# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_s
_database_code_depnum_ccdc_archive 'CCDC 1540451'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_s                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: After completing the initial structure solution, many diffuse electron density peaks remained in the channels. No satisfactory disorder model could be found, and for further refinements, the contributions of the missing solvent molecules (DMF) to the diffraction pattern were subtracted from the observed data by the ?SQUEEZE? method as implemented in PLATON. The existing solvent molecules (DMF) had been confirmed by the elemental analysis and TGA.
;
# Added during the CSD deposition process: Monday 27 March 2017 01:53 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H20 N6 O8 Zn2'
_chemical_formula_sum            'C36 H20 N6 O8 Zn2'
_chemical_formula_weight         795.36

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           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
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                   10.9279(4)
_cell_length_b                   18.8130(6)
_cell_length_c                   21.3130(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.944(2)
_cell_angle_gamma                90.00
_cell_volume                     4371.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.9712
_cell_measurement_theta_max      27.1043

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8580
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8580
_reflns_number_gt                6017
_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    SHELXTL
_computing_publication_material  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)+(0.0766P)²+8.5505P] 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         8580
_refine_ls_number_parameters     505
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1753
_refine_ls_wR_factor_gt          0.1652
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.050
_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 0.33852(5) 0.32405(3) 0.22854(2) 0.01616(15) Uani 1 1 d . . .
Zn2 Zn 0.34164(5) 0.17052(3) 0.25620(2) 0.01602(15) Uani 1 1 d . . .
O1 O 0.5222(3) 0.30097(18) 0.2286(2) 0.0329(9) Uani 1 1 d . . .
O2 O 0.5246(3) 0.18871(18) 0.2601(2) 0.0358(10) Uani 1 1 d . . .
O3 O 1.1588(3) 0.18785(18) 0.24021(19) 0.0328(9) Uani 1 1 d . . .
O4 O 1.1571(3) 0.30657(19) 0.24182(19) 0.0328(9) Uani 1 1 d . . .
O7 O 0.3380(4) 0.22424(19) 0.33835(16) 0.0324(9) Uani 1 1 d . . .
O8 O 0.3630(4) 0.34013(19) 0.32281(16) 0.0326(9) Uani 1 1 d . . .
N1 N 0.3309(3) 0.42525(19) 0.19435(17) 0.0167(8) Uani 1 1 d . . .
N2 N 0.4120(4) 0.5872(2) 0.03022(19) 0.0244(9) Uani 1 1 d . . .
N3 N 0.4139(4) 0.5884(2) -0.03476(18) 0.0236(9) Uani 1 1 d . . .
N4 N 0.3232(3) 0.48966(19) -0.00753(17) 0.0170(8) Uani 1 1 d . . .
N5 N 0.2595(5) 0.4256(2) -0.0107(2) 0.0343(11) Uani 1 1 d . . .
H5A H 0.2363 0.4063 0.0231 0.041 Uiso 1 1 calc R . .
H5B H 0.2432 0.4053 -0.0465 0.041 Uiso 1 1 calc R . .
N6 N 0.3393(3) 0.43000(19) -0.20933(18) 0.0169(8) Uani 1 1 d . . .
C1 C 0.3230(5) 0.4783(3) 0.2351(2) 0.0255(11) Uani 1 1 d . . .
H1A H 0.3166 0.4677 0.2773 0.031 Uiso 1 1 calc R . .
C2 C 0.3239(6) 0.5486(3) 0.2168(3) 0.0374(14) Uani 1 1 d . . .
H2B H 0.3196 0.5846 0.2465 0.045 Uiso 1 1 calc R . .
C3 C 0.3312(6) 0.5648(3) 0.1545(2) 0.0316(13) Uani 1 1 d . . .
H3B H 0.3323 0.6120 0.1414 0.038 Uiso 1 1 calc R . .
C4 C 0.3370(4) 0.5097(2) 0.1111(2) 0.0186(9) Uani 1 1 d . . .
C5 C 0.3370(4) 0.4399(2) 0.1336(2) 0.0190(10) Uani 1 1 d . . .
H5C H 0.3414 0.4026 0.1052 0.023 Uiso 1 1 calc R . .
C6 C 0.3561(4) 0.5284(2) 0.0449(2) 0.0186(10) Uani 1 1 d . . .
C7 C 0.3613(4) 0.5286(2) -0.0566(2) 0.0185(9) Uani 1 1 d . . .
C8 C 0.3465(4) 0.5127(2) -0.1239(2) 0.0161(9) Uani 1 1 d . . .
C9 C 0.3440(5) 0.5680(2) -0.1668(2) 0.0272(11) Uani 1 1 d . . .
H9A H 0.3463 0.6148 -0.1527 0.033 Uiso 1 1 calc R . .
C10 C 0.3382(5) 0.5537(3) -0.2302(2) 0.0309(12) Uani 1 1 d . . .
H10A H 0.3360 0.5907 -0.2593 0.037 Uiso 1 1 calc R . .
C11 C 0.3357(5) 0.4847(3) -0.2499(2) 0.0258(11) Uani 1 1 d . . .
H11A H 0.3313 0.4752 -0.2928 0.031 Uiso 1 1 calc R . .
C12 C 0.3448(4) 0.4430(2) -0.1477(2) 0.0176(9) Uani 1 1 d . . .
H12A H 0.3475 0.4050 -0.1197 0.021 Uiso 1 1 calc R . .
C13 C 0.3490(5) 0.2869(3) 0.3574(2) 0.0234(11) Uani 1 1 d . . .
C14 C 0.3516(4) 0.2959(2) 0.4267(2) 0.0194(10) Uani 1 1 d . . .
C15 C 0.4172(5) 0.2486(2) 0.4631(2) 0.0239(11) Uani 1 1 d . . .
H15A H 0.4658 0.2153 0.4443 0.029 Uiso 1 1 calc R . .
C16 C 0.4134(5) 0.2490(2) 0.5294(2) 0.0234(11) Uani 1 1 d . . .
H16A H 0.4576 0.2154 0.5536 0.028 Uiso 1 1 calc R . .
C17 C 0.3453(4) 0.2982(2) 0.5577(2) 0.0193(10) Uani 1 1 d . . .
C19 C 0.2811(5) 0.3518(3) 0.5223(2) 0.0286(12) Uani 1 1 d . . .
C20 C 0.2128(6) 0.4069(3) 0.5492(3) 0.0437(15) Uani 1 1 d . . .
H20A H 0.2089 0.4077 0.5927 0.052 Uiso 1 1 calc R . .
C21 C 0.1525(7) 0.4590(4) 0.5144(3) 0.061(2) Uani 1 1 d U . .
H21A H 0.1105 0.4949 0.5338 0.073 Uiso 1 1 calc R . .
C22 C 0.1557(9) 0.4565(5) 0.4481(4) 0.091(4) Uani 1 1 d . . .
H22A H 0.1159 0.4916 0.4237 0.110 Uiso 1 1 calc R . .
