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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1877080'
_audit_update_record             
;
2018-11-05 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H25 Cd N5 O7'
_chemical_formula_weight         667.94

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.949(5)
_cell_length_b                   11.344(5)
_cell_length_c                   12.395(5)
_cell_angle_alpha                98.565(5)
_cell_angle_beta                 90.042(5)
_cell_angle_gamma                91.149(5)
_cell_volume                     1383.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(1)
_cell_measurement_reflns_used    6908
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28.6

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6546
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(1)
_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 SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14744
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.1363
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         28.57
_reflns_number_total             6908
_reflns_number_gt                3921
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6908
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      0.961
_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 0.38015(4) 0.12393(3) 0.56839(3) 0.02969(13) Uani 1 1 d . . .
O1 O 0.5648(3) 0.0158(3) 0.6097(3) 0.0418(9) Uani 1 1 d . . .
C1 C 0.6862(5) 0.0078(4) 0.6352(3) 0.0297(11) Uani 1 1 d . . .
C14 C 0.7169(5) 0.6993(4) 1.2777(4) 0.0332(12) Uani 1 1 d . . .
O4 O 0.7684(3) 0.7156(3) 1.3728(2) 0.0374(8) Uani 1 1 d . . .
O2 O 0.7604(3) -0.0688(3) 0.5826(3) 0.0419(9) Uani 1 1 d . . .
O5 O 0.9239(3) 0.3288(3) 0.9759(3) 0.0464(9) Uani 1 1 d . . .
N1 N 0.2581(4) -0.0248(3) 0.6429(3) 0.0355(10) Uani 1 1 d . . .
O3 O 0.3773(4) 0.2367(3) 0.7453(3) 0.0456(9) Uani 1 1 d . . .
N4 N 0.5187(4) 0.2650(3) 0.5008(3) 0.0363(10) Uani 1 1 d . . .
N2 N -0.0586(4) -0.3455(4) 0.6127(3) 0.0428(11) Uani 1 1 d . . .
C18 C 0.0966(5) -0.1857(4) 0.6345(4) 0.0363(12) Uani 1 1 d . . .
N3 N -0.1568(5) -0.4111(4) 0.5516(4) 0.0427(12) Uani 1 1 d . . .
C22 C 0.6825(5) 0.4245(4) 0.5180(4) 0.0354(12) Uani 1 1 d . . .
C19 C 0.1595(5) -0.0938(4) 0.5917(4) 0.0340(12) Uani 1 1 d . . .
H19 H 0.1320 -0.0788 0.5234 0.041 Uiso 1 1 calc R . .
C11 C 0.7696(5) 0.6051(4) 1.1947(3) 0.0292(11) Uani 1 1 d . . .
C4 C 0.9380(5) 0.1959(4) 0.8152(4) 0.0400(13) Uani 1 1 d . . .
H4 H 1.0301 0.2117 0.8172 0.048 Uiso 1 1 calc R . .
C13 C 0.9326(5) 0.4542(4) 1.1403(3) 0.0292(11) Uani 1 1 d . . .
H13 H 1.0107 0.4155 1.1548 0.035 Uiso 1 1 calc R . .
C20 C -0.0081(5) -0.2590(4) 0.5735(4) 0.0378(12) Uani 1 1 d . . .
H20 H -0.0372 -0.2418 0.5063 0.045 Uiso 1 1 calc R . .
C26 C 0.6093(5) 0.3367(4) 0.5595(4) 0.0367(12) Uani 1 1 d . . .
H26 H 0.6235 0.3270 0.6317 0.044 Uiso 1 1 calc R . .
C8 C 0.8635(5) 0.4205(4) 1.0439(4) 0.0351(12) Uani 1 1 d . . .
C5 C 0.8562(5) 0.2535(4) 0.8949(4) 0.0345(12) Uani 1 1 d . . .
C3 C 0.8833(5) 0.1151(4) 0.7329(4) 0.0367(12) Uani 1 1 d . . .
H3 H 0.9391 0.0758 0.6797 0.044 Uiso 1 1 calc R . .
C2 C 0.7460(4) 0.0911(4) 0.7275(3) 0.0287(11) Uani 1 1 d . . .
O6 O -0.1922(5) -0.5298(4) 0.6799(4) 0.0862(17) Uani 1 1 d . . .
C6 C 0.7198(5) 0.2260(5) 0.8952(4) 0.0413(13) Uani 1 1 d . . .
H6 H 0.6659 0.2596 0.9525 0.050 Uiso 1 1 calc R . .
C12 C 0.8848(5) 0.5460(4) 1.2151(3) 0.0313(11) Uani 1 1 d . . .
