# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  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
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data_ye128sadp-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H92 Co3 N20 O2'
_chemical_formula_weight         2167.05

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'
Co Co 0.3494 0.9721 '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                   11.898(2)
_cell_length_b                   14.656(3)
_cell_length_c                   16.595(3)
_cell_angle_alpha                90.03(3)
_cell_angle_beta                 104.37(3)
_cell_angle_gamma                98.74(3)
_cell_volume                     2768.5(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    11909
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      27.6

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1121
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8383
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(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 APEX 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            14201
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9458
_reflns_number_gt                6029
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 

 All bond lengths of a DMF solvent molecule were fixed, and all DMF atoms 
 were refined isotropically. The N---C bond lengths were refined with N---C 
 restraints (1.54 \%A) and the C---O bond lengths were refined with
 C---O restraints (1.25 \%A). 

 Two phenyl rings involving C126-C131 and C216-C221 were fixed as a 
 hexagon by using AFIX 66.

 H atoms bonded to C atoms were placed in calculated positions with C---H
 distances of 0.93 \%A for aromatic C atoms. They were included in the 
 refinement in riding-motion approximation with <i>U</i>~iso~(H) = 
 1.2<i>U</i>~eq~(C). The positions of C---H atoms of the amide were 
 refined with C---H restraints (0.93 \%A) and <i>U</i>~iso~(H) 
 =1.2<i>U</i>~eq~(C). The positions of C---H atoms of the methyl groups
 were refined with C---H restraints (0.96 and 0.9641 \%A) and <i>U</i>~iso~(H) 
 =1.5<i>U</i>~eq~(C). 
;

_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^)+(0.1224P)^2^+0.0000P] 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         9458
_refine_ls_number_parameters     734
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1826
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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
Co1 Co 0.89262(5) 0.56473(4) 0.85642(4) 0.0218(2) Uani 1 1 d . . .
Co2 Co 0.5000 1.0000 0.5000 0.0194(2) Uani 1 2 d S . .
N11 N 0.9075(3) 0.6022(2) 0.9733(2) 0.0234(9) Uani 1 1 d . . .
N12 N 1.0019(3) 0.6764(3) 0.8449(2) 0.0256(9) Uani 1 1 d . . .
N13 N 0.9010(3) 0.5176(2) 0.7472(2) 0.0224(8) Uani 1 1 d . . .
N14 N 0.7874(3) 0.4512(3) 0.8682(2) 0.0268(9) Uani 1 1 d . . .
N15 N 1.2288(6) 0.9910(3) 1.1354(3) 0.0589(15) Uani 1 1 d . . .
N16 N 0.3888(4) 0.8747(3) 0.4211(2) 0.0281(9) Uani 1 1 d . . .
N21 N 0.4607(3) 0.9542(2) 0.6052(2) 0.0237(9) Uani 1 1 d . . .
N22 N 0.3683(3) 1.0700(2) 0.4786(2) 0.0231(9) Uani 1 1 d . . .
N23 N 0.7498(3) 0.6405(3) 0.8024(2) 0.0247(9) Uani 1 1 d . . .
C11 C 0.8508(4) 0.5575(3) 1.0283(3) 0.0264(11) Uani 1 1 d . . .
C12 C 0.8945(4) 0.6024(3) 1.1101(3) 0.0303(11) Uani 1 1 d . . .
H12 H 0.8713 0.5840 1.1579 0.036 Uiso 1 1 calc R . .
C13 C 0.9741(4) 0.6749(3) 1.1043(3) 0.0272(11) Uani 1 1 d . . .
H13 H 1.0173 0.7165 1.1472 0.033 Uiso 1 1 calc R . .
C14 C 0.9802(4) 0.6765(3) 1.0190(3) 0.0259(11) Uani 1 1 d . . .
C15 C 1.0440(4) 0.7490(3) 0.9857(3) 0.0278(11) Uani 1 1 d . . .
C16 C 1.0460(4) 0.7496(3) 0.9018(3) 0.0267(11) Uani 1 1 d . . .
