3 H 0.3529 0.7833 0.0793 0.051 Uiso 1 1 calc R . .
C20 C 0.19851(9) 0.3734(2) -0.06457(10) 0.0338(5) Uani 1 1 d . . .
C7 C 0.02348(8) 0.8480(2) 0.14395(12) 0.0344(5) Uani 1 1 d . . .
H18 H -0.0113 0.8335 0.1208 0.041 Uiso 1 1 calc R . .
C22 C 0.22323(11) 0.4348(2) -0.11167(12) 0.0432(6) Uani 1 1 d . . .
H12 H 0.2131 0.4083 -0.1564 0.052 Uiso 1 1 calc R . .
C28 C 0.31585(9) 0.6749(3) -0.00124(12) 0.0413(6) Uani 1 1 d . . .
H2 H 0.3324 0.7153 -0.0310 0.050 Uiso 1 1 calc R . .
C26 C 0.30458(9) 0.6486(2) 0.10837(11) 0.0376(5) Uani 1 1 d . . .
H5 H 0.3140 0.6749 0.1531 0.045 Uiso 1 1 calc R . .
C23 C 0.26075(11) 0.5300(3) -0.09199(12) 0.0435(6) Uani 1 1 d . . .
H1 H 0.2761 0.5686 -0.1235 0.052 Uiso 1 1 calc R . .
C16 C 0.02419(8) 0.4114(2) 0.07635(10) 0.0284(4) Uani 1 1 d . . .
H26 H 0.0468 0.4073 0.0486 0.034 Uiso 1 1 calc R . .
C6 C 0.03798(9) 0.9658(2) 0.18139(12) 0.0374(5) Uani 1 1 d . . .
H17 H 0.0125 1.0295 0.1845 0.045 Uiso 1 1 calc R . .
C14 C -0.00571(8) 0.2984(2) 0.08335(10) 0.0281(4) Uani 1 1 d . . .
C15 C -0.00316(8) 0.1710(2) 0.04496(11) 0.0316(5) Uani 1 1 d . . .
C21 C 0.21390(8) 0.4136(2) 0.00327(10) 0.0281(4) Uani 1 1 d . . .
C17 C 0.15490(9) 0.2650(3) 0.03060(12) 0.0394(5) Uani 1 1 d . . .
H10 H 0.1396 0.2277 0.0624 0.047 Uiso 1 1 calc R . .
C5 C 0.08983(9) 0.9902(2) 0.21420(11) 0.0321(5) Uani 1 1 d . . .
H16 H 0.0992 1.0714 0.2379 0.039 Uiso 1 1 calc R . .
C25 C 0.25464(8) 0.5147(2) 0.02423(10) 0.0275(4) Uani 1 1 d . . .
C8 C 0.06142(8) 0.7522(2) 0.14139(10) 0.0258(4) Uani 1 1 d . . .
C2 C 0.11362(7) 0.77153(18) 0.17605(9) 0.0211(4) Uani 1 1 d . . .
C13 C -0.03847(8) 0.3029(2) 0.12619(11) 0.0285(4) Uani 1 1 d . . .
H24 H -0.0578 0.2261 0.1316 0.034 Uiso 1 1 calc R . .
C24 C 0.27778(9) 0.5737(2) -0.02347(11) 0.0333(5) Uani 1 1 d . . .
C11 C -0.04216(8) 0.4226(2) 0.16080(10) 0.0256(4) Uani 1 1 d . . .
O6 O -0.04199(6) 0.08745(17) 0.03822(9) 0.0443(4) Uani 1 1 d . . .
C12 C -0.07911(8) 0.4258(2) 0.20482(10) 0.0283(4) Uani 1 1 d . . .
O1 O 0.17101(8) 0.27435(18) 0.18985(10) 0.0462(5) Uani 1 1 d . . .
N2 N 0.19131(7) 0.36013(18) 0.04982(8) 0.0298(4) Uani 1 1 d . . .
C3 C 0.12813(7) 0.89307(19) 0.21186(9) 0.0230(4) Uani 1 1 d . . .
O7 O -0.09813(7) 0.32342(16) 0.22140(9) 0.0469(4) Uani 1 1 d . . .
