# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1402456'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 Cd N2 O4'
_chemical_formula_weight         550.87

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fddd

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

_cell_length_a                   10.5042(13)
_cell_length_b                   43.810(4)
_cell_length_c                   43.810(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     20161(4)
_cell_formula_units_Z            32
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8896
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64411
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4500
_reflns_number_gt                3402
_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)+(0.0496P)²+116.7069P] 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         4500
_refine_ls_number_parameters     381
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.123
_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 1.89802(3) -0.012505(8) -0.222917(8) 0.04671(14) Uani 1 1 d . . .
C1 C 2.0431(5) -0.04129(13) -0.18030(11) 0.0591(13) Uani 1 1 d . . .
N1 N 2.0192(4) -0.03624(10) -0.26143(9) 0.0591(11) Uani 1 1 d . . .
O1 O 2.0891(4) -0.01757(9) -0.19124(10) 0.0793(12) Uani 1 1 d . A .
N2 N 2.5252(4) -0.01081(11) -0.43457(10) 0.0715(13) Uani 1 1 d DU . .
O2 O 1.9400(3) -0.05253(9) -0.18938(8) 0.0688(10) Uani 1 1 d . A .
C2 C 2.1150(7) -0.0619(2) -0.1566(2) 0.046(3) Uani 0.555(11) 1 d PDU A 1
C2A C 2.1116(8) -0.0495(3) -0.1522(3) 0.052(4) Uani 0.445(11) 1 d PDU A 2
C3 C 2.2422(4) -0.05440(12) -0.15079(11) 0.0680(15) Uani 1 1 d DU . .
H3A H 2.2854 -0.0406 -0.1631 0.082 Uiso 0.659(7) 1 calc PR A 1
H3B H 2.2920 -0.0482 -0.1672 0.082 Uiso 0.341(7) 1 d PR A 2
O3 O 1.7232(3) -0.03462(8) -0.24373(9) 0.0744(11) Uani 1 1 d . . .
C4 C 2.3019(5) -0.06805(19) -0.12633(14) 0.111(3) Uani 1 1 d D . .
O4 O 1.5276(3) -0.03344(8) -0.26089(9) 0.0686(10) Uani 1 1 d . . .
C5 C 2.2396(10) -0.0921(3) -0.1110(3) 0.107(5) Uani 0.555(11) 1 d PDU A 1
H5A H 2.2853 -0.1044 -0.0976 0.128 Uiso 0.555(11) 1 calc PR A 1
C5A C 2.2246(10) -0.0715(4) -0.1005(2) 0.083(5) Uani 0.445(11) 1 d PDU A 2
H5AA H 2.2623 -0.0741 -0.0815 0.099 Uiso 0.445(11) 1 calc PR A 2
C6 C 2.1117(10) -0.0975(3) -0.1156(3) 0.110(5) Uani 0.555(11) 1 d PDU A 1
H6A H 2.0679 -0.1112 -0.1032 0.132 Uiso 0.555(11) 1 calc PR A 1
C6A C 2.0937(10) -0.0709(4) -0.1027(3) 0.090(5) Uani 0.445(11) 1 d PDU A 2
H6AA H 2.0441 -0.0779 -0.0866 0.108 Uiso 0.445(11) 1 calc PR A 2
C7 C 2.0498(8) -0.0824(3) -0.1388(2) 0.070(3) Uani 0.555(11) 1 d PDU A 1
H7A H 1.9639 -0.0860 -0.1424 0.083 Uiso 0.555(11) 1 calc PR A 1
C7A C 2.0367(9) -0.0601(4) -0.1287(3) 0.070(4) Uani 0.445(11) 1 d PDU A 2
H7AA H 1.9485 -0.0599 -0.1305 0.085 Uiso 0.445(11) 1 calc PR A 2
C8 C 1.6156(5) -0.04640(11) -0.24679(11) 0.0508(12) Uani 1 1 d . A .
C9 C 1.5915(4) -0.07789(10) -0.23403(10) 0.0469(11) Uani 1 1 d . . .
C10 C 1.6893(4) -0.09617(11) -0.22292(11) 0.0548(12) Uani 1 1 d . A .
H10A H 1.7719 -0.0885 -0.2222 0.066 Uiso 1 1 calc R . .
C11 C 1.6656(5) -0.12541(12) -0.21306(13) 0.0623(13) Uani 1 1 d . . .
H11A H 1.7318 -0.1375 -0.2057 0.075 Uiso 1 1 calc R A .
C12 C 1.5421(5) -0.13699(12) -0.21405(12) 0.0609(13) Uani 1 1 d . A .
H12A H 1.5267 -0.1569 -0.2078 0.073 Uiso 1 1 calc R . .
C13 C 1.4419(5) -0.11900(10) -0.22424(10) 0.0473(11) Uani 1 1 d . . .
C14 C 1.4676(4) -0.08958(10) -0.23439(10) 0.0473(11) Uani 1 1 d . A .
H14A H 1.4013 -0.0775 -0.2415 0.057 Uiso 1 1 calc R . .
C15 C 2.1222(6) -0.02253(17) -0.27144(16) 0.097(2) Uani 1 1 d . A .
H15A H 2.1339 -0.0021 -0.2664 0.116 Uiso 1 1 calc R . .
C16 C 2.2129(6) -0.03644(15) -0.28873(16) 0.092(2) Uani 1 1 d . . .
H16A H 2.2839 -0.0254 -0.2949 0.110 Uiso 1 1 calc R A .
C17 C 2.2014(5) -0.06620(13) -0.29706(12) 0.0638(14) Uani 1 1 d . A .
C18 C 2.0938(7) -0.08050(14) -0.28698(16) 0.090(2) Uani 1 1 d . . .
H18A H 2.0796 -0.1009 -0.2918 0.108 Uiso 1 1 calc R A .
C19 C 2.0067(6) -0.06489(14) -0.26973(15) 0.0826(19) Uani 1 1 d . A .
H19A H 1.9340 -0.0753 -0.2635 0.099 Uiso 1 1 calc R . .
C20 C 2.3025(6) -0.08353(15) -0.31458(14) 0.0854(19) Uani 1 1 d . . .
H20A H 2.2618 -0.1003 -0.3253 0.102 Uiso 1 1 calc R A .
H20B H 2.3617 -0.0923 -0.3000 0.102 Uiso 1 1 calc R . .
C21 C 2.3783(6) -0.06484(16) -0.33774(14) 0.0852(19) Uani 1 1 d . A .
H21A H 2.4183 -0.0479 -0.3272 0.102 Uiso 1 1 calc R . .
H21B H 2.4455 -0.0775 -0.3461 0.102 Uiso 1 1 calc R . .
C22 C 2.3010(7) -0.0528(2) -0.36315(16) 0.106(2) Uani 1 1 d . . .
H22A H 2.2409 -0.0380 -0.3551 0.128 Uiso 1 1 calc R A .
H22B H 2.2525 -0.0694 -0.3720 0.128 Uiso 1 1 calc R . .
C23 C 2.3805(6) -0.03749(16) -0.38837(14) 0.089(2) Uani 1 1 d DU A .
