# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_p-1

_audit_update_record             
;
2013-01-24 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H44 Cd N10 O13'
_chemical_formula_weight         1093.34

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4777(5)
_cell_length_b                   10.5164(5)
_cell_length_c                   11.2131(5)
_cell_angle_alpha                87.605(2)
_cell_angle_beta                 88.003(2)
_cell_angle_gamma                83.719(2)
_cell_volume                     1226.49(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4988
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      30.04

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6278
_diffrn_reflns_av_R_equivalents  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.09
_reflns_number_total             4316
_reflns_number_gt                4080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0750P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/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         4316
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1107
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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 0.5000 0.5000 0.0000 0.03420(13) Uani 1 2 d S . .
C1 C 0.2893(3) 0.3328(3) -0.0842(3) 0.0432(7) Uani 1 1 d . . .
H1 H 0.2658 0.4110 -0.1235 0.052 Uiso 1 1 calc R . .
C2 C 0.2228(4) 0.2305(4) -0.1065(3) 0.0525(9) Uani 1 1 d . . .
H2 H 0.1567 0.2392 -0.1604 0.063 Uiso 1 1 calc R . .
C3 C 0.2565(4) 0.1152(4) -0.0470(3) 0.0532(9) Uani 1 1 d . . .
H3 H 0.2143 0.0443 -0.0612 0.064 Uiso 1 1 calc R . .
C4 C 0.3533(3) 0.1061(3) 0.0339(3) 0.0437(7) Uani 1 1 d . . .
H4 H 0.3757 0.0295 0.0763 0.052 Uiso 1 1 calc R . .
C5 C 0.4170(3) 0.2123(3) 0.0515(2) 0.0332(6) Uani 1 1 d . . .
C6 C 0.5207(3) 0.2090(3) 0.1419(3) 0.0352(6) Uani 1 1 d . . .
H6A H 0.5574 0.1213 0.1568 0.042 Uiso 1 1 calc R . .
H6B H 0.5887 0.2577 0.1103 0.042 Uiso 1 1 calc R . .
C7 C 0.4625(3) 0.3855(3) 0.2758(2) 0.0311(6) Uani 1 1 d . . .
C8 C 0.3977(3) 0.4281(3) 0.3909(2) 0.0316(6) Uani 1 1 d . . .
C9 C 0.3276(3) 0.5484(3) 0.3879(3) 0.0416(7) Uani 1 1 d . . .
H9 H 0.3265 0.5987 0.3177 0.050 Uiso 1 1 calc R . .
C10 C 0.2596(3) 0.5939(3) 0.4879(3) 0.0503(8) Uani 1 1 d . . .
H10 H 0.2138 0.6748 0.4851 0.060 Uiso 1 1 calc R . .
C11 C 0.2600(3) 0.5195(4) 0.5910(3) 0.0513(9) Uani 1 1 d . . .
H11 H 0.2126 0.5496 0.6576 0.062 Uiso 1 1 calc R . .
C12 C 0.3298(3) 0.4007(3) 0.5972(3) 0.0441(7) Uani 1 1 d . . .
H12 H 0.3298 0.3511 0.6678 0.053 Uiso 1 1 calc R . .
C13 C 0.4001(3) 0.3554(3) 0.4975(2) 0.0322(6) Uani 1 1 d . . .
C14 C 0.4943(3) 0.1723(3) 0.6112(3) 0.0391(7) Uani 1 1 d . . .
H14A H 0.4156 0.1384 0.6390 0.047 Uiso 1 1 calc R . .
H14B H 0.5179 0.2297 0.6702 0.047 Uiso 1 1 calc R . .
C15 C 0.6004(3) 0.0636(3) 0.5958(3) 0.0390(7) Uani 1 1 d . . .
C16 C 0.7837(3) -0.0096(3) 0.4613(3) 0.0424(7) Uani 1 1 d . . .
C17 C 0.8272(4) -0.1245(3) 0.5157(4) 0.0525(9) Uani 1 1 d . . .
H17 H 0.7861 -0.1532 0.5850 0.063 Uiso 1 1 calc R . .
C18 C 0.9336(4) -0.1985(4) 0.4667(5) 0.0641(11) Uani 1 1 d . . .
H18 H 0.9611 -0.2772 0.5034 0.077 Uiso 1 1 calc R . .
C19 C 0.9978(4) -0.1592(4) 0.3676(4) 0.0605(10) Uani 1 1 d . . .
H19 H 1.0687 -0.2104 0.3377 0.073 Uiso 1 1 calc R . .
C20 C 0.9578(3) -0.0412(3) 0.3097(3) 0.0490(8) Uani 1 1 d . . .
C21 C 1.0200(4) 0.0082(4) 0.2070(4) 0.0603(10) Uani 1 1 d . . .
H21 H 1.0930 -0.0373 0.1741 0.072 Uiso 1 1 calc R . .
C22 C 0.9728(4) 0.1223(4) 0.1569(4) 0.0606(10) Uani 1 1 d . . .
H22 H 1.0129 0.1560 0.0893 0.073 Uiso 1 1 calc R . .
C23 C 0.8621(4) 0.1892(4) 0.2085(3) 0.0527(9) Uani 1 1 d . . .
H23 H 0.8305 0.2671 0.1727 0.063 Uiso 1 1 calc R . .
C24 C 0.8476(3) 0.0338(3) 0.3560(3) 0.0405(7) Uani 1 1 d . . .
C25 C 0.9216(8) 0.5625(9) 0.7859(9) 0.075(3) Uani 0.50 1 d P . .
H25A H 0.8434 0.5826 0.8318 0.112 Uiso 0.50 1 calc PR . .