C9 C 0.02014(8) 0.53101(19) 0.11120(10) 0.0258(4) Uani 1 1 d . . .
C10 C -0.01311(8) 0.5378(2) 0.15289(10) 0.0267(4) Uani 1 1 d . . .
H21 H -0.0161 0.6186 0.1755 0.032 Uiso 1 1 calc R . .
O5 O 0.03489(6) 0.14844(17) 0.02147(9) 0.0451(4) Uani 1 1 d . . .
C1 C 0.15298(7) 0.6617(2) 0.17282(9) 0.0235(4) Uani 1 1 d . . .
O4 O 0.05079(6) 0.63821(14) 0.09914(7) 0.0325(3) Uani 1 1 d . . .
N1 N 0.26911(7) 0.55095(18) 0.08973(8) 0.0292(4) Uani 1 1 d . . .
O3 O 0.15075(7) 0.55087(14) 0.20296(9) 0.0414(4) Uani 1 1 d . . .
O8 O -0.08878(7) 0.55020(15) 0.22206(9) 0.0388(4) Uani 1 1 d . . .
H8 H -0.1095 0.5470 0.2454 0.058 Uiso 1 1 calc R . .
O2 O 0.18496(6) 0.68037(18) 0.13984(8) 0.0432(4) Uani 1 1 d . . .
Cd1 Cd 0.220330(6) 0.449620(15) 0.159428(7) 0.02525(5) Uani 1 1 d . . .
O9 O 0.20540(6) 1.02984(14) 0.24990(8) 0.0338(3) Uani 1 1 d . . .
C4 C 0.18403(8) 0.9155(2) 0.25141(9) 0.0241(4) Uani 1 1 d . . .
O10 O 0.20685(6) 0.81845(15) 0.28668(8) 0.0376(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C18 C19 1.361(4) . ?
C18 C17 1.398(3) . ?
C19 C20 1.401(3) . ?
C27 C28 1.363(3) . ?
C27 C26 1.391(3) . ?
C20 C21 1.411(3) . ?
C20 C22 1.436(3) . ?
C7 C8 1.381(3) . ?
C7 C6 1.383(3) . ?
C22 C23 1.342(4) . ?
C28 C24 1.399(3) . ?
C26 N1 1.321(3) . ?
C23 C24 1.436(3) . ?
C16 C14 1.385(3) . ?
C16 C9 1.390(3) . ?
C6 C5 1.382(3) . ?
C14 C13 1.390(3) . ?
C14 C15 1.485(3) . ?
C15 O5 1.244(2) . ?
C15 O6 1.289(3) . ?
C21 N2 1.361(3) . ?
C21 C25 1.441(3) . ?
C17 N2 1.321(3) . ?
C5 C3 1.396(3) . ?
C25 N1 1.356(3) . ?
C25 C24 1.410(3) . ?
C8 C2 1.392(3) . ?
C8 O4 1.397(2) . ?
C2 C3 1.398(3) . ?
C2 C1 1.506(3) . ?
C13 C11 1.386(3) . ?
C11 C10 1.393(3) . ?
C11 C12 1.497(3) . ?
C12 O7 1.207(3) . ?
C12 O8 1.308(2) . ?
O1 Cd1 2.3320(17) . ?
N2 Cd1 2.3636(17) . ?
C3 C4 1.507(3) . ?
C9 C10 1.382(3) . ?
C9 O4 1.384(2) . ?
C1 O2 1.229(2) . ?
C1 O3 1.257(2) . ?
N1 Cd1 2.3821(17) . ?
O3 Cd1 2.4532(15) . ?
O2 Cd1 2.4299(17) . ?
Cd1 O10 2.3381(15) 4_545 ?
Cd1 O9 2.4637(15) 4_545 ?
Cd1 C4 2.735(2) 4_545 ?
O9 C4 1.254(2) . ?
O9 Cd1 2.4637(15) 4 ?
C4 O10 1.250(2) . ?
C4 Cd1 2.735(2) 4 ?
O10 Cd1 2.3381(15) 4 ?

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
C19 C18 C17 119.3(2) . . ?
C18 C19 C20 119.6(2) . . ?
C28 C27 C26 119.2(2) . . ?
C19 C20 C21 117.7(2) . . ?