H12 H 0.9309 0.5685 1.2805 0.038 Uiso 1 1 calc R . .
C15 C 0.2959(6) -0.0476(5) 0.7395(4) 0.0520(16) Uani 1 1 d . . .
H15 H 0.3649 -0.0010 0.7756 0.062 Uiso 1 1 calc R . .
C21 C -0.2157(5) -0.5048(5) 0.5912(4) 0.0443(14) Uani 1 1 d . . .
C23 C 0.6601(6) 0.4373(5) 0.4115(4) 0.0522(16) Uani 1 1 d . . .
H23 H 0.7081 0.4951 0.3808 0.063 Uiso 1 1 calc R . .
C24 C 0.5678(7) 0.3659(6) 0.3500(4) 0.065(2) Uani 1 1 d . . .
H24 H 0.5515 0.3742 0.2776 0.078 Uiso 1 1 calc R . .
C9 C 0.7530(5) 0.4812(5) 1.0192(4) 0.0487(15) Uani 1 1 d . . .
H9 H 0.7106 0.4615 0.9519 0.058 Uiso 1 1 calc R . .
C7 C 0.6647(5) 0.1483(5) 0.8092(4) 0.0386(13) Uani 1 1 d . . .
H7 H 0.5723 0.1341 0.8061 0.046 Uiso 1 1 calc R . .
C10 C 0.7046(5) 0.5719(5) 1.0949(4) 0.0442(14) Uani 1 1 d . . .
H10 H 0.6277 0.6114 1.0791 0.053 Uiso 1 1 calc R . .
N5 N 0.2726(7) 0.1600(6) 1.0826(5) 0.0780(17) Uani 1 1 d . . .
C25 C 0.5000(6) 0.2814(5) 0.3988(4) 0.0500(15) Uani 1 1 d . . .
H25 H 0.4369 0.2327 0.3573 0.060 Uiso 1 1 calc R . .
O7 O 0.4906(8) 0.1862(13) 1.0862(6) 0.270(7) Uani 1 1 d . . .
C16 C 0.2396(6) -0.1354(6) 0.7891(5) 0.069(2) Uani 1 1 d . . .
H16 H 0.2691 -0.1483 0.8575 0.082 Uiso 1 1 calc R . .
C17 C 0.1386(6) -0.2044(5) 0.7362(4) 0.0565(17) Uani 1 1 d . . .
H17 H 0.0981 -0.2644 0.7692 0.068 Uiso 1 1 calc R . .
C29 C 0.3880(12) 0.1202(11) 1.0496(8) 0.147(4) Uani 1 1 d . . .
H29 H 0.3970 0.0488 1.0026 0.176 Uiso 1 1 calc R . .
C28 C 0.2602(12) 0.2555(11) 1.1558(10) 0.193(6) Uani 1 1 d . . .
H28A H 0.1666 0.2715 1.1680 0.290 Uiso 1 1 calc R . .
H28B H 0.3034 0.3224 1.1299 0.290 Uiso 1 1 calc R . .
H28C H 0.3016 0.2425 1.2229 0.290 Uiso 1 1 calc R . .
C27 C 0.1503(10) 0.0968(10) 1.0477(11) 0.205(7) Uani 1 1 d . . .
H27A H 0.0750 0.1407 1.0796 0.307 Uiso 1 1 calc R . .
H27B H 0.1503 0.0196 1.0706 0.307 Uiso 1 1 calc R . .
H27C H 0.1436 0.0877 0.9696 0.307 Uiso 1 1 calc R . .
H3N3 H -0.189(6) -0.382(5) 0.502(5) 0.07(2) Uiso 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 O1 2.327(4) . ?
Cd1 O2 2.337(3) 2_656 ?
Cd1 N4 2.339(4) . ?
Cd1 N1 2.357(4) . ?
Cd1 O3 2.369(3) . ?
Cd1 O4 2.397(3) 2_667 ?
Cd1 O1 2.585(3) 2_656 ?
Cd1 C14 2.745(5) 2_667 ?
O1 C1 1.257(5) . ?
O1 Cd1 2.585(3) 2_656 ?
C1 O2 1.258(6) . ?
C1 C2 1.486(6) . ?
C14 O3 1.255(6) 2_667 ?
C14 O4 1.271(5) . ?
C14 C11 1.473(6) . ?
C14 Cd1 2.745(5) 2_667 ?
O4 Cd1 2.397(3) 2_667 ?
O2 Cd1 2.337(3) 2_656 ?
O5 C5 1.382(5) . ?
O5 C8 1.385(6) . ?
N1 C15 1.318(6) . ?
N1 C19 1.341(5) . ?
O3 C14 1.255(6) 2_667 ?