H25B H 0.9093 0.4987 0.7298 0.112 Uiso 0.50 1 calc PR . .
H25C H 0.9446 0.6383 0.7436 0.112 Uiso 0.50 1 calc PR . .
N1 N 0.3862(2) 0.3243(2) -0.0085(2) 0.0342(5) Uani 1 1 d . . .
N2 N 0.4693(3) 0.2625(2) 0.2535(2) 0.0341(5) Uani 1 1 d . . .
H2A H 0.4419 0.2113 0.3080 0.041 Uiso 1 1 calc R . .
N3 N 0.6769(3) 0.0729(3) 0.4986(3) 0.0436(6) Uani 1 1 d . . .
H3A H 0.6578 0.1390 0.4522 0.052 Uiso 1 1 calc R . .
N4 N 0.8007(3) 0.1483(3) 0.3042(3) 0.0448(6) Uani 1 1 d . . .
N5 N 0.2583(4) 0.7005(3) 0.0837(3) 0.0583(9) Uani 1 1 d . . .
O1 O 0.5026(2) 0.4664(2) 0.20406(18) 0.0415(5) Uani 1 1 d . . .
O2 O 0.4746(2) 0.2401(2) 0.49974(17) 0.0394(5) Uani 1 1 d . . .
O3 O 0.6119(3) -0.0223(2) 0.6726(2) 0.0554(6) Uani 1 1 d . . .
O4 O 0.2919(3) 0.6055(2) 0.0225(3) 0.0590(7) Uani 1 1 d . . .
O5 O 0.3392(5) 0.7609(4) 0.1228(4) 0.0966(12) Uani 1 1 d . . .
O6 O 0.1433(4) 0.7294(5) 0.1036(5) 0.1274(18) Uani 1 1 d . . .
O7 O 1.0070(8) 0.5216(8) 0.8524(8) 0.096(2) Uani 0.50 1 d P . .
H7 H 0.9763 0.4857 0.9112 0.145 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0519(2) 0.02788(18) 0.02354(18) 0.00309(11) 0.00118(12) -0.00971(13)
C1 0.0556(19) 0.0430(17) 0.0317(16) 0.0002(13) -0.0066(14) -0.0071(15)
C2 0.053(2) 0.065(2) 0.0427(19) -0.0079(17) -0.0077(15) -0.0162(18)
C3 0.060(2) 0.051(2) 0.053(2) -0.0146(17) 0.0049(17) -0.0259(17)
C4 0.058(2) 0.0316(16) 0.0418(18) -0.0024(13) 0.0095(15) -0.0109(14)
C5 0.0451(16) 0.0299(14) 0.0242(13) -0.0045(11) 0.0084(11) -0.0039(12)
C6 0.0485(17) 0.0295(14) 0.0260(14) 0.0007(11) 0.0032(12) 0.0008(12)
C7 0.0398(15) 0.0308(14) 0.0235(13) 0.0034(11) -0.0060(11) -0.0076(12)
C8 0.0361(14) 0.0319(14) 0.0272(14) -0.0010(11) -0.0030(11) -0.0053(11)
C9 0.0497(18) 0.0350(16) 0.0395(17) 0.0002(13) -0.0102(14) 0.0005(13)
C10 0.0472(19) 0.0441(18) 0.058(2) -0.0131(16) -0.0074(16) 0.0095(15)
C11 0.0479(19) 0.063(2) 0.0411(19) -0.0165(17) 0.0054(15) 0.0056(17)
C12 0.0507(18) 0.0524(19) 0.0280(15) -0.0029(14) 0.0064(13) -0.0018(15)
C13 0.0368(14) 0.0344(15) 0.0254(14) -0.0021(11) -0.0008(11) -0.0029(12)
C14 0.0534(18) 0.0403(16) 0.0235(14) 0.0085(12) -0.0011(12) -0.0089(14)
C15 0.0522(18) 0.0321(15) 0.0346(16) 0.0048(13) -0.0087(13) -0.0128(13)
C16 0.0420(17) 0.0330(15) 0.0522(19) 0.0007(14) -0.0109(14) -0.0021(13)
C17 0.0501(19) 0.0428(19) 0.064(2) 0.0108(17) -0.0136(17) -0.0020(15)
C18 0.061(2) 0.0400(19) 0.089(3) 0.004(2) -0.022(2) 0.0095(17)
C19 0.053(2) 0.052(2) 0.074(3) -0.010(2) -0.0137(19) 0.0124(18)
C20 0.0422(17) 0.0449(18) 0.061(2) -0.0150(16) -0.0108(15) 0.0004(14)
C21 0.049(2) 0.067(3) 0.064(2) -0.018(2) 0.0083(18) 0.0011(18)
C22 0.057(2) 0.066(3) 0.058(2) -0.006(2) 0.0145(18) -0.0077(19)
C23 0.057(2) 0.049(2) 0.051(2) 0.0012(16) 0.0048(16) -0.0046(16)
C24 0.0401(16) 0.0369(16) 0.0456(18) -0.0067(14) -0.0075(13) -0.0053(13)
C25 0.060(5) 0.080(6) 0.091(7) 0.016(5) -0.011(5) -0.043(5)
N1 0.0479(14) 0.0312(12) 0.0243(11) 0.0000(9) -0.0016(10) -0.0075(10)
N2 0.0524(15) 0.0288(12) 0.0209(11) 0.0044(9) 0.0032(10) -0.0063(11)
N3 0.0474(15) 0.0368(14) 0.0443(15) 0.0119(12) 0.0007(12) 0.0005(12)
N4 0.0480(15) 0.0375(14) 0.0475(16) 0.0003(12) 0.0033(12) -0.0009(12)
N5 0.081(2) 0.0428(17) 0.0454(17) 0.0036(14) 0.0180(16) 0.0121(17)
O1 0.0680(15) 0.0353(11) 0.0233(10) 0.0029(9) 0.0005(9) -0.0178(10)
O2 0.0562(13) 0.0374(11) 0.0213(10) 0.0055(8) 0.0032(9) 0.0053(10)
O3 0.0823(18) 0.0373(13) 0.0457(14) 0.0170(11) -0.0046(12) -0.0077(12)
O4 0.0617(16) 0.0451(14) 0.0675(17) -0.0084(13) 0.0138(13) 0.0036(12)
O5 0.133(3) 0.079(2) 0.080(2) -0.025(2) 0.019(2) -0.022(2)
O6 0.100(3) 0.116(3) 0.155(4) -0.041(3) 0.033(3) 0.042(3)
O7 0.100(5) 0.091(5) 0.101(6) 0.016(4) -0.044(5) -0.018(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.301(2) . ?