C19 C20 C22 122.7(2) . . ?
C21 C20 C22 119.6(2) . . ?
C8 C7 C6 119.00(19) . . ?
C23 C22 C20 120.8(2) . . ?
C27 C28 C24 119.6(2) . . ?
N1 C26 C27 123.2(2) . . ?
C22 C23 C24 121.5(2) . . ?
C14 C16 C9 119.42(19) . . ?
C5 C6 C7 120.9(2) . . ?
C16 C14 C13 120.46(18) . . ?
C16 C14 C15 120.26(18) . . ?
C13 C14 C15 119.28(18) . . ?
O5 C15 O6 123.16(19) . . ?
O5 C15 C14 120.63(19) . . ?
O6 C15 C14 116.21(18) . . ?
N2 C21 C20 122.0(2) . . ?
N2 C21 C25 118.64(18) . . ?
C20 C21 C25 119.31(19) . . ?
N2 C17 C18 123.1(2) . . ?
C6 C5 C3 120.06(19) . . ?
N1 C25 C24 122.1(2) . . ?
N1 C25 C21 118.31(18) . . ?
C24 C25 C21 119.59(19) . . ?
C7 C8 C2 121.37(18) . . ?
C7 C8 O4 122.14(18) . . ?
C2 C8 O4 116.20(17) . . ?
C8 C2 C3 119.12(17) . . ?
C8 C2 C1 118.94(16) . . ?
C3 C2 C1 121.93(17) . . ?
C11 C13 C14 119.64(18) . . ?
C28 C24 C25 117.6(2) . . ?
C28 C24 C23 123.3(2) . . ?
C25 C24 C23 119.2(2) . . ?
C13 C11 C10 120.26(18) . . ?
C13 C11 C12 118.38(18) . . ?
C10 C11 C12 121.34(17) . . ?
O7 C12 O8 124.40(19) . . ?
O7 C12 C11 122.71(18) . . ?
O8 C12 C11 112.88(17) . . ?
C17 N2 C21 118.32(18) . . ?
C17 N2 Cd1 125.30(14) . . ?
C21 N2 Cd1 116.37(14) . . ?
C5 C3 C2 119.48(18) . . ?
C5 C3 C4 120.00(17) . . ?
C2 C3 C4 120.41(17) . . ?
C10 C9 O4 124.89(17) . . ?
C10 C9 C16 120.67(18) . . ?
O4 C9 C16 114.42(18) . . ?
C9 C10 C11 119.52(17) . . ?
O2 C1 O3 121.98(18) . . ?
O2 C1 C2 120.07(18) . . ?
O3 C1 C2 117.91(17) . . ?
C9 O4 C8 121.39(15) . . ?
C26 N1 C25 118.32(18) . . ?
C26 N1 Cd1 125.18(14) . . ?
C25 N1 Cd1 116.09(13) . . ?
C1 O3 Cd1 91.64(12) . . ?
C1 O2 Cd1 93.46(13) . . ?
O1 Cd1 O10 85.32(6) . 4_545 ?
O1 Cd1 N2 85.58(7) . . ?
O10 Cd1 N2 106.11(6) 4_545 . ?
O1 Cd1 N1 153.46(6) . . ?
O10 Cd1 N1 90.48(6) 4_545 . ?
N2 Cd1 N1 70.42(6) . . ?
O1 Cd1 O2 120.42(6) . . ?
O10 Cd1 O2 145.02(6) 4_545 . ?
N2 Cd1 O2 99.61(6) . . ?
N1 Cd1 O2 76.10(5) . . ?
O1 Cd1 O3 70.87(6) . . ?
O10 Cd1 O3 130.33(6) 4_545 . ?
N2 Cd1 O3 114.38(6) . . ?
N1 Cd1 O3 128.96(5) . . ?
O2 Cd1 O3 52.86(5) . . ?
O1 Cd1 O9 114.69(6) . 4_545 ?
O10 Cd1 O9 54.30(5) 4_545 4_545 ?
N2 Cd1 O9 147.52(6) . 4_545 ?
N1 Cd1 O9 83.11(6) . 4_545 ?
O2 Cd1 O9 91.64(5) . 4_545 ?
O3 Cd1 O9 96.74(6) . 4_545 ?