C24 C 2.4437(9) -0.05633(19) -0.41008(19) 0.091(3) Uani 0.659(7) 1 d PDU A 1
H24A H 2.4377 -0.0775 -0.4089 0.109 Uiso 0.659(7) 1 calc PR A 1
C24A C 2.5078(10) -0.0280(3) -0.3835(3) 0.076(5) Uani 0.341(7) 1 d PDU A 2
H24B H 2.5470 -0.0326 -0.3650 0.091 Uiso 0.341(7) 1 calc PR A 2
C25 C 2.5137(9) -0.04260(17) -0.43282(18) 0.085(3) Uani 0.659(7) 1 d PDU A 1
H25A H 2.5542 -0.0547 -0.4473 0.101 Uiso 0.659(7) 1 calc PR A 1
C25A C 2.5747(11) -0.0124(3) -0.4052(2) 0.070(5) Uani 0.341(7) 1 d PDU A 2
H25B H 2.6516 -0.0030 -0.4004 0.085 Uiso 0.341(7) 1 calc PR A 2
C26 C 2.4532(10) 0.0047(2) -0.4161(2) 0.092(3) Uani 0.659(7) 1 d PDU A 1
H26A H 2.4518 0.0258 -0.4182 0.110 Uiso 0.659(7) 1 calc PR A 1
C26A C 2.3957(9) -0.0091(4) -0.4342(3) 0.084(6) Uani 0.341(7) 1 d PDU A 2
H26B H 2.3542 0.0013 -0.4498 0.101 Uiso 0.341(7) 1 calc PR A 2
C27 C 2.3793(11) -0.0080(2) -0.3938(3) 0.101(4) Uani 0.659(7) 1 d PDU A 1
H27A H 2.3270 0.0045 -0.3821 0.121 Uiso 0.659(7) 1 calc PR A 1
C27A C 2.3254(11) -0.0222(4) -0.4115(3) 0.086(6) Uani 0.341(7) 1 d PDU A 2
H27B H 2.2371 -0.0205 -0.4120 0.103 Uiso 0.341(7) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.267(3) . ?
Cd1 O4 2.273(3) 25_854 ?
Cd1 O2 2.330(3) . ?
Cd1 N2 2.351(4) 19_556 ?
Cd1 N1 2.356(4) . ?
Cd1 O1 2.450(4) . ?
Cd1 C1 2.720(5) . ?
C1 O1 1.242(6) . ?
C1 O2 1.255(6) . ?
C1 C2A 1.471(12) . ?
C1 C2 1.571(11) . ?
N1 C15 1.313(7) . ?
N1 C19 1.313(7) . ?
N2 C26 1.299(7) . ?
N2 C26A 1.363(9) . ?
N2 C25A 1.389(9) . ?
N2 C25 1.400(7) . ?
N2 Cd1 2.351(4) 27_655 ?
C2 C7 1.371(8) . ?
C2 C3 1.399(8) . ?
C2A C7A 1.375(9) . ?
C2A C3 1.390(9) . ?
C3 C4 1.377(5) . ?
O3 C8 1.250(5) . ?
C4 C5A 1.400(9) . ?
C4 C5 1.412(9) . ?
C4 C4 1.541(11) 3_954 ?
O4 C8 1.249(6) . ?
O4 Cd1 2.273(3) 25_854 ?
C5 C6 1.380(9) . ?
C5A C6A 1.378(9) . ?
C6 C7 1.378(9) . ?
C6A C7A 1.373(9) . ?
C8 C9 1.510(6) . ?
C9 C10 1.391(7) . ?
C9 C14 1.399(6) . ?
C10 C11 1.375(7) . ?
C11 C12 1.393(7) . ?
C12 C13 1.389(7) . ?
C13 C14 1.390(6) . ?
C13 C13 1.500(9) 2_745 ?
C15 C16 1.361(9) . ?
C16 C17 1.360(8) . ?
C17 C18 1.366(8) . ?
C17 C20 1.514(8) . ?
C18 C19 1.370(8) . ?
C20 C21 1.528(8) . ?
C21 C22 1.476(9) . ?
C22 C23 1.538(8) . ?
C23 C27 1.313(8) . ?
C23 C27A 1.347(9) . ?
C23 C24A 1.416(9) . ?
C23 C24 1.423(8) . ?
C24 C25 1.377(8) . ?
C24A C25A 1.367(9) . ?
C26 C27 1.368(8) . ?
C26A C27A 1.364(9) . ?

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 Cd1 O4 122.10(14) . 25_854 ?
O3 Cd1 O2 94.89(13) . . ?
O4 Cd1 O2 142.97(13) 25_854 . ?
O3 Cd1 N2 91.65(15) . 19_556 ?
O4 Cd1 N2 91.54(16) 25_854 19_556 ?
O2 Cd1 N2 88.86(16) . 19_556 ?
O3 Cd1 N1 87.75(14) . . ?
O4 Cd1 N1 88.94(14) 25_854 . ?
O2 Cd1 N1 90.99(15) . . ?
N2 Cd1 N1 179.37(16) 19_556 . ?
O3 Cd1 O1 148.47(14) . . ?
O4 Cd1 O1 88.59(14) 25_854 . ?
O2 Cd1 O1 54.52(12) . . ?
N2 Cd1 O1 94.82(16) 19_556 . ?
N1 Cd1 O1 85.59(15) . . ?
O3 Cd1 C1 122.12(15) . . ?
O4 Cd1 C1 115.60(15) 25_854 . ?
O2 Cd1 C1 27.40(14) . . ?
N2 Cd1 C1 91.06(16) 19_556 . ?
N1 Cd1 C1 89.09(15) . . ?
O1 Cd1 C1 27.16(13) . . ?
O1 C1 O2 122.8(5) . . ?
O1 C1 C2A 109.7(6) . . ?
O2 C1 C2A 126.3(6) . . ?
O1 C1 C2 123.4(5) . . ?
O2 C1 C2 113.5(5) . . ?
C2A C1 C2 21.6(5) . . ?
O1 C1 Cd1 64.2(3) . . ?
O2 C1 Cd1 58.7(3) . . ?
C2A C1 Cd1 164.2(6) . . ?
C2 C1 Cd1 172.0(5) . . ?
C15 N1 C19 115.3(5) . . ?
C15 N1 Cd1 118.8(4) . . ?
C19 N1 Cd1 124.5(3) . . ?
C1 O1 Cd1 88.6(3) . . ?
C26 N2 C26A 51.8(9) . . ?
C26 N2 C25A 70.6(8) . . ?
C26A N2 C25A 111.3(8) . . ?
C26 N2 C25 115.8(6) . . ?
C26A N2 C25 88.2(9) . . ?
C25A N2 C25 86.1(7) . . ?
C26 N2 Cd1 122.5(5) . 27_655 ?
C26A N2 Cd1 122.2(6) . 27_655 ?
C25A N2 Cd1 118.6(5) . 27_655 ?
C25 N2 Cd1 121.2(4) . 27_655 ?
C1 O2 Cd1 93.9(3) . . ?
C7 C2 C3 121.9(8) . . ?
C7 C2 C1 120.8(7) . . ?
C3 C2 C1 116.3(7) . . ?
C7A C2A C3 118.7(9) . . ?
C7A C2A C1 115.4(7) . . ?
C3 C2A C1 123.9(8) . . ?
C4 C3 C2A 123.4(6) . . ?
C4 C3 C2 118.2(6) . . ?
