# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1026130'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 Ag2 N4 O4'
_chemical_formula_weight         734.30

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   16.7454(9)
_cell_length_b                   8.1590(5)
_cell_length_c                   20.5264(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.7490(10)
_cell_angle_gamma                90.00
_cell_volume                     2785.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1686
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      20.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7321
_exptl_absorpt_correction_T_max  0.7852
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20513
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4910
_reflns_number_gt                4311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_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)+(0.0345P)²+2.6080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4910
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_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
Ag1 Ag 0.064373(13) 0.94514(3) 0.905277(11) 0.04386(8) Uani 1 1 d . . .
N1 N 0.16998(14) 0.6011(3) 1.02024(12) 0.0386(5) Uani 1 1 d . . .
C1 C 0.16224(16) 1.2019(3) 1.09927(13) 0.0329(6) Uani 1 1 d . . .
O1 O 0.03300(11) 1.2202(3) 1.03829(10) 0.0433(5) Uani 1 1 d . . .
Ag2 Ag 0.082474(16) 0.77491(3) 1.049697(13) 0.05254(9) Uani 1 1 d . . .
N2 N 0.22849(16) 0.4185(3) 0.96153(12) 0.0418(6) Uani 1 1 d . . .
C2 C 0.23743(16) 1.1347(3) 1.10498(13) 0.0347(6) Uani 1 1 d . . .
H2 H 0.2499 1.0598 1.0735 0.042 Uiso 1 1 calc R . .
O2 O 0.12478(12) 1.0536(3) 1.00275(10) 0.0448(5) Uani 1 1 d . . .
C3 C 0.29665(16) 1.1750(3) 1.15695(13) 0.0324(6) Uani 1 1 d . . .
O3 O 0.45510(12) 1.4001(3) 1.36154(9) 0.0408(5) Uani 1 1 d . . .
N3 N 0.34599(14) 0.3309(3) 0.65225(12) 0.0403(6) Uani 1 1 d . . .
N4 N 0.27989(16) 0.2600(3) 0.73574(13) 0.0434(6) Uani 1 1 d . . .
C4 C 0.37477(16) 1.1072(4) 1.16333(14) 0.0384(6) Uani 1 1 d . . .
H4 H 0.3879 1.0308 1.1327 0.046 Uiso 1 1 calc R . .
O4 O 0.54880(12) 1.2986(3) 1.30488(11) 0.0561(6) Uani 1 1 d . . .
C5 C 0.43102(16) 1.1515(4) 1.21318(14) 0.0371(6) Uani 1 1 d . . .
H5 H 0.4821 1.1051 1.2162 0.045 Uiso 1 1 calc R . .
C6 C 0.41302(16) 1.2672(3) 1.26059(13) 0.0338(6) Uani 1 1 d . . .
C7 C 0.33701(16) 1.3331(4) 1.25626(13) 0.0367(6) Uani 1 1 d . . .
H7 H 0.3247 1.4077 1.2878 0.044 Uiso 1 1 calc R . .
C8 C 0.27721(16) 1.2897(3) 1.20490(13) 0.0349(6) Uani 1 1 d . . .
C9 C 0.19854(17) 1.3571(4) 1.19817(15) 0.0438(7) Uani 1 1 d . . .
H9 H 0.1847 1.4313 1.2293 0.053 Uiso 1 1 calc R . .
C10 C 0.14315(17) 1.3156(4) 1.14728(15) 0.0421(7) Uani 1 1 d . . .
H10 H 0.0921 1.3622 1.1439 0.051 Uiso 1 1 calc R . .
C11 C 0.47765(17) 1.3234(4) 1.31268(13) 0.0355(6) Uani 1 1 d . . .
C12 C 0.10152(16) 1.1547(4) 1.04227(13) 0.0337(6) Uani 1 1 d . . .
C13 C 0.3527(2) 0.2914(4) 0.71456(15) 0.0446(7) Uani 1 1 d . . .
C14 C 0.22186(19) 0.2828(3) 0.68245(15) 0.0413(7) Uani 1 1 d . . .
C15 C 0.26409(17) 0.3264(3) 0.63041(14) 0.0371(6) Uani 1 1 d . . .
C16 C 0.22379(19) 0.3588(4) 0.56890(15) 0.0451(7) Uani 1 1 d . . .
H16 H 0.2514 0.3876 0.5339 0.054 Uiso 1 1 calc R . .
C17 C 0.1412(2) 0.3467(5) 0.56170(18) 0.0580(9) Uani 1 1 d . . .
H17 H 0.1125 0.3677 0.5210 0.070 Uiso 1 1 calc R . .
C18 C 0.0999(2) 0.3034(5) 0.6142(2) 0.0638(10) Uani 1 1 d . . .
H18 H 0.0441 0.2967 0.6075 0.077 Uiso 1 1 calc R . .
C19 C 0.1383(2) 0.2705(4) 0.67508(19) 0.0542(9) Uani 1 1 d . . .
H19 H 0.1102 0.2414 0.7098 0.065 Uiso 1 1 calc R . .
C20 C 0.4306(2) 0.2826(5) 0.75743(18) 0.0667(10) Uani 1 1 d . . .
H20B H 0.4338 0.1808 0.7810 0.100 Uiso 1 1 calc R . .
H20A H 0.4342 0.3721 0.7880 0.100 Uiso 1 1 calc R . .
H20C H 0.4741 0.2891 0.7310 0.100 Uiso 1 1 calc R . .
C21 C 0.15975(18) 0.5000(4) 0.96981(14) 0.0376(6) Uani 1 1 d . . .
C22 C 0.24970(18) 0.5850(4) 1.04679(15) 0.0423(7) Uani 1 1 d . . .
C23 C 0.2917(2) 0.6620(5) 1.10091(17) 0.0573(9) Uani 1 1 d . . .
H23 H 0.2667 0.7368 1.1261 0.069 Uiso 1 1 calc R . .
C24 C 0.3714(3) 0.6227(6) 1.1154(2) 0.0753(12) Uani 1 1 d . . .
H24 H 0.4010 0.6723 1.1513 0.090 Uiso 1 1 calc R . .
C25 C 0.4091(3) 0.5113(6) 1.0783(3) 0.0801(13) Uani 1 1 d . . .
H25 H 0.4633 0.4886 1.0897 0.096 Uiso 1 1 calc R . .
C26 C 0.3683(2) 0.4332(5) 1.0249(2) 0.0643(10) Uani 1 1 d . . .
H26 H 0.3937 0.3583 1.0001 0.077 Uiso 1 1 calc R . .
C27 C 0.28757(19) 0.4713(4) 1.00984(16) 0.0452(7) Uani 1 1 d . . .
C28 C 0.08385(19) 0.4776(4) 0.92602(16) 0.0465(7) Uani 1 1 d . . .
H28B H 0.0707 0.3631 0.9230 0.070 Uiso 1 1 calc R . .
H28A H 0.0902 0.5190 0.8832 0.070 Uiso 1 1 calc R . .
H28C H 0.0414 0.5361 0.9435 0.070 Uiso 1 1 calc R . .
C29 C 0.2374(2) 0.2897(4) 0.91360(15) 0.0491(8) Uani 1 1 d . . .
H29A H 0.1881 0.2261 0.9073 0.059 Uiso 1 1 calc R . .
H29B H 0.2804 0.2168 0.9311 0.059 Uiso 1 1 calc R . .
C30 C 0.2556(2) 0.3538(4) 0.84737(16) 0.0488(8) Uani 1 1 d . . .
H30A H 0.2124 0.4250 0.8288 0.059 Uiso 1 1 calc R . .
H30B H 0.3050 0.4171 0.8528 0.059 Uiso 1 1 calc R . .
C31 C 0.2642(2) 0.2111(4) 0.80166(16) 0.0501(8) Uani 1 1 d . . .
H31A H 0.3079 0.1417 0.8207 0.060 Uiso 1 1 calc R . .
H31B H 0.2153 0.1465 0.7982 0.060 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.221(2) 2_556 ?
Ag1 O2 2.309(2) . ?
Ag1 O3 2.3155(19) 4_585 ?
Ag1 O1 2.503(2) 3_577 ?
N1 C21 1.319(4) . ?
N1 C22 1.388(4) . ?
N1 Ag2 2.175(2) . ?
C1 C2 1.366(4) . ?
C1 C10 1.417(4) . ?
C1 C12 1.507(4) . ?
O1 C12 1.260(3) . ?
O1 Ag2 2.4863(19) 3_577 ?
O1 Ag1 2.503(2) 3_577 ?
Ag2 O3 2.2425(19) 2_547 ?
Ag2 O1 2.4863(19) 3_577 ?
N2 C21 1.357(4) . ?
N2 C27 1.385(4) . ?
N2 C29 1.459(4) . ?
C2 C3 1.408(4) . ?
C2 H2 0.9300 . ?
O2 C12 1.251(3) . ?
C3 C4 1.412(4) . ?
C3 C8 1.424(4) . ?
O3 C11 1.277(3) . ?
O3 Ag2 2.2425(19) 2_557 ?
O3 Ag1 2.3155(19) 4_686 ?
N3 C13 1.311(4) . ?
N3 C15 1.392(4) . ?
N3 Ag1 2.221(2) 2_546 ?
N4 C13 1.366(4) . ?
N4 C14 1.387(4) . ?
N4 C31 1.464(4) . ?
C4 C5 1.356(4) . ?
C4 H4 0.9300 . ?
O4 C11 1.237(3) . ?
C5 C6 1.414(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(4) . ?
C6 C11 1.501(4) . ?
C7 C8 1.411(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.419(4) . ?
C9 C10 1.356(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C13 C20 1.487(5) . ?
C14 C19 1.393(5) . ?
C14 C15 1.395(4) . ?
C15 C16 1.385(4) . ?
C16 C17 1.377(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20B 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C28 1.479(4) . ?
C22 C23 1.392(5) . ?
C22 C27 1.397(4) . ?
C23 C24 1.372(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(5) . ?
C26 H26 0.9300 . ?
C28 H28B 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.521(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.513(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?