O1 Cd1 C4 102.22(7) . 4_545 ?
O10 Cd1 C4 27.11(5) 4_545 4_545 ?
N2 Cd1 C4 127.96(6) . 4_545 ?
N1 Cd1 C4 84.76(6) . 4_545 ?
O2 Cd1 C4 118.25(6) . 4_545 ?
O3 Cd1 C4 116.77(6) . 4_545 ?
O9 Cd1 C4 27.29(5) 4_545 4_545 ?
C4 O9 Cd1 88.47(12) . 4 ?
O10 C4 O9 122.39(18) . . ?
O10 C4 C3 117.62(17) . . ?
O9 C4 C3 119.95(17) . . ?
O10 C4 Cd1 58.48(10) . 4 ?
O9 C4 Cd1 64.24(10) . 4 ?
C3 C4 Cd1 170.97(13) . 4 ?
C4 O10 Cd1 94.41(12) . 4 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_mo_180625a_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1884916'
_audit_update_record             
;
2018-12-13 deposited with the CCDC.	2019-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Cd N2 O9'
_chemical_formula_weight         612.81

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   30.4083(18)
_cell_length_b                   11.8333(7)
_cell_length_c                   15.7632(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.286(2)
_cell_angle_gamma                90.00
_cell_volume                     4897.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9376
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      28.35

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2448
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79087
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         28.37
_reflns_number_total             6097
_reflns_number_gt                5360
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0291P)²+7.7775P] 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         6097
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_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
C16 C 0.28869(7) -0.16355(17) 0.44840(15) 0.0316(4) Uani 1 1 d . . .
Cd1 Cd 0.480047(4) 0.002389(9) 0.344849(9) 0.02091(5) Uani 1 1 d . . .
O1 O 0.54977(5) -0.02622(13) 0.49555(11) 0.0355(3) Uani 1 1 d . . .
O2 O 0.55455(5) 0.04062(12) 0.32030(9) 0.0266(3) Uani 1 1 d . . .
O3 O 0.40671(6) -0.01249(12) 0.34569(11) 0.0327(3) Uani 1 1 d . . .
O4 O 0.67473(5) 0.10025(12) 0.38426(10) 0.0293(3) Uani 1 1 d . . .
O5 O 0.75896(6) 0.13360(15) 0.18691(12) 0.0425(4) Uani 1 1 d . . .
H5 H 0.7739(11) 0.149(3) 0.155(2) 0.064 Uiso 1 1 d . . .
O6 O 0.82023(8) 0.00406(16) 0.24413(16) 0.0568(5) Uani 1 1 d . . .
O7 O 0.80437(6) -0.21035(13) 0.59462(11) 0.0425(4) Uani 1 1 d . . .
O8 O 0.60731(6) -0.10491(12) 0.37101(10) 0.0363(3) Uani 1 1 d . . .
N1 N 0.47985(6) 0.80165(13) 0.34834(12) 0.0301(4) Uani 1 1 d . . .
N2 N 0.48120(6) 0.20030(13) 0.35973(12) 0.0296(3) Uani 1 1 d . . .
O9 O 0.84144(7) -0.24233(16) 0.50691(13) 0.0544(5) Uani 1 1 d . . .
H9 H 0.8535 -0.2960 0.5447 0.082 Uiso 1 1 calc R . .
C1 C 0.41228(7) -0.01324(13) 0.43045(14) 0.0220(3) Uani 1 1 d . . .
C2 C 0.52326(9) 0.2602(2) 0.3960(2) 0.0593(8) Uani 1 1 d . . .
H2 H 0.5541 0.2219 0.4225 0.071 Uiso 1 1 calc R . .
C3 C 0.52428(9) 0.3772(2) 0.3971(2) 0.0603(9) Uani 1 1 d . . .
H3 H 0.5553 0.4148 0.4244 0.072 Uiso 1 1 calc R . .
C4 C 0.47997(7) 0.43807(15) 0.35844(15) 0.0287(4) Uani 1 1 d . . .
C5 C 0.43575(9) 0.37467(19) 0.3208(3) 0.0628(9) Uani 1 1 d . . .
H5A H 0.4043 0.4107 0.2940 0.075 Uiso 1 1 calc R . .