C17 C 1.0941(5) 0.8279(3) 0.8626(3) 0.0363(13) Uani 1 1 d . . .
H17 H 1.1278 0.8856 0.8879 0.044 Uiso 1 1 calc R . .
C18 C 1.0818(5) 0.8029(4) 0.7830(3) 0.0389(13) Uani 1 1 d . . .
H18 H 1.1048 0.8401 0.7427 0.047 Uiso 1 1 calc R . .
C19 C 1.0269(4) 0.7090(3) 0.7713(3) 0.0302(11) Uani 1 1 d . . .
C110 C 1.0104(4) 0.6534(3) 0.6985(3) 0.0292(11) Uani 1 1 d . . .
C111 C 0.9595(4) 0.5620(3) 0.6921(3) 0.0272(11) Uani 1 1 d . . .
C112 C 0.9556(5) 0.4995(4) 0.6242(3) 0.0349(12) Uani 1 1 d . . .
H112 H 0.9908 0.5123 0.5805 0.042 Uiso 1 1 calc R . .
C113 C 0.8914(5) 0.4193(4) 0.6358(3) 0.0364(13) Uani 1 1 d . . .
H113 H 0.8742 0.3660 0.6016 0.044 Uiso 1 1 calc R . .
C114 C 0.8545(4) 0.4309(3) 0.7104(3) 0.0261(11) Uani 1 1 d . . .
C115 C 0.7729(4) 0.3675(3) 0.7374(3) 0.0276(11) Uani 1 1 d . . .
C116 C 0.7387(4) 0.3812(3) 0.8105(3) 0.0249(10) Uani 1 1 d . . .
C117 C 0.6442(5) 0.3220(3) 0.8345(3) 0.0336(12) Uani 1 1 d . . .
H117 H 0.5961 0.2708 0.8044 0.040 Uiso 1 1 calc R . .
C118 C 0.6401(5) 0.3555(3) 0.9084(3) 0.0335(12) Uani 1 1 d . . .
H118 H 0.5878 0.3322 0.9395 0.040 Uiso 1 1 calc R . .
C119 C 0.7304(4) 0.4336(3) 0.9308(3) 0.0266(11) Uani 1 1 d . . .
C120 C 0.7602(4) 0.4819(3) 1.0072(3) 0.0279(11) Uani 1 1 d . . .
C121 C 1.1069(5) 0.8318(3) 1.0389(3) 0.0322(12) Uani 1 1 d . . .
C122 C 1.0501(6) 0.8906(4) 1.0732(4) 0.0474(15) Uani 1 1 d . . .
H122 H 0.9690 0.8778 1.0650 0.057 Uiso 1 1 calc R . .
C123 C 1.1119(7) 0.9673(4) 1.1190(4) 0.0602(19) Uani 1 1 d . . .
H123 H 1.0702 1.0058 1.1404 0.072 Uiso 1 1 calc R . .
C124 C 1.2841(6) 0.9341(4) 1.1037(4) 0.0540(16) Uani 1 1 d . . .
H124 H 1.3656 0.9478 1.1147 0.065 Uiso 1 1 calc R . .
C125 C 1.2291(5) 0.8557(4) 1.0553(3) 0.0396(13) Uani 1 1 d . . .
H125 H 1.2728 0.8189 1.0338 0.047 Uiso 1 1 calc R . .
C126 C 1.0495(3) 0.6958(2) 0.62534(17) 0.0338(12) Uani 1 1 d G . .
C127 C 1.1653(3) 0.7371(3) 0.63408(19) 0.0574(18) Uani 1 1 d G . .
H127 H 1.2200 0.7367 0.6849 0.069 Uiso 1 1 calc R . .
C128 C 1.1992(3) 0.7787(3) 0.5668(3) 0.067(2) Uani 1 1 d G . .
H128 H 1.2767 0.8063 0.5727 0.080 Uiso 1 1 calc R . .
C129 C 1.1173(4) 0.7792(3) 0.4908(2) 0.060(2) Uani 1 1 d G . .