N4 C25 1.319(6) . ?
N4 C26 1.341(6) . ?
N2 C20 1.256(6) . ?
N2 N3 1.373(6) . ?
C18 C17 1.375(7) . ?
C18 C19 1.378(6) . ?
C18 C20 1.458(6) . ?
N3 C21 1.359(6) . ?
C22 C23 1.367(7) . ?
C22 C26 1.382(6) . ?
C22 C21 1.497(6) 1_665 ?
C11 C12 1.381(6) . ?
C11 C10 1.393(6) . ?
C4 C3 1.370(6) . ?
C4 C5 1.377(6) . ?
C13 C8 1.378(6) . ?
C13 C12 1.380(6) . ?
C8 C9 1.368(7) . ?
C5 C6 1.387(6) . ?
C3 C2 1.387(6) . ?
C2 C7 1.388(6) . ?
O6 C21 1.199(6) . ?
C6 C7 1.384(6) . ?
C15 C16 1.359(7) . ?
C21 C22 1.497(6) 1_445 ?
C23 C24 1.366(7) . ?
C24 C25 1.374(7) . ?
C9 C10 1.379(7) . ?
N5 C29 1.287(10) . ?
N5 C28 1.313(11) . ?
N5 C27 1.433(10) . ?
O7 C29 1.295(13) . ?
C16 C17 1.366(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O2 124.28(12) . 2_656 ?
O1 Cd1 N4 91.67(14) . . ?
O2 Cd1 N4 99.77(13) 2_656 . ?
O1 Cd1 N1 83.31(13) . . ?
O2 Cd1 N1 83.99(12) 2_656 . ?
N4 Cd1 N1 174.87(15) . . ?
O1 Cd1 O3 92.55(12) . . ?
O2 Cd1 O3 140.40(13) 2_656 . ?
N4 Cd1 O3 92.36(13) . . ?
N1 Cd1 O3 86.84(13) . . ?
O1 Cd1 O4 147.10(11) . 2_667 ?
O2 Cd1 O4 88.25(12) 2_656 2_667 ?
N4 Cd1 O4 86.79(13) . 2_667 ?
N1 Cd1 O4 96.85(13) . 2_667 ?
O3 Cd1 O4 54.74(11) . 2_667 ?
O1 Cd1 O1 74.46(12) . 2_656 ?
O2 Cd1 O1 52.58(11) 2_656 2_656 ?
N4 Cd1 O1 85.98(12) . 2_656 ?
N1 Cd1 O1 93.65(12) . 2_656 ?
O3 Cd1 O1 166.83(11) . 2_656 ?
O4 Cd1 O1 138.01(11) 2_667 2_656 ?
O1 Cd1 C14 119.65(14) . 2_667 ?
O2 Cd1 C14 114.82(14) 2_656 2_667 ?
N4 Cd1 C14 89.55(14) . 2_667 ?
N1 Cd1 C14 92.02(14) . 2_667 ?
O3 Cd1 C14 27.16(12) . 2_667 ?
O4 Cd1 C14 27.58(12) 2_667 2_667 ?
O1 Cd1 C14 165.38(13) 2_656 2_667 ?
C1 O1 Cd1 152.3(3) . . ?
C1 O1 Cd1 86.6(3) . 2_656 ?
Cd1 O1 Cd1 105.54(12) . 2_656 ?
O1 C1 O2 121.2(4) . . ?
O1 C1 C2 120.3(4) . . ?
O2 C1 C2 118.5(4) . . ?
O3 C14 O4 120.3(5) 2_667 . ?
O3 C14 C11 120.4(4) 2_667 . ?
O4 C14 C11 119.3(5) . . ?
O3 C14 Cd1 59.5(2) 2_667 2_667 ?
O4 C14 Cd1 60.8(3) . 2_667 ?
C11 C14 Cd1 179.5(3) . 2_667 ?
C14 O4 Cd1 91.6(3) . 2_667 ?
C1 O2 Cd1 98.1(3) . 2_656 ?
C5 O5 C8 123.7(4) . . ?
C15 N1 C19 117.2(4) . . ?
C15 N1 Cd1 117.4(3) . . ?
C19 N1 Cd1 125.2(3) . . ?
C14 O3 Cd1 93.3(3) 2_667 . ?
C25 N4 C26 116.9(4) . . ?
C25 N4 Cd1 117.6(3) . . ?
C26 N4 Cd1 125.3(3) . . ?
C20 N2 N3 116.5(4) . . ?
C17 C18 C19 116.6(4) . . ?
C17 C18 C20 122.5(5) . . ?
C19 C18 C20 120.9(5) . . ?
C21 N3 N2 118.7(5) . . ?