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
N3 Ag1 O2 111.52(8) 2_556 . ?
N3 Ag1 O3 125.13(8) 2_556 4_585 ?
O2 Ag1 O3 111.88(7) . 4_585 ?
N3 Ag1 O1 122.51(8) 2_556 3_577 ?
O2 Ag1 O1 92.78(7) . 3_577 ?
O3 Ag1 O1 86.86(7) 4_585 3_577 ?
C21 N1 C22 106.2(2) . . ?
C21 N1 Ag2 126.6(2) . . ?
C22 N1 Ag2 126.9(2) . . ?
C2 C1 C10 119.0(3) . . ?
C2 C1 C12 119.7(2) . . ?
C10 C1 C12 121.4(2) . . ?
C12 O1 Ag2 132.72(18) . 3_577 ?
C12 O1 Ag1 112.26(17) . 3_577 ?
Ag2 O1 Ag1 81.45(6) 3_577 3_577 ?
N1 Ag2 O3 141.75(8) . 2_547 ?
N1 Ag2 O1 107.48(8) . 3_577 ?
O3 Ag2 O1 108.32(7) 2_547 3_577 ?
C21 N2 C27 107.6(2) . . ?
C21 N2 C29 126.3(3) . . ?
C27 N2 C29 125.9(3) . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C12 O2 Ag1 132.57(18) . . ?
C2 C3 C4 122.8(2) . . ?
C2 C3 C8 118.7(2) . . ?
C4 C3 C8 118.6(2) . . ?
C11 O3 Ag2 123.50(18) . 2_557 ?
C11 O3 Ag1 106.20(17) . 4_686 ?
Ag2 O3 Ag1 102.58(7) 2_557 4_686 ?
C13 N3 C15 106.0(2) . . ?
C13 N3 Ag1 129.5(2) . 2_546 ?
C15 N3 Ag1 122.78(19) . 2_546 ?
C13 N4 C14 107.0(2) . . ?
C13 N4 C31 127.5(3) . . ?
C14 N4 C31 125.4(3) . . ?
C5 C4 C3 121.3(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.2(3) . . ?
C7 C6 C11 120.8(3) . . ?
C5 C6 C11 120.0(2) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 123.0(3) . . ?
C7 C8 C3 118.8(2) . . ?
C9 C8 C3 118.2(2) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C1 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C1 C10 H10 119.7 . . ?
O4 C11 O3 124.0(3) . . ?
O4 C11 C6 118.9(3) . . ?
O3 C11 C6 117.0(2) . . ?
O2 C12 O1 126.1(3) . . ?
O2 C12 C1 116.0(2) . . ?
O1 C12 C1 117.9(3) . . ?
N3 C13 N4 112.3(3) . . ?
N3 C13 C20 123.9(3) . . ?
N4 C13 C20 123.8(3) . . ?
N4 C14 C19 132.6(3) . . ?
N4 C14 C15 105.5(3) . . ?
C19 C14 C15 121.9(3) . . ?
C16 C15 N3 130.1(3) . . ?
C16 C15 C14 120.7(3) . . ?
N3 C15 C14 109.2(3) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C14 116.4(3) . . ?
C18 C19 H19 121.8 . . ?
C14 C19 H19 121.8 . . ?
C13 C20 H20B 109.5 . . ?
C13 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
N1 C21 N2 111.8(3) . . ?
N1 C21 C28 125.3(3) . . ?
N2 C21 C28 123.0(3) . . ?
N1 C22 C23 130.0(3) . . ?
N1 C22 C27 109.1(3) . . ?
C23 C22 C27 120.9(3) . . ?
C24 C23 C22 117.1(4) . . ?
C24 C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C23 C24 C25 121.9(4) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 116.9(4) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
N2 C27 C26 133.3(3) . . ?
N2 C27 C22 105.3(3) . . ?
C26 C27 C22 121.4(3) . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
N2 C29 C30 113.7(2) . . ?
N2 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
N2 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 109.5(2) . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
N4 C31 C30 113.8(2) . . ?
N4 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
N4 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.059
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1026131'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-30 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 H25 Cd N5 O7'
_chemical_formula_weight         643.92

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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.931(2)
_cell_length_b                   11.727(2)
_cell_length_c                   11.928(2)
_cell_angle_alpha                98.983(3)
_cell_angle_beta                 101.005(2)
_cell_angle_gamma                115.316(3)
_cell_volume                     1307.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2013
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      20.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             652
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7790
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.1277
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.10
_reflns_number_total             5588
_reflns_number_gt                3389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_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)+(0.0712P)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         5588
_refine_ls_number_parameters     371
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1644
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_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
Cd1 Cd 0.03964(6) 0.34130(5) 0.82398(5) 0.03202(18) Uani 1 1 d . . .
O1W O 0.0419(6) 0.5481(5) 0.8586(5) 0.0383(12) Uani 1 1 d D . .
H1WB H 0.117(4) 0.621(3) 0.886(5) 0.03(2) Uiso 1 1 d D . .
O1 O 0.2967(5) 0.4898(5) 0.9330(4) 0.0432(13) Uani 1 1 d . . .
N1 N 0.5270(7) 0.8939(6) 1.3611(6) 0.0442(16) Uani 1 1 d . . .
C1 C 0.4965(8) 0.7596(7) 1.3062(6) 0.0357(17) Uani 1 1 d . . .
O2 O 0.1375(5) 0.4145(4) 1.0325(4) 0.0369(12) Uani 1 1 d . . .
N2 N 0.0903(6) 0.3805(5) 0.6525(5) 0.0313(13) Uani 1 1 d . . .
C2 C 0.5910(8) 0.7191(8) 1.3518(7) 0.047(2) Uani 1 1 d . . .
H2 H 0.6661 0.7720 1.4194 0.056 Uiso 1 1 calc R . .
O3 O 0.2415(6) 0.7316(5) 1.0612(5) 0.0496(14) Uani 1 1 d . . .
N3 N 0.0725(6) 0.3576(5) 0.4630(5) 0.0331(14) Uani 1 1 d . . .
C3 C 0.5731(8) 0.5989(9) 1.2961(7) 0.055(2) Uani 1 1 d . . .
H3 H 0.6316 0.5666 1.3289 0.066 Uiso 1 1 calc R . .
O4 O 0.4775(6) 0.9488(5) 1.3030(5) 0.0597(16) Uani 1 1 d . . .
C4 C 0.4680(8) 0.5272(7) 1.1915(7) 0.0433(19) Uani 1 1 d . . .
H4A H 0.4602 0.4488 1.1508 0.052 Uiso 1 1 calc R . .
N4 N -0.0324(6) -0.1403(5) 0.1718(5) 0.0337(14) Uani 1 1 d . . .
N5 N 0.0464(6) 0.0678(5) 0.1665(5) 0.0337(14) Uani 1 1 d . . .
C5 C 0.3735(7) 0.5691(7) 1.1455(6) 0.0316(16) Uani 1 1 d . . .
O5 O 0.6055(7) 0.9481(6) 1.4621(5) 0.0672(18) Uani 1 1 d . . .
C6 C 0.3824(7) 0.6852(6) 1.2055(6) 0.0280(15) Uani 1 1 d . . .
O6 O 0.1942(5) 0.7171(5) 1.2307(4) 0.0403(12) Uani 1 1 d . . .
C7 C 0.2639(7) 0.7165(6) 1.1617(6) 0.0323(16) Uani 1 1 d . . .
C8 C 0.2614(7) 0.4848(6) 1.0287(7) 0.0340(17) Uani 1 1 d . . .
C9 C 0.0376(7) 0.2985(6) 0.5462(6) 0.0329(16) Uani 1 1 d . . .
C10 C 0.1588(7) 0.4901(6) 0.5181(6) 0.0319(16) Uani 1 1 d . . .
C11 C 0.2273(8) 0.5962(7) 0.4700(7) 0.045(2) Uani 1 1 d . . .
H11 H 0.2179 0.5845 0.3893 0.054 Uiso 1 1 calc R . .
C12 C 0.3090(9) 0.7182(8) 0.5513(7) 0.054(2) Uani 1 1 d . . .
H12 H 0.3551 0.7920 0.5257 0.065 Uiso 1 1 calc R . .
C13 C 0.3218(9) 0.7295(7) 0.6765(7) 0.050(2) Uani 1 1 d . . .
H13 H 0.3774 0.8113 0.7307 0.060 Uiso 1 1 calc R . .
C14 C 0.2566(8) 0.6268(7) 0.7152(7) 0.0427(19) Uani 1 1 d . . .
H14 H 0.2678 0.6358 0.7958 0.051 Uiso 1 1 calc R . .
C15 C 0.1713(7) 0.5055(6) 0.6344(6) 0.0294(15) Uani 1 1 d . . .
C16 C -0.0536(9) 0.1538(7) 0.5234(7) 0.057(2) Uani 1 1 d . . .
H16A H -0.1496 0.1354 0.5163 0.085 Uiso 1 1 calc R . .
H16B H -0.0206 0.1249 0.5881 0.085 Uiso 1 1 calc R . .
H16C H -0.0488 0.1087 0.4513 0.085 Uiso 1 1 calc R . .
C17 C 0.0470(8) 0.2970(7) 0.3351(6) 0.0412(18) Uani 1 1 d . . .
H17A H 0.0241 0.3492 0.2876 0.049 Uiso 1 1 calc R . .
H17B H -0.0336 0.2101 0.3107 0.049 Uiso 1 1 calc R . .
C18 C 0.1731(8) 0.2872(7) 0.3118(6) 0.0401(18) Uani 1 1 d . . .
H18A H 0.2063 0.2492 0.3694 0.048 Uiso 1 1 calc R . .
H18B H 0.2484 0.3746 0.3229 0.048 Uiso 1 1 calc R . .
C19 C 0.1422(9) 0.2059(7) 0.1892(6) 0.043(2) Uani 1 1 d . . .
H19A H 0.1022 0.2403 0.1320 0.052 Uiso 1 1 calc R . .
H19B H 0.2307 0.2155 0.1763 0.052 Uiso 1 1 calc R . .
C20 C 0.0811(8) -0.0233(6) 0.1982(6) 0.0322(16) Uani 1 1 d . . .
C21 C 0.2274(8) 0.0053(7) 0.2538(7) 0.046(2) Uani 1 1 d . . .
H21A H 0.2269 -0.0703 0.2754 0.069 Uiso 1 1 calc R . .
H21B H 0.2687 0.0776 0.3234 0.069 Uiso 1 1 calc R . .
H21C H 0.2817 0.0274 0.1987 0.069 Uiso 1 1 calc R . .
C22 C -0.0981(8) 0.0072(7) 0.1151(6) 0.0341(17) Uani 1 1 d . . .
C23 C -0.1870(9) 0.0546(8) 0.0662(7) 0.046(2) Uani 1 1 d . . .
H23 H -0.1529 0.1409 0.0623 0.055 Uiso 1 1 calc R . .
C24 C -0.3271(10) -0.0338(9) 0.0243(7) 0.057(2) Uani 1 1 d . . .
H24 H -0.3896 -0.0068 -0.0115 0.068 Uiso 1 1 calc R . .
C25 C -0.3817(9) -0.1632(8) 0.0325(7) 0.053(2) Uani 1 1 d . . .
H25 H -0.4786 -0.2185 0.0047 0.064 Uiso 1 1 calc R . .
C26 C -0.2935(8) -0.2096(7) 0.0814(7) 0.0447(19) Uani 1 1 d . . .
H26 H -0.3287 -0.2951 0.0880 0.054 Uiso 1 1 calc R . .
C27 C -0.1477(8) -0.1219(7) 0.1208(6) 0.0354(17) Uani 1 1 d . . .
H1WA H -0.014(6) 0.545(7) 0.900(6) 0.08(3) Uiso 1 1 d 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 O6 2.271(5) 2_567 ?
Cd1 N2 2.282(5) . ?
Cd1 N4 2.333(5) 2_556 ?
Cd1 O2 2.366(5) . ?
Cd1 O1W 2.384(5) . ?
Cd1 O1 2.516(5) . ?
O1W H1WB 0.849(10) . ?
O1W H1WA 0.850(10) . ?
O1 C8 1.274(8) . ?
N1 O4 1.218(8) . ?
N1 O5 1.222(7) . ?
N1 C1 1.472(9) . ?
C1 C2 1.369(10) . ?
C1 C6 1.389(9) . ?
O2 C8 1.263(8) . ?
N2 C9 1.316(8) . ?
N2 C15 1.429(8) . ?
C2 C3 1.374(11) . ?
C2 H2 0.9300 . ?
O3 C7 1.232(8) . ?
N3 C9 1.321(8) . ?
N3 C10 1.389(8) . ?
N3 C17 1.496(8) . ?
C3 C4 1.372(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(9) . ?
C4 H4A 0.9300 . ?
N4 C20 1.335(8) . ?
N4 C27 1.409(9) . ?
N4 Cd1 2.333(5) 2_556 ?
N5 C20 1.358(8) . ?
N5 C22 1.383(9) . ?
N5 C19 1.449(8) . ?
C5 C6 1.390(9) . ?
C5 C8 1.518(9) . ?
C6 C7 1.514(9) . ?
O6 C7 1.226(8) . ?
O6 Cd1 2.271(5) 2_567 ?
C9 C16 1.501(9) . ?
C10 C15 1.344(9) . ?
C10 C11 1.423(9) . ?
C11 C12 1.388(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.453(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.317(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(9) . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.504(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.504(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.475(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.392(9) . ?
C22 C23 1.392(9) . ?
C23 C24 1.363(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.407(10) . ?
C26 H26 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
O6 Cd1 N2 99.23(19) 2_567 . ?
O6 Cd1 N4 101.29(19) 2_567 2_556 ?
N2 Cd1 N4 105.79(19) . 2_556 ?
O6 Cd1 O2 111.78(18) 2_567 . ?
N2 Cd1 O2 142.12(18) . . ?
N4 Cd1 O2 89.37(17) 2_556 . ?
O6 Cd1 O1W 77.62(18) 2_567 . ?
N2 Cd1 O1W 85.61(19) . . ?
N4 Cd1 O1W 168.53(19) 2_556 . ?
O2 Cd1 O1W 80.58(17) . . ?
O6 Cd1 O1 155.42(17) 2_567 . ?
N2 Cd1 O1 88.47(18) . . ?
N4 Cd1 O1 98.94(18) 2_556 . ?
O2 Cd1 O1 54.50(16) . . ?
O1W Cd1 O1 79.77(18) . . ?
Cd1 O1W H1WB 124(4) . . ?
Cd1 O1W H1WA 107(5) . . ?
H1WB O1W H1WA 110(3) . . ?
C8 O1 Cd1 87.2(4) . . ?
O4 N1 O5 122.3(7) . . ?
O4 N1 C1 119.0(6) . . ?
O5 N1 C1 118.6(7) . . ?
C2 C1 C6 123.3(7) . . ?
C2 C1 N1 117.3(7) . . ?
C6 C1 N1 119.1(6) . . ?
C8 O2 Cd1 94.2(4) . . ?
C9 N2 C15 104.5(5) . . ?
C9 N2 Cd1 128.5(4) . . ?
C15 N2 Cd1 126.5(4) . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C9 N3 C10 107.5(6) . . ?
C9 N3 C17 128.4(6) . . ?
C10 N3 C17 123.4(6) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 121.3(7) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C20 N4 C27 105.3(5) . . ?
C20 N4 Cd1 128.1(5) . 2_556 ?
C27 N4 Cd1 125.8(4) . 2_556 ?
C20 N5 C22 108.0(6) . . ?
C20 N5 C19 126.2(6) . . ?
C22 N5 C19 125.7(6) . . ?
C4 C5 C6 120.3(6) . . ?
C4 C5 C8 118.0(6) . . ?
C6 C5 C8 121.7(6) . . ?
C1 C6 C5 116.5(6) . . ?
C1 C6 C7 125.2(6) . . ?
C5 C6 C7 118.2(6) . . ?
C7 O6 Cd1 124.8(5) . 2_567 ?
O6 C7 O3 126.4(7) . . ?
O6 C7 C6 114.3(6) . . ?
O3 C7 C6 119.2(7) . . ?
O2 C8 O1 123.9(7) . . ?
O2 C8 C5 117.5(7) . . ?
O1 C8 C5 118.6(6) . . ?
N2 C9 N3 112.8(6) . . ?
N2 C9 C16 122.9(6) . . ?
N3 C9 C16 124.3(6) . . ?
C15 C10 N3 106.7(6) . . ?
C15 C10 C11 122.8(6) . . ?
N3 C10 C11 130.5(6) . . ?
C12 C11 C10 115.8(7) . . ?
C12 C11 H11 122.1 . . ?
C10 C11 H11 122.1 . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.6(7) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.3(7) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 121.0(7) . . ?
C10 C15 N2 108.5(6) . . ?
C14 C15 N2 130.4(6) . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 112.3(6) . . ?
N3 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 113.3(6) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
N5 C19 C18 114.8(5) . . ?
N5 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
N5 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N4 C20 N5 111.8(6) . . ?
N4 C20 C21 124.9(6) . . ?
N5 C20 C21 123.3(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 C27 105.7(6) . . ?
N5 C22 C23 131.6(6) . . ?
C27 C22 C23 122.7(7) . . ?
C24 C23 C22 115.7(7) . . ?
C24 C23 H23 122.1 . . ?
C22 C23 H23 122.1 . . ?
C23 C24 C25 123.3(8) . . ?
C23 C24 H24 118.4 . . ?
C25 C24 H24 118.4 . . ?
C26 C25 C24 120.9(8) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 117.0(7) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 H26 121.5 . . ?
C22 C27 C26 120.4(7) . . ?
C22 C27 N4 109.2(6) . . ?
C26 C27 N4 130.4(6) . . ?

