# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_ic14949
_database_code_depnum_ccdc_archive 'CCDC 1029622'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H58 N11 O15.50 Zn2'
_chemical_formula_weight         1323.92

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0677(3)
_cell_length_b                   15.6039(5)
_cell_length_c                   20.1092(5)
_cell_angle_alpha                78.1845(10)
_cell_angle_beta                 83.2542(11)
_cell_angle_gamma                73.8005(13)
_cell_volume                     2963.24(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29444
_cell_measurement_theta_min      1.04
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            light-brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1370
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29444
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.04
_diffrn_reflns_theta_max         27.50
_reflns_number_total             13415
_reflns_number_gt                10720
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0792P)²+10.0791P] 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         13415
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1773
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.008
_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 -0.10093(4) 0.17502(3) 1.32824(2) 0.02115(12) Uani 1 1 d . . .
Zn2 Zn 0.11820(4) 0.35189(3) 1.33788(2) 0.02059(12) Uani 1 1 d . . .
O1 O 0.0955(3) 0.0770(3) 0.98641(17) 0.0427(8) Uani 1 1 d . . .
O2 O -0.2911(3) 0.2176(2) 0.68040(16) 0.0340(7) Uani 1 1 d . . .
O3 O -0.0876(3) 0.4151(2) 0.99495(16) 0.0406(8) Uani 1 1 d . . .
O4 O 0.2576(3) 0.2448(2) 0.69104(15) 0.0363(7) Uani 1 1 d . . .
O5 O -0.1715(3) 0.3107(2) 1.31485(17) 0.0333(7) Uani 1 1 d . . .
O6 O -0.0857(3) 0.4190(2) 1.33653(15) 0.0272(6) Uani 1 1 d . . .
O7 O -0.6842(3) 0.3663(2) 1.32756(15) 0.0298(6) Uani 1 1 d . . .
O8 O -0.8189(3) 0.5046(2) 1.32676(16) 0.0353(7) Uani 1 1 d . . .
O9 O 0.1022(3) 0.1117(2) 1.32153(15) 0.0271(6) Uani 1 1 d . . .
O10 O 0.1906(3) 0.21441(19) 1.35071(15) 0.0281(6) Uani 1 1 d . . .
O11 O 0.7048(3) 0.1581(2) 1.33323(15) 0.0304(6) Uani 1 1 d . . .
O12 O 0.8386(3) 0.0211(2) 1.32455(16) 0.0336(7) Uani 1 1 d . . .
N1 N -0.0903(4) 0.1821(2) 1.21819(18) 0.0276(7) Uani 1 1 d . . .
N2 N -0.1080(4) 0.1784(3) 1.01108(18) 0.0324(8) Uani 1 1 d . . .
H2 H -0.1827 0.2158 0.9927 0.039 Uiso 1 1 calc R . .
N3 N -0.0837(4) 0.1278(2) 0.64843(17) 0.0272(7) Uani 1 1 d . . .
H3 H -0.0068 0.0900 0.6642 0.033 Uiso 1 1 calc R . .
N4 N -0.1012(3) 0.1577(2) 0.43670(17) 0.0256(7) Uani 1 1 d . . .
N5 N 0.1218(4) 0.3602(3) 1.22891(17) 0.0280(7) Uani 1 1 d . . .
N6 N 0.1250(4) 0.3281(3) 1.02588(18) 0.0364(9) Uani 1 1 d . . .
H6 H 0.2013 0.2912 1.0115 0.044 Uiso 1 1 calc R . .
N7 N 0.0561(4) 0.3461(2) 0.65630(17) 0.0264(7) Uani 1 1 d . . .
H7 H -0.0221 0.3817 0.6702 0.032 Uiso 1 1 calc R . .
N8 N 0.1000(3) 0.3466(2) 0.44568(17) 0.0241(7) Uani 1 1 d . . .
C1 C -0.1878(5) 0.2407(3) 1.1796(2) 0.0344(10) Uani 1 1 d . . .
H1 H -0.2560 0.2845 1.2005 0.041 Uiso 1 1 calc R . .
C2 C -0.1955(5) 0.2413(3) 1.1118(2) 0.0380(11) Uani 1 1 d . . .
H2A H -0.2677 0.2842 1.0870 0.046 Uiso 1 1 calc R . .
C3 C -0.0955(4) 0.1780(3) 1.0797(2) 0.0293(9) Uani 1 1 d . . .
C4 C 0.0068(5) 0.1168(3) 1.1187(2) 0.0336(10) Uani 1 1 d . . .
H4 H 0.0768 0.0724 1.0993 0.040 Uiso 1 1 calc R . .
C5 C 0.0041(5) 0.1221(3) 1.1870(2) 0.0327(9) Uani 1 1 d . . .
H5 H 0.0746 0.0800 1.2134 0.039 Uiso 1 1 calc R . .
C6 C -0.0163(5) 0.1267(3) 0.9693(2) 0.0332(10) Uani 1 1 d . . .
C7 C -0.0625(5) 0.1359(3) 0.8995(2) 0.0307(9) Uani 1 1 d . . .
C8 C 0.0392(5) 0.1110(3) 0.8489(2) 0.0335(10) Uani 1 1 d . . .
H8 H 0.1334 0.0885 0.8598 0.040 Uiso 1 1 calc R . .
C9 C 0.0052(5) 0.1184(3) 0.7828(2) 0.0322(9) Uani 1 1 d . . .
H9 H 0.0761 0.1005 0.7490 0.039 Uiso 1 1 calc R . .
C10 C -0.1321(4) 0.1520(3) 0.7655(2) 0.0271(8) Uani 1 1 d . . .
C11 C -0.2342(5) 0.1750(4) 0.8164(2) 0.0380(11) Uani 1 1 d . . .
H11 H -0.3284 0.1967 0.8055 0.046 Uiso 1 1 calc R . .
C12 C -0.2011(5) 0.1670(4) 0.8830(2) 0.0420(12) Uani 1 1 d . . .
H12 H -0.2724 0.1826 0.9172 0.050 Uiso 1 1 calc R . .
C13 C -0.1775(4) 0.1690(3) 0.6945(2) 0.0264(8) Uani 1 1 d . . .
C14 C 0.0091(5) 0.1068(3) 0.4708(2) 0.0362(10) Uani 1 1 d . . .
H14 H 0.0875 0.0757 0.4459 0.043 Uiso 1 1 calc R . .
C15 C 0.0145(5) 0.0972(3) 0.5402(2) 0.0376(11) Uani 1 1 d . . .
H15 H 0.0959 0.0610 0.5617 0.045 Uiso 1 1 calc R . .
C16 C -0.0979(4) 0.1399(3) 0.5785(2) 0.0262(8) Uani 1 1 d . . .