C23 C22 C26 117.4(4) . . ?
C23 C22 C21 124.8(4) . 1_665 ?
C26 C22 C21 117.8(4) . 1_665 ?
N1 C19 C18 123.8(4) . . ?
C12 C11 C10 118.2(4) . . ?
C12 C11 C14 120.3(4) . . ?
C10 C11 C14 121.5(5) . . ?
C3 C4 C5 119.8(4) . . ?
C8 C13 C12 119.3(5) . . ?
N2 C20 C18 119.1(5) . . ?
N4 C26 C22 123.4(5) . . ?
C9 C8 C13 120.7(5) . . ?
C9 C8 O5 126.0(4) . . ?
C13 C8 O5 113.1(4) . . ?
C4 C5 O5 114.3(4) . . ?
C4 C5 C6 120.3(4) . . ?
O5 C5 C6 125.1(4) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 120.4(4) . . ?
C7 C6 C5 119.3(4) . . ?
C13 C12 C11 121.2(4) . . ?
N1 C15 C16 123.5(5) . . ?
O6 C21 N3 123.6(5) . . ?
O6 C21 C22 120.6(5) . 1_445 ?
N3 C21 C22 115.7(5) . 1_445 ?
C24 C23 C22 120.5(5) . . ?
C23 C24 C25 117.6(5) . . ?
C8 C9 C10 119.6(4) . . ?
C6 C7 C2 120.7(4) . . ?
C9 C10 C11 120.8(5) . . ?
C29 N5 C28 122.2(10) . . ?
C29 N5 C27 121.5(10) . . ?
C28 N5 C27 116.1(9) . . ?
N4 C25 C24 124.2(5) . . ?
C15 C16 C17 118.5(5) . . ?
C16 C17 C18 120.4(5) . . ?
N5 C29 O7 115.5(12) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1877081'
_audit_update_record             
;
2018-11-05 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 N4 O13 S2 Zn2'
_chemical_formula_weight         965.51

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'
S S 0.1246 0.1234 '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   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.894(5)
_cell_length_b                   12.719(5)
_cell_length_c                   12.789(5)
_cell_angle_alpha                60.037(5)
_cell_angle_beta                 77.603(5)
_cell_angle_gamma                83.457(5)
_cell_volume                     1361.7(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(1)
_cell_measurement_reflns_used    6001
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      24.7

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             490
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5854
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(1)
_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 SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9892
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         24.71
_reflns_number_total             6001
_reflns_number_gt                4218
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_structure_solution    SIR-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1e'
_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)+(0.1162P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.25(3)
_refine_ls_number_reflns         6001
_refine_ls_number_parameters     550
_refine_ls_number_restraints     371
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1734
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005

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 0.60484(10) -0.00184(9) 0.42690(9) 0.0320(4) Uani 1 1 d U . .
Zn2 Zn 0.30189(10) 0.02397(9) 0.49473(9) 0.0316(4) Uani 1 1 d U . .
S1 S 0.5341(4) 0.7704(3) 0.2014(3) 0.0394(10) Uani 1 1 d U . .
S2 S 0.3688(4) 0.2494(3) -0.2799(3) 0.0385(10) Uani 1 1 d U . .
C20 C 0.5373(15) 0.8274(13) 0.0407(15) 0.045(4) Uani 1 1 d DU . .
O4 O 0.3799(13) 0.9655(11) -0.3527(11) 0.065(4) Uani 1 1 d U . .
O10 O 0.6578(12) 0.7993(10) 0.2103(11) 0.061(3) Uani 1 1 d U . .
O12 O 0.2266(10) 0.2191(8) -0.2843(9) 0.041(2) Uani 1 1 d U . .
O6 O 0.3016(11) 0.0536(9) 0.3223(10) 0.048(3) Uani 1 1 d U . .
O8 O 0.2753(11) 0.8439(8) -0.4503(10) 0.045(3) Uani 1 1 d U . .
O11 O 0.5029(10) 0.2113(7) -0.3378(8) 0.038(2) Uani 1 1 d U . .
O3 O 0.6071(10) 0.9520(8) -0.3984(9) 0.040(3) Uani 1 1 d U . .
C17 C 0.5350(16) 0.6166(13) 0.2540(14) 0.041(4) Uani 1 1 d U . .
C14 C 0.5221(15) 0.3648(12) 0.3338(13) 0.036(4) Uani 1 1 d U . .
C40 C 0.4067(18) 0.7882(14) -0.4679(16) 0.050(4) Uani 1 1 d U . .
O2 O 0.3996(12) 0.1906(9) 0.4133(10) 0.052(3) Uani 1 1 d U . .