C23 C 0.2167(7) 0.4028(4) 0.4192(3) 0.0541(19) Uani 1 1 d . . .
H23A H 0.2131 0.4006 0.3755 0.065 Uiso 1 1 calc R . .
C24 C 0.2848(5) 0.3511(3) 0.4549(2) 0.0303(12) Uani 1 1 d . . .
C25 C 0.5748(4) 0.2447(2) 0.2444(2) 0.0184(10) Uani 1 1 d . . .
C26 C 0.7132(5) 0.2447(2) 0.2437(3) 0.0255(11) Uani 1 1 d . . .
C27 C 0.7838(5) 0.2779(3) 0.2932(3) 0.0326(13) Uani 1 1 d . . .
C28 C 0.9125(5) 0.2797(3) 0.2908(3) 0.0407(15) Uani 1 1 d . . .
C29 C 0.9675(5) 0.2467(2) 0.2425(3) 0.0273(12) Uani 1 1 d . . .
C30 C 1.1063(5) 0.2475(3) 0.2413(3) 0.0261(11) Uani 1 1 d . . .
C31 C 0.8977(5) 0.2126(3) 0.1940(3) 0.0385(14) Uani 1 1 d . . .
C32 C 0.7682(5) 0.2124(3) 0.1938(3) 0.0340(13) Uani 1 1 d . . .
C33 C 0.6974(10) 0.1774(6) 0.1401(5) 0.029(2) Uani 0.50 1 d PU . .
H33A H 0.6123 0.1776 0.1397 0.035 Uiso 0.50 1 calc PR . .
C33' C 0.7225(11) 0.3075(6) 0.3497(5) 0.036(3) Uani 0.50 1 d PU . .
H33B H 0.6381 0.3026 0.3511 0.044 Uiso 0.50 1 calc PR . .
C34 C 0.7511(12) 0.1444(7) 0.0907(6) 0.047(3) Uani 0.50 1 d PU . .
H34A H 0.7015 0.1201 0.0607 0.056 Uiso 0.50 1 calc PR . .
C34' C 0.7871(15) 0.3410(9) 0.3984(8) 0.064(4) Uani 0.50 1 d PU . .
H34B H 0.7466 0.3622 0.4305 0.077 Uiso 0.50 1 calc PR . .
C35 C 0.8757(12) 0.1466(7) 0.0849(7) 0.048(3) Uani 0.50 1 d PU . .
H35A H 0.9099 0.1289 0.0493 0.058 Uiso 0.50 1 calc PR . .
C35' C 0.9180(14) 0.3429(8) 0.3989(7) 0.055(4) Uani 0.50 1 d PU . .
H35C H 0.9638 0.3639 0.4324 0.066 Uiso 0.50 1 calc PR . .
C36 C 0.9511(10) 0.1773(6) 0.1357(5) 0.034(2) Uani 0.50 1 d PU . .
H36A H 1.0358 0.1761 0.1337 0.041 Uiso 0.50 1 calc PR . .
C36' C 0.9783(13) 0.3124(7) 0.3477(6) 0.047(3) Uani 0.50 1 d PU . .
H36B H 1.0636 0.3130 0.3499 0.056 Uiso 0.50 1 calc PR . .
C18 C 0.3370(5) 0.2903(3) 0.6276(2) 0.0208(10) Uani 1 1 d . . .
O6 O 0.3500(4) 0.34404(19) 0.66244(16) 0.0325(9) Uani 1 1 d . . .
O5 O 0.3185(4) 0.22853(19) 0.64581(16) 0.0336(9) 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 O5 2.020(3) 4_565 ?
Zn1 O8 2.031(3) . ?
Zn1 N1 2.038(4) . ?
Zn1 O4 2.049(4) 1_455 ?
Zn1 O1 2.054(3) . ?
Zn1 Zn2 2.9477(7) . ?
Zn2 O7 2.024(3) . ?
Zn2 O2 2.025(4) . ?
Zn2 O6 2.025(3) 4_565 ?
Zn2 N6 2.030(4) 4_566 ?
Zn2 O3 2.030(4) 1_455 ?
O1 C25 1.239(5) . ?
O2 C25 1.245(6) . ?
O3 C30 1.262(6) . ?
O3 Zn2 2.030(4) 1_655 ?
O4 C30 1.241(6) . ?
O4 Zn1 2.049(4) 1_655 ?
O7 C13 1.249(6) . ?
O8 C13 1.260(6) . ?
N1 C1 1.330(6) . ?
N1 C5 1.331(6) . ?
N2 C6 1.312(6) . ?
N2 N3 1.387(6) . ?
N3 C7 1.333(6) . ?
N4 C6 1.362(6) . ?
N4 C7 1.364(6) . ?
N4 N5 1.391(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C12 1.334(6) . ?
N6 C11 1.342(6) . ?
N6 Zn2 2.030(4) 4_565 ?
C1 C2 1.378(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.370(7) . ?
C2 H2B 0.9300 . ?
C3 C4 1.394(7) . ?
C3 H3B 0.9300 . ?
C4 C5 1.397(6) . ?
C4 C6 1.484(6) . ?
C5 H5C 0.9300 . ?
C7 C8 1.463(6) . ?
C8 C9 1.383(6) . ?
C8 C12 1.405(6) . ?
C9 C10 1.376(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.365(7) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.485(6) . ?
C14 C15 1.354(7) . ?
C14 C24 1.425(7) . ?
C15 C16 1.416(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.355(7) . ?
C16 H16A 0.9300 . ?
C17 C19 1.416(7) . ?
C17 C18 1.506(6) . ?
C19 C20 1.421(7) . ?
C19 C24 1.442(7) . ?
C20 C21 1.370(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.416(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.414(8) . ?
C23 H23A 0.9300 . ?
C25 C26 1.513(7) . ?
C26 C32 1.396(8) . ?
C26 C27 1.409(8) . ?
C27 C28 1.412(8) . ?
C27 C33' 1.522(13) . ?
C28 C29 1.376(8) . ?
C28 C36' 1.498(14) . ?
C29 C31 1.398(8) . ?
C29 C30 1.518(7) . ?
C31 C32 1.415(7) . ?
C31 C36 1.557(12) . ?
C32 C33 1.490(12) . ?
C33 C34 1.387(16) . ?
C33 H33A 0.9300 . ?
C33' C34' 1.369(19) . ?
C33' H33B 0.9300 . ?
C34 C35 1.376(18) . ?
C34 H34A 0.9300 . ?
C34' C35' 1.43(2) . ?
C34' H34B 0.9300 . ?
C35 C36 1.436(17) . ?
C35 H35A 0.9300 . ?
C35' C36' 1.434(19) . ?
C35' H35C 0.9300 . ?
C36 H36A 0.9300 . ?
C36' H36B 0.9300 . ?
C18 O5 1.246(6) . ?
C18 O6 1.257(6) . ?
O6 Zn2 2.025(3) 4_566 ?