H129 H 1.1401 0.8071 0.4458 0.072 Uiso 1 1 calc R . .
C130 C 1.0015(3) 0.7380(3) 0.48205(17) 0.0526(17) Uani 1 1 d G . .
H130 H 0.9468 0.7383 0.4312 0.063 Uiso 1 1 calc R . .
C131 C 0.9676(2) 0.6963(2) 0.5493(2) 0.0364(13) Uani 1 1 d G . .
H131 H 0.8901 0.6687 0.5435 0.044 Uiso 1 1 calc R . .
C132 C 0.7179(4) 0.2825(3) 0.6824(3) 0.0280(11) Uani 1 1 d . . .
C133 C 0.7303(4) 0.1942(3) 0.7086(3) 0.0290(11) Uani 1 1 d . . .
H133 H 0.7744 0.1858 0.7620 0.035 Uiso 1 1 calc R . .
C134 C 0.6778(4) 0.1189(3) 0.6561(3) 0.0272(11) Uani 1 1 d . . .
H134 H 0.6891 0.0605 0.6751 0.033 Uiso 1 1 calc R . .
C135 C 0.4023(5) 0.7897(3) 0.4457(3) 0.0326(12) Uani 1 1 d . . .
H135 H 0.4484 0.7832 0.4989 0.039 Uiso 1 1 calc R . .
C136 C 0.6484(5) 0.2893(3) 0.6032(3) 0.0325(12) Uani 1 1 d . . .
H136 H 0.6357 0.3470 0.5828 0.039 Uiso 1 1 calc R . .
C137 C 0.6956(4) 0.4479(3) 1.0710(3) 0.0266(11) Uani 1 1 d . . .
C138 C 0.7104(5) 0.3642(4) 1.1067(4) 0.0422(14) Uani 1 1 d . . .
H138 H 0.7659 0.3316 1.0946 0.051 Uiso 1 1 calc R . .
C139 C 0.6436(5) 0.3278(4) 1.1603(4) 0.0487(16) Uani 1 1 d . . .
H139 H 0.6526 0.2703 1.1825 0.058 Uiso 1 1 calc R . .
C140 C 0.5634(5) 0.3775(4) 1.1807(4) 0.0513(16) Uani 1 1 d . . .
H140 H 0.5204 0.3547 1.2182 0.062 Uiso 1 1 calc R . .
C141 C 0.5483(6) 0.4598(4) 1.1453(4) 0.0543(17) Uani 1 1 d . . .
H141 H 0.4923 0.4919 1.1572 0.065 Uiso 1 1 calc R . .
C142 C 0.6147(5) 0.4971(4) 1.0919(4) 0.0450(15) Uani 1 1 d . . .
H142 H 0.6052 0.5547 1.0700 0.054 Uiso 1 1 calc R . .
C21 C 0.3751(4) 0.9790(3) 0.6401(3) 0.0270(11) Uani 1 1 d . . .
C22 C 0.3799(4) 0.9365(3) 0.7185(3) 0.0299(11) Uani 1 1 d . . .
H22 H 0.3335 0.9446 0.7547 0.036 Uiso 1 1 calc R . .
C23 C 0.4645(4) 0.8824(3) 0.7297(3) 0.0280(11) Uani 1 1 d . . .
H23 H 0.4858 0.8448 0.7743 0.034 Uiso 1 1 calc R . .
C24 C 0.5153(4) 0.8941(3) 0.6597(3) 0.0221(10) Uani 1 1 d . . .
C25 C 0.6080(4) 0.8518(3) 0.6490(3) 0.0229(10) Uani 1 1 d . . .
C26 C 0.6643(4) 0.8717(3) 0.5852(3) 0.0265(11) Uani 1 1 d . . .
C27 C 0.2331(5) 1.1653(4) 0.4206(3) 0.0402(14) Uani 1 1 d . . .
H27 H 0.1942 1.2050 0.3841 0.048 Uiso 1 1 calc R . .
C28 C 0.2041(5) 1.1314(4) 0.4892(4) 0.0481(16) Uani 1 1 d . . .