O9 O 0.4233(12) 0.8010(10) 0.2623(11) 0.065(3) Uani 1 1 d U . .
C28 C 0.4020(17) 0.1182(14) 0.1156(15) 0.049(5) Uani 1 1 d U . .
C37 C 0.3899(16) 0.6546(12) -0.4290(14) 0.039(4) Uani 1 1 d U . .
C23 C 0.5075(13) 0.9137(10) -0.1948(11) 0.022(3) Uani 1 1 d U . .
C22 C 0.3981(13) 0.9052(11) -0.1148(11) 0.031(3) Uani 1 1 d U . .
H22 H 0.3146 0.9328 -0.1422 0.037 Uiso 1 1 calc R . .
O1 O 0.6126(11) 0.1825(9) 0.3701(10) 0.047(3) Uani 1 1 d U . .
C30 C 0.2653(15) 0.1605(11) -0.0348(13) 0.038(3) Uani 1 1 d U . .
H30 H 0.1815 0.1592 -0.0560 0.045 Uiso 1 1 calc R . .
N1 N 0.1168(13) 0.0652(11) 0.5445(12) 0.045(3) Uani 1 1 d U . .
C4 C -0.0524(12) 0.0797(11) 0.7113(12) 0.042(3) Uani 1 1 d DU . .
C21 C 0.3975(16) 0.8622(14) -0.0029(16) 0.060(5) Uani 1 1 d DU . .
H21 H 0.3150 0.8516 0.0522 0.072 Uiso 1 1 calc R . .
N4 N -0.1939(10) -0.0586(9) 1.3744(9) 0.021(2) Uani 1 1 d U . .
C24 C 0.6277(18) 0.8947(14) -0.1675(16) 0.054(4) Uani 1 1 d U . .
H24 H 0.7047 0.9178 -0.2304 0.064 Uiso 1 1 calc R . .
C26 C 0.5087(15) 0.9534(12) -0.3315(13) 0.034(3) Uani 1 1 d U . .
O7 O 0.5196(11) 0.8308(8) -0.5066(10) 0.043(3) Uani 1 1 d U . .
C5 C 0.0755(13) 0.0575(11) 0.6661(12) 0.033(3) Uani 1 1 d U . .
H5 H 0.1429 0.0358 0.7143 0.039 Uiso 1 1 calc R . .
N3 N -0.0518(11) -0.0256(10) 1.0290(10) 0.054(3) Uani 1 1 d U . .
H3N3 H -0.1028 0.0305 1.0367 0.064 Uiso 1 1 calc R . .
C29 C 0.2659(14) 0.1368(11) 0.0767(13) 0.036(3) Uani 1 1 d U . .
H29 H 0.1836 0.1316 0.1304 0.043 Uiso 1 1 calc R . .
C33 C 0.5272(17) 0.1408(13) 0.0237(15) 0.056(4) Uani 1 1 d U . .
H33 H 0.6148 0.1351 0.0418 0.067 Uiso 1 1 calc R . .
C34 C 0.3785(16) 0.4133(12) -0.3442(13) 0.037(4) Uani 1 1 d U . .
C16 C 0.4009(14) 0.5556(12) 0.2927(13) 0.053(4) Uani 1 1 d U . .
H16 H 0.3185 0.5995 0.2898 0.064 Uiso 1 1 calc R . .
C31 C 0.3884(13) 0.1883(11) -0.1260(12) 0.026(3) Uani 1 1 d U . .
C15 C 0.3991(14) 0.4352(11) 0.3325(13) 0.049(3) Uani 1 1 d U . .
H15 H 0.3140 0.3968 0.3601 0.059 Uiso 1 1 calc R . .
C36 C 0.2582(13) 0.5918(11) -0.3525(12) 0.041(3) Uani 1 1 d U . .
H36 H 0.1858 0.6220 -0.3149 0.050 Uiso 1 1 calc R . .
N2 N -0.0219(10) -0.0237(10) 0.9164(9) 0.051(3) Uani 1 1 d U . .
C38 C 0.4950(15) 0.5985(12) -0.4565(13) 0.056(4) Uani 1 1 d U . .
H38 H 0.5759 0.6407 -0.5048 0.067 Uiso 1 1 calc R . .
C8 C -0.0340(13) -0.1042(11) 1.2401(12) 0.045(3) Uani 1 1 d U . .
O5 O 0.5338(9) 0.0513(7) 0.2667(7) 0.029(2) Uani 1 1 d U . .
C10 C 0.0493(18) -0.1351(16) 1.3276(17) 0.071(5) Uani 1 1 d U . .
H10 H 0.1340 -0.1726 1.3189 0.085 Uiso 1 1 calc R . .