O5 Zn1 2.020(3) 4_566 ?

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
O5 Zn1 O8 159.24(15) 4_565 . ?
O5 Zn1 N1 98.40(15) 4_565 . ?
O8 Zn1 N1 102.35(15) . . ?
O5 Zn1 O4 89.66(17) 4_565 1_455 ?
O8 Zn1 O4 87.15(16) . 1_455 ?
N1 Zn1 O4 100.57(15) . 1_455 ?
O5 Zn1 O1 86.80(17) 4_565 . ?
O8 Zn1 O1 88.20(17) . . ?
N1 Zn1 O1 102.32(14) . . ?
O4 Zn1 O1 157.11(15) 1_455 . ?
O5 Zn1 Zn2 72.17(10) 4_565 . ?
O8 Zn1 Zn2 87.08(10) . . ?
N1 Zn1 Zn2 170.55(11) . . ?
O4 Zn1 Zn2 79.22(10) 1_455 . ?
O1 Zn1 Zn2 78.16(10) . . ?
O7 Zn2 O2 87.59(17) . . ?
O7 Zn2 O6 157.79(15) . 4_565 ?
O2 Zn2 O6 87.25(17) . 4_565 ?
O7 Zn2 N6 98.66(15) . 4_566 ?
O2 Zn2 N6 100.36(14) . 4_566 ?
O6 Zn2 N6 103.52(15) 4_565 4_566 ?
O7 Zn2 O3 89.29(16) . 1_455 ?
O2 Zn2 O3 159.65(14) . 1_455 ?
O6 Zn2 O3 88.08(16) 4_565 1_455 ?
N6 Zn2 O3 100.00(15) 4_566 1_455 ?
O7 Zn2 Zn1 71.53(10) . . ?
O2 Zn2 Zn1 80.81(10) . . ?
O6 Zn2 Zn1 86.32(10) 4_565 . ?
N6 Zn2 Zn1 170.12(11) 4_566 . ?
O3 Zn2 Zn1 79.12(10) 1_455 . ?
C25 O1 Zn1 128.0(3) . . ?
C25 O2 Zn2 125.7(3) . . ?
C30 O3 Zn2 125.7(3) . 1_655 ?
C30 O4 Zn1 125.4(3) . 1_655 ?
C13 O7 Zn2 138.2(3) . . ?
C13 O8 Zn1 116.6(3) . . ?
C1 N1 C5 119.3(4) . . ?
C1 N1 Zn1 118.1(3) . . ?
C5 N1 Zn1 122.5(3) . . ?
C6 N2 N3 106.9(4) . . ?
C7 N3 N2 107.4(4) . . ?
C6 N4 C7 105.3(4) . . ?
C6 N4 N5 127.4(4) . . ?
C7 N4 N5 127.3(4) . . ?
N4 N5 H5A 120.0 . . ?
N4 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C12 N6 C11 119.4(4) . . ?
C12 N6 Zn2 121.8(3) . 4_565 ?
C11 N6 Zn2 118.8(3) . 4_565 ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2B 120.3 . . ?
C1 C2 H2B 120.3 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 H3B 120.5 . . ?
C4 C3 H3B 120.5 . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C6 118.0(4) . . ?
C5 C4 C6 123.5(4) . . ?
N1 C5 C4 121.9(4) . . ?
N1 C5 H5C 119.1 . . ?
C4 C5 H5C 119.1 . . ?
N2 C6 N4 110.9(4) . . ?
N2 C6 C4 121.7(4) . . ?
N4 C6 C4 127.4(4) . . ?
N3 C7 N4 109.4(4) . . ?
N3 C7 C8 122.0(4) . . ?
N4 C7 C8 128.5(4) . . ?
C9 C8 C12 117.6(4) . . ?
C9 C8 C7 119.4(4) . . ?
C12 C8 C7 122.8(4) . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
N6 C11 C10 122.2(5) . . ?
N6 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
N6 C12 C8 121.7(4) . . ?
N6 C12 H12A 119.2 . . ?
C8 C12 H12A 119.2 . . ?
O7 C13 O8 124.9(4) . . ?
O7 C13 C14 115.3(4) . . ?
O8 C13 C14 119.8(4) . . ?
C15 C14 C24 120.3(4) . . ?
C15 C14 C13 117.9(4) . . ?
C24 C14 C13 121.8(4) . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C19 121.2(4) . . ?
C16 C17 C18 116.4(4) . . ?
C19 C17 C18 122.3(4) . . ?
C17 C19 C20 124.1(5) . . ?
C17 C19 C24 118.5(4) . . ?
C20 C19 C24 117.4(5) . . ?
C21 C20 C19 123.3(6) . . ?
C21 C20 H20A 118.3 . . ?
C19 C20 H20A 118.3 . . ?
C20 C21 C22 118.2(7) . . ?
C20 C21 H21A 120.9 . . ?
C22 C21 H21A 120.9 . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C14 122.7(5) . . ?
C23 C24 C19 118.7(5) . . ?
C14 C24 C19 118.5(4) . . ?
O1 C25 O2 126.3(4) . . ?
O1 C25 C26 116.3(4) . . ?
O2 C25 C26 117.4(4) . . ?
C32 C26 C27 121.4(5) . . ?
C32 C26 C25 119.4(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 118.7(5) . . ?
C26 C27 C33' 120.4(6) . . ?
C28 C27 C33' 120.8(7) . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 C36' 125.5(7) . . ?
C27 C28 C36' 113.9(7) . . ?
C28 C29 C31 121.1(5) . . ?
C28 C29 C30 119.7(5) . . ?
C31 C29 C30 119.2(5) . . ?
O4 C30 O3 126.3(5) . . ?
O4 C30 C29 117.1(4) . . ?
O3 C30 C29 116.5(4) . . ?
C29 C31 C32 119.9(6) . . ?
C29 C31 C36 124.7(6) . . ?
C32 C31 C36 115.3(7) . . ?
C26 C32 C31 118.7(5) . . ?
C26 C32 C33 123.3(6) . . ?
C31 C32 C33 117.9(6) . . ?
C34 C33 C32 123.9(10) . . ?
C34 C33 H33A 118.1 . . ?
C32 C33 H33A 118.1 . . ?
C34' C33' C27 122.5(11) . . ?
C34' C33' H33B 118.8 . . ?
C27 C33' H33B 118.8 . . ?
C35 C34 C33 121.8(12) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C33' C34' C35' 118.7(14) . . ?
C33' C34' H34B 120.6 . . ?
C35' C34' H34B 120.6 . . ?
C34 C35 C36 117.7(12) . . ?
C34 C35 H35A 121.2 . . ?
C36 C35 H35A 121.2 . . ?
C34' C35' C36' 119.7(13) . . ?
C34' C35' H35C 120.1 . . ?
C36' C35' H35C 120.1 . . ?
C35 C36 C31 123.0(10) . . ?
C35 C36 H36A 118.5 . . ?
C31 C36 H36A 118.5 . . ?