Cd1 O1 2.301(2) 2_665 ?
Cd1 N1 2.314(2) 2_665 ?
Cd1 N1 2.314(2) . ?
Cd1 O4 2.346(3) . ?
Cd1 O4 2.346(3) 2_665 ?
C1 N1 1.339(4) . ?
C1 C2 1.380(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.345(4) . ?
C5 C6 1.508(4) . ?
C6 N2 1.456(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.242(3) . ?
C7 N2 1.321(4) . ?
C7 C8 1.499(4) . ?
C8 C9 1.391(4) . ?
C8 C13 1.392(4) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 O2 1.368(4) . ?
C14 O2 1.423(3) . ?
C14 C15 1.515(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O3 1.221(4) . ?
C15 N3 1.337(4) . ?
C16 C17 1.371(5) . ?
C16 N3 1.402(4) . ?
C16 C24 1.420(5) . ?
C17 C18 1.397(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.352(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.405(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.411(6) . ?
C20 C24 1.420(5) . ?
C21 C22 1.354(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(5) . ?
C22 H22 0.9300 . ?
C23 N4 1.313(5) . ?
C23 H23 0.9300 . ?
C24 N4 1.364(4) . ?
C25 O7 1.216(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N2 H2A 0.8600 . ?
N3 H3A 0.8600 . ?
N5 O5 1.217(5) . ?
N5 O6 1.225(5) . ?
N5 O4 1.248(4) . ?
O7 H7 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.00(11) . 2_665 ?
O1 Cd1 N1 91.87(8) . 2_665 ?
O1 Cd1 N1 88.13(8) 2_665 2_665 ?
O1 Cd1 N1 88.13(8) . . ?
O1 Cd1 N1 91.87(8) 2_665 . ?
N1 Cd1 N1 180.0 2_665 . ?
O1 Cd1 O4 88.49(9) . . ?
O1 Cd1 O4 91.51(9) 2_665 . ?
N1 Cd1 O4 98.42(9) 2_665 . ?
N1 Cd1 O4 81.58(9) . . ?
O1 Cd1 O4 91.51(9) . 2_665 ?
O1 Cd1 O4 88.49(9) 2_665 2_665 ?
N1 Cd1 O4 81.58(9) 2_665 2_665 ?
N1 Cd1 O4 98.42(9) . 2_665 ?
O4 Cd1 O4 180.00(14) . 2_665 ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.5(3) . . ?
N1 C5 C6 117.0(3) . . ?
C4 C5 C6 121.6(3) . . ?
N2 C6 C5 110.9(2) . . ?
N2 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 122.9(3) . . ?
O1 C7 C8 119.5(3) . . ?
N2 C7 C8 117.5(2) . . ?
C9 C8 C13 118.6(3) . . ?
C9 C8 C7 116.4(3) . . ?
C13 C8 C7 125.0(3) . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
O2 C13 C12 122.2(3) . . ?
O2 C13 C8 117.5(2) . . ?
C12 C13 C8 120.3(3) . . ?
O2 C14 C15 109.2(2) . . ?
O2 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
O2 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O3 C15 N3 125.4(3) . . ?
O3 C15 C14 118.8(3) . . ?
N3 C15 C14 115.8(3) . . ?
C17 C16 N3 126.0(3) . . ?
C17 C16 C24 119.7(3) . . ?
N3 C16 C24 114.3(3) . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 122.1(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 124.1(4) . . ?
C19 C20 C24 118.6(4) . . ?
C21 C20 C24 117.3(3) . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
N4 C23 C22 124.0(4) . . ?
N4 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
N4 C24 C16 117.9(3) . . ?
N4 C24 C20 122.5(3) . . ?
C16 C24 C20 119.6(3) . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 N1 C5 118.5(3) . . ?
C1 N1 Cd1 117.3(2) . . ?
C5 N1 Cd1 123.9(2) . . ?
C7 N2 C6 123.6(2) . . ?
C7 N2 H2A 118.2 . . ?
C6 N2 H2A 118.2 . . ?
C15 N3 C16 129.3(3) . . ?
C15 N3 H3A 115.4 . . ?
C16 N3 H3A 115.4 . . ?
C23 N4 C24 117.5(3) . . ?
O5 N5 O6 121.9(4) . . ?
O5 N5 O4 119.8(4) . . ?
O6 N5 O4 118.3(4) . . ?
C7 O1 Cd1 134.89(19) . . ?
C13 O2 C14 118.8(2) . . ?
N5 O4 Cd1 126.9(3) . . ?
C25 O7 H7 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
N1 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -1.6(5) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 177.9(3) . . . . ?
N1 C5 C6 N2 80.6(3) . . . . ?