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
O6 Cd1 O1 C8 60.1(6) 2_567 . . . ?
N2 Cd1 O1 C8 169.2(4) . . . . ?
N4 Cd1 O1 C8 -85.0(4) 2_556 . . . ?
O2 Cd1 O1 C8 -2.3(4) . . . . ?
O1W Cd1 O1 C8 83.4(4) . . . . ?
O4 N1 C1 C2 155.5(7) . . . . ?
O5 N1 C1 C2 -21.9(11) . . . . ?
O4 N1 C1 C6 -18.6(11) . . . . ?
O5 N1 C1 C6 163.9(7) . . . . ?
O6 Cd1 O2 C8 -154.3(4) 2_567 . . . ?
N2 Cd1 O2 C8 -11.7(5) . . . . ?
N4 Cd1 O2 C8 103.7(4) 2_556 . . . ?
O1W Cd1 O2 C8 -81.8(4) . . . . ?
O1 Cd1 O2 C8 2.3(4) . . . . ?
O6 Cd1 N2 C9 -61.2(6) 2_567 . . . ?
N4 Cd1 N2 C9 43.4(6) 2_556 . . . ?
O2 Cd1 N2 C9 153.6(5) . . . . ?
O1W Cd1 N2 C9 -137.9(6) . . . . ?
O1 Cd1 N2 C9 142.2(6) . . . . ?
O6 Cd1 N2 C15 108.7(5) 2_567 . . . ?
N4 Cd1 N2 C15 -146.7(5) 2_556 . . . ?
O2 Cd1 N2 C15 -36.5(6) . . . . ?
O1W Cd1 N2 C15 32.0(5) . . . . ?
O1 Cd1 N2 C15 -47.9(5) . . . . ?
C6 C1 C2 C3 -0.1(12) . . . . ?
N1 C1 C2 C3 -174.0(7) . . . . ?
C1 C2 C3 C4 5.0(13) . . . . ?
C2 C3 C4 C5 -4.6(13) . . . . ?
C3 C4 C5 C6 -0.7(11) . . . . ?
C3 C4 C5 C8 179.3(7) . . . . ?
C2 C1 C6 C5 -5.0(11) . . . . ?
N1 C1 C6 C5 168.8(6) . . . . ?
C2 C1 C6 C7 170.9(7) . . . . ?
N1 C1 C6 C7 -15.3(11) . . . . ?
C4 C5 C6 C1 5.3(10) . . . . ?
C8 C5 C6 C1 -174.7(6) . . . . ?
C4 C5 C6 C7 -170.8(6) . . . . ?
C8 C5 C6 C7 9.1(10) . . . . ?
Cd1 O6 C7 O3 28.1(10) 2_567 . . . ?
Cd1 O6 C7 C6 -147.9(4) 2_567 . . . ?
C1 C6 C7 O6 -62.1(9) . . . . ?
C5 C6 C7 O6 113.8(7) . . . . ?
C1 C6 C7 O3 121.7(7) . . . . ?
C5 C6 C7 O3 -62.5(9) . . . . ?
Cd1 O2 C8 O1 -4.4(7) . . . . ?
Cd1 O2 C8 C5 174.8(5) . . . . ?
Cd1 O1 C8 O2 4.2(6) . . . . ?
Cd1 O1 C8 C5 -175.1(5) . . . . ?
C4 C5 C8 O2 102.8(8) . . . . ?
C6 C5 C8 O2 -77.2(8) . . . . ?
C4 C5 C8 O1 -77.9(8) . . . . ?
C6 C5 C8 O1 102.1(8) . . . . ?
C15 N2 C9 N3 -1.8(8) . . . . ?
Cd1 N2 C9 N3 169.8(4) . . . . ?
C15 N2 C9 C16 178.8(7) . . . . ?
Cd1 N2 C9 C16 -9.6(10) . . . . ?
C10 N3 C9 N2 1.5(8) . . . . ?
C17 N3 C9 N2 172.5(6) . . . . ?
C10 N3 C9 C16 -179.1(7) . . . . ?
C17 N3 C9 C16 -8.1(12) . . . . ?
C9 N3 C10 C15 -0.5(8) . . . . ?
C17 N3 C10 C15 -172.1(6) . . . . ?
C9 N3 C10 C11 178.6(7) . . . . ?
C17 N3 C10 C11 7.1(11) . . . . ?
C15 C10 C11 C12 0.0(11) . . . . ?
N3 C10 C11 C12 -179.0(8) . . . . ?
C10 C11 C12 C13 1.3(12) . . . . ?
C11 C12 C13 C14 -0.6(13) . . . . ?
C12 C13 C14 C15 -1.4(12) . . . . ?
N3 C10 C15 C14 177.1(6) . . . . ?
C11 C10 C15 C14 -2.1(11) . . . . ?
N3 C10 C15 N2 -0.6(7) . . . . ?
C11 C10 C15 N2 -179.8(6) . . . . ?
C13 C14 C15 C10 2.8(11) . . . . ?
C13 C14 C15 N2 179.9(7) . . . . ?
C9 N2 C15 C10 1.4(7) . . . . ?
Cd1 N2 C15 C10 -170.4(5) . . . . ?
C9 N2 C15 C14 -175.9(8) . . . . ?
Cd1 N2 C15 C14 12.2(10) . . . . ?
C9 N3 C17 C18 -96.3(9) . . . . ?
C10 N3 C17 C18 73.4(8) . . . . ?
N3 C17 C18 C19 169.8(5) . . . . ?
C20 N5 C19 C18 -81.4(9) . . . . ?
C22 N5 C19 C18 94.4(8) . . . . ?
C17 C18 C19 N5 -67.4(8) . . . . ?
C27 N4 C20 N5 -0.7(7) . . . . ?
Cd1 N4 C20 N5 169.4(4) 2_556 . . . ?
C27 N4 C20 C21 180.0(7) . . . . ?
Cd1 N4 C20 C21 -9.9(10) 2_556 . . . ?
C22 N5 C20 N4 -0.7(8) . . . . ?
C19 N5 C20 N4 175.8(6) . . . . ?
C22 N5 C20 C21 178.7(6) . . . . ?
C19 N5 C20 C21 -4.8(11) . . . . ?
C20 N5 C22 C27 1.7(7) . . . . ?
C19 N5 C22 C27 -174.7(6) . . . . ?
C20 N5 C22 C23 -178.9(7) . . . . ?
C19 N5 C22 C23 4.6(12) . . . . ?
N5 C22 C23 C24 -179.0(7) . . . . ?
C27 C22 C23 C24 0.3(11) . . . . ?
C22 C23 C24 C25 2.2(12) . . . . ?
C23 C24 C25 C26 -2.0(14) . . . . ?
C24 C25 C26 C27 -0.7(12) . . . . ?
N5 C22 C27 C26 176.5(6) . . . . ?
C23 C22 C27 C26 -3.0(11) . . . . ?
N5 C22 C27 N4 -2.1(7) . . . . ?
C23 C22 C27 N4 178.4(6) . . . . ?
C25 C26 C27 C22 3.0(11) . . . . ?
C25 C26 C27 N4 -178.7(7) . . . . ?
C20 N4 C27 C22 1.8(7) . . . . ?
Cd1 N4 C27 C22 -168.6(4) 2_556 . . . ?
C20 N4 C27 C26 -176.7(7) . . . . ?
Cd1 N4 C27 C26 12.9(10) 2_556 . . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.141
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1026132'
_audit_update_record             
;
2015-01-20 deposited with the CCDC.
2015-01-30 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 Br4 Cd N4 O5'
_chemical_formula_weight         914.50