C17 C -0.2153(5) 0.1914(4) 0.5436(2) 0.0390(11) Uani 1 1 d . . .
H17 H -0.2963 0.2218 0.5673 0.047 Uiso 1 1 calc R . .
C18 C -0.2104(4) 0.1970(4) 0.4742(2) 0.0371(11) Uani 1 1 d . . .
H18 H -0.2911 0.2314 0.4513 0.045 Uiso 1 1 calc R . .
C19 C 0.0183(5) 0.4089(3) 1.1895(2) 0.0301(9) Uani 1 1 d . . .
H19 H -0.0561 0.4503 1.2092 0.036 Uiso 1 1 calc R . .
C20 C 0.0116(5) 0.4032(3) 1.1223(2) 0.0333(10) Uani 1 1 d . . .
H20 H -0.0646 0.4397 1.0970 0.040 Uiso 1 1 calc R . .
C21 C 0.1189(5) 0.3430(3) 1.0931(2) 0.0307(9) Uani 1 1 d . . .
C22 C 0.2307(5) 0.2931(3) 1.1321(2) 0.0363(10) Uani 1 1 d . . .
H22 H 0.3075 0.2525 1.1131 0.044 Uiso 1 1 calc R . .
C23 C 0.2274(4) 0.3038(3) 1.1992(2) 0.0341(10) Uani 1 1 d . . .
H23 H 0.3035 0.2695 1.2254 0.041 Uiso 1 1 calc R . .
C24 C 0.0234(5) 0.3656(3) 0.9806(2) 0.0307(9) Uani 1 1 d . . .
C25 C 0.0595(5) 0.3439(3) 0.9103(2) 0.0296(9) Uani 1 1 d . . .
C26 C 0.1906(5) 0.2973(4) 0.8870(2) 0.0404(11) Uani 1 1 d . . .
H26 H 0.2635 0.2746 0.9172 0.048 Uiso 1 1 calc R . .
C27 C 0.2145(5) 0.2842(4) 0.8204(2) 0.0373(11) Uani 1 1 d . . .
H27 H 0.3044 0.2529 0.8050 0.045 Uiso 1 1 calc R . .
C28 C 0.1096(4) 0.3158(3) 0.7754(2) 0.0274(8) Uani 1 1 d . . .
C29 C -0.0225(5) 0.3605(3) 0.7988(2) 0.0356(10) Uani 1 1 d . . .
H29 H -0.0957 0.3816 0.7688 0.043 Uiso 1 1 calc R . .
C30 C -0.0470(5) 0.3741(4) 0.8652(2) 0.0385(11) Uani 1 1 d . . .
H30 H -0.1375 0.4043 0.8807 0.046 Uiso 1 1 calc R . .
C31 C 0.1483(4) 0.2983(3) 0.7044(2) 0.0266(8) Uani 1 1 d . . .
C32 C -0.0242(10) 0.3625(9) 0.4810(5) 0.037(2) Uani 0.50 1 d P A 1
H32 H -0.1048 0.3745 0.4567 0.044 Uiso 0.50 1 calc PR A 1
C33 C -0.0420(10) 0.3626(8) 0.5504(4) 0.034(2) Uani 0.50 1 d P A 1
H33 H -0.1320 0.3758 0.5726 0.041 Uiso 0.50 1 calc PR A 1
C32' C 0.0078(10) 0.4101(7) 0.4738(4) 0.0287(18) Uani 0.50 1 d P A 2
H32' H -0.0516 0.4576 0.4449 0.034 Uiso 0.50 1 calc PR A 2
C33' C -0.0066(10) 0.4109(7) 0.5422(5) 0.0308(19) Uani 0.50 1 d P A 2
H33' H -0.0741 0.4586 0.5594 0.037 Uiso 0.50 1 calc PR A 2
C34 C 0.0769(4) 0.3425(3) 0.5868(2) 0.0252(8) Uani 1 1 d . . .
C35 C 0.2034(9) 0.3302(7) 0.5509(4) 0.0321(19) Uani 0.50 1 d P A 1
H35 H 0.2856 0.3200 0.5735 0.039 Uiso 0.50 1 calc PR A 1
C36 C 0.2099(9) 0.3327(7) 0.4812(4) 0.0315(19) Uani 0.50 1 d P A 1
H36 H 0.2985 0.3239 0.4574 0.038 Uiso 0.50 1 calc PR A 1
C35' C 0.1762(9) 0.2739(6) 0.5576(4) 0.0290(18) Uani 0.50 1 d P A 2
H35' H 0.2359 0.2254 0.5855 0.035 Uiso 0.50 1 calc PR A 2
C36' C 0.1849(9) 0.2787(7) 0.4875(4) 0.0296(18) Uani 0.50 1 d P A 2
H36' H 0.2524 0.2332 0.4680 0.035 Uiso 0.50 1 calc PR A 2
C37 C 0.3448(4) 0.0788(3) 1.3244(2) 0.0239(8) Uani 1 1 d . . .
C38 C 0.4622(4) 0.1072(3) 1.32776(19) 0.0221(7) Uani 1 1 d . . .
H38 H 0.4536 0.1675 1.3336 0.026 Uiso 1 1 calc R . .
C39 C 0.5935(4) 0.0467(3) 1.3225(2) 0.0249(8) Uani 1 1 d . . .
C40 C 0.6054(4) -0.0417(3) 1.3148(2) 0.0315(9) Uani 1 1 d . . .
H40 H 0.6946 -0.0828 1.3120 0.038 Uiso 1 1 calc R . .
C41 C 0.4882(5) -0.0704(3) 1.3111(3) 0.0378(11) Uani 1 1 d . . .
H41 H 0.4968 -0.1309 1.3057 0.045 Uiso 1 1 calc R . .
C42 C 0.3578(4) -0.0098(3) 1.3155(3) 0.0334(10) Uani 1 1 d . . .
H42 H 0.2772 -0.0287 1.3124 0.040 Uiso 1 1 calc R . .
C43 C 0.2016(4) 0.1411(3) 1.33206(19) 0.0215(7) Uani 1 1 d . . .
C44 C 0.7223(4) 0.0760(3) 1.3270(2) 0.0259(8) Uani 1 1 d . . .
C45 C -0.3253(4) 0.4538(3) 1.3215(2) 0.0239(8) Uani 1 1 d . . .
C46 C -0.4425(4) 0.4219(3) 1.32213(19) 0.0227(8) Uani 1 1 d . . .
H46 H -0.4333 0.3591 1.3240 0.027 Uiso 1 1 calc R . .
C47 C -0.5733(4) 0.4837(3) 1.3200(2) 0.0270(8) Uani 1 1 d . . .
C48 C -0.5857(5) 0.5758(3) 1.3163(3) 0.0404(11) Uani 1 1 d . . .