C4 C5 C6 N2 -97.2(3) . . . . ?
O1 C7 C8 C9 32.4(4) . . . . ?
N2 C7 C8 C9 -144.9(3) . . . . ?
O1 C7 C8 C13 -149.4(3) . . . . ?
N2 C7 C8 C13 33.4(4) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C7 C8 C9 C10 177.1(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 O2 177.7(3) . . . . ?
C11 C12 C13 C8 -1.6(5) . . . . ?
C9 C8 C13 O2 -176.9(3) . . . . ?
C7 C8 C13 O2 4.9(4) . . . . ?
C9 C8 C13 C12 2.4(4) . . . . ?
C7 C8 C13 C12 -175.8(3) . . . . ?
O2 C14 C15 O3 -163.6(3) . . . . ?
O2 C14 C15 N3 18.3(4) . . . . ?
N3 C16 C17 C18 178.5(3) . . . . ?
C24 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 179.0(4) . . . . ?
C18 C19 C20 C24 -1.3(6) . . . . ?
C19 C20 C21 C22 179.1(4) . . . . ?
C24 C20 C21 C22 -0.6(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 N4 0.5(6) . . . . ?
C17 C16 C24 N4 179.6(3) . . . . ?
N3 C16 C24 N4 0.5(4) . . . . ?
C17 C16 C24 C20 -1.3(5) . . . . ?
N3 C16 C24 C20 179.6(3) . . . . ?
C19 C20 C24 N4 -178.8(3) . . . . ?
C21 C20 C24 N4 1.0(5) . . . . ?
C19 C20 C24 C16 2.2(5) . . . . ?
C21 C20 C24 C16 -178.1(3) . . . . ?
C2 C1 N1 C5 -2.3(5) . . . . ?
C2 C1 N1 Cd1 173.2(3) . . . . ?
C4 C5 N1 C1 1.8(4) . . . . ?
C6 C5 N1 C1 -176.1(3) . . . . ?
C4 C5 N1 Cd1 -173.4(2) . . . . ?
C6 C5 N1 Cd1 8.7(3) . . . . ?
O1 Cd1 N1 C1 139.2(2) . . . . ?
O1 Cd1 N1 C1 -40.8(2) 2_665 . . . ?
N1 Cd1 N1 C1 -120(98) 2_665 . . . ?
O4 Cd1 N1 C1 50.4(2) . . . . ?
O4 Cd1 N1 C1 -129.6(2) 2_665 . . . ?
O1 Cd1 N1 C5 -45.6(2) . . . . ?
O1 Cd1 N1 C5 134.4(2) 2_665 . . . ?
N1 Cd1 N1 C5 55(98) 2_665 . . . ?
O4 Cd1 N1 C5 -134.3(2) . . . . ?
O4 Cd1 N1 C5 45.7(2) 2_665 . . . ?
O1 C7 N2 C6 -1.9(5) . . . . ?
C8 C7 N2 C6 175.3(3) . . . . ?
C5 C6 N2 C7 -88.2(3) . . . . ?
O3 C15 N3 C16 0.5(6) . . . . ?
C14 C15 N3 C16 178.5(3) . . . . ?
C17 C16 N3 C15 4.5(6) . . . . ?
C24 C16 N3 C15 -176.5(3) . . . . ?
C22 C23 N4 C24 -0.1(6) . . . . ?
C16 C24 N4 C23 178.5(3) . . . . ?
C20 C24 N4 C23 -0.6(5) . . . . ?
N2 C7 O1 Cd1 39.3(5) . . . . ?
C8 C7 O1 Cd1 -137.8(2) . . . . ?
O1 Cd1 O1 C7 -61(100) 2_665 . . . ?
N1 Cd1 O1 C7 -178.2(3) 2_665 . . . ?
N1 Cd1 O1 C7 1.8(3) . . . . ?
O4 Cd1 O1 C7 83.4(3) . . . . ?
O4 Cd1 O1 C7 -96.6(3) 2_665 . . . ?
C12 C13 O2 C14 -8.5(4) . . . . ?
C8 C13 O2 C14 170.9(3) . . . . ?
C15 C14 O2 C13 -168.2(3) . . . . ?
O5 N5 O4 Cd1 12.5(5) . . . . ?
O6 N5 O4 Cd1 -166.7(4) . . . . ?
O1 Cd1 O4 N5 57.4(3) . . . . ?
O1 Cd1 O4 N5 -122.6(3) 2_665 . . . ?
N1 Cd1 O4 N5 -34.2(3) 2_665 . . . ?
N1 Cd1 O4 N5 145.8(3) . . . . ?
O4 Cd1 O4 N5 -148(100) 2_665 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.083
_database_code_depnum_ccdc_archive 'CCDC 942962'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_p21n

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 N6 O10 Zn'
_chemical_formula_weight         619.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P2(1)/c

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

_cell_length_a                   7.687(4)
_cell_length_b                   20.840(11)
_cell_length_c                   16.689(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.626(19)
_cell_angle_gamma                90.00
_cell_volume                     2548(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3179
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      20.81

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18160
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4748
_reflns_number_gt                3001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0704P)^2^+1.1193P] where P=(Fo^2^+2Fc^2^)/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         4748
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 -0.21902(8) 0.83980(2) 0.27634(3) 0.0469(2) Uani 1 1 d . . .
O1 O 0.1652(5) 0.57345(14) 0.46209(19) 0.0539(8) Uani 1 1 d . . .
O2 O 0.0603(4) 0.58783(13) 0.30404(18) 0.0524(9) Uani 1 1 d . . .
O3 O -0.2681(4) 0.74711(14) 0.25593(18) 0.0444(7) Uani 1 1 d . . .