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'
Br Br -0.2901 2.4595 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.5556(4)
_cell_length_b                   12.1747(2)
_cell_length_c                   12.9664(3)
_cell_angle_alpha                84.089(2)
_cell_angle_beta                 89.206(3)
_cell_angle_gamma                88.552(2)
_cell_volume                     1499.87(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2238
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      18.69


_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    6.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2412
_exptl_absorpt_correction_T_max  0.2869
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28646
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5299
_reflns_number_gt                4617
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_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. 
 
The location of this maximum Fourier peak (3.569 with Q1) with  distances 
of 1.02 Å relative to Cd1 atoms in this structure
;

_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)+(0.0529P)²+24.4148P] 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         5299
_refine_ls_number_parameters     378
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.126
_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
Cd1 Cd 0.83577(6) -0.25283(5) 0.74450(5) 0.01714(17) Uani 1 1 d . . .
Br1 Br 0.70753(10) -0.59021(7) 0.69032(7) 0.0280(2) Uani 1 1 d . . .
N1 N 0.9208(7) -0.0942(6) 0.6829(6) 0.0231(16) Uani 1 1 d . . .
C1 C 1.0219(9) -0.0376(7) 0.7195(8) 0.025(2) Uani 1 1 d . . .
O1 O 0.6591(7) -0.1924(5) 0.8371(5) 0.0321(16) Uani 1 1 d . . .
O1W O 0.4128(10) 0.7168(13) 0.7502(8) 0.086(4) Uani 1 1 d D . .
H1WB H 0.427(19) 0.784(5) 0.760(14) 0.103 Uiso 1 1 d D . .
H1WA H 0.468(15) 0.697(12) 0.703(10) 0.103 Uiso 1 1 d D . .
C2 C 1.1181(11) -0.0805(8) 0.8054(9) 0.039(3) Uani 1 1 d . . .
H2A H 1.0771 -0.1429 0.8448 0.058 Uiso 1 1 calc R . .
H2B H 1.1326 -0.0236 0.8498 0.058 Uiso 1 1 calc R . .
H2C H 1.2062 -0.1026 0.7766 0.058 Uiso 1 1 calc R . .
N2 N 1.0275(7) 0.0662(6) 0.6698(6) 0.0225(16) Uani 1 1 d . . .
O2 O 0.8271(8) -0.1530(6) 0.9414(7) 0.046(2) Uani 1 1 d . . .
Br2 Br 0.53304(9) -0.24822(7) 0.38997(7) 0.0235(2) Uani 1 1 d . . .
Br3 Br 0.71101(10) 0.09770(7) 0.81441(8) 0.0328(3) Uani 1 1 d . . .
O3 O 0.6743(7) -0.3078(5) 0.6432(5) 0.0256(14) Uani 1 1 d . . .
C3 C 0.8549(9) -0.0242(7) 0.6066(6) 0.0191(18) Uani 1 1 d . . .
N3 N 0.9331(7) 0.5885(6) 0.8002(5) 0.0183(15) Uani 1 1 d . . .
Br4 Br 0.48130(9) 0.26409(7) 0.91853(7) 0.0257(2) Uani 1 1 d . . .
O4 O 0.8333(6) -0.3556(5) 0.5268(5) 0.0283(15) Uani 1 1 d . . .
N4 N 1.0407(7) 0.4241(6) 0.8105(6) 0.0195(15) Uani 1 1 d . . .
C4 C 0.7396(10) -0.0415(7) 0.5441(7) 0.025(2) Uani 1 1 d . . .
H4 H 0.6932 -0.1081 0.5502 0.030 Uiso 1 1 calc R . .
C5 C 0.6991(11) 0.0462(8) 0.4730(7) 0.030(2) Uani 1 1 d . . .
H5 H 0.6228 0.0381 0.4310 0.036 Uiso 1 1 calc R . .
C6 C 0.7692(11) 0.1465(8) 0.4623(7) 0.030(2) Uani 1 1 d . . .
H6 H 0.7396 0.2025 0.4125 0.035 Uiso 1 1 calc R . .
C7 C 0.8814(10) 0.1638(8) 0.5243(7) 0.028(2) Uani 1 1 d . . .
H7 H 0.9277 0.2305 0.5181 0.033 Uiso 1 1 calc R . .
C8 C 0.9216(9) 0.0768(7) 0.5963(7) 0.0206(18) Uani 1 1 d . . .
C9 C 1.1190(9) 0.1550(7) 0.6916(8) 0.026(2) Uani 1 1 d . . .
H9A H 1.1619 0.1868 0.6276 0.031 Uiso 1 1 calc R . .
H9B H 1.1931 0.1252 0.7376 0.031 Uiso 1 1 calc R . .
C12 C 1.0300(9) 0.5267(7) 0.7579(7) 0.0190(18) Uani 1 1 d . . .
C13 C 1.1189(9) 0.5637(7) 0.6664(7) 0.0240(19) Uani 1 1 d . . .
H13A H 1.0826 0.6329 0.6340 0.036 Uiso 1 1 calc R . .
H13B H 1.1183 0.5094 0.6178 0.036 Uiso 1 1 calc R . .
H13C H 1.2130 0.5728 0.6884 0.036 Uiso 1 1 calc R . .
C14 C 0.8760(9) 0.5231(7) 0.8831(7) 0.0194(17) Uani 1 1 d . . .
C15 C 0.7669(10) 0.5471(7) 0.9521(7) 0.0240(19) Uani 1 1 d . . .
H15 H 0.7206 0.6155 0.9471 0.029 Uiso 1 1 calc R . .
C16 C 0.7323(10) 0.4632(8) 1.0278(7) 0.025(2) Uani 1 1 d . . .
H16 H 0.6601 0.4756 1.0743 0.030 Uiso 1 1 calc R . .
C17 C 0.8026(10) 0.3604(8) 1.0366(7) 0.026(2) Uani 1 1 d . . .
H17 H 0.7770 0.3070 1.0895 0.032 Uiso 1 1 calc R . .
C18 C 0.9084(9) 0.3363(7) 0.9690(7) 0.0238(19) Uani 1 1 d . . .
H18 H 0.9550 0.2680 0.9752 0.029 Uiso 1 1 calc R . .
C11 C 1.1280(9) 0.3303(7) 0.7814(7) 0.0244(19) Uani 1 1 d . . .
H11A H 1.1797 0.2978 0.8413 0.029 Uiso 1 1 calc R . .
H11B H 1.1950 0.3563 0.7281 0.029 Uiso 1 1 calc R . .
C10 C 1.0374(10) 0.2439(8) 0.7416(9) 0.032(2) Uani 1 1 d . . .
H10A H 0.9825 0.2093 0.7990 0.038 Uiso 1 1 calc R . .
H10B H 0.9726 0.2802 0.6914 0.038 Uiso 1 1 calc R . .
C20 C 0.7175(9) -0.3602(7) 0.5686(7) 0.0206(18) Uani 1 1 d . . .
C21 C 0.6060(8) -0.4327(7) 0.5305(6) 0.0178(17) Uani 1 1 d . . .
C22 C 0.5147(8) -0.3945(7) 0.4526(6) 0.0168(17) Uani 1 1 d . . .
C23 C 0.5890(9) -0.5399(7) 0.5799(6) 0.0188(17) Uani 1 1 d . . .
C24 C 0.7049(11) -0.1442(7) 0.9097(8) 0.029(2) Uani 1 1 d . . .
C25 C 0.6007(9) -0.0698(7) 0.9578(6) 0.0193(17) Uani 1 1 d . . .
C26 C 0.5907(9) 0.0426(7) 0.9233(7) 0.0195(18) Uani 1 1 d . . .
C27 C 0.4913(9) 0.1110(7) 0.9635(7) 0.0203(18) Uani 1 1 d . . .
C19 C 0.9430(9) 0.4189(7) 0.8908(7) 0.0190(17) 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 N3 2.182(7) 1_545 ?
Cd1 N1 2.185(7) . ?
Cd1 O3 2.201(6) . ?
Cd1 O1 2.213(6) . ?
Br1 C23 1.880(8) . ?
N1 C1 1.322(12) . ?
N1 C3 1.385(11) . ?
C1 N2 1.360(11) . ?
C1 C2 1.497(14) . ?
O1 C24 1.249(12) . ?
O1W H1WB 0.851(10) . ?
O1W H1WA 0.849(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N2 C8 1.394(12) . ?
N2 C9 1.460(11) . ?
O2 C24 1.242(13) . ?
Br2 C22 1.891(8) . ?
Br3 C26 1.888(8) . ?
O3 C20 1.270(11) . ?
C3 C8 1.393(12) . ?
C3 C4 1.408(13) . ?
N3 C12 1.327(11) . ?
N3 C14 1.384(11) . ?
N3 Cd1 2.182(7) 1_565 ?
Br4 C27 1.895(8) . ?
O4 C20 1.226(11) . ?
N4 C12 1.362(11) . ?
N4 C19 1.386(11) . ?
N4 C11 1.475(11) . ?
C4 C5 1.388(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(13) . ?
C7 H7 0.9300 . ?
C9 C10 1.513(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C13 1.487(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.401(12) . ?
C14 C15 1.409(12) . ?
C15 C16 1.384(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.395(12) . ?
C18 H18 0.9300 . ?
C11 C10 1.515(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C20 C21 1.520(12) . ?
C21 C22 1.380(12) . ?
C21 C23 1.405(12) . ?
C22 C23 1.385(12) 2_646 ?
C23 C22 1.385(12) 2_646 ?
C24 C25 1.501(12) . ?
C25 C26 1.396(12) . ?
C25 C27 1.399(12) 2_657 ?
C26 C27 1.380(12) . ?
C27 C25 1.399(12) 2_657 ?