C2A C3 C2 23.9(6) . . ?
C8 O3 Cd1 162.2(4) . . ?
C3 C4 C5A 114.3(6) . . ?
C3 C4 C5 119.0(6) . . ?
C5A C4 C5 42.8(7) . . ?
C3 C4 C4 120.8(6) . 3_954 ?
C5A C4 C4 121.1(7) . 3_954 ?
C5 C4 C4 115.2(6) . 3_954 ?
C8 O4 Cd1 107.6(3) . 25_854 ?
C6 C5 C4 120.7(8) . . ?
C6A C5A C4 121.4(9) . . ?
C7 C6 C5 119.0(9) . . ?
C7A C6A C5A 119.9(9) . . ?
C2 C7 C6 119.9(8) . . ?
C6A C7A C2A 119.2(9) . . ?
O4 C8 O3 122.4(4) . . ?
O4 C8 C9 118.3(4) . . ?
O3 C8 C9 119.3(5) . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 C8 122.1(4) . . ?
C14 C9 C8 119.1(4) . . ?
C11 C10 C9 120.8(4) . . ?
C10 C11 C12 119.9(5) . . ?
C13 C12 C11 120.6(5) . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 C13 120.7(5) . 2_745 ?
C14 C13 C13 120.5(5) . 2_745 ?
C13 C14 C9 121.1(5) . . ?
N1 C15 C16 123.9(6) . . ?
C17 C16 C15 121.1(5) . . ?
C16 C17 C18 115.3(5) . . ?
C16 C17 C20 123.7(5) . . ?
C18 C17 C20 121.0(5) . . ?
C17 C18 C19 120.1(6) . . ?
N1 C19 C18 124.3(5) . . ?
C17 C20 C21 115.7(5) . . ?
C22 C21 C20 113.9(6) . . ?
C21 C22 C23 113.5(6) . . ?
C27 C23 C27A 50.9(9) . . ?
C27 C23 C24A 75.5(8) . . ?
C27A C23 C24A 112.0(8) . . ?
C27 C23 C24 117.0(6) . . ?
C27A C23 C24 89.2(9) . . ?
C24A C23 C24 80.2(7) . . ?
C27 C23 C22 123.5(7) . . ?
C27A C23 C22 121.6(7) . . ?
C24A C23 C22 122.1(7) . . ?
C24 C23 C22 118.8(6) . . ?
C25 C24 C23 118.6(7) . . ?
C25A C24A C23 121.8(9) . . ?
C24 C25 N2 121.4(7) . . ?
C24A C25A N2 118.6(9) . . ?
N2 C26 C27 124.3(8) . . ?
N2 C26A C27A 121.8(10) . . ?
C23 C27 C26 121.6(7) . . ?
C23 C27A C26A 121.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_qq
_database_code_depnum_ccdc_archive 'CCDC 1402458'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H30 Cu2 N2 O8'
_chemical_formula_weight         805.75

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'
Cu Cu 0.3201 1.2651 '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

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                   10.0555(15)
_cell_length_b                   18.049(3)
_cell_length_c                   10.8042(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.127(5)
_cell_angle_gamma                90.00
_cell_volume                     1873.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.072
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32865
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3315
_reflns_number_gt                2484
_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)+(0.0453P)²+0.8311P] 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         3315
_refine_ls_number_parameters     348
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.229
_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
Cu1 Cu 0.91710(4) 0.005136(18) 1.07461(4) 0.02542(15) Uani 1 1 d . . .
N1 N 0.7883(3) 0.01832(16) 1.1996(3) 0.0398(7) Uani 1 1 d D . .
O1 O 1.0487(2) -0.06626(14) 1.1846(2) 0.0456(7) Uani 1 1 d . . .
O4 O 1.9577(3) -0.41201(13) 1.3505(2) 0.0461(6) Uani 1 1 d . . .
O3 O 1.8156(2) -0.42158(13) 1.4737(2) 0.0435(6) Uani 1 1 d . . .
C1 C 1.1526(3) -0.09086(18) 1.1566(3) 0.0359(8) Uani 1 1 d D A .
C2 C 1.2502(15) -0.1380(12) 1.2583(15) 0.039(6) Uani 0.329(19) 1 d PDU A 1
C2A C 1.2358(8) -0.1513(6) 1.2395(9) 0.040(3) Uani 0.671(19) 1 d PDU A 2
C3 C 1.2155(16) -0.1604(10) 1.3676(15) 0.050(5) Uani 0.329(19) 1 d PDU A 1
H3A H 1.1318 -0.1457 1.3803 0.060 Uiso 0.329(19) 1 calc PR A 1
C3A C 1.1838(8) -0.1905(6) 1.3240(10) 0.060(3) Uani 0.671(19) 1 d PDU A 2
H3AA H 1.0953 -0.1801 1.3298 0.072 Uiso 0.671(19) 1 calc PR A 2
C4 C 1.3071(18) -0.2049(12) 1.4572(16) 0.070(6) Uani 0.329(19) 1 d PDU A 1
H4A H 1.2842 -0.2208 1.5302 0.084 Uiso 0.329(19) 1 calc PR A 1
C4A C 1.2626(9) -0.2451(7) 1.4002(13) 0.086(5) Uani 0.671(19) 1 d PD A 2
H4AA H 1.2274 -0.2715 1.4575 0.104 Uiso 0.671(19) 1 calc PR A 2
C5 C 1.4323(17) -0.2259(11) 1.4398(15) 0.055(5) Uani 0.329(19) 1 d PDU A 1
H5A H 1.4925 -0.2560 1.5012 0.066 Uiso 0.329(19) 1 calc PR A 1
C5A C 1.3939(9) -0.2609(7) 1.3915(11) 0.070(3) Uani 0.671(19) 1 d PDU A 2
H5AA H 1.4462 -0.2980 1.4432 0.084 Uiso 0.671(19) 1 calc PR A 2
C6 C 1.4700(14) -0.2028(11) 1.3320(14) 0.040(5) Uani 0.329(19) 1 d PDU A 1
C6A C 1.4493(8) -0.2223(6) 1.3072(9) 0.039(3) Uani 0.671(19) 1 d PDU A 2
C7 C 1.3697(3) -0.16580(19) 1.2338(3) 0.0405(9) Uani 1 1 d DU . .
H7A H 1.3826 -0.1597 1.1526 0.049 Uiso 0.329(19) 1 calc PR A 1
H7B H 1.4071 -0.1369 1.1809 0.049 Uiso 0.671(19) 1 d PR A 2
C8 C 1.5952(4) -0.2348(2) 1.3014(4) 0.0463(10) Uani 1 1 d D . .
C9 C 1.6622(4) -0.1882(2) 1.2365(4) 0.0623(13) Uani 1 1 d . A .
H9A H 1.6220 -0.1428 1.2062 0.075 Uiso 1 1 calc R . .
C10 C 1.7857(5) -0.2072(2) 1.2162(5) 0.0733(15) Uani 1 1 d . . .
H10A H 1.8278 -0.1751 1.1717 0.088 Uiso 1 1 calc R A .
C11 C 1.8480(4) -0.2740(2) 1.2616(4) 0.0593(12) Uani 1 1 d . A .
H11A H 1.9303 -0.2879 1.2451 0.071 Uiso 1 1 calc R . .