H48 H -0.6748 0.6175 1.3145 0.048 Uiso 1 1 calc R . .
C49 C -0.4695(5) 0.6071(3) 1.3153(3) 0.0474(14) Uani 1 1 d . . .
H49 H -0.4782 0.6700 1.3121 0.057 Uiso 1 1 calc R . .
C50 C -0.3399(4) 0.5452(3) 1.3190(3) 0.0370(11) Uani 1 1 d . . .
H50 H -0.2600 0.5660 1.3198 0.044 Uiso 1 1 calc R . .
C51 C -0.1836(4) 0.3889(3) 1.32514(19) 0.0217(7) Uani 1 1 d . . .
C52 C -0.7012(4) 0.4501(3) 1.3249(2) 0.0262(8) Uani 1 1 d . . .
O13 O 0.6302(5) 0.3244(3) 0.9744(2) 0.0610(11) Uiso 1 1 d . . .
N9 N 0.5239(9) 0.4513(6) 0.9070(4) 0.099(2) Uiso 1 1 d . . .
C53 C 0.6151(13) 0.3997(9) 0.9520(6) 0.131(4) Uiso 1 1 d . . .
H53A H 0.6739 0.4291 0.9671 0.157 Uiso 1 1 calc R . .
C54 C 0.5653(17) 0.5431(10) 0.8820(8) 0.180(6) Uiso 1 1 d . . .
H54A H 0.6451 0.5423 0.9059 0.269 Uiso 1 1 calc R . .
H54B H 0.4870 0.5937 0.8915 0.269 Uiso 1 1 calc R . .
H54C H 0.5896 0.5506 0.8329 0.269 Uiso 1 1 calc R . .
C55 C 0.4128(19) 0.4511(12) 0.8748(9) 0.208(8) Uiso 1 1 d . . .
H55A H 0.3884 0.3935 0.8909 0.313 Uiso 1 1 calc R . .
H55B H 0.4358 0.4585 0.8256 0.313 Uiso 1 1 calc R . .
H55C H 0.3341 0.5013 0.8846 0.313 Uiso 1 1 calc R . .
O14 O 0.4956(10) 0.6270(6) 0.5015(5) 0.061(2) Uiso 0.50 1 d P B -1
N10 N 0.5010(12) 0.4765(6) 0.5073(5) 0.047(2) Uiso 0.50 1 d P B -1
C56 C 0.4397(14) 0.5680(9) 0.5031(6) 0.055(3) Uiso 0.50 1 d P B -1
H56 H 0.3418 0.5865 0.5011 0.065 Uiso 0.50 1 calc PR B -1
C57 C 0.4157(18) 0.4140(11) 0.5096(8) 0.079(4) Uiso 0.50 1 d P B -1
H57A H 0.3180 0.4480 0.5077 0.119 Uiso 0.50 1 calc PR B -1
H57B H 0.4285 0.3694 0.5520 0.119 Uiso 0.50 1 calc PR B -1
H57C H 0.4434 0.3826 0.4707 0.119 Uiso 0.50 1 calc PR B -1
C58 C 0.6497(14) 0.4421(9) 0.5098(7) 0.061(3) Uiso 0.50 1 d P B -1
H58A H 0.6911 0.4926 0.5075 0.092 Uiso 0.50 1 calc PR B -1
H58B H 0.6872 0.4112 0.4712 0.092 Uiso 0.50 1 calc PR B -1
H58C H 0.6717 0.3992 0.5525 0.092 Uiso 0.50 1 calc PR B -1
C59 C 0.6054(8) 0.0259(5) 0.5033(4) 0.0705(16) Uiso 1 1 d . . .
O15 O 0.6723(10) -0.0679(7) 0.4967(5) 0.065(2) Uiso 0.50 1 d P . 1
N11 N 0.4700(13) 0.0345(8) 0.5023(6) 0.0705(16) Uiso 0.50 1 d P . 1
C60 C 0.3841(18) 0.1196(12) 0.5061(9) 0.082(4) Uiso 0.50 1 d P . 1
C61 C 0.3908(10) 0.0987(6) 0.0428(5) 0.092(3) Uiso 1 1 d . . .
C62 C 0.6144(10) 0.0859(7) 0.0970(5) 0.097(3) Uiso 1 1 d . . .
O16 O 0.3773(7) 0.1782(5) 0.0128(3) 0.0395(15) Uiso 0.50 1 d P C 1
N12 N 0.4945(11) 0.0569(7) 0.0777(5) 0.0497(17) Uiso 0.50 1 d P C 1
C63 C 0.5081(13) -0.0394(9) 0.1186(7) 0.056(3) Uiso 0.50 1 d P C 1
N12' N 0.5245(11) 0.0214(7) 0.1021(5) 0.0497(17) Uiso 0.50 1 d P C 2
C63' C 0.5791(18) -0.0557(12) 0.0796(9) 0.082(4) Uiso 0.50 1 d P C 2
O16' O 0.4965(14) -0.1005(9) 0.0678(7) 0.104(4) Uiso 0.50 1 d P C 2
O17 O 0.4128(10) 0.2313(7) 0.0031(5) 0.065(2) Uiso 0.50 1 d P D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 2.008(3) . ?
Zn1 O9 2.010(3) . ?
Zn1 O11 2.033(3) 1_455 ?
Zn1 N4 2.142(3) 1_556 ?
Zn1 N1 2.185(3) . ?
Zn2 O6 2.028(3) . ?
Zn2 O10 2.036(3) . ?
Zn2 O7 2.045(3) 1_655 ?
Zn2 N8 2.140(3) 1_556 ?
Zn2 N5 2.165(3) . ?
O1 C6 1.217(6) . ?
O2 C13 1.211(5) . ?
O3 C24 1.209(5) . ?
O4 C31 1.221(5) . ?
O5 C51 1.250(5) . ?
O6 C51 1.265(5) . ?
O7 C52 1.262(5) . ?
O7 Zn2 2.045(3) 1_455 ?
O8 C52 1.253(5) . ?
O9 C43 1.266(5) . ?
O10 C43 1.248(5) . ?
O11 C44 1.273(5) . ?
O11 Zn1 2.034(3) 1_655 ?
O12 C44 1.245(5) . ?
N1 C5 1.333(5) . ?
N1 C1 1.338(6) . ?
N2 C6 1.374(6) . ?
N2 C3 1.399(5) . ?
N3 C13 1.366(5) . ?
N3 C16 1.399(5) . ?
N4 C18 1.331(5) . ?
N4 C14 1.341(5) . ?
N4 Zn1 2.142(3) 1_554 ?
N5 C19 1.341(5) . ?
N5 C23 1.344(5) . ?
N6 C24 1.372(6) . ?
N6 C21 1.409(5) . ?
N7 C31 1.372(5) . ?