C1 C 0.0219(14) 0.1251(12) 0.4592(14) 0.040(4) Uani 1 1 d U . .
H1 H 0.0460 0.1372 0.3796 0.048 Uiso 1 1 calc R . .
C9 C -0.1612(16) -0.0519(13) 1.2779(15) 0.048(4) Uani 1 1 d U . .
H9 H -0.2200 -0.0107 1.2216 0.057 Uiso 1 1 calc R . .
C27 C 0.4230(14) 0.0747(11) 0.2412(12) 0.025(3) Uani 1 1 d U . .
C32 C 0.5069(15) 0.1733(12) -0.1007(12) 0.043(4) Uani 1 1 d U . .
H32 H 0.5838 0.1827 -0.1610 0.052 Uiso 1 1 calc R . .
C25 C 0.6486(15) 0.8369(11) -0.0391(13) 0.036(3) Uani 1 1 d U . .
H25 H 0.7348 0.8095 -0.0171 0.044 Uiso 1 1 calc R . .
C35 C 0.2629(17) 0.4740(13) -0.3468(15) 0.058(4) Uani 1 1 d U . .
H35 H 0.1821 0.4418 -0.3451 0.069 Uiso 1 1 calc R . .
C13 C 0.5155(14) 0.2365(10) 0.3749(12) 0.024(3) Uani 1 1 d U . .
C6 C -0.0819(14) 0.0561(13) 0.8429(13) 0.057(4) Uani 1 1 d U . .
H6 H -0.1463 0.1036 0.8657 0.069 Uiso 1 1 calc R . .
C3 C -0.1524(12) 0.1432(11) 0.6286(11) 0.038(3) Uani 1 1 d DU . .
H3 H -0.2380 0.1679 0.6567 0.045 Uiso 1 1 calc R . .
C12 C -0.1034(15) -0.0901(12) 1.4363(14) 0.045(4) Uani 1 1 d U . .
H12 H -0.1307 -0.0948 1.5128 0.054 Uiso 1 1 calc R . .
C2 C -0.1154(14) 0.1672(12) 0.5013(13) 0.047(4) Uani 1 1 d U . .
H2 H -0.1768 0.2081 0.4474 0.056 Uiso 1 1 calc R . .
C39 C 0.4881(16) 0.4695(12) -0.4126(13) 0.057(4) Uani 1 1 d U . .
H39 H 0.5631 0.4287 -0.4344 0.068 Uiso 1 1 calc R . .
C7 C -0.0006(11) -0.1156(11) 1.1260(11) 0.043(3) Uani 1 1 d U . .
C11 C 0.019(2) -0.1165(15) 1.4121(17) 0.073(5) Uani 1 1 d U . .
H11 H 0.0838 -0.1216 1.4574 0.088 Uiso 1 1 calc R . .
C19 C 0.6391(16) 0.4245(13) 0.3100(14) 0.061(4) Uani 1 1 d U . .
H19 H 0.7148 0.3792 0.3430 0.073 Uiso 1 1 calc R . .
C18 C 0.6533(16) 0.5539(12) 0.2364(15) 0.055(4) Uani 1 1 d U . .
H18 H 0.7339 0.5918 0.1824 0.065 Uiso 1 1 calc R . .
O13 O 0.0709(9) -0.1966(8) 1.1247(9) 0.072(3) Uani 1 1 d U . .


_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 O3 2.011(10) 1_546 ?
Zn1 O7 2.064(9) 1_546 ?
Zn1 O5 2.068(8) . ?
Zn1 O1 2.085(10) . ?
Zn1 N4 2.125(10) 1_654 ?
Zn1 Zn2 2.9645(18) . ?
Zn2 N1 1.910(13) . ?
Zn2 O4 2.006(11) 1_546 ?
Zn2 O6 2.044(10) . ?
Zn2 O8 2.063(9) 1_546 ?
Zn2 O2 2.083(11) . ?
S1 O9 1.342(12) . ?
S1 O10 1.360(11) . ?
S1 C17 1.722(14) . ?
S1 C20 1.800(16) . ?
S2 O12 1.520(10) . ?
S2 O11 1.528(10) . ?
S2 C31 1.766(13) . ?
S2 C34 1.826(13) . ?
C20 C25 1.30(2) . ?
C20 C21 1.539(15) . ?
O4 C26 1.335(17) . ?
O4 Zn2 2.006(11) 1_564 ?
O6 C27 1.361(16) . ?
O8 C40 1.438(18) . ?
O8 Zn2 2.063(9) 1_564 ?
O3 C26 1.154(17) . ?
O3 Zn1 2.011(10) 1_564 ?
C17 C18 1.38(2) . ?