C12 C 1.7877(4) -0.32002(18) 1.3312(4) 0.0397(9) Uani 1 1 d . . .
C13 C 1.6626(4) -0.3002(2) 1.3505(4) 0.0451(10) Uani 1 1 d . A .
H13A H 1.6226 -0.3315 1.3978 0.054 Uiso 1 1 calc R . .
C14 C 1.8590(4) -0.39010(18) 1.3889(3) 0.0365(8) Uani 1 1 d . A .
C15 C 0.8404(12) 0.0403(7) 1.3230(9) 0.065(4) Uani 0.497(13) 1 d PDU B 1
H15A H 0.9365 0.0429 1.3582 0.078 Uiso 0.497(13) 1 calc PR B 1
C15A C 0.8425(13) 0.0094(8) 1.3283(9) 0.073(4) Uani 0.503(13) 1 d PDU B 2
H15B H 0.9379 0.0022 1.3620 0.088 Uiso 0.503(13) 1 calc PR B 2
C16 C 0.7591(10) 0.0591(8) 1.3994(10) 0.072(4) Uani 0.497(13) 1 d PDU B 1
H16A H 0.7996 0.0707 1.4862 0.086 Uiso 0.497(13) 1 calc PR B 1
C16A C 0.7636(12) 0.0103(9) 1.4114(11) 0.091(4) Uani 0.503(13) 1 d PDU B 2
H16B H 0.8071 0.0048 1.4997 0.109 Uiso 0.503(13) 1 calc PR B 2
C17 C 0.6175(10) 0.0608(8) 1.3470(10) 0.060(3) Uani 0.497(13) 1 d PDU B 1
C17A C 0.6223(12) 0.0190(9) 1.3688(11) 0.072(4) Uani 0.503(13) 1 d PDU B 2
C18 C 0.5620(15) 0.0368(15) 1.2198(15) 0.090(9) Uani 0.497(13) 1 d PDU B 1
H18A H 0.4662 0.0377 1.1814 0.107 Uiso 0.497(13) 1 calc PR B 1
C18A C 0.5649(11) 0.0258(12) 1.2361(13) 0.054(5) Uani 0.503(13) 1 d PDU B 2
H18B H 0.4688 0.0286 1.2006 0.065 Uiso 0.503(13) 1 calc PR B 2
C19 C 0.6491(10) 0.0116(11) 1.1498(14) 0.047(5) Uani 0.497(13) 1 d PDU B 1
H19A H 0.6114 -0.0099 1.0688 0.057 Uiso 0.497(13) 1 calc PR B 1
C19A C 0.6501(9) 0.0286(11) 1.1558(13) 0.046(5) Uani 0.503(13) 1 d PDU B 2
H19B H 0.6098 0.0379 1.0681 0.055 Uiso 0.503(13) 1 calc PR B 2
C20 C 0.5309(12) 0.0943(8) 1.4249(12) 0.106(5) Uani 0.497(13) 1 d PDU B 1
H20A H 0.5734 0.0731 1.5109 0.127 Uiso 0.50 1 d PRD B 1
H20B H 0.4882 0.1397 1.3863 0.127 Uiso 0.50 1 d PRD B 1
C20A C 0.5344(13) 0.0140(8) 1.4606(12) 0.099(5) Uani 0.503(13) 1 d PDU . 2
H20D H 0.4265 -0.0037 1.4028 0.119 Uiso 0.50 1 d PRD . 2
O2 O 1.1899(2) -0.07245(13) 1.0606(2) 0.0445(6) Uani 1 1 d . . .
C21 C 0.4168(13) 0.0498(8) 1.4442(14) 0.127(5) Uani 0.50 1 d PD . .
H21A H 0.3475 0.0892 1.4961 0.153 Uiso 0.50 1 d PRD B .
H21B H 0.3503 0.0516 1.3426 0.153 Uiso 0.50 1 d PRD . .
H20C H 0.609(2) 0.042(3) 1.521(3) 0.153 Uiso 0.50 1 d PD C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.960(2) 3_757 ?
Cu1 O3 1.962(2) 4_455 ?
Cu1 O4 1.969(2) 2_857 ?
Cu1 O1 1.975(2) . ?
Cu1 N1 2.143(3) . ?
Cu1 Cu1 2.6451(8) 3_757 ?
N1 C15 1.341(9) . ?
N1 C15A 1.345(9) . ?
N1 C19A 1.342(9) . ?
N1 C19 1.349(10) . ?
O1 C1 1.252(4) . ?
O4 C14 1.248(4) . ?
O4 Cu1 1.969(2) 2_847 ?
O3 C14 1.260(4) . ?
O3 Cu1 1.962(2) 4_656 ?
C1 O2 1.247(4) . ?
C1 C2A 1.500(7) . ?
C1 C2 1.503(10) . ?
C2 C3 1.387(10) . ?
C2 C7 1.398(10) . ?
C2A C3A 1.374(8) . ?
C2A C7 1.390(7) . ?
C3 C4 1.380(10) . ?
C3 H3A 0.9300 . ?
C3A C4A 1.376(7) . ?
C3A H3AA 0.9300 . ?
C4 C5 1.380(10) . ?
C4 H4A 0.9300 . ?
C4A C5A 1.380(7) . ?
C4A H4AA 0.9300 . ?
C5 C6 1.391(10) . ?
C5 H5A 0.9300 . ?
C5A C6A 1.387(7) . ?
C5A H5AA 0.9300 . ?
C6 C7 1.399(10) . ?
C6 C8 1.508(10) . ?
C6A C7 1.391(7) . ?
C6A C8 1.505(7) . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 C13 1.386(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.367(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.375(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.381(5) . ?
C12 C14 1.497(5) . ?
C13 H13A 0.9300 . ?
C15 C16 1.364(10) . ?
C15 H15A 0.9300 . ?
C15A C16A 1.361(10) . ?
C15A H15B 0.9300 . ?
C16 C17 1.369(9) . ?
C16 H16A 0.9300 . ?
C16A C17A 1.368(10) . ?
C16A H16B 0.9300 . ?
C17 C18 1.391(11) . ?
C17 C20 1.506(9) . ?
C17A C18A 1.384(10) . ?
C17A C20A 1.513(10) . ?
C18 C19 1.392(11) . ?
C18 H18A 0.9300 . ?
C18A C19A 1.388(10) . ?
C18A H18B 0.9300 . ?
C19 H19A 0.9300 . ?
C19A H19B 0.9300 . ?
C20 C21 1.464(10) . ?
C20 H20A 0.9788 . ?
C20 H20B 0.9602 . ?
C20 H20C 1.45(5) . ?
C20A C21 1.313(17) . ?
C20A C20A 1.34(2) 3_658 ?
C20A C21 1.526(18) 3_658 ?
C20A H20A 1.2099 . ?
C20A H20D 1.1267 . ?
C20A H20C 0.978(13) . ?
O2 Cu1 1.960(2) 3_757 ?
C21 C20A 1.526(18) 3_658 ?
C21 H20D 1.0812 . ?
C21 H21A 1.2391 . ?
C21 H21B 1.1048 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O3 88.90(11) 3_757 4_455 ?
O2 Cu1 O4 88.84(11) 3_757 2_857 ?