N7 C34 1.399(5) . ?
N8 C32' 1.326(9) . ?
N8 C36 1.330(9) . ?
N8 C32 1.350(10) . ?
N8 C36' 1.362(9) . ?
N8 Zn2 2.140(3) 1_554 ?
C1 C2 1.372(6) . ?
C2 C3 1.400(6) . ?
C3 C4 1.387(6) . ?
C4 C5 1.389(6) . ?
C6 C7 1.498(6) . ?
C7 C8 1.389(6) . ?
C7 C12 1.398(6) . ?
C8 C9 1.386(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.390(6) . ?
C10 C13 1.498(6) . ?
C11 C12 1.391(6) . ?
C14 C15 1.378(6) . ?
C15 C16 1.380(6) . ?
C16 C17 1.404(6) . ?
C17 C18 1.376(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.381(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.387(6) . ?
C24 C25 1.501(6) . ?
C25 C26 1.395(6) . ?
C25 C30 1.402(6) . ?
C26 C27 1.380(6) . ?
C27 C28 1.388(6) . ?
C28 C29 1.395(6) . ?
C28 C31 1.496(6) . ?
C29 C30 1.378(6) . ?
C32 C33 1.385(12) . ?
C33 C34 1.404(10) . ?
C32' C33' 1.369(12) . ?
C33' C34 1.392(10) . ?
C34 C35 1.372(10) . ?
C34 C35' 1.418(9) . ?
C35 C36 1.387(12) . ?
C35' C36' 1.391(12) . ?
C37 C38 1.386(5) . ?
C37 C42 1.398(6) . ?
C37 C43 1.508(5) . ?
C38 C39 1.400(5) . ?
C39 C40 1.389(6) . ?
C39 C44 1.509(5) . ?
C40 C41 1.389(6) . ?
C41 C42 1.393(6) . ?
C45 C50 1.383(6) . ?
C45 C46 1.402(5) . ?
C45 C51 1.501(5) . ?
C46 C47 1.398(5) . ?
C47 C48 1.395(6) . ?
C47 C52 1.507(5) . ?
C48 C49 1.384(7) . ?
C49 C50 1.390(6) . ?
O13 C53 1.143(13) . ?
N9 C53 1.340(14) . ?
N9 C55 1.357(18) . ?
N9 C54 1.571(16) . ?
O14 C56 1.198(15) . ?
N10 C56 1.378(18) . ?
N10 C58 1.446(17) . ?
N10 C57 1.460(18) . ?
C59 N11 1.334(14) . ?
C59 N11 1.393(14) 2_656 ?
C59 O15 1.457(12) . ?
O15 C60 1.121(18) 2_656 ?
O15 N11 1.381(15) 2_656 ?
N11 N11 1.09(2) 2_656 ?
N11 C60 1.379(19) . ?
N11 O15 1.381(15) 2_656 ?
N11 C59 1.393(14) 2_656 ?
C60 O15 1.121(18) 2_656 ?
C61 O16 1.241(11) . ?
C61 N12 1.271(13) . ?
C61 N12' 1.889(14) . ?
C62 N12' 1.513(14) . ?
C62 N12 1.516(14) . ?
N12 C63 1.537(16) . ?
N12' C63' 1.32(2) . ?
C63' O16' 1.29(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Zn1 O9 122.42(13) . . ?
O5 Zn1 O11 92.64(13) . 1_455 ?
O9 Zn1 O11 144.34(12) . 1_455 ?
O5 Zn1 N4 94.38(13) . 1_556 ?
O9 Zn1 N4 91.27(12) . 1_556 ?
O11 Zn1 N4 92.39(12) 1_455 1_556 ?
O5 Zn1 N1 89.85(13) . . ?
O9 Zn1 N1 85.38(12) . . ?
O11 Zn1 N1 88.68(13) 1_455 . ?
N4 Zn1 N1 175.59(13) 1_556 . ?
O6 Zn2 O10 123.95(12) . . ?
O6 Zn2 O7 144.87(12) . 1_655 ?
O10 Zn2 O7 91.15(12) . 1_655 ?
O6 Zn2 N8 87.80(12) . 1_556 ?
O10 Zn2 N8 91.04(12) . 1_556 ?
O7 Zn2 N8 93.61(12) 1_655 1_556 ?
O6 Zn2 N5 88.50(12) . . ?
O10 Zn2 N5 90.40(13) . . ?
O7 Zn2 N5 89.85(13) 1_655 . ?
N8 Zn2 N5 176.23(13) 1_556 . ?
C51 O5 Zn1 157.0(3) . . ?
C51 O6 Zn2 126.7(3) . . ?
C52 O7 Zn2 103.7(2) . 1_455 ?
C43 O9 Zn1 126.9(3) . . ?
C43 O10 Zn2 150.7(3) . . ?
C44 O11 Zn1 105.2(2) . 1_655 ?
C5 N1 C1 116.2(4) . . ?
C5 N1 Zn1 122.0(3) . . ?
C1 N1 Zn1 121.4(3) . . ?
C6 N2 C3 127.0(4) . . ?
C13 N3 C16 126.3(4) . . ?
C18 N4 C14 116.1(4) . . ?
C18 N4 Zn1 122.0(3) . 1_554 ?
C14 N4 Zn1 121.9(3) . 1_554 ?
C19 N5 C23 116.2(4) . . ?
C19 N5 Zn2 125.2(3) . . ?
C23 N5 Zn2 118.0(3) . . ?
C24 N6 C21 126.3(4) . . ?
C31 N7 C34 124.9(4) . . ?
C32' N8 C36 101.8(6) . . ?
C32' N8 C32 37.8(6) . . ?
C36 N8 C32 115.9(6) . . ?
C32' N8 C36' 117.9(6) . . ?
C36 N8 C36' 40.1(5) . . ?
C32 N8 C36' 104.8(6) . . ?
C32' N8 Zn2 121.1(4) . 1_554 ?
C36 N8 Zn2 122.0(4) . 1_554 ?
C32 N8 Zn2 122.0(4) . 1_554 ?
C36' N8 Zn2 121.0(4) . 1_554 ?
N1 C1 C2 124.0(4) . . ?
C1 C2 C3 119.2(4) . . ?
C4 C3 N2 124.2(4) . . ?
C4 C3 C2 117.7(4) . . ?
N2 C3 C2 118.0(4) . . ?
C3 C4 C5 118.2(4) . . ?
N1 C5 C4 124.7(4) . . ?
O1 C6 N2 123.6(4) . . ?
O1 C6 C7 121.2(4) . . ?
N2 C6 C7 115.2(4) . . ?
C8 C7 C12 118.9(4) . . ?
C8 C7 C6 117.3(4) . . ?
C12 C7 C6 123.8(4) . . ?
C9 C8 C7 120.9(4) . . ?