O4 O -0.4144(5) 0.86124(17) 0.3461(2) 0.0568(9) Uani 1 1 d . . .
O5 O -0.2574(5) 0.93834(16) 0.3201(2) 0.0636(10) Uani 1 1 d . . .
O6 O -0.4562(6) 0.95775(19) 0.3848(2) 0.0830(13) Uani 1 1 d . . .
O7 O -0.0697(5) 0.87432(16) 0.2030(2) 0.0649(10) Uani 1 1 d . . .
O8 O 0.0970(6) 0.78915(18) 0.2216(3) 0.0824(12) Uani 1 1 d . . .
O9 O 0.1524(9) 0.8655(3) 0.1504(4) 0.147(3) Uani 1 1 d . . .
O10 O -0.4463(7) 0.8592(2) 0.1691(2) 0.0751(13) Uani 1 1 d . . .
H10W H -0.5394 0.8450 0.1768 0.113 Uiso 1 1 d R . .
N1 N 0.4313(5) 0.35665(16) 0.5015(2) 0.0391(9) Uani 1 1 d . . .
N2 N -0.0705(5) 0.68993(15) 0.3575(2) 0.0367(8) Uani 1 1 d . . .
H9 H 0.0086 0.6595 0.3703 0.044 Uiso 1 1 calc R . .
N3 N 0.0051(5) 0.83110(16) 0.3901(2) 0.0417(9) Uani 1 1 d . . .
N4 N 0.2425(5) 0.46858(16) 0.4583(2) 0.0429(9) Uani 1 1 d . . .
H4 H 0.2385 0.4376 0.4237 0.051 Uiso 1 1 calc R . .
N5 N -0.3800(6) 0.9203(2) 0.3512(2) 0.0536(11) Uani 1 1 d . . .
N6 N 0.0610(7) 0.8413(2) 0.1912(3) 0.0684(13) Uani 1 1 d . . .
C1 C 0.5211(6) 0.3026(2) 0.5226(3) 0.0472(12) Uani 1 1 d . . .
H1 H 0.5345 0.2765 0.4796 0.057 Uiso 1 1 calc R . .
C2 C 0.5980(6) 0.2816(2) 0.6051(3) 0.0506(12) Uani 1 1 d . . .
H2 H 0.6593 0.2426 0.6162 0.061 Uiso 1 1 calc R . .
C3 C 0.5816(6) 0.3193(2) 0.6693(3) 0.0503(12) Uani 1 1 d . . .
H3 H 0.6320 0.3062 0.7248 0.060 Uiso 1 1 calc R . .
C4 C 0.4871(6) 0.3784(2) 0.6506(3) 0.0406(11) Uani 1 1 d . . .
C5 C 0.4643(6) 0.4200(2) 0.7127(3) 0.0490(12) Uani 1 1 d . . .
H5 H 0.5143 0.4095 0.7692 0.059 Uiso 1 1 calc R . .
C6 C 0.3698(6) 0.4753(2) 0.6908(3) 0.0498(12) Uani 1 1 d . . .
H6 H 0.3561 0.5024 0.7327 0.060 Uiso 1 1 calc R . .
C7 C 0.2924(6) 0.4928(2) 0.6069(3) 0.0441(11) Uani 1 1 d . . .
H7 H 0.2259 0.5307 0.5934 0.053 Uiso 1 1 calc R . .
C8 C 0.3145(5) 0.4541(2) 0.5440(2) 0.0361(10) Uani 1 1 d . . .
C9 C 0.4120(5) 0.39498(19) 0.5647(2) 0.0343(9) Uani 1 1 d . . .
C10 C 0.1790(5) 0.5257(2) 0.4241(3) 0.0367(10) Uani 1 1 d . . .
C11 C 0.1206(6) 0.52469(18) 0.3286(3) 0.0410(10) Uani 1 1 d . . .
H11A H 0.2224 0.5134 0.3084 0.049 Uiso 1 1 calc R . .
H11B H 0.0228 0.4940 0.3066 0.049 Uiso 1 1 calc R . .
C12 C -0.0389(6) 0.60067(19) 0.2231(3) 0.0400(11) Uani 1 1 d . . .
C13 C -0.0369(7) 0.5620(2) 0.1559(3) 0.0504(12) Uani 1 1 d . . .
H13 H 0.0337 0.5249 0.1649 0.060 Uiso 1 1 calc R . .
C14 C -0.1384(7) 0.5784(2) 0.0766(3) 0.0573(13) Uani 1 1 d . . .
H14 H -0.1387 0.5518 0.0318 0.069 Uiso 1 1 calc R . .
C15 C -0.2405(7) 0.6336(3) 0.0618(3) 0.0562(13) Uani 1 1 d . . .
H15 H -0.3101 0.6445 0.0075 0.067 Uiso 1 1 calc R . .
C16 C -0.2382(6) 0.6727(2) 0.1287(3) 0.0462(11) Uani 1 1 d . . .
H16 H -0.3040 0.7108 0.1186 0.055 Uiso 1 1 calc R . .
C17 C -0.1407(5) 0.65673(18) 0.2106(2) 0.0346(9) Uani 1 1 d . . .
C18 C -0.1593(6) 0.7005(2) 0.2775(3) 0.0362(10) Uani 1 1 d . . .
C19 C -0.1018(6) 0.72797(19) 0.4247(3) 0.0418(11) Uani 1 1 d . . .
H19A H -0.0844 0.7009 0.4738 0.050 Uiso 1 1 calc R . .
H19B H -0.2276 0.7425 0.4073 0.050 Uiso 1 1 calc R . .