O3 Cu1 O4 167.79(10) 4_455 2_857 ?
O2 Cu1 O1 167.60(10) 3_757 . ?
O3 Cu1 O1 88.84(11) 4_455 . ?
O4 Cu1 O1 90.81(11) 2_857 . ?
O2 Cu1 N1 95.74(11) 3_757 . ?
O3 Cu1 N1 97.09(11) 4_455 . ?
O4 Cu1 N1 95.07(11) 2_857 . ?
O1 Cu1 N1 96.63(11) . . ?
O2 Cu1 Cu1 83.99(7) 3_757 3_757 ?
O3 Cu1 Cu1 85.74(7) 4_455 3_757 ?
O4 Cu1 Cu1 82.09(7) 2_857 3_757 ?
O1 Cu1 Cu1 83.69(7) . 3_757 ?
N1 Cu1 Cu1 177.16(8) . 3_757 ?
C15 N1 C15A 24.1(7) . . ?
C15 N1 C19A 111.8(8) . . ?
C15A N1 C19A 116.3(8) . . ?
C15 N1 C19 118.7(8) . . ?
C15A N1 C19 117.3(9) . . ?
C19A N1 C19 13.4(15) . . ?
C15 N1 Cu1 121.8(5) . . ?
C15A N1 Cu1 120.1(5) . . ?
C19A N1 Cu1 123.2(6) . . ?
C19 N1 Cu1 119.2(7) . . ?
C1 O1 Cu1 123.0(2) . . ?
C14 O4 Cu1 125.4(2) . 2_847 ?
C14 O3 Cu1 121.0(2) . 4_656 ?
O2 C1 O1 125.7(3) . . ?
O2 C1 C2A 116.0(4) . . ?
O1 C1 C2A 118.1(4) . . ?
O2 C1 C2 117.9(5) . . ?
O1 C1 C2 115.8(5) . . ?
C2A C1 C2 12.3(13) . . ?
C3 C2 C7 120.1(8) . . ?
C3 C2 C1 120.9(9) . . ?
C7 C2 C1 118.5(8) . . ?
C3A C2A C7 119.7(5) . . ?
C3A C2A C1 121.1(5) . . ?
C7 C2A C1 119.2(6) . . ?
C4 C3 C2 119.0(10) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C4A C3A C2A 120.1(6) . . ?
C4A C3A H3AA 119.9 . . ?
C2A C3A H3AA 119.9 . . ?
C5 C4 C3 120.7(11) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C3A C4A C5A 120.0(6) . . ?
C3A C4A H4AA 120.0 . . ?
C5A C4A H4AA 120.0 . . ?
C4 C5 C6 121.1(10) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C4A C5A C6A 121.2(6) . . ?
C4A C5A H5AA 119.4 . . ?
C6A C5A H5AA 119.4 . . ?
C5 C6 C7 117.7(8) . . ?
C5 C6 C8 121.3(9) . . ?
C7 C6 C8 118.6(8) . . ?
C7 C6A C5A 117.9(5) . . ?
C7 C6A C8 119.4(5) . . ?
C5A C6A C8 122.5(5) . . ?
C6A C7 C2A 121.0(5) . . ?
C6A C7 C6 18.7(11) . . ?
C2A C7 C6 123.2(6) . . ?
C6A C7 C2 122.5(6) . . ?
C2A C7 C2 13.2(14) . . ?
C6 C7 C2 119.7(7) . . ?
C6A C7 H7A 114.1 . . ?
C2A C7 H7A 115.1 . . ?
C6 C7 H7A 120.1 . . ?
C2 C7 H7A 120.1 . . ?
C6A C7 H7B 119.5 . . ?
C2A C7 H7B 119.5 . . ?
C6 C7 H7B 113.7 . . ?
C2 C7 H7B 116.1 . . ?
H7A C7 H7B 33.0 . . ?
C13 C8 C9 117.0(3) . . ?
C13 C8 C6A 119.0(4) . . ?
C9 C8 C6A 123.6(4) . . ?
C13 C8 C6 126.0(6) . . ?
C9 C8 C6 116.0(7) . . ?
C6A C8 C6 17.3(10) . . ?
C10 C9 C8 121.8(4) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 120.0(4) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 C14 120.3(3) . . ?
C13 C12 C14 120.1(3) . . ?
C8 C13 C12 121.8(3) . . ?
C8 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
O4 C14 O3 125.4(3) . . ?
O4 C14 C12 117.4(3) . . ?
O3 C14 C12 117.2(3) . . ?
N1 C15 C16 123.1(9) . . ?
N1 C15 H15A 118.4 . . ?
C16 C15 H15A 118.4 . . ?
N1 C15A C16A 122.9(10) . . ?
N1 C15A H15B 118.6 . . ?
C16A C15A H15B 118.6 . . ?
C15 C16 C17 119.4(9) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C15A C16A C17A 121.9(10) . . ?
C15A C16A H16B 119.0 . . ?
C17A C16A H16B 119.0 . . ?
C16 C17 C18 117.9(8) . . ?
C16 C17 C20 118.7(9) . . ?
C18 C17 C20 123.1(10) . . ?
C16A C17A C18A 115.7(8) . . ?
C16A C17A C20A 121.5(10) . . ?
C18A C17A C20A 122.6(11) . . ?
C19 C18 C17 120.3(12) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C17A C18A C19A 120.3(9) . . ?
C17A C18A H18B 119.8 . . ?
C19A C18A H18B 119.8 . . ?
N1 C19 C18 119.9(12) . . ?
N1 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
N1 C19A C18A 122.7(10) . . ?
N1 C19A H19B 118.7 . . ?
C18A C19A H19B 118.7 . . ?
C21 C20 C17 117.8(10) . . ?
C21 C20 H20A 78.0 . . ?
C17 C20 H20A 102.1 . . ?
C21 C20 H20B 105.1 . . ?
C17 C20 H20B 111.0 . . ?
H20A C20 H20B 139.4 . . ?
C21 C20 H20C 79.8(12) . . ?
C17 C20 H20C 81.8(10) . . ?
H20A C20 H20C 22.1 . . ?
H20B C20 H20C 160.6 . . ?
C21 C20A C20A 70.1(11) . 3_658 ?
C21 C20A C17A 124.0(13) . . ?
C20A C20A C17A 161.2(17) 3_658 . ?
C21 C20A C21 124.1(10) . 3_658 ?
C20A C20A C21 54.0(10) 3_658 3_658 ?
C17A C20A C21 110.6(11) . 3_658 ?
C21 C20A H20A 77.6 . . ?
C20A C20A H20A 101.9 3_658 . ?
C17A C20A H20A 93.8 . . ?
C21 C20A H20A 111.5 3_658 . ?
C21 C20A H20D 51.9 . . ?
C20A C20A H20D 69.7 3_658 . ?
C17A C20A H20D 107.9 . . ?
C21 C20A H20D 103.0 3_658 . ?
H20A C20A H20D 129.1 . . ?
C21 C20A H20C 109(2) . . ?
C20A C20A H20C 102(2) 3_658 . ?
C17A C20A H20C 85.7(16) . . ?
C21 C20A H20C 85(3) 3_658 . ?
H20A C20A H20C 32.9 . . ?
H20D C20A H20C 160.1 . . ?
C1 O2 Cu1 123.5(2) . 3_757 ?