C6 C 0.43819(9) 0.25786(19) 0.3231(3) 0.0587(8) Uani 1 1 d . . .
H6 H 0.4079 0.2176 0.2974 0.070 Uiso 1 1 calc R . .
C7 C 0.47976(7) 0.56380(15) 0.35600(15) 0.0295(4) Uani 1 1 d . . .
C8 C 0.43473(8) 0.62568(16) 0.30871(17) 0.0339(4) Uani 1 1 d . . .
H8 H 0.4035 0.5886 0.2786 0.041 Uiso 1 1 calc R . .
C9 C 0.43642(8) 0.74276(16) 0.30646(16) 0.0326(4) Uani 1 1 d . . .
H9A H 0.4058 0.7822 0.2742 0.039 Uiso 1 1 calc R . .
C10 C 0.52297(8) 0.74255(19) 0.3953(2) 0.0517(7) Uani 1 1 d . . .
H10 H 0.5536 0.7819 0.4263 0.062 Uiso 1 1 calc R . .
C11 C 0.52454(8) 0.62592(19) 0.4003(2) 0.0531(7) Uani 1 1 d . . .
H11 H 0.5557 0.5890 0.4336 0.064 Uiso 1 1 calc R . .
C12 C 0.36988(6) -0.06539(14) 0.44021(12) 0.0202(3) Uani 1 1 d . . .
C13 C 0.63249(6) 0.05583(13) 0.47328(12) 0.0185(3) Uani 1 1 d . . .
C14 C 0.33197(7) -0.12399(15) 0.36013(13) 0.0261(4) Uani 1 1 d . . .
H14 H 0.3338 -0.1306 0.3032 0.031 Uiso 1 1 calc R . .
C15 C 0.29151(7) -0.17265(17) 0.36386(15) 0.0318(4) Uani 1 1 d . . .
H15 H 0.2664 -0.2113 0.3097 0.038 Uiso 1 1 calc R . .
H16 H 0.2606(9) -0.195(2) 0.4515(17) 0.038 Uiso 1 1 d . . .
C17 C 0.59515(7) -0.00906(14) 0.38244(13) 0.0212(3) Uani 1 1 d . . .
C18 C 0.67355(7) 0.10623(15) 0.47154(13) 0.0233(3) Uani 1 1 d . . .
C19 C 0.71564(7) 0.04382(16) 0.38819(13) 0.0245(3) Uani 1 1 d . . .
C20 C 0.72804(7) 0.07326(16) 0.31773(13) 0.0255(4) Uani 1 1 d . . .
H20 H 0.7093 0.1281 0.2710 0.031 Uiso 1 1 calc R . .
C21 C 0.76882(7) 0.01990(17) 0.31775(14) 0.0282(4) Uani 1 1 d . . .
C22 C 0.78557(8) 0.05054(19) 0.24630(16) 0.0342(4) Uani 1 1 d . . .
C23 C 0.79588(8) -0.06412(18) 0.38558(15) 0.0318(4) Uani 1 1 d . . .
H23 H 0.8228 -0.1003 0.3846 0.038 Uiso 1 1 calc R . .
C24 C 0.78263(7) -0.09393(16) 0.45485(14) 0.0296(4) Uani 1 1 d . . .
C25 C 0.74266(7) -0.03960(17) 0.45690(14) 0.0287(4) Uani 1 1 d . . .
H25 H 0.7341 -0.0590 0.5039 0.034 Uiso 1 1 calc R . .
C26 C 0.81033(8) -0.18647(17) 0.52611(15) 0.0318(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C16 C18 1.382(3) 5_656 ?
C16 C15 1.382(3) . ?
C16 H16 0.96(2) . ?
Cd1 O3 2.2438(14) . ?
Cd1 O1 2.2744(14) . ?
Cd1 O2 2.3079(13) 2_655 ?
Cd1 N2 2.3522(16) . ?
Cd1 N1 2.3761(16) 1_545 ?
Cd1 O2 2.5241(13) . ?
O1 C1 1.246(2) 5_656 ?
O2 C17 1.269(2) . ?
O2 Cd1 2.3079(13) 2_655 ?
O3 C1 1.259(2) . ?
O4 C19 1.386(2) . ?