C20 C 0.0209(6) 0.7851(2) 0.4486(3) 0.0372(10) Uani 1 1 d . . .
C21 C 0.1461(6) 0.7904(2) 0.5273(3) 0.0493(12) Uani 1 1 d . . .
H21 H 0.1523 0.7589 0.5676 0.059 Uiso 1 1 calc R . .
C22 C 0.2622(7) 0.8424(3) 0.5462(3) 0.0635(15) Uani 1 1 d . . .
H22 H 0.3463 0.8467 0.5993 0.076 Uiso 1 1 calc R . .
C23 C 0.2513(7) 0.8877(3) 0.4854(4) 0.0658(15) Uani 1 1 d . . .
H23 H 0.3309 0.9224 0.4958 0.079 Uiso 1 1 calc R . .
C24 C 0.1212(7) 0.8809(2) 0.4091(3) 0.0552(13) Uani 1 1 d . . .
H24 H 0.1128 0.9122 0.3684 0.066 Uiso 1 1 calc R . .
H11W H -0.421(6) 0.863(2) 0.133(3) 0.025(13) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0685(4) 0.0346(3) 0.0406(3) 0.0057(2) 0.0209(3) 0.0073(3)
O1 0.079(2) 0.0359(18) 0.0442(18) -0.0059(15) 0.0151(16) 0.0074(16)
O2 0.075(2) 0.0299(16) 0.0398(17) 0.0007(14) -0.0021(15) 0.0111(15)
O3 0.0494(18) 0.0366(17) 0.0446(17) 0.0026(14) 0.0101(14) 0.0091(14)
O4 0.077(2) 0.047(2) 0.051(2) 0.0080(16) 0.0272(17) -0.0001(18)
O5 0.080(3) 0.052(2) 0.064(2) 0.0095(18) 0.030(2) 0.0013(18)
O6 0.124(3) 0.079(3) 0.056(2) 0.002(2) 0.042(2) 0.040(3)
O7 0.089(3) 0.050(2) 0.067(2) 0.0192(18) 0.041(2) 0.016(2)
O8 0.105(3) 0.050(2) 0.113(3) 0.026(2) 0.064(3) 0.016(2)
O9 0.192(6) 0.117(4) 0.190(6) 0.079(4) 0.143(5) 0.040(4)
O10 0.111(3) 0.080(3) 0.036(2) 0.017(2) 0.026(2) 0.028(2)
N1 0.039(2) 0.038(2) 0.040(2) -0.0007(16) 0.0118(16) 0.0035(16)
N2 0.048(2) 0.0287(18) 0.0338(19) 0.0002(15) 0.0130(16) 0.0012(16)
N3 0.047(2) 0.035(2) 0.046(2) -0.0036(17) 0.0188(17) -0.0046(17)
N4 0.062(2) 0.030(2) 0.037(2) -0.0035(16) 0.0156(18) 0.0083(17)
N5 0.079(3) 0.051(3) 0.031(2) 0.0075(19) 0.019(2) 0.017(2)
N6 0.110(4) 0.051(3) 0.063(3) 0.015(2) 0.054(3) 0.006(3)
C1 0.046(3) 0.040(3) 0.056(3) 0.001(2) 0.016(2) 0.006(2)
C2 0.041(3) 0.049(3) 0.060(3) 0.012(2) 0.012(2) 0.004(2)
C3 0.040(3) 0.062(3) 0.045(3) 0.019(2) 0.006(2) 0.000(2)
C4 0.037(2) 0.047(3) 0.036(2) 0.003(2) 0.0087(19) -0.006(2)
C5 0.053(3) 0.066(3) 0.027(2) 0.002(2) 0.011(2) -0.011(3)
C6 0.055(3) 0.059(3) 0.038(3) -0.013(2) 0.016(2) -0.011(3)
C7 0.052(3) 0.038(3) 0.042(3) -0.006(2) 0.014(2) -0.002(2)
C8 0.039(2) 0.036(2) 0.034(2) 0.0032(19) 0.0104(19) -0.003(2)
C9 0.033(2) 0.036(2) 0.034(2) -0.0003(18) 0.0108(18) -0.0061(18)
C10 0.037(2) 0.030(2) 0.044(3) 0.000(2) 0.014(2) 0.0024(19)
C11 0.055(3) 0.023(2) 0.044(3) 0.0017(18) 0.014(2) 0.0075(19)
C12 0.049(3) 0.031(2) 0.038(2) 0.0042(19) 0.012(2) -0.006(2)
C13 0.066(3) 0.036(3) 0.050(3) -0.005(2) 0.018(2) 0.007(2)
C14 0.080(4) 0.051(3) 0.042(3) -0.011(2) 0.020(3) -0.005(3)
C15 0.071(3) 0.059(3) 0.034(3) -0.002(2) 0.009(2) -0.001(3)
C16 0.052(3) 0.041(3) 0.042(3) 0.007(2) 0.009(2) 0.006(2)
C17 0.038(2) 0.027(2) 0.036(2) 0.0035(19) 0.0076(18) -0.0007(19)
C18 0.037(2) 0.030(2) 0.041(2) 0.0012(19) 0.011(2) -0.0076(19)
C19 0.055(3) 0.036(3) 0.037(2) 0.0034(19) 0.019(2) -0.006(2)
C20 0.045(3) 0.037(2) 0.033(2) -0.0053(19) 0.017(2) 0.002(2)
C21 0.056(3) 0.049(3) 0.044(3) -0.007(2) 0.016(2) 0.002(2)
C22 0.053(3) 0.073(4) 0.056(3) -0.022(3) 0.004(3) -0.003(3)
C23 0.058(3) 0.052(3) 0.085(4) -0.018(3) 0.018(3) -0.016(3)
C24 0.065(3) 0.039(3) 0.065(3) -0.001(2) 0.025(3) -0.006(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 O3 1.978(3) . ?