C35' C36' C28 124.1(12) . . ?
C35' C36' H36B 118.0 . . ?
C28 C36' H36B 118.0 . . ?
O5 C18 O6 125.4(4) . . ?
O5 C18 C17 115.0(4) . . ?
O6 C18 C17 119.6(4) . . ?
C18 O6 Zn2 117.6(3) . 4_566 ?
C18 O5 Zn1 135.9(3) . 4_566 ?

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
O5 Zn1 Zn2 O7 -172.31(18) 4_565 . . . ?
O8 Zn1 Zn2 O7 8.48(17) . . . . ?
N1 Zn1 Zn2 O7 -168.8(7) . . . . ?
O4 Zn1 Zn2 O7 -79.17(17) 1_455 . . . ?
O1 Zn1 Zn2 O7 97.26(17) . . . . ?
O5 Zn1 Zn2 O2 97.16(18) 4_565 . . . ?
O8 Zn1 Zn2 O2 -82.04(17) . . . . ?
N1 Zn1 Zn2 O2 100.7(7) . . . . ?
O4 Zn1 Zn2 O2 -169.69(17) 1_455 . . . ?
O1 Zn1 Zn2 O2 6.73(18) . . . . ?
O5 Zn1 Zn2 O6 9.36(17) 4_565 . . 4_565 ?
O8 Zn1 Zn2 O6 -169.84(16) . . . 4_565 ?
N1 Zn1 Zn2 O6 12.9(7) . . . 4_565 ?
O4 Zn1 Zn2 O6 102.51(16) 1_455 . . 4_565 ?
O1 Zn1 Zn2 O6 -81.07(17) . . . 4_565 ?
O5 Zn1 Zn2 N6 -165.2(6) 4_565 . . 4_566 ?
O8 Zn1 Zn2 N6 15.6(6) . . . 4_566 ?
N1 Zn1 Zn2 N6 -161.7(9) . . . 4_566 ?
O4 Zn1 Zn2 N6 -72.1(6) 1_455 . . 4_566 ?
O1 Zn1 Zn2 N6 104.4(6) . . . 4_566 ?
O5 Zn1 Zn2 O3 -79.39(17) 4_565 . . 1_455 ?
O8 Zn1 Zn2 O3 101.40(17) . . . 1_455 ?
N1 Zn1 Zn2 O3 -75.9(7) . . . 1_455 ?
O4 Zn1 Zn2 O3 13.75(16) 1_455 . . 1_455 ?
O1 Zn1 Zn2 O3 -169.82(17) . . . 1_455 ?
O5 Zn1 O1 C25 -80.8(5) 4_565 . . . ?
O8 Zn1 O1 C25 79.1(4) . . . . ?
N1 Zn1 O1 C25 -178.7(4) . . . . ?
O4 Zn1 O1 C25 0.7(7) 1_455 . . . ?
Zn2 Zn1 O1 C25 -8.3(4) . . . . ?
O7 Zn2 O2 C25 -80.8(4) . . . . ?
O6 Zn2 O2 C25 77.6(4) 4_565 . . . ?
N6 Zn2 O2 C25 -179.1(4) 4_566 . . . ?
O3 Zn2 O2 C25 0.7(8) 1_455 . . . ?
Zn1 Zn2 O2 C25 -9.1(4) . . . . ?
O2 Zn2 O7 C13 71.3(6) . . . . ?
O6 Zn2 O7 C13 -5.4(9) 4_565 . . . ?
N6 Zn2 O7 C13 171.4(5) 4_566 . . . ?
O3 Zn2 O7 C13 -88.6(6) 1_455 . . . ?
Zn1 Zn2 O7 C13 -9.8(5) . . . . ?
O5 Zn1 O8 C13 -14.2(7) 4_565 . . . ?
N1 Zn1 O8 C13 167.5(4) . . . . ?
O4 Zn1 O8 C13 67.3(4) 1_455 . . . ?
O1 Zn1 O8 C13 -90.3(4) . . . . ?
Zn2 Zn1 O8 C13 -12.0(4) . . . . ?
O5 Zn1 N1 C1 170.4(4) 4_565 . . . ?
O8 Zn1 N1 C1 -10.2(4) . . . . ?
O4 Zn1 N1 C1 79.1(4) 1_455 . . . ?
O1 Zn1 N1 C1 -101.1(4) . . . . ?
Zn2 Zn1 N1 C1 167.0(5) . . . . ?
O5 Zn1 N1 C5 -11.5(4) 4_565 . . . ?
O8 Zn1 N1 C5 167.9(4) . . . . ?
O4 Zn1 N1 C5 -102.7(4) 1_455 . . . ?
O1 Zn1 N1 C5 77.0(4) . . . . ?
Zn2 Zn1 N1 C5 -14.9(9) . . . . ?
C6 N2 N3 C7 -1.6(5) . . . . ?
C5 N1 C1 C2 -1.7(8) . . . . ?
Zn1 N1 C1 C2 176.5(5) . . . . ?
N1 C1 C2 C3 1.1(9) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C2 C3 C4 C6 -174.6(5) . . . . ?
C1 N1 C5 C4 0.9(7) . . . . ?
Zn1 N1 C5 C4 -177.2(4) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C6 C4 C5 N1 173.7(4) . . . . ?
N3 N2 C6 N4 1.4(5) . . . . ?
N3 N2 C6 C4 -179.8(4) . . . . ?
C7 N4 C6 N2 -0.6(5) . . . . ?
N5 N4 C6 N2 -178.0(4) . . . . ?
C7 N4 C6 C4 -179.4(4) . . . . ?
N5 N4 C6 C4 3.3(8) . . . . ?
C3 C4 C6 N2 26.3(7) . . . . ?
C5 C4 C6 N2 -147.0(5) . . . . ?
C3 C4 C6 N4 -155.1(5) . . . . ?
C5 C4 C6 N4 31.7(8) . . . . ?
N2 N3 C7 N4 1.3(5) . . . . ?
N2 N3 C7 C8 179.3(4) . . . . ?
C6 N4 C7 N3 -0.4(5) . . . . ?
N5 N4 C7 N3 176.9(4) . . . . ?
C6 N4 C7 C8 -178.3(4) . . . . ?
N5 N4 C7 C8 -1.0(8) . . . . ?
N3 C7 C8 C9 -24.0(7) . . . . ?
N4 C7 C8 C9 153.6(5) . . . . ?
N3 C7 C8 C12 150.6(5) . . . . ?
N4 C7 C8 C12 -31.7(7) . . . . ?
C12 C8 C9 C10 0.9(8) . . . . ?
C7 C8 C9 C10 175.8(5) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C12 N6 C11 C10 0.4(8) . . . . ?
Zn2 N6 C11 C10 -177.7(4) 4_565 . . . ?
C9 C10 C11 N6 -0.3(9) . . . . ?
C11 N6 C12 C8 0.2(7) . . . . ?
Zn2 N6 C12 C8 178.2(3) 4_565 . . . ?