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
N3 Cd1 N1 132.9(3) 1_545 . ?
N3 Cd1 O3 100.2(2) 1_545 . ?
N1 Cd1 O3 111.9(3) . . ?
N3 Cd1 O1 117.2(3) 1_545 . ?
N1 Cd1 O1 99.1(3) . . ?
O3 Cd1 O1 85.8(3) . . ?
C1 N1 C3 106.8(7) . . ?
C1 N1 Cd1 129.3(6) . . ?
C3 N1 Cd1 122.8(6) . . ?
N1 C1 N2 111.3(8) . . ?
N1 C1 C2 125.0(8) . . ?
N2 C1 C2 123.7(8) . . ?
C24 O1 Cd1 109.8(6) . . ?
H1WB O1W H1WA 110(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 N2 C8 107.4(7) . . ?
C1 N2 C9 127.8(8) . . ?
C8 N2 C9 124.6(7) . . ?
C20 O3 Cd1 116.4(5) . . ?
N1 C3 C8 109.0(8) . . ?
N1 C3 C4 130.5(8) . . ?
C8 C3 C4 120.5(8) . . ?
C12 N3 C14 106.6(7) . . ?
C12 N3 Cd1 131.3(6) . 1_565 ?
C14 N3 Cd1 120.9(6) . 1_565 ?
C12 N4 C19 107.8(7) . . ?
C12 N4 C11 126.7(7) . . ?
C19 N4 C11 125.1(7) . . ?
C5 C4 C3 116.4(8) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 C6 122.4(9) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 121.2(9) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 116.7(8) . . ?
C6 C7 H7 121.6 . . ?
C8 C7 H7 121.6 . . ?
C7 C8 C3 122.8(8) . . ?
C7 C8 N2 131.8(8) . . ?
C3 C8 N2 105.4(7) . . ?
N2 C9 C10 110.7(7) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N3 C12 N4 111.2(7) . . ?
N3 C12 C13 125.2(8) . . ?
N4 C12 C13 123.6(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C19 109.0(7) . . ?
N3 C14 C15 129.9(8) . . ?
C19 C14 C15 121.0(8) . . ?
C16 C15 C14 116.4(8) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 122.1(9) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 121.7(8) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.1(8) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
N4 C11 C10 110.3(7) . . ?
N4 C11 H11A 109.6 . . ?
C10 C11 H11A 109.6 . . ?
N4 C11 H11B 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C9 C10 C11 113.9(8) . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O4 C20 O3 127.2(8) . . ?
O4 C20 C21 120.2(8) . . ?
O3 C20 C21 112.6(7) . . ?
C22 C21 C23 118.5(8) . . ?
C22 C21 C20 122.1(7) . . ?
C23 C21 C20 119.4(7) . . ?
C21 C22 C23 121.8(7) . 2_646 ?
C21 C22 Br2 118.4(6) . . ?
C23 C22 Br2 119.8(6) 2_646 . ?
C22 C23 C21 119.7(8) 2_646 . ?
C22 C23 Br1 121.5(6) 2_646 . ?
C21 C23 Br1 118.8(6) . . ?
O2 C24 O1 124.8(9) . . ?
O2 C24 C25 120.1(9) . . ?
O1 C24 C25 115.1(9) . . ?
C26 C25 C27 118.0(8) . 2_657 ?
C26 C25 C24 120.7(8) . . ?
C27 C25 C24 121.3(8) 2_657 . ?
C27 C26 C25 121.4(8) . . ?
C27 C26 Br3 120.4(6) . . ?
C25 C26 Br3 118.1(6) . . ?
C26 C27 C25 120.6(8) . 2_657 ?
C26 C27 Br4 121.1(7) . . ?
C25 C27 Br4 118.3(6) 2_657 . ?
N4 C19 C18 133.0(8) . . ?
N4 C19 C14 105.3(7) . . ?
C18 C19 C14 121.6(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.569
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.199
####################################################################### 
# 
# 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 1026133'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-30 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 H24 N4 O9 Zn2'
_chemical_formula_weight         703.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.3237(4)
_cell_length_b                   11.4454(5)
_cell_length_c                   13.6744(6)
_cell_angle_alpha                66.862(4)
_cell_angle_beta                 78.859(3)
_cell_angle_gamma                85.704(4)
_cell_volume                     1316.57(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1816
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      20.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6381
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24848
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4630
_reflns_number_gt                4046
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_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)+(0.0275P)²+1.4568P] 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         4630
_refine_ls_number_parameters     407
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 1.24699(3) 1.16932(3) -0.43100(2) 0.00867(8) Uani 1 1 d . . .
O1W O 1.3395(2) 1.00423(18) -0.36539(15) 0.0210(4) Uani 1 1 d D . .
H1WB H 1.324(4) 0.974(3) -0.2969(8) 0.046(11) Uiso 1 1 d D . .
H1WA H 1.397(3) 0.958(2) -0.390(2) 0.039(10) Uiso 1 1 d D . .
N1 N 1.0100(2) 0.74288(19) -0.03605(16) 0.0099(4) Uani 1 1 d . . .
C1 C 0.9210(3) 0.6863(2) 0.05752(19) 0.0100(5) Uani 1 1 d . . .
O1 O 0.7540(2) 1.17399(17) -0.11438(15) 0.0201(4) Uani 1 1 d . . .
Zn2 Zn 1.13697(3) 0.89033(3) -0.07649(2) 0.01019(8) Uani 1 1 d . . .
N2 N 0.8323(2) 0.60155(18) 0.05215(16) 0.0096(4) Uani 1 1 d . . .
C2 C 0.9174(3) 0.7121(2) 0.15599(19) 0.0134(5) Uani 1 1 d . . .
H2A H 1.0128 0.7376 0.1566 0.020 Uiso 1 1 calc R . .
H2B H 0.8883 0.6365 0.2189 0.020 Uiso 1 1 calc R . .
H2C H 0.8487 0.7788 0.1563 0.020 Uiso 1 1 calc R . .
O2 O 0.8366(2) 0.99837(17) 0.00394(14) 0.0179(4) Uani 1 1 d . . .
C3 C 0.8649(3) 0.6025(2) -0.05171(19) 0.0102(5) Uani 1 1 d . . .
N3 N 0.6758(2) 0.69434(18) 0.40070(15) 0.0091(4) Uani 1 1 d . . .
O3 O 0.43125(19) 0.68261(16) -0.09157(14) 0.0177(4) Uani 1 1 d . . .
N4 N 0.5680(2) 0.58311(19) 0.33352(16) 0.0094(4) Uani 1 1 d . . .
C4 C 0.8072(3) 0.5346(2) -0.0996(2) 0.0125(5) Uani 1 1 d . . .
H4 H 0.7320 0.4761 -0.0622 0.015 Uiso 1 1 calc R . .
O4 O 0.33113(18) 0.87630(16) -0.15898(13) 0.0140(4) Uani 1 1 d . . .
O5 O 1.08298(17) 1.03533(15) -0.20878(13) 0.0103(4) Uani 1 1 d . . .
C5 C 0.8681(3) 0.5589(2) -0.2064(2) 0.0150(5) Uani 1 1 d . . .
H5 H 0.8325 0.5159 -0.2421 0.018 Uiso 1 1 calc R . .
O6 O 1.03685(17) 1.12766(16) -0.37540(13) 0.0116(4) Uani 1 1 d . . .
C6 C 0.9824(3) 0.6469(2) -0.2624(2) 0.0139(5) Uani 1 1 d . . .
H6 H 1.0205 0.6606 -0.3341 0.017 Uiso 1 1 calc R . .
C7 C 1.0396(3) 0.7135(2) -0.21373(19) 0.0120(5) Uani 1 1 d . . .
H7 H 1.1159 0.7709 -0.2510 0.014 Uiso 1 1 calc R . .
O7 O 0.51612(18) 0.81194(18) -0.36359(15) 0.0187(4) Uani 1 1 d . . .
C8 C 0.9785(3) 0.6912(2) -0.10668(19) 0.0099(5) Uani 1 1 d . . .
O8 O 0.75548(18) 0.80236(16) -0.42070(13) 0.0125(4) Uani 1 1 d . . .
C9 C 0.7180(3) 0.5254(2) 0.13970(19) 0.0117(5) Uani 1 1 d . . .
H9A H 0.7522 0.4979 0.2079 0.014 Uiso 1 1 calc R . .
H9B H 0.6989 0.4503 0.1279 0.014 Uiso 1 1 calc R . .
C10 C 0.5756(3) 0.6005(2) 0.14615(19) 0.0123(5) Uani 1 1 d . . .
H10A H 0.5985 0.6901 0.1209 0.015 Uiso 1 1 calc R . .
H10B H 0.5163 0.5907 0.0989 0.015 Uiso 1 1 calc R . .
C11 C 0.4888(3) 0.5559(2) 0.26106(19) 0.0119(5) Uani 1 1 d . . .
H11A H 0.3948 0.5984 0.2606 0.014 Uiso 1 1 calc R . .
H11B H 0.4713 0.4652 0.2881 0.014 Uiso 1 1 calc R . .
C12 C 0.5884(3) 0.6996(2) 0.33269(19) 0.0098(5) Uani 1 1 d . . .
C13 C 0.5223(3) 0.8177(2) 0.2634(2) 0.0131(5) Uani 1 1 d . . .
H13A H 0.4868 0.8687 0.3044 0.020 Uiso 1 1 calc R . .
H13B H 0.4427 0.7964 0.2382 0.020 Uiso 1 1 calc R . .
H13C H 0.5948 0.8646 0.2026 0.020 Uiso 1 1 calc R . .
C14 C 0.7143(2) 0.5666(2) 0.44879(19) 0.0097(5) Uani 1 1 d . . .
C15 C 0.8039(3) 0.5090(2) 0.52527(19) 0.0123(5) Uani 1 1 d . . .
H15 H 0.8490 0.5559 0.5531 0.015 Uiso 1 1 calc R . .
C16 C 0.8230(3) 0.3790(2) 0.5580(2) 0.0144(5) Uani 1 1 d . . .
H16 H 0.8828 0.3376 0.6086 0.017 Uiso 1 1 calc R . .
C17 C 0.7541(3) 0.3083(2) 0.5166(2) 0.0143(5) Uani 1 1 d . . .
H17 H 0.7691 0.2210 0.5408 0.017 Uiso 1 1 calc R . .
C18 C 0.6645(3) 0.3642(2) 0.44075(19) 0.0130(5) Uani 1 1 d . . .
H18 H 0.6187 0.3170 0.4136 0.016 Uiso 1 1 calc R . .
C19 C 0.6471(2) 0.4957(2) 0.40744(18) 0.0097(5) Uani 1 1 d . . .
C20 C 0.7587(3) 0.9854(2) -0.14686(19) 0.0090(5) Uani 1 1 d . . .
C21 C 0.6277(3) 0.9190(2) -0.11788(19) 0.0091(5) Uani 1 1 d . . .
H21 H 0.5655 0.9119 -0.0538 0.011 Uiso 1 1 calc R . .
C22 C 0.5877(2) 0.8629(2) -0.18258(19) 0.0081(5) Uani 1 1 d . . .
C23 C 0.6816(3) 0.8721(2) -0.27854(19) 0.0087(5) Uani 1 1 d . . .
C24 C 0.8136(3) 0.9381(2) -0.30682(19) 0.0099(5) Uani 1 1 d . . .
H24 H 0.8766 0.9446 -0.3704 0.012 Uiso 1 1 calc R . .
C25 C 0.8529(3) 0.9942(2) -0.24235(19) 0.0093(5) Uani 1 1 d . . .
C26 C 0.4398(3) 0.7965(2) -0.14129(18) 0.0099(5) Uani 1 1 d . . .
C27 C 0.6455(3) 0.8235(2) -0.35846(19) 0.0102(5) Uani 1 1 d . . .
C28 C 0.7843(3) 1.0601(2) -0.08224(19) 0.0112(5) Uani 1 1 d . . .
C29 C 1.0005(3) 1.0570(2) -0.27661(19) 0.0093(5) 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 O8 1.9283(16) 2_774 ?
Zn1 O1W 1.9599(18) . ?
Zn1 N3 1.979(2) 2_775 ?
Zn1 O6 1.9808(16) . ?
O1W H1WB 0.847(10) . ?
O1W H1WA 0.840(10) . ?
N1 C1 1.328(3) . ?
N1 C8 1.398(3) . ?
N1 Zn2 1.9666(19) . ?
C1 N2 1.353(3) . ?
C1 C2 1.481(3) . ?
O1 C28 1.231(3) . ?
Zn2 O2 1.9500(17) 2_775 ?
Zn2 O4 1.9710(16) 1_655 ?
Zn2 O5 2.0365(16) . ?
N2 C3 1.389(3) . ?
N2 C9 1.468(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
O2 C28 1.281(3) . ?
O2 Zn2 1.9499(17) 2_775 ?
C3 C4 1.387(3) . ?
C3 C8 1.403(3) . ?
N3 C12 1.333(3) . ?
N3 C14 1.399(3) . ?
N3 Zn1 1.9788(19) 2_775 ?
O3 C26 1.211(3) . ?
N4 C12 1.356(3) . ?
N4 C19 1.396(3) . ?
N4 C11 1.478(3) . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
O4 C26 1.304(3) . ?
O4 Zn2 1.9710(16) 1_455 ?
O5 C29 1.257(3) . ?
C5 C6 1.406(3) . ?
C5 H5 0.9300 . ?
O6 C29 1.265(3) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9300 . ?
O7 C27 1.242(3) . ?
O8 C27 1.273(3) . ?
O8 Zn1 1.9283(16) 2_774 ?
C9 C10 1.533(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.525(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.483(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.393(3) . ?
C14 C19 1.395(3) . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.403(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(3) . ?
C18 H18 0.9300 . ?
C20 C21 1.393(3) . ?
C20 C25 1.398(3) . ?
C20 C28 1.509(3) . ?
C21 C22 1.394(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.400(3) . ?
C22 C26 1.522(3) . ?
C23 C24 1.401(3) . ?
C23 C27 1.505(3) . ?
C24 C25 1.388(3) . ?
C24 H24 0.9300 . ?
C25 C29 1.505(3) . ?