C20A C21 C20 65.0(9) . . ?
C20A C21 C20A 55.9(10) . 3_658 ?
C20 C21 C20A 113.6(12) . 3_658 ?
C20A C21 H20D 55.1 . . ?
C20 C21 H20D 105.2 . . ?
C20A C21 H20D 63.5 3_658 . ?
C20A C21 H21A 145.7 . . ?
C20 C21 H21A 108.6 . . ?
C20A C21 H21A 103.9 3_658 . ?
H20D C21 H21A 146.1 . . ?
C20A C21 H21B 113.9 . . ?
C20 C21 H21B 96.5 . . ?
C20A C21 H21B 132.2 3_658 . ?
H20D C21 H21B 73.5 . . ?
H21A C21 H21B 100.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 N1 C15 -124.0(7) 3_757 . . . ?
O3 Cu1 N1 C15 146.4(7) 4_455 . . . ?
O4 Cu1 N1 C15 -34.7(7) 2_857 . . . ?
O1 Cu1 N1 C15 56.7(7) . . . . ?
Cu1 Cu1 N1 C15 -39.6(19) 3_757 . . . ?
O2 Cu1 N1 C15A -152.2(7) 3_757 . . . ?
O3 Cu1 N1 C15A 118.2(7) 4_455 . . . ?
O4 Cu1 N1 C15A -62.8(7) 2_857 . . . ?
O1 Cu1 N1 C15A 28.6(7) . . . . ?
Cu1 Cu1 N1 C15A -67.8(19) 3_757 . . . ?
O2 Cu1 N1 C19A 34.3(11) 3_757 . . . ?
O3 Cu1 N1 C19A -55.3(11) 4_455 . . . ?
O4 Cu1 N1 C19A 123.7(11) 2_857 . . . ?
O1 Cu1 N1 C19A -144.9(11) . . . . ?
Cu1 Cu1 N1 C19A 118.7(19) 3_757 . . . ?
O2 Cu1 N1 C19 49.2(10) 3_757 . . . ?
O3 Cu1 N1 C19 -40.4(10) 4_455 . . . ?
O4 Cu1 N1 C19 138.6(10) 2_857 . . . ?
O1 Cu1 N1 C19 -130.0(10) . . . . ?
Cu1 Cu1 N1 C19 133.6(18) 3_757 . . . ?
O2 Cu1 O1 C1 6.3(6) 3_757 . . . ?
O3 Cu1 O1 C1 85.8(3) 4_455 . . . ?
O4 Cu1 O1 C1 -82.0(3) 2_857 . . . ?
N1 Cu1 O1 C1 -177.2(3) . . . . ?
Cu1 Cu1 O1 C1 0.0(3) 3_757 . . . ?
Cu1 O1 C1 O2 2.7(5) . . . . ?
Cu1 O1 C1 C2A -173.1(6) . . . . ?
Cu1 O1 C1 C2 173.4(11) . . . . ?
O2 C1 C2 C3 179.9(12) . . . . ?
O1 C1 C2 C3 8(2) . . . . ?
C2A C1 C2 C3 -96(4) . . . . ?
O2 C1 C2 C7 -7(2) . . . . ?
O1 C1 C2 C7 -178.7(13) . . . . ?
C2A C1 C2 C7 77(3) . . . . ?
O2 C1 C2A C3A -161.4(8) . . . . ?
O1 C1 C2A C3A 14.8(12) . . . . ?
C2 C1 C2A C3A 97(3) . . . . ?
O2 C1 C2A C7 21.0(12) . . . . ?
O1 C1 C2A C7 -162.8(7) . . . . ?
C2 C1 C2A C7 -81(3) . . . . ?
C7 C2 C3 C4 6(2) . . . . ?
C1 C2 C3 C4 178.7(18) . . . . ?
C7 C2A C3A C4A -1.7(14) . . . . ?
C1 C2A C3A C4A -179.3(9) . . . . ?
C2 C3 C4 C5 1.0(17) . . . . ?
C2A C3A C4A C5A -0.2(13) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C3A C4A C5A C6A 0.2(15) . . . . ?
C4 C5 C6 C7 -8(3) . . . . ?
C4 C5 C6 C8 -170.3(14) . . . . ?
C4A C5A C6A C7 1.6(15) . . . . ?
C4A C5A C6A C8 176.1(9) . . . . ?
C5A C6A C7 C2A -3.6(14) . . . . ?
C8 C6A C7 C2A -178.2(8) . . . . ?
C5A C6A C7 C6 99(2) . . . . ?
C8 C6A C7 C6 -76(2) . . . . ?
C5A C6A C7 C2 11.9(17) . . . . ?
C8 C6A C7 C2 -162.8(13) . . . . ?
C3A C2A C7 C6A 3.7(15) . . . . ?
C1 C2A C7 C6A -178.7(7) . . . . ?
C3A C2A C7 C6 -18.3(17) . . . . ?
C1 C2A C7 C6 159.3(12) . . . . ?
C3A C2A C7 C2 -97(3) . . . . ?
C1 C2A C7 C2 80(3) . . . . ?
C5 C6 C7 C6A -89(3) . . . . ?
C8 C6 C7 C6A 74(2) . . . . ?
C5 C6 C7 C2A 0(2) . . . . ?
C8 C6 C7 C2A 162.7(11) . . . . ?
C5 C6 C7 C2 15(3) . . . . ?
C8 C6 C7 C2 177.7(14) . . . . ?
C3 C2 C7 C6A 7(2) . . . . ?
C1 C2 C7 C6A -165.4(12) . . . . ?
C3 C2 C7 C2A 95(4) . . . . ?
C1 C2 C7 C2A -78(3) . . . . ?
C3 C2 C7 C6 -14(3) . . . . ?
C1 C2 C7 C6 172.9(14) . . . . ?
C7 C6A C8 C13 -165.8(7) . . . . ?
C5A C6A C8 C13 19.8(12) . . . . ?
C7 C6A C8 C9 6.9(13) . . . . ?
C5A C6A C8 C9 -167.5(8) . . . . ?
C7 C6A C8 C6 76(2) . . . . ?
C5A C6A C8 C6 -99(2) . . . . ?
C5 C6 C8 C13 18(2) . . . . ?
C7 C6 C8 C13 -144.4(11) . . . . ?
C5 C6 C8 C9 -150.4(15) . . . . ?
C7 C6 C8 C9 48(2) . . . . ?
C5 C6 C8 C6A 89(3) . . . . ?
C7 C6 C8 C6A -73(2) . . . . ?
C13 C8 C9 C10 3.2(7) . . . . ?
C6A C8 C9 C10 -169.6(7) . . . . ?
C6 C8 C9 C10 172.4(9) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C9 C10 C11 C12 -2.3(7) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C10 C11 C12 C14 -175.7(4) . . . . ?
C9 C8 C13 C12 -2.9(6) . . . . ?
C6A C8 C13 C12 170.3(6) . . . . ?
C6 C8 C13 C12 -170.9(11) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
C14 C12 C13 C8 178.4(4) . . . . ?
Cu1 O4 C14 O3 -7.0(5) 2_847 . . . ?
Cu1 O4 C14 C12 172.0(2) 2_847 . . . ?
Cu1 O3 C14 O4 8.1(5) 4_656 . . . ?