C8 C9 C10 120.5(4) . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 C13 117.1(4) . . ?
C9 C10 C13 124.3(4) . . ?
C10 C11 C12 121.3(4) . . ?
C11 C12 C7 119.8(4) . . ?
O2 C13 N3 123.5(4) . . ?
O2 C13 C10 120.4(4) . . ?
N3 C13 C10 116.1(4) . . ?
N4 C14 C15 123.4(4) . . ?
C14 C15 C16 120.2(4) . . ?
C15 C16 N3 116.8(4) . . ?
C15 C16 C17 116.9(4) . . ?
N3 C16 C17 126.3(4) . . ?
C18 C17 C16 118.5(4) . . ?
N4 C18 C17 124.9(4) . . ?
N5 C19 C20 125.0(4) . . ?
C21 C20 C19 118.1(4) . . ?
C20 C21 C22 118.5(4) . . ?
C20 C21 N6 124.6(4) . . ?
C22 C21 N6 117.0(4) . . ?
C23 C22 C21 118.9(4) . . ?
N5 C23 C22 123.3(4) . . ?
O3 C24 N6 123.1(4) . . ?
O3 C24 C25 121.1(4) . . ?
N6 C24 C25 115.9(4) . . ?
C26 C25 C30 118.5(4) . . ?
C26 C25 C24 124.7(4) . . ?
C30 C25 C24 116.8(4) . . ?
C27 C26 C25 120.1(4) . . ?
C26 C27 C28 121.2(4) . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 C31 116.4(4) . . ?
C29 C28 C31 124.7(4) . . ?
C30 C29 C28 120.1(4) . . ?
C29 C30 C25 121.0(4) . . ?
O4 C31 N7 122.9(4) . . ?
O4 C31 C28 120.6(4) . . ?
N7 C31 C28 116.5(4) . . ?
N8 C32 C33 124.3(8) . . ?
C32 C33 C34 118.1(8) . . ?
N8 C32' C33' 123.6(8) . . ?
C32' C33' C34 120.5(7) . . ?
C35 C34 C33' 101.7(6) . . ?
C35 C34 N7 124.7(5) . . ?
C33' C34 N7 117.9(5) . . ?
C35 C34 C33 118.0(6) . . ?
C33' C34 C33 37.5(5) . . ?
N7 C34 C33 116.9(5) . . ?
C35 C34 C35' 40.6(5) . . ?
C33' C34 C35' 116.7(6) . . ?
N7 C34 C35' 125.4(5) . . ?
C33 C34 C35' 105.6(6) . . ?
C34 C35 C36 119.3(7) . . ?
N8 C36 C35 124.2(8) . . ?
C36' C35' C34 119.1(7) . . ?
N8 C36' C35' 122.3(7) . . ?
C38 C37 C42 120.0(4) . . ?
C38 C37 C43 121.2(4) . . ?
C42 C37 C43 118.8(3) . . ?
C37 C38 C39 119.7(4) . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 C44 119.6(4) . . ?
C38 C39 C44 120.5(4) . . ?
C41 C40 C39 120.6(4) . . ?
C40 C41 C42 119.3(4) . . ?
C41 C42 C37 120.4(4) . . ?
O10 C43 O9 125.9(4) . . ?
O10 C43 C37 118.0(3) . . ?
O9 C43 C37 116.0(3) . . ?
O12 C44 O11 123.2(4) . . ?
O12 C44 C39 120.2(4) . . ?
O11 C44 C39 116.7(4) . . ?
C50 C45 C46 120.1(4) . . ?
C50 C45 C51 119.7(4) . . ?
C46 C45 C51 120.3(4) . . ?
C47 C46 C45 118.9(4) . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 C52 120.0(4) . . ?
C46 C47 C52 119.8(4) . . ?
C49 C48 C47 120.7(4) . . ?
C48 C49 C50 119.1(4) . . ?
C45 C50 C49 121.1(4) . . ?
O5 C51 O6 125.5(4) . . ?
O5 C51 C45 117.5(3) . . ?
O6 C51 C45 117.0(3) . . ?
O8 C52 O7 122.5(4) . . ?
O8 C52 C47 120.0(4) . . ?
O7 C52 C47 117.5(4) . . ?
C53 N9 C55 142.5(13) . . ?
C53 N9 C54 107.0(10) . . ?
C55 N9 C54 110.5(12) . . ?
O13 C53 N9 127.4(13) . . ?
C56 N10 C58 120.1(9) . . ?
C56 N10 C57 120.0(12) . . ?
C58 N10 C57 119.9(11) . . ?
O14 C56 N10 127.5(13) . . ?
N11 C59 N11 47.2(9) . 2_656 ?
N11 C59 O15 105.2(8) . . ?
N11 C59 O15 57.9(7) 2_656 . ?
C60 O15 N11 65.9(11) 2_656 2_656 ?
C60 O15 C59 124.6(12) 2_656 . ?
N11 O15 C59 58.7(7) 2_656 . ?
N11 N11 C59 69.2(13) 2_656 . ?
N11 N11 C60 175(2) 2_656 . ?
C59 N11 C60 115.9(13) . . ?
N11 N11 O15 126.9(18) 2_656 2_656 ?
C59 N11 O15 163.9(11) . 2_656 ?
C60 N11 O15 47.9(9) . 2_656 ?
N11 N11 C59 63.5(12) 2_656 2_656 ?
C59 N11 C59 132.8(9) . 2_656 ?
C60 N11 C59 111.3(12) . 2_656 ?
O15 N11 C59 63.4(8) 2_656 2_656 ?
O15 C60 N11 66.1(12) 2_656 . ?
O16 C61 N12 121.1(10) . . ?
O16 C61 N12' 131.4(8) . . ?
N12 C61 N12' 10.8(6) . . ?
N12' C62 N12 26.1(5) . . ?
C61 N12 C62 132.9(10) . . ?
C61 N12 C63 121.6(10) . . ?
C62 N12 C63 105.0(9) . . ?
C63' N12' C62 118.0(11) . . ?
C63' N12' C61 109.6(10) . . ?
C62 N12' C61 96.8(7) . . ?
O16' C63' N12' 118.4(16) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.851
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_i13528
_database_code_depnum_ccdc_archive 'CCDC 1029623'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2015-03-12 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H22 N5 O6 Zn'
_chemical_formula_sum            'C27 H22 N5 O6 Zn'
_chemical_formula_weight         577.87

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5340(2)
_cell_length_b                   15.0561(2)
_cell_length_c                   15.8443(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.9290(10)
_cell_angle_gamma                90
_cell_volume                     2494.57(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      26.36

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.9703

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.038
_diffrn_reflns_number            19536
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             5082
_reflns_number_gt                4151
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0416P)²+1.6073P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5082
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Zn Zn 0.01655(3) 0.128937(17) 0.481683(16) 0.01797(9) Uani 1 1 d . . .