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
O8 Zn1 O1W 107.71(8) 2_774 . ?
O8 Zn1 N3 118.32(7) 2_774 2_775 ?
O1W Zn1 N3 113.10(8) . 2_775 ?
O8 Zn1 O6 96.87(7) 2_774 . ?
O1W Zn1 O6 101.97(8) . . ?
N3 Zn1 O6 116.62(7) 2_775 . ?
Zn1 O1W H1WB 114(2) . . ?
Zn1 O1W H1WA 134(2) . . ?
H1WB O1W H1WA 111(2) . . ?
C1 N1 C8 106.49(19) . . ?
C1 N1 Zn2 127.06(17) . . ?
C8 N1 Zn2 125.68(15) . . ?
N1 C1 N2 111.5(2) . . ?
N1 C1 C2 124.9(2) . . ?
N2 C1 C2 123.6(2) . . ?
O2 Zn2 N1 133.07(8) 2_775 . ?
O2 Zn2 O4 105.73(7) 2_775 1_655 ?
N1 Zn2 O4 113.49(8) . 1_655 ?
O2 Zn2 O5 93.80(7) 2_775 . ?
N1 Zn2 O5 109.98(7) . . ?
O4 Zn2 O5 90.72(7) 1_655 . ?
C1 N2 C3 108.06(19) . . ?
C1 N2 C9 125.8(2) . . ?
C3 N2 C9 126.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C28 O2 Zn2 110.79(16) . 2_775 ?
C4 C3 N2 131.6(2) . . ?
C4 C3 C8 122.9(2) . . ?
N2 C3 C8 105.5(2) . . ?
C12 N3 C14 106.19(19) . . ?
C12 N3 Zn1 130.85(17) . 2_775 ?
C14 N3 Zn1 122.90(16) . 2_775 ?
C12 N4 C19 107.8(2) . . ?
C12 N4 C11 125.9(2) . . ?
C19 N4 C11 126.1(2) . . ?
C5 C4 C3 116.2(2) . . ?
C5 C4 H4 121.9 . . ?
C3 C4 H4 121.9 . . ?
C26 O4 Zn2 135.23(15) . 1_455 ?
C29 O5 Zn2 139.63(15) . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C29 O6 Zn1 117.38(15) . . ?
C7 C6 C5 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 117.3(2) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C7 C8 N1 131.3(2) . . ?
C7 C8 C3 120.2(2) . . ?
N1 C8 C3 108.4(2) . . ?
C27 O8 Zn1 122.95(15) . 2_774 ?
N2 C9 C10 111.89(19) . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 111.8(2) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N4 C11 C10 111.22(19) . . ?
N4 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N4 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N3 C12 N4 111.6(2) . . ?
N3 C12 C13 124.7(2) . . ?
N4 C12 C13 123.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.2(2) . . ?
C15 C14 N3 129.9(2) . . ?
C19 C14 N3 108.9(2) . . ?
C16 C15 C14 117.1(2) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 122.2(2) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 116.0(2) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 H18 122.0 . . ?
C14 C19 N4 105.6(2) . . ?
C14 C19 C18 122.2(2) . . ?
N4 C19 C18 132.2(2) . . ?
C21 C20 C25 119.0(2) . . ?
C21 C20 C28 118.6(2) . . ?
C25 C20 C28 121.9(2) . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 119.5(2) . . ?
C21 C22 C26 115.3(2) . . ?
C23 C22 C26 125.2(2) . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 C27 124.2(2) . . ?
C24 C23 C27 117.0(2) . . ?
C25 C24 C23 121.7(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C20 119.5(2) . . ?
C24 C25 C29 117.7(2) . . ?
C20 C25 C29 122.7(2) . . ?
O3 C26 O4 126.6(2) . . ?
O3 C26 C22 120.7(2) . . ?
O4 C26 C22 112.5(2) . . ?
O7 C27 O8 124.6(2) . . ?
O7 C27 C23 120.2(2) . . ?
O8 C27 C23 115.1(2) . . ?
O1 C28 O2 124.5(2) . . ?
O1 C28 C20 119.0(2) . . ?
O2 C28 C20 116.4(2) . . ?
O5 C29 O6 123.0(2) . . ?
O5 C29 C25 120.0(2) . . ?
O6 C29 C25 116.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1026134'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-01-30 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 H35 N4 O8 Zn2'
_chemical_formula_weight         830.46