C9 C8 C12 N6 -0.9(7) . . . . ?
C7 C8 C12 N6 -175.6(4) . . . . ?
Zn2 O7 C13 O8 3.1(9) . . . . ?
Zn2 O7 C13 C14 -173.6(4) . . . . ?
Zn1 O8 C13 O7 10.3(7) . . . . ?
Zn1 O8 C13 C14 -173.2(3) . . . . ?
O7 C13 C14 C15 41.6(7) . . . . ?
O8 C13 C14 C15 -135.3(5) . . . . ?
O7 C13 C14 C24 -136.7(5) . . . . ?
O8 C13 C14 C24 46.4(7) . . . . ?
C24 C14 C15 C16 5.3(8) . . . . ?
C13 C14 C15 C16 -173.0(5) . . . . ?
C14 C15 C16 C17 -1.5(8) . . . . ?
C15 C16 C17 C19 -2.7(8) . . . . ?
C15 C16 C17 C18 174.4(5) . . . . ?
C16 C17 C19 C20 -176.9(6) . . . . ?
C18 C17 C19 C20 6.1(9) . . . . ?
C16 C17 C19 C24 2.9(8) . . . . ?
C18 C17 C19 C24 -174.0(5) . . . . ?
C17 C19 C20 C21 179.2(7) . . . . ?
C24 C19 C20 C21 -0.7(10) . . . . ?
C19 C20 C21 C22 1.8(13) . . . . ?
C20 C21 C22 C23 0.7(15) . . . . ?
C21 C22 C23 C24 -4.2(15) . . . . ?
C22 C23 C24 C14 -178.4(8) . . . . ?
C22 C23 C24 C19 5.1(12) . . . . ?
C15 C14 C24 C23 178.7(6) . . . . ?
C13 C14 C24 C23 -3.1(9) . . . . ?
C15 C14 C24 C19 -4.9(8) . . . . ?
C13 C14 C24 C19 173.4(5) . . . . ?
C17 C19 C24 C23 177.4(6) . . . . ?
C20 C19 C24 C23 -2.7(9) . . . . ?
C17 C19 C24 C14 0.8(8) . . . . ?
C20 C19 C24 C14 -179.3(6) . . . . ?
Zn1 O1 C25 O2 4.6(8) . . . . ?
Zn1 O1 C25 C26 -175.9(3) . . . . ?
Zn2 O2 C25 O1 6.4(8) . . . . ?
Zn2 O2 C25 C26 -173.1(3) . . . . ?
O1 C25 C26 C32 -102.0(6) . . . . ?
O2 C25 C26 C32 77.5(6) . . . . ?
O1 C25 C26 C27 77.2(6) . . . . ?
O2 C25 C26 C27 -103.3(6) . . . . ?
C32 C26 C27 C28 1.6(8) . . . . ?
C25 C26 C27 C28 -177.6(5) . . . . ?
C32 C26 C27 C33' -175.1(7) . . . . ?
C25 C26 C27 C33' 5.7(8) . . . . ?
C26 C27 C28 C29 -3.0(8) . . . . ?
C33' C27 C28 C29 173.6(7) . . . . ?
C26 C27 C28 C36' -176.5(7) . . . . ?
C33' C27 C28 C36' 0.2(10) . . . . ?
C27 C28 C29 C31 1.9(8) . . . . ?
C36' C28 C29 C31 174.6(8) . . . . ?
C27 C28 C29 C30 -178.6(5) . . . . ?
C36' C28 C29 C30 -5.9(10) . . . . ?
Zn1 O4 C30 O3 9.3(8) 1_655 . . . ?
Zn1 O4 C30 C29 -171.3(4) 1_655 . . . ?
Zn2 O3 C30 O4 12.7(8) 1_655 . . . ?
Zn2 O3 C30 C29 -166.7(4) 1_655 . . . ?
C28 C29 C30 O4 -57.1(7) . . . . ?
C31 C29 C30 O4 122.4(6) . . . . ?
C28 C29 C30 O3 122.4(6) . . . . ?
C31 C29 C30 O3 -58.1(7) . . . . ?
C28 C29 C31 C32 0.6(8) . . . . ?
C30 C29 C31 C32 -178.9(5) . . . . ?
C28 C29 C31 C36 176.6(7) . . . . ?
C30 C29 C31 C36 -2.9(9) . . . . ?
C27 C26 C32 C31 0.9(8) . . . . ?
C25 C26 C32 C31 -179.8(5) . . . . ?
C27 C26 C32 C33 -179.3(7) . . . . ?
C25 C26 C32 C33 0.0(9) . . . . ?
C29 C31 C32 C26 -2.0(8) . . . . ?
C36 C31 C32 C26 -178.4(6) . . . . ?
C29 C31 C32 C33 178.1(6) . . . . ?
C36 C31 C32 C33 1.8(9) . . . . ?
C26 C32 C33 C34 -179.2(9) . . . . ?
C31 C32 C33 C34 0.7(13) . . . . ?
C26 C27 C33' C34' -179.1(11) . . . . ?
C28 C27 C33' C34' 4.3(15) . . . . ?
C32 C33 C34 C35 -5.5(19) . . . . ?
C27 C33' C34' C35' -6(2) . . . . ?
C33 C34 C35 C36 7(2) . . . . ?
C33' C34' C35' C36' 2(2) . . . . ?
C34 C35 C36 C31 -4.5(18) . . . . ?
C29 C31 C36 C35 -176.1(9) . . . . ?
C32 C31 C36 C35 0.1(13) . . . . ?
C34' C35' C36' C28 2(2) . . . . ?
C29 C28 C36' C35' -176.3(10) . . . . ?
C27 C28 C36' C35' -3.2(15) . . . . ?
C16 C17 C18 O5 -44.4(7) . . . . ?
C19 C17 C18 O5 132.7(5) . . . . ?
C16 C17 C18 O6 134.9(5) . . . . ?
C19 C17 C18 O6 -48.0(7) . . . . ?
O5 C18 O6 Zn2 0.6(7) . . . 4_566 ?
C17 C18 O6 Zn2 -178.7(3) . . . 4_566 ?
O6 C18 O5 Zn1 -17.8(9) . . . 4_566 ?
C17 C18 O5 Zn1 161.4(4) . . . 4_566 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.110
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1540452'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-06-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_s                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check
RESPONSE: O5 is from solvent molecule  H2O.
;
# Added during the CSD deposition process: Monday 27 March 2017 01:53 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H18 Cd N8 O4, O'
_chemical_formula_sum            'C22 H18 Cd N8 O5'
_chemical_formula_weight         586.85

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc

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                   10.9463(3)
_cell_length_b                   17.9650(5)
_cell_length_c                   13.4705(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.026(2)
_cell_angle_gamma                90.00
_cell_volume                     2245.82(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.9984
_cell_measurement_theta_max      27.9664

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            7211
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4194
_reflns_number_gt                3627
_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    SHELXTL
_computing_publication_material  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)+(0.0000P)²+1.0359P] 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         4194
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0768
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 -0.843697(19) 0.071383(10) 0.041431(17) 0.01192(9) Uani 1 1 d . . .