O4 C18 1.396(2) . ?
O5 C22 1.316(3) . ?
O5 H5 0.85(3) . ?
O6 C22 1.205(3) . ?
O7 C26 1.215(2) . ?
O8 C17 1.234(2) . ?
N1 C10 1.333(3) . ?
N1 C9 1.336(2) . ?
N1 Cd1 2.3762(16) 1_565 ?
N2 C2 1.314(3) . ?
N2 C6 1.322(3) . ?
O9 C26 1.308(2) . ?
O9 H9 0.8200 . ?
C1 O1 1.246(2) 5_656 ?
C1 C12 1.506(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 C7 1.488(3) . ?
C5 C6 1.384(3) . ?
C5 H5A 0.9300 . ?
C6 H6 0.9300 . ?
C7 C11 1.387(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14 1.391(2) . ?
C12 C13 1.406(2) 5_656 ?
C13 C18 1.396(2) . ?
C13 C12 1.406(2) 5_656 ?
C13 C17 1.513(2) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C18 C16 1.382(3) 5_656 ?
C19 C20 1.385(2) . ?
C19 C25 1.387(3) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9300 . ?
C21 C23 1.386(3) . ?
C21 C22 1.496(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(3) . ?
C24 C26 1.489(3) . ?
C25 H25 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
C18 C16 C15 119.46(17) 5_656 . ?
C18 C16 H16 119.8(14) 5_656 . ?
C15 C16 H16 120.7(14) . . ?
O3 Cd1 O1 112.82(5) . . ?
O3 Cd1 O2 97.65(5) . 2_655 ?
O1 Cd1 O2 149.53(5) . 2_655 ?
O3 Cd1 N2 92.43(5) . . ?
O1 Cd1 N2 94.87(6) . . ?
O2 Cd1 N2 83.84(5) 2_655 . ?
O3 Cd1 N1 84.68(5) . 1_545 ?
O1 Cd1 N1 80.73(6) . 1_545 ?
O2 Cd1 N1 102.54(5) 2_655 1_545 ?
N2 Cd1 N1 173.28(6) . 1_545 ?
O3 Cd1 O2 170.60(5) . . ?
O1 Cd1 O2 75.57(5) . . ?
O2 Cd1 O2 74.08(5) 2_655 . ?
N2 Cd1 O2 82.38(5) . . ?
N1 Cd1 O2 101.28(5) 1_545 . ?
C1 O1 Cd1 149.02(13) 5_656 . ?
C17 O2 Cd1 119.51(11) . 2_655 ?
C17 O2 Cd1 113.44(11) . . ?
Cd1 O2 Cd1 101.77(5) 2_655 . ?
C1 O3 Cd1 113.86(12) . . ?
C19 O4 C18 116.69(14) . . ?
C22 O5 H5 105(2) . . ?
C10 N1 C9 116.80(18) . . ?
C10 N1 Cd1 121.60(13) . 1_565 ?
C9 N1 Cd1 121.55(12) . 1_565 ?
C2 N2 C6 116.33(19) . . ?
C2 N2 Cd1 122.89(14) . . ?
C6 N2 Cd1 120.52(14) . . ?
C26 O9 H9 109.5 . . ?
O1 C1 O3 123.79(17) 5_656 . ?
O1 C1 C12 119.63(16) 5_656 . ?
O3 C1 C12 116.57(16) . . ?
N2 C2 C3 123.8(2) . . ?
N2 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 115.48(19) . . ?
C3 C4 C7 121.85(18) . . ?
C5 C4 C7 122.67(17) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
N2 C6 C5 123.7(2) . . ?
N2 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
C11 C7 C8 116.22(18) . . ?
C11 C7 C4 121.77(17) . . ?
C8 C7 C4 122.02(17) . . ?
C9 C8 C7 119.99(18) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
N1 C9 C8 123.24(18) . . ?
N1 C9 H9A 118.4 . . ?
C8 C9 H9A 118.4 . . ?
N1 C10 C11 123.5(2) . . ?
N1 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C10 C11 C7 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C7 C11 H11 119.9 . . ?
C14 C12 C13 119.72(15) . 5_656 ?
C14 C12 C1 118.17(15) . . ?
C13 C12 C1 122.11(15) 5_656 . ?