O1 O 0.06988(16) 0.26088(10) 0.51334(10) 0.0215(4) Uani 1 1 d . . .
O2 O 0.17398(16) 0.07832(11) 0.54458(10) 0.0272(4) Uani 1 1 d . . .
O3 O -0.11291(17) 0.05441(12) 0.41202(10) 0.0291(4) Uani 1 1 d . . .
O4 O -0.11246(16) 0.27961(11) 0.42907(10) 0.0246(4) Uani 1 1 d . . .
O5 O 0.45346(18) 0.06992(14) 0.17185(12) 0.0399(5) Uani 1 1 d . . .
O6 O -0.50387(17) 0.21358(13) 0.73802(11) 0.0351(5) Uani 1 1 d . . .
N1 N 0.1057(2) 0.13698(13) 0.36673(13) 0.0224(4) Uani 1 1 d . . .
N2 N 0.2718(2) 0.15088(15) 0.13855(13) 0.0248(5) Uani 1 1 d . . .
N3 N -0.10262(19) 0.13349(13) 0.58291(12) 0.0206(4) Uani 1 1 d . . .
N4 N -0.3041(2) 0.16812(15) 0.79339(13) 0.0238(5) Uani 1 1 d . . .
N5 N 0.3208(2) -0.01791(15) 0.60211(17) 0.0403(6) Uani 1 1 d . . .
C1 C 0.0546(3) 0.18256(19) 0.29899(16) 0.0344(7) Uani 1 1 d . . .
H1 H -0.0218 0.2125 0.3027 0.041 Uiso 1 1 calc R . .
C2 C 0.1076(3) 0.18820(18) 0.22383(16) 0.0324(6) Uani 1 1 d . . .
H2 H 0.0689 0.2227 0.1793 0.039 Uiso 1 1 calc R . .
C3 C 0.2193(2) 0.14195(16) 0.21520(15) 0.0222(5) Uani 1 1 d . . .
C4 C 0.2702(2) 0.09065(18) 0.28326(16) 0.0287(6) Uani 1 1 d . . .
H4 H 0.3428 0.0564 0.2798 0.034 Uiso 1 1 calc R . .
C5 C 0.2114(2) 0.09096(17) 0.35657(16) 0.0272(6) Uani 1 1 d . . .
H5 H 0.2479 0.0568 0.4021 0.033 Uiso 1 1 calc R . .
C6 C 0.3883(3) 0.11874(18) 0.12267(16) 0.0284(6) Uani 1 1 d . . .
C7 C 0.4323(2) 0.14407(17) 0.03894(16) 0.0273(6) Uani 1 1 d . . .
C8 C 0.3714(3) 0.2023(2) -0.01931(17) 0.0369(7) Uani 1 1 d . . .
H8 H 0.2988 0.2324 -0.0068 0.044 Uiso 1 1 calc R . .
C9 C -0.0552(2) 0.11076(16) 0.66261(15) 0.0240(5) Uani 1 1 d . . .
H9 H 0.0263 0.0862 0.6713 0.029 Uiso 1 1 calc R . .
C10 C -0.1205(2) 0.12171(16) 0.73175(15) 0.0253(5) Uani 1 1 d . . .
H10 H -0.0834 0.1047 0.7856 0.03 Uiso 1 1 calc R . .
C11 C -0.2430(2) 0.15850(16) 0.72082(15) 0.0215(5) Uani 1 1 d . . .
C12 C -0.2944(2) 0.18108(17) 0.63906(15) 0.0254(6) Uani 1 1 d . . .
H12 H -0.3762 0.205 0.6285 0.03 Uiso 1 1 calc R . .
C13 C -0.2212(2) 0.16720(17) 0.57347(16) 0.0258(6) Uani 1 1 d . . .
H13 H -0.2568 0.1824 0.5188 0.031 Uiso 1 1 calc R . .
C14 C -0.4305(2) 0.18802(16) 0.79829(16) 0.0246(5) Uani 1 1 d . . .
C15 C -0.4719(2) 0.17447(17) 0.88485(15) 0.0243(5) Uani 1 1 d . . .
C16 C -0.4082(3) 0.11868(18) 0.94463(17) 0.0320(6) Uani 1 1 d . . .
H16 H -0.3327 0.0914 0.9336 0.038 Uiso 1 1 calc R . .
C17 C -0.4558(3) 0.10303(19) 1.02086(17) 0.0336(6) Uani 1 1 d . . .
H17 H -0.4125 0.0647 1.0604 0.04 Uiso 1 1 calc R . .
C18 C -0.5824(3) 0.2164(2) 0.90339(17) 0.0367(7) Uani 1 1 d . . .
H18 H -0.626 0.2544 0.8636 0.044 Uiso 1 1 calc R . .
C19 C -0.0182(2) 0.30909(15) 0.47605(14) 0.0201(5) Uani 1 1 d . . .
C20 C -0.0072(2) 0.40755(16) 0.48921(15) 0.0236(5) Uani 1 1 d . . .
C21 C 0.0702(2) 0.45804(16) 0.44072(16) 0.0258(6) Uani 1 1 d . . .
C22 C 0.1403(5) 0.4195(3) 0.3770(3) 0.0266(11) Uani 0.5 1 d P . .
H22 H 0.1393 0.3581 0.3706 0.032 Uiso 0.5 1 calc PR . .
C23 C 0.2088(5) 0.4695(3) 0.3250(3) 0.0261(11) Uani 0.5 1 d P . .
H23 H 0.2549 0.4415 0.2861 0.031 Uiso 0.5 1 calc PR . .
C24 C -0.0761(2) 0.44855(16) 0.54875(16) 0.0271(6) Uani 1 1 d . . .
C25 C -0.1464(5) 0.3990(3) 0.6058(3) 0.0304(12) Uani 0.5 1 d P . .
H25 H -0.1503 0.3376 0.5999 0.037 Uiso 0.5 1 calc PR . .
C26 C -0.2090(5) 0.4379(4) 0.6692(4) 0.0368(13) Uani 0.5 1 d P . .
H26 H -0.2495 0.4032 0.7065 0.044 Uiso 0.5 1 calc PR . .
C27 C 0.1969(2) 0.00206(16) 0.57662(14) 0.0212(5) Uani 1 1 d . . .
C28 C 0.3585(4) -0.1031(2) 0.6409(3) 0.0633(11) Uani 1 1 d . . .
H28A H 0.2854 -0.1415 0.638 0.095 Uiso 1 1 calc R . .
H28B H 0.3924 -0.0941 0.6993 0.095 Uiso 1 1 calc R . .
H28C H 0.4227 -0.1298 0.611 0.095 Uiso 1 1 calc R . .