C17 C16 1.476(19) . ?
C14 C19 1.352(18) . ?
C14 C15 1.424(19) . ?
C14 C13 1.448(17) . ?
C40 O7 1.191(19) . ?
C40 C37 1.53(2) . ?
O2 C13 1.234(16) . ?
C28 C33 1.46(2) . ?
C28 C27 1.469(19) . ?
C28 C29 1.489(19) . ?
C37 C38 1.280(19) . ?
C37 C36 1.484(18) . ?
C23 C24 1.274(19) . ?
C23 C22 1.293(17) . ?
C23 C26 1.557(18) . ?
C22 C21 1.249(19) . ?
O1 C13 1.123(14) . ?
C30 C29 1.304(19) . ?
C30 C31 1.430(19) . ?
N1 C1 1.449(16) . ?
N1 C5 1.477(17) . ?
C4 C5 1.335(17) . ?
C4 C3 1.471(13) . ?
C4 C6 1.520(18) . ?
N4 C9 1.169(18) . ?
N4 C12 1.223(16) . ?
N4 Zn1 2.125(10) 1_456 ?
C24 C25 1.48(2) . ?
O7 Zn1 2.064(9) 1_564 ?
N3 C7 1.351(16) . ?
N3 N2 1.395(12) . ?
C33 C32 1.484(19) . ?
C34 C39 1.263(19) . ?
C34 C35 1.30(2) . ?
C16 C15 1.352(16) . ?
C31 C32 1.251(16) . ?
C36 C35 1.460(19) . ?
N2 C6 1.190(15) . ?
C38 C39 1.450(18) . ?
C8 C10 1.40(2) . ?
C8 C9 1.459(19) . ?
C8 C7 1.502(17) . ?
O5 C27 1.174(15) . ?
C10 C11 1.19(2) . ?
C1 C2 1.492(18) . ?
C9 C12 2.03(2) . ?
C3 C2 1.467(18) . ?
C12 C11 1.24(2) . ?
C7 O13 1.186(12) . ?
C19 C18 1.436(19) . ?

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
O3 Zn1 O7 87.8(4) 1_546 1_546 ?
O3 Zn1 O5 161.0(4) 1_546 . ?
O7 Zn1 O5 87.0(4) 1_546 . ?
O3 Zn1 O1 91.8(4) 1_546 . ?
O7 Zn1 O1 158.5(4) 1_546 . ?
O5 Zn1 O1 86.4(4) . . ?
O3 Zn1 N4 101.1(4) 1_546 1_654 ?
O7 Zn1 N4 93.1(4) 1_546 1_654 ?
O5 Zn1 N4 97.4(4) . 1_654 ?
O1 Zn1 N4 108.1(4) . 1_654 ?
O3 Zn1 Zn2 84.6(3) 1_546 . ?
O7 Zn1 Zn2 73.1(3) 1_546 . ?
O5 Zn1 Zn2 76.4(3) . . ?
O1 Zn1 Zn2 85.4(3) . . ?
N4 Zn1 Zn2 165.0(3) 1_654 . ?
N1 Zn2 O4 101.2(5) . 1_546 ?
N1 Zn2 O6 102.9(5) . . ?
O4 Zn2 O6 155.6(4) 1_546 . ?
N1 Zn2 O8 99.7(5) . 1_546 ?
O4 Zn2 O8 87.1(4) 1_546 1_546 ?
O6 Zn2 O8 85.2(4) . 1_546 ?
N1 Zn2 O2 101.1(5) . . ?
O4 Zn2 O2 91.0(5) 1_546 . ?
O6 Zn2 O2 88.1(4) . . ?
O8 Zn2 O2 159.1(4) 1_546 . ?
N1 Zn2 Zn1 168.4(4) . . ?
O4 Zn2 Zn1 73.4(4) 1_546 . ?
O6 Zn2 Zn1 83.5(3) . . ?
O8 Zn2 Zn1 90.4(3) 1_546 . ?
O2 Zn2 Zn1 69.2(3) . . ?
O9 S1 O10 114.5(8) . . ?
O9 S1 C17 110.0(8) . . ?
O10 S1 C17 107.8(7) . . ?
O9 S1 C20 116.4(7) . . ?
O10 S1 C20 106.7(8) . . ?
C17 S1 C20 100.3(7) . . ?
O12 S2 O11 122.7(6) . . ?
O12 S2 C31 110.1(6) . . ?
O11 S2 C31 103.1(5) . . ?
O12 S2 C34 108.6(6) . . ?
O11 S2 C34 106.4(7) . . ?
C31 S2 C34 104.5(6) . . ?
C25 C20 C21 118.4(15) . . ?