O1 O -0.5986(2) 0.10886(11) 0.18221(18) 0.0187(4) Uani 1 1 d . . .
O2 O -0.7522(2) 0.19205(11) 0.05753(18) 0.0183(4) Uani 1 1 d . . .
O3 O -0.2113(2) 0.45559(12) 0.3720(2) 0.0265(5) Uani 1 1 d . . .
O4 O -0.0459(2) 0.38216(13) 0.37315(19) 0.0223(5) Uani 1 1 d . . .
N1 N -0.7516(2) 0.02430(14) -0.0616(2) 0.0169(5) Uani 1 1 d . . .
N2 N -0.6365(2) 0.02164(15) -0.1549(2) 0.0192(5) Uani 1 1 d . . .
N3 N -0.7263(3) -0.02219(15) -0.4158(2) 0.0221(6) Uani 1 1 d . . .
N4 N -0.8497(3) -0.00675(15) -0.5239(2) 0.0230(6) Uani 1 1 d . . .
N5 N -0.7935(3) 0.09256(14) -0.4151(2) 0.0163(5) Uani 1 1 d . . .
N6 N -0.7937(3) 0.16168(15) -0.3675(3) 0.0250(6) Uani 1 1 d . . .
H6A H -0.7296 0.1715 -0.2956 0.030 Uiso 1 1 calc R . .
H6B H -0.8579 0.1943 -0.4100 0.030 Uiso 1 1 calc R . .
N7 N -0.9859(3) 0.12032(15) -0.7133(2) 0.0190(5) Uani 1 1 d . . .
N8 N -0.9362(2) 0.10798(14) -0.8505(2) 0.0162(5) Uani 1 1 d . . .
C1 C -0.7127(3) -0.04814(18) -0.0666(3) 0.0197(6) Uani 1 1 d . . .
H1A H -0.7314 -0.0892 -0.0346 0.024 Uiso 1 1 calc R . .
C2 C -0.6437(3) -0.05044(18) -0.1249(3) 0.0199(6) Uani 1 1 d . . .
H2A H -0.6080 -0.0925 -0.1415 0.024 Uiso 1 1 calc R . .
C3 C -0.7038(3) 0.06464(17) -0.1158(3) 0.0182(6) Uani 1 1 d . . .
H3B H -0.7149 0.1159 -0.1259 0.022 Uiso 1 1 calc R . .
C4 C -0.5796(3) 0.0459(2) -0.2271(3) 0.0226(7) Uani 1 1 d . . .
H4B H -0.4974 0.0155 -0.2100 0.027 Uiso 1 1 calc R . .
H4C H -0.5482 0.0973 -0.2096 0.027 Uiso 1 1 calc R . .
C5 C -0.6954(3) 0.03835(17) -0.3530(3) 0.0180(6) Uani 1 1 d . . .
C6 C -0.8879(3) 0.06165(17) -0.5215(3) 0.0193(6) Uani 1 1 d . . .
C7 C -1.0133(3) 0.1009(2) -0.6209(3) 0.0267(7) Uani 1 1 d . . .
H7A H -1.0976 0.0691 -0.6534 0.032 Uiso 1 1 calc R . .
H7B H -1.0332 0.1459 -0.5922 0.032 Uiso 1 1 calc R . .
C8 C -0.9463(3) 0.07340(17) -0.7692(3) 0.0174(6) Uani 1 1 d . . .
H8 H -0.9283 0.0229 -0.7524 0.021 Uiso 1 1 calc R . .
C9 C -0.9723(3) 0.18106(17) -0.8457(3) 0.0201(6) Uani 1 1 d . . .
H9 H -0.9749 0.2191 -0.8937 0.024 Uiso 1 1 calc R . .
C10 C -1.0030(3) 0.18937(17) -0.7618(3) 0.0218(7) Uani 1 1 d . . .
H10A H -1.0301 0.2329 -0.7412 0.026 Uiso 1 1 calc R . .
C11 C -0.6257(3) 0.17262(15) 0.1387(2) 0.0145(6) Uani 1 1 d . . .
C12 C -0.5052(3) 0.22894(16) 0.1842(3) 0.0154(6) Uani 1 1 d . . .
C13 C -0.3947(3) 0.22241(17) 0.2995(3) 0.0191(6) Uani 1 1 d . . .
H13A H -0.3926 0.1823 0.3440 0.023 Uiso 1 1 calc R . .
C14 C -0.2841(3) 0.27684(17) 0.3504(3) 0.0201(6) Uani 1 1 d . . .
H14A H -0.2094 0.2717 0.4281 0.024 Uiso 1 1 calc R . .
C15 C -0.2856(3) 0.33648(16) 0.2875(3) 0.0146(6) Uani 1 1 d . . .
C16 C -0.1710(3) 0.39687(16) 0.3485(2) 0.0162(6) Uani 1 1 d . . .
C17 C -0.3947(3) 0.34348(16) 0.1663(3) 0.0148(6) Uani 1 1 d . . .
C18 C -0.3942(3) 0.40157(17) 0.0963(3) 0.0196(6) Uani 1 1 d . . .
H18A H -0.3238 0.4383 0.1306 0.023 Uiso 1 1 calc R . .
C19 C -0.4949(3) 0.40526(18) -0.0212(3) 0.0219(6) Uani 1 1 d . . .
H19A H -0.4923 0.4440 -0.0659 0.026 Uiso 1 1 calc R . .
C20 C -0.6030(3) 0.34996(18) -0.0744(3) 0.0216(6) Uani 1 1 d . . .
H20A H -0.6706 0.3519 -0.1544 0.026 Uiso 1 1 calc R . .
C21 C -0.6083(3) 0.29385(17) -0.0089(3) 0.0177(6) Uani 1 1 d . . .
H21A H -0.6808 0.2583 -0.0451 0.021 Uiso 1 1 calc R . .
C22 C -0.5058(3) 0.28821(16) 0.1133(2) 0.0145(6) Uani 1 1 d . . .
O5 O -0.0318(3) 0.13756(14) -0.3357(2) 0.0332(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.268(2) . ?
Cd1 N8 2.268(2) 1_556 ?
Cd1 O3 2.303(2) 2_445 ?
Cd1 O4 2.327(2) 4_465 ?
Cd1 O2 2.3492(19) . ?
Cd1 O1 2.419(2) . ?
Cd1 C11 2.721(3) . ?
O1 C11 1.249(4) . ?
O2 C11 1.277(3) . ?
O3 C16 1.247(4) . ?
O3 Cd1 2.303(2) 2_455 ?
O4 C16 1.255(3) . ?
O4 Cd1 2.327(2) 4_666 ?
N1 C3 1.318(4) . ?
N1 C1 1.382(4) . ?
N2 C3 1.352(4) . ?
N2 C2 1.371(4) . ?