Zn1 O7 2.045(4) . ?
Zn1 O10 2.127(4) . ?
Zn1 N3 2.151(4) . ?
Zn1 O4 2.207(3) . ?
Zn1 O5 2.229(4) . ?
O1 C10 1.202(5) . ?
O2 C12 1.361(5) . ?
O2 C11 1.414(5) . ?
O3 C18 1.261(5) . ?
O4 N5 1.256(5) . ?
O5 N5 1.263(5) . ?
O6 N5 1.211(5) . ?
O7 N6 1.282(5) . ?
O8 N6 1.196(5) . ?
O9 N6 1.225(6) . ?
O10 H10W 0.8199 . ?
O10 H11W 0.70(4) . ?
N1 C1 1.313(5) . ?
N1 C9 1.366(5) . ?
N2 C18 1.321(5) . ?
N2 C19 1.451(5) . ?
N2 H9 0.8600 . ?
N3 C24 1.342(6) . ?
N3 C20 1.347(5) . ?
N4 C10 1.345(5) . ?
N4 C8 1.403(5) . ?
N4 H4 0.8600 . ?
C1 C2 1.395(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.416(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(6) . ?
C4 C9 1.416(5) . ?
C5 C6 1.353(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.429(6) . ?
C10 C11 1.520(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.385(6) . ?
C12 C17 1.386(6) . ?
C13 C14 1.360(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.481(6) . ?
C19 C20 1.496(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.379(6) . ?
C21 C22 1.379(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23 0.9300 . ?
C24 H24 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
O3 Zn1 O7 110.66(14) . . ?
O3 Zn1 O10 88.61(14) . . ?
O7 Zn1 O10 84.06(17) . . ?
O3 Zn1 N3 97.46(12) . . ?
O7 Zn1 N3 96.49(15) . . ?
O10 Zn1 N3 173.25(14) . . ?
O3 Zn1 O4 99.43(13) . . ?
O7 Zn1 O4 147.07(14) . . ?
O10 Zn1 O4 83.59(16) . . ?
N3 Zn1 O4 92.45(14) . . ?
O3 Zn1 O5 156.78(14) . . ?
O7 Zn1 O5 91.48(14) . . ?
O10 Zn1 O5 86.77(15) . . ?
N3 Zn1 O5 86.49(13) . . ?
O4 Zn1 O5 57.45(13) . . ?
C12 O2 C11 120.4(3) . . ?
C18 O3 Zn1 128.9(3) . . ?
N5 O4 Zn1 94.1(3) . . ?
N5 O5 Zn1 92.8(3) . . ?
N6 O7 Zn1 120.8(3) . . ?
Zn1 O10 H10W 109.4 . . ?
Zn1 O10 H11W 113(4) . . ?
H10W O10 H11W 131.6 . . ?
C1 N1 C9 117.8(4) . . ?
C18 N2 C19 122.3(4) . . ?
C18 N2 H9 118.9 . . ?
C19 N2 H9 118.9 . . ?
C24 N3 C20 118.2(4) . . ?
C24 N3 Zn1 116.1(3) . . ?
C20 N3 Zn1 124.9(3) . . ?
C10 N4 C8 127.1(4) . . ?
C10 N4 H4 116.5 . . ?
C8 N4 H4 116.5 . . ?
O6 N5 O4 122.8(5) . . ?
O6 N5 O5 121.6(5) . . ?
O4 N5 O5 115.6(4) . . ?
O8 N6 O9 120.9(5) . . ?
O8 N6 O7 120.9(4) . . ?
O9 N6 O7 118.2(5) . . ?
N1 C1 C2 124.4(4) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 123.1(4) . . ?
C5 C4 C9 119.5(4) . . ?
C3 C4 C9 117.4(4) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 N4 123.4(4) . . ?
C7 C8 C9 119.9(4) . . ?
N4 C8 C9 116.6(4) . . ?
N1 C9 C4 122.2(4) . . ?
N1 C9 C8 119.3(4) . . ?
C4 C9 C8 118.6(4) . . ?
O1 C10 N4 126.0(4) . . ?
O1 C10 C11 121.2(4) . . ?
N4 C10 C11 112.7(4) . . ?
O2 C11 C10 105.0(3) . . ?
O2 C11 H11A 110.8 . . ?
C10 C11 H11A 110.8 . . ?
O2 C11 H11B 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.8 . . ?
O2 C12 C13 123.3(4) . . ?
O2 C12 C17 115.8(4) . . ?
C13 C12 C17 120.8(4) . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C15 C16 C17 121.9(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C16 117.5(4) . . ?
C12 C17 C18 125.8(4) . . ?
C16 C17 C18 116.7(4) . . ?
O3 C18 N2 120.8(4) . . ?
O3 C18 C17 117.8(4) . . ?
N2 C18 C17 121.4(4) . . ?
N2 C19 C20 113.7(4) . . ?
N2 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N2 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N3 C20 C21 121.2(4) . . ?
N3 C20 C19 117.5(4) . . ?
C21 C20 C19 121.3(4) . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 118.9(5) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N3 C24 C23 123.1(5) . . ?
N3 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?

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
O7 Zn1 O3 C18 72.1(4) . . . . ?
O10 Zn1 O3 C18 155.3(4) . . . . ?
N3 Zn1 O3 C18 -27.7(4) . . . . ?
O4 Zn1 O3 C18 -121.5(4) . . . . ?
O5 Zn1 O3 C18 -126.3(4) . . . . ?