C25 C20 S1 124.4(11) . . ?
C21 C20 S1 117.1(12) . . ?
C26 O4 Zn2 133.2(11) . 1_564 ?
C27 O6 Zn2 119.7(8) . . ?
C40 O8 Zn2 110.2(9) . 1_564 ?
C26 O3 Zn1 122.6(10) . 1_564 ?
C18 C17 C16 117.8(13) . . ?
C18 C17 S1 122.5(13) . . ?
C16 C17 S1 118.1(11) . . ?
C19 C14 C15 113.9(12) . . ?
C19 C14 C13 124.7(13) . . ?
C15 C14 C13 120.9(13) . . ?
O7 C40 O8 129.6(14) . . ?
O7 C40 C37 119.1(14) . . ?
O8 C40 C37 111.3(14) . . ?
C13 O2 Zn2 141.7(9) . . ?
C33 C28 C27 115.8(13) . . ?
C33 C28 C29 118.3(14) . . ?
C27 C28 C29 125.8(14) . . ?
C38 C37 C36 122.1(13) . . ?
C38 C37 C40 118.0(16) . . ?
C36 C37 C40 119.7(13) . . ?
C24 C23 C22 121.1(13) . . ?
C24 C23 C26 113.7(13) . . ?
C22 C23 C26 125.1(11) . . ?
C21 C22 C23 124.2(13) . . ?
C13 O1 Zn1 121.2(10) . . ?
C29 C30 C31 122.6(13) . . ?
C1 N1 C5 117.4(11) . . ?
C1 N1 Zn2 122.0(10) . . ?
C5 N1 Zn2 119.6(9) . . ?
C5 C4 C3 119.6(11) . . ?
C5 C4 C6 117.8(11) . . ?
C3 C4 C6 121.8(11) . . ?
C22 C21 C20 118.0(16) . . ?
C9 N4 C12 116.1(14) . . ?
C9 N4 Zn1 120.1(10) . 1_456 ?
C12 N4 Zn1 123.5(10) . 1_456 ?
C23 C24 C25 122.1(15) . . ?
O3 C26 O4 124.7(14) . . ?
O3 C26 C23 123.3(12) . . ?
O4 C26 C23 110.8(13) . . ?
C40 O7 Zn1 136.7(10) . 1_564 ?
C4 C5 N1 124.1(12) . . ?
C7 N3 N2 119.9(11) . . ?
C30 C29 C28 118.0(14) . . ?
C28 C33 C32 116.1(14) . . ?
C39 C34 C35 119.1(15) . . ?
C39 C34 S2 120.3(12) . . ?
C35 C34 S2 117.9(13) . . ?
C15 C16 C17 119.2(12) . . ?
C32 C31 C30 122.6(13) . . ?
C32 C31 S2 119.9(11) . . ?
C30 C31 S2 117.5(9) . . ?
C16 C15 C14 122.7(14) . . ?
C35 C36 C37 107.5(12) . . ?
C6 N2 N3 111.9(13) . . ?
C37 C38 C39 120.1(15) . . ?
C10 C8 C9 106.4(13) . . ?
C10 C8 C7 128.3(12) . . ?
C9 C8 C7 125.2(12) . . ?
C27 O5 Zn1 132.8(9) . . ?
C11 C10 C8 124.5(19) . . ?
N1 C1 C2 118.9(13) . . ?
N4 C9 C8 124.2(14) . . ?
N4 C9 C12 32.7(8) . . ?
C8 C9 C12 92.3(10) . . ?
O5 C27 O6 125.6(12) . . ?
O5 C27 C28 121.6(13) . . ?
O6 C27 C28 112.5(11) . . ?
C31 C32 C33 121.3(14) . . ?
C20 C25 C24 114.9(13) . . ?
C34 C35 C36 120.9(15) . . ?
O1 C13 O2 122.2(12) . . ?
O1 C13 C14 120.7(14) . . ?
O2 C13 C14 117.1(12) . . ?
N2 C6 C4 119.4(12) . . ?
C2 C3 C4 119.1(11) . . ?
N4 C12 C11 129.5(17) . . ?
N4 C12 C9 31.1(8) . . ?
C11 C12 C9 98.3(14) . . ?
C3 C2 C1 119.3(12) . . ?
C34 C39 C38 118.9(14) . . ?
O13 C7 N3 125.2(11) . . ?
O13 C7 C8 119.8(11) . . ?
N3 C7 C8 114.9(10) . . ?
C10 C11 C12 116(2) . . ?
C14 C19 C18 123.7(14) . . ?
C17 C18 C19 113.3(15) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.106
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.031 0.504 -0.005 515.5 5.9
_platon_squeeze_details          
; ?
;