N2 C4 1.471(4) . ?
N3 C5 1.307(4) . ?
N3 N4 1.392(4) . ?
N4 C6 1.304(4) . ?
N5 C5 1.360(4) . ?
N5 C6 1.363(4) . ?
N5 N6 1.398(4) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 C8 1.346(4) . ?
N7 C10 1.368(4) . ?
N7 C7 1.469(4) . ?
N8 C8 1.313(4) . ?
N8 C9 1.382(4) . ?
N8 Cd1 2.268(2) 1_554 ?
C1 C2 1.349(4) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.491(4) . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C6 C7 1.491(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8 0.9300 . ?
C9 C10 1.347(4) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.511(4) . ?
C12 C13 1.377(4) . ?
C12 C22 1.427(4) . ?
C13 C14 1.418(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.361(4) . ?
C14 H14A 0.9300 . ?
C15 C17 1.428(4) . ?
C15 C16 1.527(4) . ?
C17 C18 1.409(4) . ?
C17 C22 1.434(4) . ?
C18 C19 1.369(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.415(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.361(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.422(4) . ?
C21 H21A 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
N1 Cd1 N8 174.91(9) . 1_556 ?
N1 Cd1 O3 83.77(9) . 2_445 ?
N8 Cd1 O3 91.28(9) 1_556 2_445 ?
N1 Cd1 O4 92.27(8) . 4_465 ?
N8 Cd1 O4 90.20(8) 1_556 4_465 ?
O3 Cd1 O4 132.48(8) 2_445 4_465 ?
N1 Cd1 O2 95.43(8) . . ?
N8 Cd1 O2 89.25(8) 1_556 . ?
O3 Cd1 O2 143.38(7) 2_445 . ?
O4 Cd1 O2 84.12(7) 4_465 . ?
N1 Cd1 O1 85.14(8) . . ?
N8 Cd1 O1 95.93(8) 1_556 . ?
O3 Cd1 O1 88.35(7) 2_445 . ?
O4 Cd1 O1 138.64(7) 4_465 . ?
O2 Cd1 O1 55.22(7) . . ?
N1 Cd1 C11 89.03(8) . . ?
N8 Cd1 C11 94.20(8) 1_556 . ?
O3 Cd1 C11 115.65(8) 2_445 . ?
O4 Cd1 C11 111.58(8) 4_465 . ?
O2 Cd1 C11 27.96(8) . . ?
O1 Cd1 C11 27.31(8) . . ?
C11 O1 Cd1 89.94(16) . . ?
C11 O2 Cd1 92.43(16) . . ?
C16 O3 Cd1 149.33(19) . 2_455 ?
C16 O4 Cd1 121.55(19) . 4_666 ?
C3 N1 C1 105.5(2) . . ?
C3 N1 Cd1 124.7(2) . . ?
C1 N1 Cd1 129.0(2) . . ?
C3 N2 C2 107.3(2) . . ?
C3 N2 C4 126.7(3) . . ?
C2 N2 C4 125.8(3) . . ?
C5 N3 N4 106.6(2) . . ?
C6 N4 N3 107.9(3) . . ?
C5 N5 C6 105.4(3) . . ?
C5 N5 N6 123.2(3) . . ?
C6 N5 N6 131.2(3) . . ?
N5 N6 H6A 120.0 . . ?
N5 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C8 N7 C10 107.7(2) . . ?
C8 N7 C7 126.6(3) . . ?
C10 N7 C7 125.7(3) . . ?
C8 N8 C9 105.0(3) . . ?
C8 N8 Cd1 131.4(2) . 1_554 ?
C9 N8 Cd1 122.72(19) . 1_554 ?
C2 C1 N1 109.8(3) . . ?
C2 C1 H1A 125.1 . . ?
N1 C1 H1A 125.1 . . ?
C1 C2 N2 106.2(3) . . ?
C1 C2 H2A 126.9 . . ?
N2 C2 H2A 126.9 . . ?
N1 C3 N2 111.1(3) . . ?
N1 C3 H3B 124.5 . . ?
N2 C3 H3B 124.5 . . ?
N2 C4 C5 108.8(2) . . ?
N2 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
N2 C4 H4C 109.9 . . ?
C5 C4 H4C 109.9 . . ?
H4B C4 H4C 108.3 . . ?
N3 C5 N5 110.4(3) . . ?
N3 C5 C4 125.7(3) . . ?
N5 C5 C4 123.5(3) . . ?
N4 C6 N5 109.6(3) . . ?
N4 C6 C7 125.2(3) . . ?
N5 C6 C7 125.1(3) . . ?
N7 C7 C6 111.7(2) . . ?
N7 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N7 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
N8 C8 N7 111.4(3) . . ?
N8 C8 H8 124.3 . . ?
N7 C8 H8 124.3 . . ?
C10 C9 N8 110.4(3) . . ?
C10 C9 H9 124.8 . . ?
N8 C9 H9 124.8 . . ?
C9 C10 N7 105.6(3) . . ?
C9 C10 H10A 127.2 . . ?
N7 C10 H10A 127.2 . . ?
O1 C11 O2 122.2(2) . . ?
O1 C11 C12 119.0(2) . . ?
O2 C11 C12 118.8(2) . . ?
O1 C11 Cd1 62.75(14) . . ?
O2 C11 Cd1 59.60(14) . . ?
C12 C11 Cd1 175.7(2) . . ?
C13 C12 C22 120.5(3) . . ?
C13 C12 C11 117.1(3) . . ?
C22 C12 C11 122.3(3) . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C14 C15 C17 120.5(3) . . ?
C14 C15 C16 119.3(3) . . ?
C17 C15 C16 120.2(3) . . ?
O3 C16 O4 126.4(3) . . ?
O3 C16 C15 116.0(2) . . ?
O4 C16 C15 117.5(3) . . ?
C18 C17 C15 122.2(3) . . ?
C18 C17 C22 118.9(3) . . ?
C15 C17 C22 118.8(3) . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18A 119.2 . . ?
C17 C18 H18A 119.2 . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 121.7(3) . . ?
C20 C21 H21A 119.2 . . ?
C22 C21 H21A 119.2 . . ?
C21 C22 C12 123.3(3) . . ?
C21 C22 C17 117.9(3) . . ?
C12 C22 C17 118.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 O1 C11 97.33(17) . . . . ?
N8 Cd1 O1 C11 -87.67(17) 1_556 . . . ?
O3 Cd1 O1 C11 -178.79(17) 2_445 . . . ?
O4 Cd1 O1 C11 9.4(2) 4_465 . . . ?
O2 Cd1 O1 C11 -2.73(15) . . . . ?
N1 Cd1 O2 C11 -77.56(17) . . . . ?
N8 Cd1 O2 C11 100.43(17) 1_556 . . . ?
O3 Cd1 O2 C11 9.3(2) 2_445 . . . ?
O4 Cd1 O2 C11 -169.29(17) 4_465 . . . ?