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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   13.8342(9)
_cell_length_b                   20.8728(13)
_cell_length_c                   14.2205(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.7790(10)
_cell_angle_gamma                90.00
_cell_volume                     3786.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2018
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      19.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7128
_exptl_absorpt_correction_T_max  0.7652
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34662
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8675
_reflns_number_gt                6099
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_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)+(0.0462P)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         8675
_refine_ls_number_parameters     484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0943
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 0.29707(2) 0.344932(13) 0.44725(2) 0.03383(9) Uani 1 1 d . . .
O1 O 0.33969(13) 0.25594(8) 0.44181(14) 0.0471(5) Uani 1 1 d . . .
C1 C -0.3046(2) 0.37608(14) 0.4444(2) 0.0511(7) Uani 1 1 d . . .
N1 N -0.32894(17) 0.35099(10) 0.51713(17) 0.0447(5) Uani 1 1 d . . .
Zn2 Zn 0.54139(2) 0.364011(13) 0.54662(2) 0.03413(9) Uani 1 1 d . . .
O2 O 0.50355(14) 0.27133(8) 0.55464(13) 0.0475(5) Uani 1 1 d . . .
N2 N -0.20760(18) 0.35762(11) 0.45152(19) 0.0525(6) Uani 1 1 d . . .
C2 C -0.2427(2) 0.31355(13) 0.5766(2) 0.0426(6) Uani 1 1 d . . .
N3 N 0.15297(15) 0.36236(10) 0.34627(15) 0.0374(5) Uani 1 1 d . . .
O3 O 0.19032(19) 0.29333(11) 0.59747(16) 0.0738(6) Uani 1 1 d . . .
C3 C -0.2245(2) 0.27899(14) 0.6645(2) 0.0510(7) Uani 1 1 d . . .
H3 H -0.2749 0.2765 0.6926 0.061 Uiso 1 1 calc R . .
N4 N -0.01948(16) 0.35678(11) 0.26754(16) 0.0433(5) Uani 1 1 d . . .
O4 O 0.29907(17) 0.36626(11) 0.57936(15) 0.0671(6) Uani 1 1 d . . .
C4 C -0.1300(2) 0.24850(16) 0.7093(2) 0.0645(9) Uani 1 1 d . . .
H4 H -0.1164 0.2244 0.7680 0.077 Uiso 1 1 calc R . .
C5 C -0.0539(3) 0.25320(17) 0.6680(3) 0.0708(9) Uani 1 1 d . . .
H5 H 0.0096 0.2321 0.7003 0.085 Uiso 1 1 calc R . .
O5 O 0.41725(14) 0.61304(8) 1.30879(12) 0.0445(4) Uani 1 1 d . . .
C6 C -0.0695(2) 0.28792(15) 0.5808(2) 0.0610(8) Uani 1 1 d . . .
H6 H -0.0183 0.2911 0.5538 0.073 Uiso 1 1 calc R . .
O6 O 0.41472(14) 0.52202(8) 1.38564(12) 0.0444(4) Uani 1 1 d . . .
O7 O 0.41434(13) 0.39097(8) 0.43848(13) 0.0377(4) Uani 1 1 d D . .
H7A H 0.411(2) 0.4304(5) 0.427(2) 0.060(9) Uiso 1 1 d D . .
C7 C -0.1664(2) 0.31788(13) 0.5360(2) 0.0469(7) Uani 1 1 d . . .
C8 C -0.3722(3) 0.4207(2) 0.3648(3) 0.0906(13) Uani 1 1 d . . .
H8A H -0.3927 0.4008 0.2990 0.136 Uiso 1 1 calc R . .
H8B H -0.3341 0.4593 0.3660 0.136 Uiso 1 1 calc R . .
H8C H -0.4336 0.4308 0.3778 0.136 Uiso 1 1 calc R . .
C9 C -0.1581(2) 0.37218(15) 0.3801(2) 0.0591(8) Uani 1 1 d . . .
H9A H -0.0845 0.3816 0.4180 0.071 Uiso 1 1 calc R . .
H9B H -0.1907 0.4099 0.3409 0.071 Uiso 1 1 calc R . .
C10 C -0.1681(2) 0.31665(16) 0.3080(2) 0.0599(8) Uani 1 1 d . . .
H10A H -0.2414 0.3049 0.2754 0.072 Uiso 1 1 calc R . .
H10B H -0.1306 0.2801 0.3475 0.072 Uiso 1 1 calc R . .
C11 C -0.1263(2) 0.33081(16) 0.2260(2) 0.0582(8) Uani 1 1 d . . .
H11A H -0.1270 0.2917 0.1890 0.070 Uiso 1 1 calc R . .
H11B H -0.1724 0.3613 0.1780 0.070 Uiso 1 1 calc R . .
C12 C 0.07051(19) 0.32346(13) 0.31288(18) 0.0392(6) Uani 1 1 d . . .
C13 C 0.11383(19) 0.42431(12) 0.32169(19) 0.0411(6) Uani 1 1 d . . .
C14 C 0.1656(2) 0.48291(13) 0.3395(2) 0.0567(8) Uani 1 1 d . . .
H14 H 0.2381 0.4854 0.3733 0.068 Uiso 1 1 calc R . .
C15 C 0.1057(3) 0.53672(16) 0.3055(3) 0.0800(11) Uani 1 1 d . . .
H15 H 0.1380 0.5766 0.3162 0.096 Uiso 1 1 calc R . .
C16 C -0.0026(3) 0.53288(17) 0.2552(3) 0.0829(11) Uani 1 1 d . . .
H16 H -0.0406 0.5704 0.2320 0.100 Uiso 1 1 calc R . .
C17 C -0.0552(2) 0.47596(17) 0.2386(3) 0.0671(9) Uani 1 1 d . . .
H17 H -0.1279 0.4741 0.2063 0.080 Uiso 1 1 calc R . .
C18 C 0.0049(2) 0.42104(13) 0.2723(2) 0.0449(6) Uani 1 1 d . . .
C19 C 0.0757(2) 0.25297(13) 0.3222(2) 0.0571(8) Uani 1 1 d . . .
H19A H 0.1477 0.2398 0.3535 0.086 Uiso 1 1 calc R . .
H19B H 0.0441 0.2340 0.2557 0.086 Uiso 1 1 calc R . .
H19C H 0.0387 0.2393 0.3635 0.086 Uiso 1 1 calc R . .
C20 C 0.3737(2) 0.12515(14) 0.4435(3) 0.0769(12) Uani 1 1 d . . .
H20 H 0.3070 0.1407 0.4049 0.092 Uiso 1 1 calc R . .
C21 C 0.3930(2) 0.06060(14) 0.4446(3) 0.0851(13) Uani 1 1 d . . .
H21 H 0.3386 0.0334 0.4068 0.102 Uiso 1 1 calc R . .
C22 C 0.48950(19) 0.03492(11) 0.4992(2) 0.0401(6) Uani 1 1 d . . .
C23 C 0.5677(2) 0.07751(12) 0.5555(2) 0.0485(7) Uani 1 1 d . . .
H23 H 0.6342 0.0620 0.5947 0.058 Uiso 1 1 calc R . .
C24 C 0.5487(2) 0.14196(12) 0.5542(2) 0.0478(7) Uani 1 1 d . . .
H24 H 0.6027 0.1695 0.5918 0.057 Uiso 1 1 calc R . .
C25 C 0.45103(19) 0.16676(11) 0.49834(18) 0.0368(6) Uani 1 1 d . . .
C26 C 0.4300(2) 0.23641(12) 0.49830(18) 0.0369(6) Uani 1 1 d . . .
C27 C 0.2730(2) 0.36789(13) 0.73148(19) 0.0424(6) Uani 1 1 d . . .
C28 C 0.3434(2) 0.41754(16) 0.7652(2) 0.0600(8) Uani 1 1 d . . .
H28 H 0.3778 0.4319 0.7245 0.072 Uiso 1 1 calc R . .
C29 C 0.3640(2) 0.44654(16) 0.8585(2) 0.0611(8) Uani 1 1 d . . .
H29 H 0.4107 0.4807 0.8791 0.073 Uiso 1 1 calc R . .
C30 C 0.31546(19) 0.42505(13) 0.92134(18) 0.0417(6) Uani 1 1 d . . .
C31 C 0.2454(2) 0.37450(13) 0.88812(19) 0.0467(7) Uani 1 1 d . . .
H31 H 0.2124 0.3593 0.9295 0.056 Uiso 1 1 calc R . .
C32 C 0.2241(2) 0.34640(13) 0.7939(2) 0.0478(7) Uani 1 1 d . . .
H32 H 0.1764 0.3128 0.7724 0.057 Uiso 1 1 calc R . .
C33 C 0.33746(19) 0.45732(12) 1.02080(18) 0.0400(6) Uani 1 1 d . . .
C34 C 0.3422(2) 0.42334(12) 1.10629(19) 0.0430(6) Uani 1 1 d . . .
H34 H 0.3308 0.3793 1.1014 0.052 Uiso 1 1 calc R . .
C35 C 0.36377(19) 0.45371(12) 1.19864(18) 0.0398(6) Uani 1 1 d . . .
H35 H 0.3663 0.4299 1.2549 0.048 Uiso 1 1 calc R . .
C36 C 0.38155(18) 0.51907(11) 1.20825(17) 0.0350(5) Uani 1 1 d . . .
C37 C 0.3764(2) 0.55355(13) 1.12321(19) 0.0451(6) Uani 1 1 d . . .
H37 H 0.3876 0.5976 1.1282 0.054 Uiso 1 1 calc R . .
C38 C 0.3549(2) 0.52306(13) 1.0309(2) 0.0501(7) Uani 1 1 d . . .
H38 H 0.3519 0.5469 0.9747 0.060 Uiso 1 1 calc R . .
C39 C 0.40578(17) 0.55248(12) 1.30796(18) 0.0348(5) Uani 1 1 d . . .
C40 C 0.2509(2) 0.33890(15) 0.6282(2) 0.0485(7) 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 O4 1.9204(19) . ?
Zn1 O7 1.9307(17) . ?
Zn1 O1 1.9594(17) . ?
Zn1 N3 1.988(2) . ?
O1 C26 1.263(3) . ?
C1 N1 1.314(3) . ?
C1 N2 1.361(3) . ?
C1 C8 1.485(4) . ?
N1 C2 1.403(3) . ?
N1 Zn2 2.013(2) 1_455 ?
Zn2 O7 1.9177(17) . ?
Zn2 O5 1.9681(16) 3_667 ?
Zn2 N1 2.013(2) 1_655 ?
Zn2 O2 2.0187(17) . ?
Zn2 C39 2.584(2) 3_667 ?
O2 C26 1.256(3) . ?
N2 C7 1.387(3) . ?
N2 C9 1.460(3) . ?
C2 C3 1.379(4) . ?
C2 C7 1.390(3) . ?
N3 C12 1.329(3) . ?
N3 C13 1.393(3) . ?
O3 C40 1.230(3) . ?
C3 C4 1.369(4) . ?
C3 H3 0.9300 . ?
N4 C12 1.352(3) . ?
N4 C18 1.378(3) . ?
N4 C11 1.467(3) . ?
O4 C40 1.269(3) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
O5 C39 1.273(3) . ?
O5 Zn2 1.9682(16) 3_667 ?
C6 C7 1.390(4) . ?
C6 H6 0.9300 . ?
O6 C39 1.238(3) . ?
O7 H7A 0.839(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.518(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.517(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C19 1.477(4) . ?
C13 C14 1.390(4) . ?
C13 C18 1.396(3) . ?
C14 C15 1.368(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.365(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.365(4) . ?
C20 C21 1.373(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 C22 1.485(5) 3_656 ?
C23 C24 1.370(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.482(3) . ?
C27 C28 1.375(4) . ?
C27 C32 1.383(4) . ?
C27 C40 1.507(4) . ?
C28 C29 1.384(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(4) . ?
C30 C33 1.488(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.387(3) . ?
C33 C38 1.391(4) . ?
C34 C35 1.383(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(3) . ?
C36 C39 1.497(3) . ?
C37 C38 1.383(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 Zn2 2.584(2) 3_667 ?