C29 C 0.4219(3) 0.0470(2) 0.6009(3) 0.0585(10) Uani 1 1 d . . .
H29A H 0.3887 0.0991 0.571 0.088 Uiso 1 1 calc R . .
H29B H 0.4895 0.0224 0.5727 0.088 Uiso 1 1 calc R . .
H29C H 0.4545 0.0627 0.6581 0.088 Uiso 1 1 calc R . .
H2A H 0.231(3) 0.1839(18) 0.1026(17) 0.025(7) Uiso 1 1 d . . .
H4A H -0.254(2) 0.1601(16) 0.8397(16) 0.016(7) Uiso 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Zn O2 1.9813(17) . ?
Zn O3 1.9935(17) . ?
Zn O1 2.1084(16) . ?
Zn N1 2.1511(19) . ?
Zn N3 2.1537(19) . ?
O1 C19 1.267(3) . ?
O2 C27 1.267(3) . ?
O3 C27 1.256(3) 3_556 ?
O4 C19 1.248(3) . ?
O5 C6 1.220(3) . ?
O6 C14 1.216(3) . ?
N1 C1 1.332(3) . ?
N1 C5 1.337(3) . ?
N2 C6 1.371(3) . ?
N2 C3 1.400(3) . ?
N2 H2A 0.84(3) . ?
N3 C13 1.340(3) . ?
N3 C9 1.345(3) . ?
N4 C14 1.376(3) . ?
N4 C11 1.392(3) . ?
N4 H4A 0.86(2) . ?
N5 C27 1.352(3) . ?
N5 C29 1.448(4) . ?
N5 C28 1.456(4) . ?
C1 C2 1.377(3) . ?
C1 H1 0.93 . ?
C2 C3 1.388(4) . ?
C2 H2 0.93 . ?
C3 C4 1.381(4) . ?
C4 C5 1.380(3) . ?
C4 H4 0.93 . ?
C5 H5 0.93 . ?
C6 C7 1.506(3) . ?
C7 C8 1.375(4) . ?
C7 C17 1.391(4) 1_654 ?
C8 C18 1.388(4) 1_654 ?
C8 H8 0.93 . ?
C9 C10 1.372(3) . ?
C9 H9 0.93 . ?
C10 C11 1.395(3) . ?
C10 H10 0.93 . ?
C11 C12 1.385(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C15 1.503(3) . ?
C15 C16 1.379(4) . ?
C15 C18 1.387(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.93 . ?
C17 C7 1.391(4) 1_456 ?
C17 H17 0.93 . ?
C18 C8 1.388(4) 1_456 ?
C18 H18 0.93 . ?
C19 C20 1.500(3) . ?
C20 C24 1.401(3) . ?
C20 C21 1.409(3) . ?
C21 C24 1.417(3) 3_566 ?
C21 C22 1.443(6) . ?
C22 C23 1.382(7) . ?
C22 H22 0.93 . ?
C23 C26 1.397(7) 3_566 ?
C23 H23 0.93 . ?
C24 C21 1.417(3) 3_566 ?
C24 C25 1.444(6) . ?
C25 C26 1.395(7) . ?
C25 H25 0.93 . ?
C26 C23 1.397(7) 3_566 ?
C26 H26 0.93 . ?
C27 O3 1.256(3) 3_556 ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?

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 Zn O3 122.49(7) . . ?
O2 Zn O1 93.44(7) . . ?
O3 Zn O1 143.80(7) . . ?
O2 Zn N1 91.31(7) . . ?
O3 Zn N1 84.40(7) . . ?
O1 Zn N1 91.00(7) . . ?
O2 Zn N3 99.52(7) . . ?
O3 Zn N3 90.51(7) . . ?
O1 Zn N3 87.44(7) . . ?
N1 Zn N3 169.13(8) . . ?
C19 O1 Zn 105.64(14) . . ?
C27 O2 Zn 131.14(17) . . ?
C27 O3 Zn 138.47(16) 3_556 . ?
C1 N1 C5 115.6(2) . . ?
C1 N1 Zn 122.39(17) . . ?
C5 N1 Zn 121.86(16) . . ?
C6 N2 C3 125.6(2) . . ?
C6 N2 H2A 119.0(19) . . ?
C3 N2 H2A 115.0(19) . . ?
C13 N3 C9 115.9(2) . . ?
C13 N3 Zn 123.24(16) . . ?
C9 N3 Zn 120.50(16) . . ?
C14 N4 C11 128.1(2) . . ?
C14 N4 H4A 119.0(16) . . ?
C11 N4 H4A 112.9(17) . . ?
C27 N5 C29 122.1(2) . . ?
C27 N5 C28 121.8(3) . . ?
C29 N5 C28 115.9(3) . . ?
N1 C1 C2 124.2(2) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 N2 125.0(2) . . ?
C2 C3 N2 117.7(2) . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 124.6(2) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
O5 C6 N2 122.9(2) . . ?
O5 C6 C7 120.4(2) . . ?
N2 C6 C7 116.7(2) . . ?
C8 C7 C17 118.9(2) . 1_654 ?
C8 C7 C6 125.7(2) . . ?
C17 C7 C6 115.3(2) 1_654 . ?
C7 C8 C18 120.3(2) . 1_654 ?
C7 C8 H8 119.8 . . ?
C18 C8 H8 119.8 1_654 . ?
N3 C9 C10 123.7(2) . . ?
N3 C9 H9 118.2 . . ?
C10 C9 H9 118.2 . . ?
C9 C10 C11 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 N4 125.4(2) . . ?
C12 C11 C10 117.7(2) . . ?
N4 C11 C10 116.9(2) . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
N3 C13 C12 124.8(2) . . ?
N3 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
O6 C14 N4 123.5(2) . . ?
O6 C14 C15 122.2(2) . . ?
N4 C14 C15 114.3(2) . . ?
C16 C15 C18 118.9(2) . . ?
C16 C15 C14 122.6(2) . . ?
C18 C15 C14 118.4(2) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C7 120.7(3) . 1_456 ?
C16 C17 H17 119.7 . . ?
C7 C17 H17 119.7 1_456 . ?
C15 C18 C8 120.6(3) . 1_456 ?
C15 C18 H18 119.7 . . ?
C8 C18 H18 119.7 1_456 . ?
O4 C19 O1 124.0(2) . . ?
O4 C19 C20 118.5(2) . . ?
O1 C19 C20 117.5(2) . . ?
C24 C20 C21 120.7(2) . . ?
C24 C20 C19 119.4(2) . . ?
C21 C20 C19 119.9(2) . . ?
C20 C21 C24 119.4(2) . 3_566 ?
C20 C21 C22 122.9(3) . . ?
C24 C21 C22 117.6(3) 3_566 . ?