O1 Cd1 O2 C11 2.67(15) . . . . ?
N8 Cd1 N1 C3 -173.0(8) 1_556 . . . ?
O3 Cd1 N1 C3 -159.5(2) 2_445 . . . ?
O4 Cd1 N1 C3 68.0(2) 4_465 . . . ?
O2 Cd1 N1 C3 -16.3(2) . . . . ?
O1 Cd1 N1 C3 -70.6(2) . . . . ?
C11 Cd1 N1 C3 -43.6(2) . . . . ?
N8 Cd1 N1 C1 -4.1(10) 1_556 . . . ?
O3 Cd1 N1 C1 9.4(2) 2_445 . . . ?
O4 Cd1 N1 C1 -123.1(2) 4_465 . . . ?
O2 Cd1 N1 C1 152.6(2) . . . . ?
O1 Cd1 N1 C1 98.3(2) . . . . ?
C11 Cd1 N1 C1 125.4(2) . . . . ?
C5 N3 N4 C6 -0.4(3) . . . . ?
C3 N1 C1 C2 -0.7(3) . . . . ?
Cd1 N1 C1 C2 -171.28(19) . . . . ?
N1 C1 C2 N2 1.2(3) . . . . ?
C3 N2 C2 C1 -1.2(3) . . . . ?
C4 N2 C2 C1 -175.3(3) . . . . ?
C1 N1 C3 N2 -0.1(3) . . . . ?
Cd1 N1 C3 N2 171.02(17) . . . . ?
C2 N2 C3 N1 0.8(3) . . . . ?
C4 N2 C3 N1 174.9(3) . . . . ?
C3 N2 C4 C5 -89.4(4) . . . . ?
C2 N2 C4 C5 83.6(3) . . . . ?
N4 N3 C5 N5 0.4(3) . . . . ?
N4 N3 C5 C4 174.0(3) . . . . ?
C6 N5 C5 N3 -0.3(3) . . . . ?
N6 N5 C5 N3 175.3(2) . . . . ?
C6 N5 C5 C4 -174.1(3) . . . . ?
N6 N5 C5 C4 1.5(4) . . . . ?
N2 C4 C5 N3 -85.3(4) . . . . ?
N2 C4 C5 N5 87.6(3) . . . . ?
N3 N4 C6 N5 0.2(3) . . . . ?
N3 N4 C6 C7 178.6(3) . . . . ?
C5 N5 C6 N4 0.0(3) . . . . ?
N6 N5 C6 N4 -175.0(3) . . . . ?
C5 N5 C6 C7 -178.4(3) . . . . ?
N6 N5 C6 C7 6.6(5) . . . . ?
C8 N7 C7 C6 54.8(4) . . . . ?
C10 N7 C7 C6 -128.4(3) . . . . ?
N4 C6 C7 N7 -72.9(4) . . . . ?
N5 C6 C7 N7 105.3(3) . . . . ?
C9 N8 C8 N7 -0.2(3) . . . . ?
Cd1 N8 C8 N7 169.13(18) 1_554 . . . ?
C10 N7 C8 N8 0.2(3) . . . . ?
C7 N7 C8 N8 177.5(3) . . . . ?
C8 N8 C9 C10 0.2(3) . . . . ?
Cd1 N8 C9 C10 -170.36(19) 1_554 . . . ?
N8 C9 C10 N7 0.0(3) . . . . ?
C8 N7 C10 C9 -0.1(3) . . . . ?
C7 N7 C10 C9 -177.4(3) . . . . ?
Cd1 O1 C11 O2 4.9(3) . . . . ?
Cd1 O1 C11 C12 -175.6(2) . . . . ?
Cd1 O2 C11 O1 -5.0(3) . . . . ?
Cd1 O2 C11 C12 175.5(2) . . . . ?
N1 Cd1 C11 O1 -81.27(17) . . . . ?
N8 Cd1 C11 O1 94.80(17) 1_556 . . . ?
O3 Cd1 C11 O1 1.34(19) 2_445 . . . ?
O4 Cd1 C11 O1 -173.32(15) 4_465 . . . ?
O2 Cd1 C11 O1 175.2(3) . . . . ?
N1 Cd1 C11 O2 103.52(17) . . . . ?
N8 Cd1 C11 O2 -80.41(17) 1_556 . . . ?
O3 Cd1 C11 O2 -173.87(15) 2_445 . . . ?
O4 Cd1 C11 O2 11.47(18) 4_465 . . . ?
O1 Cd1 C11 O2 -175.2(3) . . . . ?
N1 Cd1 C11 C12 35(3) . . . . ?
N8 Cd1 C11 C12 -149(3) 1_556 . . . ?
O3 Cd1 C11 C12 117(3) 2_445 . . . ?
O4 Cd1 C11 C12 -58(3) 4_465 . . . ?
O2 Cd1 C11 C12 -69(3) . . . . ?
O1 Cd1 C11 C12 116(3) . . . . ?
O1 C11 C12 C13 -29.6(4) . . . . ?
O2 C11 C12 C13 149.9(3) . . . . ?
Cd1 C11 C12 C13 -143(3) . . . . ?
O1 C11 C12 C22 152.3(3) . . . . ?
O2 C11 C12 C22 -28.2(4) . . . . ?
Cd1 C11 C12 C22 39(3) . . . . ?
C22 C12 C13 C14 3.1(4) . . . . ?
C11 C12 C13 C14 -175.0(3) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C17 -3.6(4) . . . . ?
C13 C14 C15 C16 175.1(3) . . . . ?
Cd1 O3 C16 O4 -2.8(6) 2_455 . . . ?
Cd1 O3 C16 C15 175.0(3) 2_455 . . . ?
Cd1 O4 C16 O3 32.2(4) 4_666 . . . ?
Cd1 O4 C16 C15 -145.5(2) 4_666 . . . ?
C14 C15 C16 O3 -103.5(3) . . . . ?
C17 C15 C16 O3 75.2(4) . . . . ?
C14 C15 C16 O4 74.5(4) . . . . ?
C17 C15 C16 O4 -106.8(3) . . . . ?
C14 C15 C17 C18 -175.5(3) . . . . ?
C16 C15 C17 C18 5.8(4) . . . . ?
C14 C15 C17 C22 2.5(4) . . . . ?
C16 C15 C17 C22 -176.2(2) . . . . ?
C15 C17 C18 C19 176.3(3) . . . . ?
C22 C17 C18 C19 -1.7(4) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C20 C21 C22 C12 -177.9(3) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C13 C12 C22 C21 173.4(3) . . . . ?
C11 C12 C22 C21 -8.6(4) . . . . ?
C13 C12 C22 C17 -4.0(4) . . . . ?
C11 C12 C22 C17 174.0(2) . . . . ?
C18 C17 C22 C21 1.7(4) . . . . ?
C15 C17 C22 C21 -176.3(2) . . . . ?
C18 C17 C22 C12 179.3(3) . . . . ?
C15 C17 C22 C12 1.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.088