Cu1 O3 C14 C12 -170.9(2) 4_656 . . . ?
C11 C12 C14 O4 -14.0(5) . . . . ?
C13 C12 C14 O4 167.7(3) . . . . ?
C11 C12 C14 O3 165.1(4) . . . . ?
C13 C12 C14 O3 -13.2(5) . . . . ?
C15A N1 C15 C16 -96(2) . . . . ?
C19A N1 C15 C16 10.0(14) . . . . ?
C19 N1 C15 C16 -2.7(15) . . . . ?
Cu1 N1 C15 C16 170.6(7) . . . . ?
C15 N1 C15A C16A 85(2) . . . . ?
C19A N1 C15A C16A 0.1(14) . . . . ?
C19 N1 C15A C16A -14.8(15) . . . . ?
Cu1 N1 C15A C16A -173.8(7) . . . . ?
N1 C15 C16 C17 -4.6(15) . . . . ?
N1 C15A C16A C17A 1.4(15) . . . . ?
C15 C16 C17 C18 5(2) . . . . ?
C15 C16 C17 C20 -169.4(10) . . . . ?
C15A C16A C17A C18A 1(2) . . . . ?
C15A C16A C17A C20A 175.2(11) . . . . ?
C16 C17 C18 C19 1(3) . . . . ?
C20 C17 C18 C19 175.1(18) . . . . ?
C16A C17A C18A C19A -4(2) . . . . ?
C20A C17A C18A C19A -178.6(16) . . . . ?
C15 N1 C19 C18 9(2) . . . . ?
C15A N1 C19 C18 36(2) . . . . ?
C19A N1 C19 C18 -53(5) . . . . ?
Cu1 N1 C19 C18 -164.7(16) . . . . ?
C17 C18 C19 N1 -8(3) . . . . ?
C15 N1 C19A C18A -30(2) . . . . ?
C15A N1 C19A C18A -4(2) . . . . ?
C19 N1 C19A C18A 94(6) . . . . ?
Cu1 N1 C19A C18A 169.9(13) . . . . ?
C17A C18A C19A N1 6(3) . . . . ?
C16 C17 C20 C21 -127.1(13) . . . . ?
C18 C17 C20 C21 58(2) . . . . ?
C16A C17A C20A C21 150.4(14) . . . . ?
C18A C17A C20A C21 -36(2) . . . . ?
C16A C17A C20A C20A -74(6) . . . 3_658 ?
C18A C17A C20A C20A 100(6) . . . 3_658 ?
C16A C17A C20A C21 -41.9(18) . . . 3_658 ?
C18A C17A C20A C21 132.1(17) . . . 3_658 ?
O1 C1 O2 Cu1 -4.7(5) . . . 3_757 ?
C2A C1 O2 Cu1 171.2(6) . . . 3_757 ?
C2 C1 O2 Cu1 -175.2(11) . . . 3_757 ?
C20A C20A C21 C20 148.1(15) 3_658 . . . ?
C17A C20A C21 C20 -45.9(13) . . . . ?
C21 C20A C21 C20 148.1(15) 3_658 . . . ?
C17A C20A C21 C20A 166(2) . . . 3_658 ?
C21 C20A C21 C20A 0.000(3) 3_658 . . 3_658 ?
C17 C20 C21 C20A 44.5(12) . . . . ?
C17 C20 C21 C20A 73.0(16) . . . 3_658 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1402459'
_audit_update_record             
;
2015-10-07 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 N2 O4 Zn'
_chemical_formula_weight         503.84

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'
Zn Zn 0.2839 1.4301 '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           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   17.7194(7)
_cell_length_b                   11.7120(5)
_cell_length_c                   23.0697(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4787.6(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2080
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60458
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_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         3.02
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4255
_reflns_number_gt                3000
_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)+(0.0658P)²+5.4116P] 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         4255
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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 0.01993(2) 1.07435(3) 0.676109(16) 0.03804(16) Uani 1 1 d . . .
C1 C 0.1085(2) 0.4242(4) 0.28272(18) 0.0680(14) Uani 1 1 d . . .
H1A H 0.1416 0.3819 0.2600 0.082 Uiso 1 1 calc R . .
C2 C 0.1277(3) 0.4466(4) 0.33872(18) 0.0672(14) Uani 1 1 d . . .
H2A H 0.1735 0.4200 0.3530 0.081 Uiso 1 1 calc R . .
C3 C 0.0811(2) 0.5074(3) 0.37417(14) 0.0402(8) Uani 1 1 d . . .
C4 C 0.0162(2) 0.5473(4) 0.34915(17) 0.0582(12) Uani 1 1 d . . .
H4A H -0.0170 0.5915 0.3708 0.070 Uiso 1 1 calc R . .
C5 C -0.0004(2) 0.5227(4) 0.29235(17) 0.0568(11) Uani 1 1 d . . .
H5A H -0.0449 0.5513 0.2767 0.068 Uiso 1 1 calc R . .
C6 C 0.1032(2) 0.5265(4) 0.43624(15) 0.0493(10) Uani 1 1 d . . .
H6A H 0.1569 0.5420 0.4373 0.059 Uiso 1 1 calc R . .
H6B H 0.0948 0.4558 0.4572 0.059 Uiso 1 1 calc R . .
C7 C 0.0632(2) 0.6214(3) 0.46859(15) 0.0427(9) Uani 1 1 d . . .
H7A H 0.0096 0.6047 0.4709 0.051 Uiso 1 1 calc R . .
H7B H 0.0693 0.6928 0.4478 0.051 Uiso 1 1 calc R . .
C8 C 0.0956(2) 0.6327(3) 0.52919(16) 0.0492(10) Uani 1 1 d . . .
H8A H 0.0850 0.5624 0.5500 0.059 Uiso 1 1 calc R . .
H8B H 0.1500 0.6388 0.5258 0.059 Uiso 1 1 calc R . .
C9 C 0.0686(2) 0.7301(3) 0.56556(15) 0.0427(9) Uani 1 1 d . . .
C10 C 0.0855(3) 0.7347(3) 0.62383(16) 0.0553(11) Uani 1 1 d . . .
H10A H 0.1103 0.6736 0.6412 0.066 Uiso 1 1 calc R . .
C11 C 0.0663(3) 0.8278(3) 0.65662(16) 0.0575(12) Uani 1 1 d . . .
H11A H 0.0791 0.8281 0.6957 0.069 Uiso 1 1 calc R . .
C12 C 0.0112(2) 0.9117(3) 0.57915(17) 0.0520(10) Uani 1 1 d . . .
H12A H -0.0155 0.9723 0.5631 0.062 Uiso 1 1 calc R . .
C13 C 0.0287(2) 0.8219(3) 0.54425(16) 0.0510(10) Uani 1 1 d . . .
H13A H 0.0135 0.8225 0.5056 0.061 Uiso 1 1 calc R . .
C14 C 0.3775(2) 1.3230(4) 0.32345(19) 0.0547(11) Uani 1 1 d . . .
C15 C 0.3098(2) 1.2810(3) 0.35722(18) 0.0495(10) Uani 1 1 d . . .
C16 C 0.2582(3) 1.2055(4) 0.3333(2) 0.0710(13) Uani 1 1 d . . .