O3 Zn1 O4 N5 -176.4(2) . . . . ?
O7 Zn1 O4 N5 -20.3(4) . . . . ?
O10 Zn1 O4 N5 -88.9(3) . . . . ?
N3 Zn1 O4 N5 85.6(3) . . . . ?
O5 Zn1 O4 N5 1.4(2) . . . . ?
O3 Zn1 O5 N5 4.3(5) . . . . ?
O7 Zn1 O5 N5 167.1(3) . . . . ?
O10 Zn1 O5 N5 83.1(3) . . . . ?
N3 Zn1 O5 N5 -96.5(3) . . . . ?
O4 Zn1 O5 N5 -1.4(2) . . . . ?
O3 Zn1 O7 N6 -40.2(4) . . . . ?
O10 Zn1 O7 N6 -126.5(4) . . . . ?
N3 Zn1 O7 N6 60.3(4) . . . . ?
O4 Zn1 O7 N6 165.1(3) . . . . ?
O5 Zn1 O7 N6 146.9(4) . . . . ?
O3 Zn1 N3 C24 156.6(3) . . . . ?
O7 Zn1 N3 C24 44.7(3) . . . . ?
O10 Zn1 N3 C24 -49.6(15) . . . . ?
O4 Zn1 N3 C24 -103.6(3) . . . . ?
O5 Zn1 N3 C24 -46.4(3) . . . . ?
O3 Zn1 N3 C20 -34.0(3) . . . . ?
O7 Zn1 N3 C20 -145.9(3) . . . . ?
O10 Zn1 N3 C20 119.8(13) . . . . ?
O4 Zn1 N3 C20 65.8(3) . . . . ?
O5 Zn1 N3 C20 123.0(3) . . . . ?
Zn1 O4 N5 O6 179.0(4) . . . . ?
Zn1 O4 N5 O5 -2.3(4) . . . . ?
Zn1 O5 N5 O6 -179.0(4) . . . . ?
Zn1 O5 N5 O4 2.2(4) . . . . ?
Zn1 O7 N6 O8 1.1(7) . . . . ?
Zn1 O7 N6 O9 -176.2(5) . . . . ?
C9 N1 C1 C2 0.2(6) . . . . ?
N1 C1 C2 C3 -0.6(7) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 -179.9(4) . . . . ?
C2 C3 C4 C9 0.7(6) . . . . ?
C3 C4 C5 C6 -178.8(4) . . . . ?
C9 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C6 C7 C8 N4 -179.4(4) . . . . ?
C6 C7 C8 C9 1.9(6) . . . . ?
C10 N4 C8 C7 15.6(7) . . . . ?
C10 N4 C8 C9 -165.7(4) . . . . ?
C1 N1 C9 C4 0.7(6) . . . . ?
C1 N1 C9 C8 -179.8(4) . . . . ?
C5 C4 C9 N1 179.4(4) . . . . ?
C3 C4 C9 N1 -1.1(6) . . . . ?
C5 C4 C9 C8 -0.1(6) . . . . ?
C3 C4 C9 C8 179.4(4) . . . . ?
C7 C8 C9 N1 179.3(4) . . . . ?
N4 C8 C9 N1 0.5(6) . . . . ?
C7 C8 C9 C4 -1.2(6) . . . . ?
N4 C8 C9 C4 180.0(4) . . . . ?
C8 N4 C10 O1 -3.9(7) . . . . ?
C8 N4 C10 C11 176.9(4) . . . . ?
C12 O2 C11 C10 -165.4(4) . . . . ?
O1 C10 C11 O2 1.3(6) . . . . ?
N4 C10 C11 O2 -179.5(3) . . . . ?
C11 O2 C12 C13 -22.1(6) . . . . ?
C11 O2 C12 C17 159.7(4) . . . . ?
O2 C12 C13 C14 -179.3(4) . . . . ?
C17 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C14 C15 C16 C17 -2.2(8) . . . . ?
O2 C12 C17 C16 177.7(4) . . . . ?
C13 C12 C17 C16 -0.6(6) . . . . ?
O2 C12 C17 C18 -4.3(6) . . . . ?
C13 C12 C17 C18 177.5(4) . . . . ?
C15 C16 C17 C12 2.3(7) . . . . ?
C15 C16 C17 C18 -175.9(4) . . . . ?
Zn1 O3 C18 N2 58.8(5) . . . . ?
Zn1 O3 C18 C17 -123.6(3) . . . . ?
C19 N2 C18 O3 4.4(6) . . . . ?
C19 N2 C18 C17 -173.1(4) . . . . ?
C12 C17 C18 O3 -174.8(4) . . . . ?
C16 C17 C18 O3 3.2(6) . . . . ?
C12 C17 C18 N2 2.7(6) . . . . ?
C16 C17 C18 N2 -179.3(4) . . . . ?
C18 N2 C19 C20 -91.0(5) . . . . ?
C24 N3 C20 C21 3.3(6) . . . . ?
Zn1 N3 C20 C21 -165.8(3) . . . . ?
C24 N3 C20 C19 -176.4(4) . . . . ?
Zn1 N3 C20 C19 14.5(5) . . . . ?
N2 C19 C20 N3 64.0(5) . . . . ?
N2 C19 C20 C21 -115.8(4) . . . . ?
N3 C20 C21 C22 -2.3(7) . . . . ?
C19 C20 C21 C22 177.4(4) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C21 C22 C23 C24 2.4(8) . . . . ?
C20 N3 C24 C23 -1.6(7) . . . . ?
Zn1 N3 C24 C23 168.5(4) . . . . ?
C22 C23 C24 N3 -1.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 942963'