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
O4 Zn1 O7 104.69(8) . . ?
O4 Zn1 O1 111.58(9) . . ?
O7 Zn1 O1 101.30(7) . . ?
O4 Zn1 N3 107.15(9) . . ?
O7 Zn1 N3 119.67(8) . . ?
O1 Zn1 N3 112.20(8) . . ?
C26 O1 Zn1 121.30(16) . . ?
N1 C1 N2 112.0(2) . . ?
N1 C1 C8 124.9(3) . . ?
N2 C1 C8 123.1(3) . . ?
C1 N1 C2 106.2(2) . . ?
C1 N1 Zn2 129.13(19) . 1_455 ?
C2 N1 Zn2 124.60(17) . 1_455 ?
O7 Zn2 O5 124.88(7) . 3_667 ?
O7 Zn2 N1 119.12(8) . 1_655 ?
O5 Zn2 N1 109.18(8) 3_667 1_655 ?
O7 Zn2 O2 98.59(7) . . ?
O5 Zn2 O2 98.69(7) 3_667 . ?
N1 Zn2 O2 98.86(8) 1_655 . ?
O7 Zn2 C39 109.34(7) . 3_667 ?
O5 Zn2 C39 28.61(7) 3_667 3_667 ?
N1 Zn2 C39 105.01(8) 1_655 3_667 ?
O2 Zn2 C39 126.89(8) . 3_667 ?
C26 O2 Zn2 133.15(16) . . ?
C1 N2 C7 107.3(2) . . ?
C1 N2 C9 127.1(3) . . ?
C7 N2 C9 125.4(2) . . ?
C3 C2 C7 120.6(3) . . ?
C3 C2 N1 130.7(2) . . ?
C7 C2 N1 108.6(2) . . ?
C12 N3 C13 106.3(2) . . ?
C12 N3 Zn1 128.92(17) . . ?
C13 N3 Zn1 122.33(17) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C12 N4 C18 108.3(2) . . ?
C12 N4 C11 126.9(2) . . ?
C18 N4 C11 124.7(2) . . ?
C40 O4 Zn1 128.25(19) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C39 O5 Zn2 103.65(15) . 3_667 ?
C5 C6 C7 115.8(3) . . ?
C5 C6 H6 122.1 . . ?
C7 C6 H6 122.1 . . ?
Zn2 O7 Zn1 109.53(8) . . ?
Zn2 O7 H7A 114(2) . . ?
Zn1 O7 H7A 121(2) . . ?
N2 C7 C6 131.8(3) . . ?
N2 C7 C2 105.9(2) . . ?
C6 C7 C2 122.2(3) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.5(2) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 114.1(3) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N4 C11 C10 112.7(2) . . ?
N4 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N4 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 N4 111.1(2) . . ?
N3 C12 C19 124.8(2) . . ?
N4 C12 C19 124.0(2) . . ?
C14 C13 N3 130.4(2) . . ?
C14 C13 C18 121.0(3) . . ?
N3 C13 C18 108.7(2) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 116.8(3) . . ?
C16 C17 H17 121.6 . . ?
C18 C17 H17 121.6 . . ?
N4 C18 C17 133.1(3) . . ?
N4 C18 C13 105.6(2) . . ?
C17 C18 C13 121.3(3) . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 120.8(3) . . ?
C25 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 122.3(3) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C21 C22 C23 116.6(2) . . ?
C21 C22 C22 122.4(3) . 3_656 ?
C23 C22 C22 121.0(3) . 3_656 ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 117.9(2) . . ?
C20 C25 C26 120.9(2) . . ?
C24 C25 C26 121.2(2) . . ?
O2 C26 O1 125.2(2) . . ?
O2 C26 C25 117.3(2) . . ?
O1 C26 C25 117.5(2) . . ?
C28 C27 C32 118.5(2) . . ?
C28 C27 C40 119.5(3) . . ?
C32 C27 C40 122.0(3) . . ?
C27 C28 C29 121.3(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 118.5(2) . . ?
C29 C30 C33 119.7(2) . . ?
C31 C30 C33 121.8(2) . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C27 C32 C31 120.6(3) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 117.8(2) . . ?
C34 C33 C30 121.6(2) . . ?
C38 C33 C30 120.6(2) . . ?
C35 C34 C33 121.2(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 118.6(2) . . ?
C35 C36 C39 121.3(2) . . ?
C37 C36 C39 120.1(2) . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C33 121.2(2) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
O6 C39 O5 122.2(2) . . ?
O6 C39 C36 120.9(2) . . ?
O5 C39 C36 116.9(2) . . ?
O6 C39 Zn2 74.51(13) . 3_667 ?
O5 C39 Zn2 47.74(11) . 3_667 ?
C36 C39 Zn2 164.23(18) . 3_667 ?
O3 C40 O4 125.7(3) . . ?
O3 C40 C27 120.6(3) . . ?
O4 C40 C27 113.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.059
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 -0.082 0.844 0.450 43 9 ' '
2 0.000 0.500 0.500 67 5 ' '
3 0.082 0.157 0.550 43 9 ' '
4 0.089 0.266 0.896 12 0 ' '
5 0.418 0.657 0.950 43 9 ' '
6 0.500 1.000 1.000 67 5 ' '
7 0.410 0.765 0.604 12 0 ' '
8 0.582 0.343 1.050 43 9 ' '
9 0.589 0.234 0.396 12 0 ' '
10 0.910 0.734 0.104 12 0 ' '
_platon_squeeze_details          
;
SQUEEZE was used to remove the contributions of one water solvent molecule
from the formula  unit.
[A.L.Spek, Acta Cryst. 2009, D65, 148-155].

;

_alert_response                  
;
Alert C CHEMW03, DENSD01, PLat 041, 068, Calculated and Reported Values
for formula, denisty, molecular mass and F000 value.
Response
one water molecule was present as the solvent molecule which was
removed using SQUEEZE. Thus two hydrogen atoms and one oxygen atom
of water molecule were added to the chemical formula to adjust
the density, molecular mass and F000 value.
Results in the chemical_formula_moiety
C40 H33 N4 O7 Zn2,  (H2 O).

;
####################################################################### 
# 
# 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 1027222'
_audit_update_record             
;
2015-01-19 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20 Br4 N4 O4 Zn, H2 O'
_chemical_formula_sum            'C27 H22 Br4 N4 O5 Zn'
_chemical_formula_weight         867.48

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/n'
_symmetry_space_group_name_Hall  '-P 2yac'

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

_cell_length_a                   11.7886(5)
_cell_length_b                   9.8051(4)
_cell_length_c                   12.5957(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.596(5)
_cell_angle_gamma                90.00
_cell_volume                     1453.05(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1326
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      18.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    6.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2231
_exptl_absorpt_correction_T_max  0.3316
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14532
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2553
_reflns_number_gt                2174
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 1998)'
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 1999)'
_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)+(0.0338P)²+2.1884P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2553
_refine_ls_number_parameters     188
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.058
_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 0.2500 0.16812(6) 0.2500 0.01392(17) Uani 1 2 d S . .
Br1 Br -0.10137(4) 0.27529(4) 0.32660(4) 0.02734(15) Uani 1 1 d . . .
C1 C 0.4553(3) -0.0209(4) 0.2635(3) 0.0170(9) Uani 1 1 d . . .
O1 O 0.1470(2) 0.1666(3) 0.4811(2) 0.0237(7) Uani 1 1 d . . .
N1 N 0.3954(3) 0.0804(3) 0.3025(3) 0.0152(7) Uani 1 1 d . . .
O1W O 0.2500 0.5705(5) 0.2500 0.086(2) Uani 1 2 d SD . .
H1WA H 0.2633 0.5331 0.1912 0.128 Uiso 0.50 1 d PRD . .
H1WB H 0.2337 0.4946 0.2778 0.128 Uiso 0.50 1 d PRD . .
Br2 Br -0.26372(3) 0.52784(4) 0.40338(3) 0.02109(14) Uani 1 1 d . . .
O2 O 0.1925(2) 0.3060(3) 0.3478(2) 0.0185(6) Uani 1 1 d . . .
N2 N 0.5590(3) -0.0331(3) 0.3162(3) 0.0158(7) Uani 1 1 d . . .
C2 C 0.4153(3) -0.1092(4) 0.1738(3) 0.0207(9) Uani 1 1 d . . .
H2A H 0.4062 -0.2007 0.1988 0.031 Uiso 1 1 calc R . .
H2B H 0.4700 -0.1082 0.1204 0.031 Uiso 1 1 calc R . .
H2C H 0.3437 -0.0760 0.1438 0.031 Uiso 1 1 calc R . .
C3 C 0.5681(3) 0.0673(4) 0.3945(3) 0.0159(9) Uani 1 1 d . . .
C4 C 0.6536(3) 0.0999(4) 0.4717(3) 0.0184(9) Uani 1 1 d . . .
H4 H 0.7201 0.0488 0.4801 0.022 Uiso 1 1 calc R . .
C5 C 0.6354(4) 0.2113(4) 0.5351(3) 0.0207(9) Uani 1 1 d . . .
H5 H 0.6911 0.2368 0.5868 0.025 Uiso 1 1 calc R . .
C6 C 0.5341(4) 0.2874(4) 0.5231(3) 0.0216(10) Uani 1 1 d . . .
H6 H 0.5247 0.3629 0.5664 0.026 Uiso 1 1 calc R . .
C7 C 0.4487(3) 0.2524(4) 0.4488(3) 0.0200(9) Uani 1 1 d . . .
H7 H 0.3817 0.3026 0.4416 0.024 Uiso 1 1 calc R . .
C8 C 0.4657(3) 0.1392(4) 0.3844(3) 0.0161(9) Uani 1 1 d . . .
C9 C 0.6525(3) -0.1242(4) 0.2910(4) 0.0198(9) Uani 1 1 d . . .
H9A H 0.6257 -0.1896 0.2372 0.024 Uiso 1 1 calc R . .
H9B H 0.6790 -0.1743 0.3541 0.024 Uiso 1 1 calc R . .
C10 C 0.7500 -0.0404(6) 0.2500 0.0261(15) Uani 1 2 d S . .
H10A H 0.7197 0.0181 0.1929 0.031 Uiso 0.50 1 calc PR . .
H10B H 0.7803 0.0181 0.3071 0.031 Uiso 0.50 1 calc PR . .
C11 C 0.0681(3) 0.3904(4) 0.4690(3) 0.0168(9) Uani 1 1 d . . .
C12 C -0.0439(3) 0.4048(4) 0.4279(3) 0.0200(9) Uani 1 1 d . . .
C13 C -0.1114(3) 0.5116(4) 0.4582(3) 0.0164(9) Uani 1 1 d . . .
C14 C 0.1418(3) 0.2744(4) 0.4319(3) 0.0168(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 O2 1.978(3) . ?
Zn1 O2 1.978(3) 2 ?
Zn1 N1 1.993(3) 2 ?
Zn1 N1 1.993(3) . ?
Br1 C12 1.895(4) . ?
C1 N1 1.332(5) . ?
C1 N2 1.360(5) . ?
C1 C2 1.477(6) . ?
O1 C14 1.225(5) . ?
N1 C8 1.405(5) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8499 . ?
Br2 C13 1.890(4) . ?
O2 C14 1.285(5) . ?
N2 C3 1.393(5) . ?
N2 C9 1.469(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.393(6) . ?
C3 C8 1.396(5) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(6) . ?
C7 H7 0.9300 . ?
C9 C10 1.529(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C9 1.529(5) 2_655 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.395(6) . ?
C11 C13 1.402(6) 3_566 ?
C11 C14 1.523(5) . ?
C12 C13 1.382(5) . ?
C13 C11 1.402(6) 3_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
O2 Zn1 O2 93.74(16) . 2 ?
O2 Zn1 N1 100.40(12) . 2 ?
O2 Zn1 N1 114.16(12) 2 2 ?
O2 Zn1 N1 114.16(12) . . ?
O2 Zn1 N1 100.40(12) 2 . ?
N1 Zn1 N1 128.89(18) 2 . ?
N1 C1 N2 111.5(4) . . ?
N1 C1 C2 124.7(4) . . ?
N2 C1 C2 123.9(3) . . ?
C1 N1 C8 105.9(3) . . ?
C1 N1 Zn1 131.6(3) . . ?
C8 N1 Zn1 121.5(2) . . ?
H1WA O1W H1WB 92.3 . . ?
C14 O2 Zn1 122.9(2) . . ?
C1 N2 C3 108.1(3) . . ?
C1 N2 C9 127.6(3) . . ?
C3 N2 C9 124.0(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 132.5(4) . . ?
N2 C3 C8 105.3(3) . . ?
C4 C3 C8 122.1(4) . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 121.4(4) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.9(4) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C7 C8 C3 120.2(4) . . ?
C7 C8 N1 130.7(4) . . ?
C3 C8 N1 109.1(3) . . ?
N2 C9 C10 109.6(3) . . ?
N2 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N2 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 C9 115.0(5) 2_655 . ?
C9 C10 H10A 108.5 2_655 . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 2_655 . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C13 118.0(4) . 3_566 ?
C12 C11 C14 120.4(4) . . ?
C13 C11 C14 121.5(4) 3_566 . ?
C13 C12 C11 121.5(4) . . ?
C13 C12 Br1 120.4(3) . . ?
C11 C12 Br1 118.2(3) . . ?
C12 C13 C11 120.5(4) . 3_566 ?
C12 C13 Br2 120.9(3) . . ?
C11 C13 Br2 118.6(3) 3_566 . ?
O1 C14 O2 127.9(4) . . ?
O1 C14 C11 120.0(4) . . ?
O2 C14 C11 112.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.112