C18 C13 C12 117.93(15) . 5_656 ?
C18 C13 C17 116.73(14) . . ?
C12 C13 C17 125.29(14) 5_656 . ?
C15 C14 C12 121.04(17) . . ?
C15 C14 H14 119.5 . . ?
C12 C14 H14 119.5 . . ?
C16 C15 C14 119.77(17) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O8 C17 O2 124.04(17) . . ?
O8 C17 C13 117.87(15) . . ?
O2 C17 C13 117.98(15) . . ?
C16 C18 O4 120.16(16) 5_656 . ?
C16 C18 C13 122.08(16) 5_656 . ?
O4 C18 C13 117.73(16) . . ?
C20 C19 O4 116.38(16) . . ?
C20 C19 C25 120.76(16) . . ?
O4 C19 C25 122.85(15) . . ?
C19 C20 C21 119.24(17) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C23 C21 C20 120.53(17) . . ?
C23 C21 C22 117.35(17) . . ?
C20 C21 C22 122.12(18) . . ?
O6 C22 O5 123.60(19) . . ?
O6 C22 C21 123.1(2) . . ?
O5 C22 C21 113.32(17) . . ?
C21 C23 C24 119.65(18) . . ?
C21 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.36(18) . . ?
C23 C24 C26 120.18(17) . . ?
C25 C24 C26 119.44(17) . . ?
C19 C25 C24 119.43(17) . . ?
C19 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
O7 C26 O9 122.50(19) . . ?
O7 C26 C24 124.09(18) . . ?
O9 C26 C24 113.40(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Cd1 O1 C1 -107.8(3) . . . 5_656 ?
O2 Cd1 O1 C1 73.0(3) 2_655 . . 5_656 ?
N2 Cd1 O1 C1 -13.1(3) . . . 5_656 ?
N1 Cd1 O1 C1 172.0(3) 1_545 . . 5_656 ?
O2 Cd1 O1 C1 67.7(3) . . . 5_656 ?
O3 Cd1 O2 C17 178.6(3) . . . . ?
O1 Cd1 O2 C17 24.60(12) . . . . ?
O2 Cd1 O2 C17 -152.61(11) 2_655 . . . ?
N2 Cd1 O2 C17 121.66(12) . . . . ?
N1 Cd1 O2 C17 -52.63(13) 1_545 . . . ?
O3 Cd1 O2 Cd1 -51.7(3) . . . 2_655 ?
O1 Cd1 O2 Cd1 154.31(6) . . . 2_655 ?
O2 Cd1 O2 Cd1 -22.91(7) 2_655 . . 2_655 ?
N2 Cd1 O2 Cd1 -108.64(6) . . . 2_655 ?
N1 Cd1 O2 Cd1 77.07(6) 1_545 . . 2_655 ?
O1 Cd1 O3 C1 12.80(13) . . . . ?
O2 Cd1 O3 C1 -167.62(12) 2_655 . . . ?
N2 Cd1 O3 C1 -83.52(12) . . . . ?
N1 Cd1 O3 C1 90.40(12) 1_545 . . . ?
O2 Cd1 O3 C1 -139.7(3) . . . . ?
O3 Cd1 N2 C2 156.3(2) . . . . ?
O1 Cd1 N2 C2 43.2(2) . . . . ?
O2 Cd1 N2 C2 -106.3(2) 2_655 . . . ?
N1 Cd1 N2 C2 91.9(5) 1_545 . . . ?
O2 Cd1 N2 C2 -31.6(2) . . . . ?
O3 Cd1 N2 C6 -29.9(2) . . . . ?
O1 Cd1 N2 C6 -143.0(2) . . . . ?
O2 Cd1 N2 C6 67.6(2) 2_655 . . . ?
N1 Cd1 N2 C6 -94.3(5) 1_545 . . . ?
O2 Cd1 N2 C6 142.3(2) . . . . ?
Cd1 O3 C1 O1 22.4(2) . . . 5_656 ?
Cd1 O3 C1 C12 -157.69(11) . . . . ?
C6 N2 C2 C3 -0.2(5) . . . . ?
Cd1 N2 C2 C3 173.8(3) . . . . ?