H16A H 0.2637 1.1808 0.2952 0.085 Uiso 1 1 calc R . .
C17 C 0.1982(3) 1.1671(5) 0.3669(3) 0.0858(16) Uani 1 1 d . . .
H17A H 0.1639 1.1154 0.3513 0.103 Uiso 1 1 calc R . .
C18 C 0.1892(3) 1.2047(4) 0.4226(2) 0.0761(14) Uani 1 1 d . . .
H18A H 0.1482 1.1786 0.4440 0.091 Uiso 1 1 calc R . .
C19 C 0.2391(2) 1.2805(3) 0.44785(18) 0.0496(10) Uani 1 1 d . . .
C20 C 0.2996(2) 1.3170(3) 0.41362(17) 0.0455(9) Uani 1 1 d . . .
H20A H 0.3343 1.3677 0.4295 0.055 Uiso 1 1 calc R . .
C21 C 0.2298(2) 1.3215(3) 0.50828(18) 0.0488(10) Uani 1 1 d . . .
C22 C 0.2665(2) 1.4179(4) 0.52866(19) 0.0587(11) Uani 1 1 d . . .
H22A H 0.2969 1.4594 0.5034 0.070 Uiso 1 1 calc R . .
C23 C 0.2593(3) 1.4541(4) 0.58520(19) 0.0669(12) Uani 1 1 d . . .
H23A H 0.2861 1.5178 0.5976 0.080 Uiso 1 1 calc R . .
C24 C 0.2133(3) 1.3977(4) 0.6236(2) 0.0649(12) Uani 1 1 d . . .
H24A H 0.2077 1.4239 0.6614 0.078 Uiso 1 1 calc R . .
C25 C 0.1763(2) 1.3035(4) 0.60531(18) 0.0557(11) Uani 1 1 d . . .
C26 C 0.1840(2) 1.2645(3) 0.5488(2) 0.0567(11) Uani 1 1 d . . .
H26A H 0.1582 1.1991 0.5375 0.068 Uiso 1 1 calc R . .
C27 C 0.1249(3) 1.2387(4) 0.6475(2) 0.0668(13) Uani 1 1 d . . .
N1 N 0.04402(17) 0.4603(3) 0.25894(12) 0.0403(7) Uani 1 1 d . . .
N2 N 0.03011(17) 0.9178(2) 0.63507(12) 0.0429(7) Uani 1 1 d . . .
O1 O 0.42316(17) 1.3825(3) 0.35246(13) 0.0715(9) Uani 1 1 d . . .
O2 O 0.3855(2) 1.2979(4) 0.27332(15) 0.1015(13) Uani 1 1 d . . .
O3 O 0.1155(2) 1.2760(3) 0.69657(16) 0.0904(12) Uani 1 1 d . . .
O4 O 0.0946(2) 1.1516(3) 0.62738(17) 0.0883(11) 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 1.905(3) 4_476 ?
Zn1 O4 1.958(3) . ?
Zn1 N1 2.000(3) 7_576 ?
Zn1 N2 2.071(3) . ?
C1 N1 1.336(5) . ?
C1 C2 1.362(5) . ?
C2 C3 1.364(5) . ?
C3 C4 1.368(5) . ?
C3 C6 1.501(5) . ?
C4 C5 1.373(6) . ?
C5 N1 1.322(5) . ?
C6 C7 1.515(5) . ?
C7 C8 1.517(5) . ?
C8 C9 1.495(5) . ?
C9 C13 1.378(5) . ?
C9 C10 1.379(5) . ?
C10 C11 1.370(5) . ?
C11 N2 1.331(5) . ?
C12 N2 1.335(5) . ?
C12 C13 1.360(5) . ?
C14 O2 1.202(5) . ?
C14 O1 1.260(5) . ?
C14 C15 1.513(6) . ?
C15 C20 1.380(5) . ?
C15 C16 1.386(6) . ?
C16 C17 1.390(7) . ?
C17 C18 1.368(7) . ?
C18 C19 1.383(6) . ?
C19 C20 1.398(5) . ?
C19 C21 1.484(6) . ?
C21 C22 1.385(6) . ?
C21 C26 1.408(5) . ?
C22 C23 1.377(6) . ?
C23 C24 1.374(6) . ?
C24 C25 1.352(6) . ?
C25 C26 1.387(6) . ?
C25 C27 1.533(6) . ?
C27 O3 1.226(6) . ?
C27 O4 1.243(6) . ?
N1 Zn1 2.000(3) 7_575 ?
O1 Zn1 1.905(3) 4_576 ?

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 O4 106.68(16) 4_476 . ?
O1 Zn1 N1 125.21(13) 4_476 7_576 ?
O4 Zn1 N1 119.88(15) . 7_576 ?
O1 Zn1 N2 98.92(13) 4_476 . ?
O4 Zn1 N2 95.02(14) . . ?
N1 Zn1 N2 103.80(12) 7_576 . ?
N1 C1 C2 122.9(4) . . ?
C1 C2 C3 121.1(4) . . ?
C2 C3 C4 115.8(3) . . ?
C2 C3 C6 119.4(3) . . ?
C4 C3 C6 124.8(3) . . ?
C3 C4 C5 120.7(4) . . ?
N1 C5 C4 123.0(3) . . ?
C3 C6 C7 117.2(3) . . ?
C6 C7 C8 109.9(3) . . ?
C9 C8 C7 117.5(3) . . ?
C13 C9 C10 115.4(3) . . ?
C13 C9 C8 124.1(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 121.0(4) . . ?
N2 C11 C10 123.0(3) . . ?
N2 C12 C13 123.8(4) . . ?
C12 C13 C9 120.6(3) . . ?
O2 C14 O1 124.8(4) . . ?
O2 C14 C15 120.7(4) . . ?
O1 C14 C15 114.6(4) . . ?
C20 C15 C16 119.0(4) . . ?
C20 C15 C14 119.3(4) . . ?
C16 C15 C14 121.7(4) . . ?
C15 C16 C17 119.3(4) . . ?
C18 C17 C16 120.6(5) . . ?
C17 C18 C19 121.9(4) . . ?
C18 C19 C20 116.7(4) . . ?
C18 C19 C21 122.2(4) . . ?
C20 C19 C21 121.1(4) . . ?
C15 C20 C19 122.6(4) . . ?
C22 C21 C26 115.6(4) . . ?
C22 C21 C19 122.1(3) . . ?
C26 C21 C19 122.3(4) . . ?
C23 C22 C21 121.9(4) . . ?
C24 C23 C22 121.3(5) . . ?
C25 C24 C23 118.6(4) . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 C27 119.6(4) . . ?
C26 C25 C27 119.5(4) . . ?
C25 C26 C21 121.7(4) . . ?
O3 C27 O4 125.4(5) . . ?
O3 C27 C25 119.3(5) . . ?
O4 C27 C25 115.2(4) . . ?
C5 N1 C1 116.4(3) . . ?
C5 N1 Zn1 122.8(2) . 7_575 ?
C1 N1 Zn1 120.7(2) . 7_575 ?
C11 N2 C12 116.1(3) . . ?
C11 N2 Zn1 124.9(2) . . ?
C12 N2 Zn1 117.9(3) . . ?
C14 O1 Zn1 122.7(3) . 4_576 ?
C27 O4 Zn1 117.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066