C23 C22 C21 123.1(4) . . ?
C23 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C22 C23 C26 120.1(5) . 3_566 ?
C22 C23 H23 120 . . ?
C26 C23 H23 120 3_566 . ?
C20 C24 C21 119.9(2) . 3_566 ?
C20 C24 C25 122.7(3) . . ?
C21 C24 C25 117.2(3) 3_566 . ?
C26 C25 C24 123.9(5) . . ?
C26 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C25 C26 C23 117.9(5) . 3_566 ?
C25 C26 H26 121 . . ?
C23 C26 H26 121 3_566 . ?
O3 C27 O2 124.6(2) 3_556 . ?
O3 C27 N5 118.6(2) 3_556 . ?
O2 C27 N5 116.9(2) . . ?
N5 C28 H28A 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn O1 C19 177.71(14) . . . . ?
O3 Zn O1 C19 4.48(19) . . . . ?
N1 Zn O1 C19 86.34(14) . . . . ?
N3 Zn O1 C19 -82.90(14) . . . . ?
O3 Zn O2 C27 -28.7(2) . . . . ?
O1 Zn O2 C27 156.0(2) . . . . ?
N1 Zn O2 C27 -112.9(2) . . . . ?
N3 Zn O2 C27 68.0(2) . . . . ?
O2 Zn O3 C27 72.0(3) . . . 3_556 ?
O1 Zn O3 C27 -116.0(2) . . . 3_556 ?
N1 Zn O3 C27 160.0(3) . . . 3_556 ?
N3 Zn O3 C27 -29.7(3) . . . 3_556 ?
O2 Zn N1 C1 -167.5(2) . . . . ?
O3 Zn N1 C1 70.0(2) . . . . ?
O1 Zn N1 C1 -74.0(2) . . . . ?
N3 Zn N1 C1 7.6(5) . . . . ?
O2 Zn N1 C5 17.6(2) . . . . ?
O3 Zn N1 C5 -104.9(2) . . . . ?
O1 Zn N1 C5 111.1(2) . . . . ?
N3 Zn N1 C5 -167.3(3) . . . . ?
O2 Zn N3 C13 177.02(19) . . . . ?
O3 Zn N3 C13 -59.87(19) . . . . ?
O1 Zn N3 C13 83.96(19) . . . . ?
N1 Zn N3 C13 2.0(5) . . . . ?
O2 Zn N3 C9 4.32(19) . . . . ?
O3 Zn N3 C9 127.42(18) . . . . ?
O1 Zn N3 C9 -88.74(18) . . . . ?
N1 Zn N3 C9 -170.7(3) . . . . ?
C5 N1 C1 C2 -3.7(4) . . . . ?
Zn N1 C1 C2 -178.9(2) . . . . ?
N1 C1 C2 C3 2.1(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C3 N2 -178.6(2) . . . . ?
C6 N2 C3 C4 -7.9(4) . . . . ?
C6 N2 C3 C2 172.0(3) . . . . ?
C2 C3 C4 C5 -2.7(4) . . . . ?
N2 C3 C4 C5 177.2(2) . . . . ?
C1 N1 C5 C4 2.1(4) . . . . ?
Zn N1 C5 C4 177.4(2) . . . . ?
C3 C4 C5 N1 1.1(4) . . . . ?
C3 N2 C6 O5 8.2(4) . . . . ?
C3 N2 C6 C7 -173.8(2) . . . . ?
O5 C6 C7 C8 -176.0(3) . . . . ?
N2 C6 C7 C8 5.9(4) . . . . ?
O5 C6 C7 C17 4.6(4) . . . 1_654 ?
N2 C6 C7 C17 -173.5(2) . . . 1_654 ?
C17 C7 C8 C18 3.1(4) 1_654 . . 1_654 ?
C6 C7 C8 C18 -176.3(3) . . . 1_654 ?
C13 N3 C9 C10 -1.0(3) . . . . ?
Zn N3 C9 C10 172.20(19) . . . . ?
N3 C9 C10 C11 -0.1(4) . . . . ?
C14 N4 C11 C12 10.9(4) . . . . ?
C14 N4 C11 C10 -168.1(2) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C9 C10 C11 N4 -179.8(2) . . . . ?
N4 C11 C12 C13 -179.9(2) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C9 N3 C13 C12 1.2(4) . . . . ?
Zn N3 C13 C12 -171.78(19) . . . . ?
C11 C12 C13 N3 -0.3(4) . . . . ?
C11 N4 C14 O6 -11.7(4) . . . . ?
C11 N4 C14 C15 167.6(2) . . . . ?
O6 C14 C15 C16 157.0(3) . . . . ?
N4 C14 C15 C16 -22.3(4) . . . . ?
O6 C14 C15 C18 -19.7(4) . . . . ?
N4 C14 C15 C18 161.0(2) . . . . ?
C18 C15 C16 C17 1.8(4) . . . . ?
C14 C15 C16 C17 -174.9(2) . . . . ?
C15 C16 C17 C7 -0.8(4) . . . 1_456 ?
C16 C15 C18 C8 -0.3(4) . . . 1_456 ?
C14 C15 C18 C8 176.5(3) . . . 1_456 ?
Zn O1 C19 O4 -1.9(3) . . . . ?
Zn O1 C19 C20 178.46(16) . . . . ?
O4 C19 C20 C24 81.3(3) . . . . ?
O1 C19 C20 C24 -99.0(3) . . . . ?
O4 C19 C20 C21 -97.6(3) . . . . ?
O1 C19 C20 C21 82.1(3) . . . . ?
C24 C20 C21 C24 -1.3(4) . . . 3_566 ?
C19 C20 C21 C24 177.5(2) . . . 3_566 ?
C24 C20 C21 C22 -178.3(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 175.1(4) . . . . ?
C24 C21 C22 C23 -1.9(6) 3_566 . . . ?
C21 C22 C23 C26 -2.2(8) . . . 3_566 ?
C21 C20 C24 C21 1.3(4) . . . 3_566 ?
C19 C20 C24 C21 -177.5(2) . . . 3_566 ?
C21 C20 C24 C25 -173.7(3) . . . . ?
C19 C20 C24 C25 7.5(4) . . . . ?
C20 C24 C25 C26 175.8(4) . . . . ?
C21 C24 C25 C26 0.6(7) 3_566 . . . ?
C24 C25 C26 C23 3.4(8) . . . 3_566 ?
Zn O2 C27 O3 -13.8(4) . . . 3_556 ?
Zn O2 C27 N5 168.10(17) . . . . ?
C29 N5 C27 O3 -172.4(3) . . . 3_556 ?
C28 N5 C27 O3 0.9(4) . . . 3_556 ?
C29 N5 C27 O2 5.8(4) . . . . ?
C28 N5 C27 O2 179.2(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