N2 C2 C3 C4 -0.5(6) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C7 -178.2(3) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
C7 C4 C5 C6 178.5(3) . . . . ?
C2 N2 C6 C5 0.6(5) . . . . ?
Cd1 N2 C6 C5 -173.6(3) . . . . ?
C4 C5 C6 N2 -0.2(6) . . . . ?
C3 C4 C7 C11 -5.7(3) . . . . ?
C5 C4 C7 C11 175.3(3) . . . . ?
C3 C4 C7 C8 173.9(2) . . . . ?
C5 C4 C7 C8 -5.1(3) . . . . ?
C11 C7 C8 C9 1.1(3) . . . . ?
C4 C7 C8 C9 -178.6(2) . . . . ?
C10 N1 C9 C8 -1.0(3) . . . . ?
Cd1 N1 C9 C8 -178.62(17) 1_565 . . . ?
C7 C8 C9 N1 -0.2(4) . . . . ?
C9 N1 C10 C11 1.5(4) . . . . ?
Cd1 N1 C10 C11 179.1(2) 1_565 . . . ?
N1 C10 C11 C7 -0.6(5) . . . . ?
C8 C7 C11 C10 -0.7(4) . . . . ?
C4 C7 C11 C10 179.0(3) . . . . ?
O1 C1 C12 C14 -170.25(17) 5_656 . . . ?
O3 C1 C12 C14 9.8(2) . . . . ?
O1 C1 C12 C13 10.2(2) 5_656 . . 5_656 ?
O3 C1 C12 C13 -169.76(16) . . . 5_656 ?
C13 C12 C14 C15 0.5(3) 5_656 . . . ?
C1 C12 C14 C15 -179.11(17) . . . . ?
C18 C16 C15 C14 -0.2(3) 5_656 . . . ?
C12 C14 C15 C16 -0.3(3) . . . . ?
Cd1 O2 C17 O8 -30.6(2) 2_655 . . . ?
Cd1 O2 C17 O8 89.49(19) . . . . ?
Cd1 O2 C17 C13 145.52(12) 2_655 . . . ?
Cd1 O2 C17 C13 -94.42(15) . . . . ?
C18 C13 C17 O8 78.5(2) . . . . ?
C12 C13 C17 O8 -98.9(2) 5_656 . . . ?
C18 C13 C17 O2 -97.83(19) . . . . ?
C12 C13 C17 O2 84.8(2) 5_656 . . . ?
C19 O4 C18 C16 63.6(2) . . . 5_656 ?
C19 O4 C18 C13 -118.38(17) . . . . ?
C12 C13 C18 C16 0.4(3) 5_656 . . 5_656 ?
C17 C13 C18 C16 -177.17(17) . . . 5_656 ?
C12 C13 C18 O4 -177.60(15) 5_656 . . . ?
C17 C13 C18 O4 4.8(2) . . . . ?
C18 O4 C19 C20 -155.85(16) . . . . ?
C18 O4 C19 C25 25.5(3) . . . . ?
O4 C19 C20 C21 179.86(17) . . . . ?
C25 C19 C20 C21 -1.4(3) . . . . ?
C19 C20 C21 C23 1.9(3) . . . . ?
C19 C20 C21 C22 -177.64(18) . . . . ?
C23 C21 C22 O6 1.7(3) . . . . ?
C20 C21 C22 O6 -178.7(2) . . . . ?
C23 C21 C22 O5 -177.77(19) . . . . ?
C20 C21 C22 O5 1.8(3) . . . . ?
C20 C21 C23 C24 -1.0(3) . . . . ?
C22 C21 C23 C24 178.56(19) . . . . ?
C21 C23 C24 C25 -0.4(3) . . . . ?
C21 C23 C24 C26 178.10(19) . . . . ?
C20 C19 C25 C24 0.1(3) . . . . ?
O4 C19 C25 C24 178.71(17) . . . . ?
C23 C24 C25 C19 0.8(3) . . . . ?
C26 C24 C25 C19 -177.67(19) . . . . ?
C23 C24 C26 O7 172.7(2) . . . . ?
C25 C24 C26 O7 -8.8(3) . . . . ?
C23 C24 C26 O9 -8.7(3) . . . . ?
C25 C24 C26 O9 169.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.065