H28 H 0.1406 1.1429 0.5089 0.058 Uiso 1 1 calc R . .
C29 C 0.2885(4) 1.0746(4) 0.5263(3) 0.0325(12) Uani 1 1 d . . .
C210 C 0.2935(4) 1.0345(3) 0.6029(3) 0.0315(12) Uani 1 1 d . . .
C211 C 0.6493(4) 0.7774(3) 0.7053(3) 0.0238(10) Uani 1 1 d . . .
C212 C 0.7051(4) 0.7956(3) 0.7889(3) 0.0253(11) Uani 1 1 d . . .
H212 H 0.7100 0.8534 0.8139 0.030 Uiso 1 1 calc R . .
C213 C 0.7539(4) 0.7247(3) 0.8346(3) 0.0281(11) Uani 1 1 d . . .
H213 H 0.7913 0.7370 0.8906 0.034 Uiso 1 1 calc R . .
C214 C 0.6885(4) 0.6221(3) 0.7232(3) 0.0250(10) Uani 1 1 d . . .
H214 H 0.6809 0.5627 0.7007 0.030 Uiso 1 1 calc R . .
C215 C 0.6356(4) 0.6876(3) 0.6732(3) 0.0265(11) Uani 1 1 d . . .
H215 H 0.5918 0.6716 0.6191 0.032 Uiso 1 1 calc R . .
C216 C 0.2053(3) 1.0570(3) 0.6482(2) 0.0417(14) Uani 1 1 d G . .
C217 C 0.0954(4) 1.0024(3) 0.6331(3) 0.067(2) Uani 1 1 d G . .
H217 H 0.0789 0.9494 0.5987 0.080 Uiso 1 1 calc R . .
C218 C 0.0103(3) 1.0269(4) 0.6694(3) 0.102(3) Uani 1 1 d G . .
H218 H -0.0632 0.9903 0.6593 0.122 Uiso 1 1 calc R . .
C219 C 0.0350(4) 1.1061(4) 0.7209(3) 0.088(3) Uani 1 1 d G . .
H219 H -0.0219 1.1225 0.7452 0.105 Uiso 1 1 calc R . .
C220 C 0.1449(5) 1.1607(3) 0.7360(3) 0.095(3) Uani 1 1 d G . .
H220 H 0.1614 1.2137 0.7704 0.114 Uiso 1 1 calc R . .
C221 C 0.2300(4) 1.1362(3) 0.6997(3) 0.081(3) Uani 1 1 d G . .
H221 H 0.3036 1.1727 0.7098 0.098 Uiso 1 1 calc R . .
O11S O 0.7354(12) 0.6412(9) 0.2683(8) 0.119(4) Uani 0.50 1 d PDU . .
C11S C 0.7452(12) 0.5740(10) 0.3145(8) 0.073(4) Uani 0.50 1 d PDU . .
H11S H 0.7978 0.5355 0.3076 0.088 Uiso 0.50 1 calc PR . .
N11S N 0.6781(8) 0.5490(5) 0.3817(6) 0.046(2) Uani 0.50 1 d PDU . .
C12S C 0.6970(14) 0.4508(7) 0.4083(10) 0.076(4) Uani 0.50 1 d PDU . .
H12A H 0.6434 0.4279 0.4410 0.114 Uiso 0.50 1 calc PR . .
H12B H 0.7763 0.4523 0.4408 0.114 Uiso 0.50 1 calc PR . .
H12C H 0.6832 0.4111 0.3597 0.114 Uiso 0.50 1 calc PR . .
C13S C 0.6031(14) 0.6264(10) 0.3768(12) 0.096(5) Uani 0.50 1 d PDU . .
H13A H 0.5936 0.6397 0.4312 0.145 Uiso 0.50 1 calc PR . .
H13B H 0.5274 0.6070 0.3394 0.145 Uiso 0.50 1 calc PR . .
H13C H 0.6415 0.6809 0.3568 0.145 Uiso 0.50 1 calc PR . .
O21S O 0.5226(13) 0.1057(10) 1.0507(9) 0.120(4) Uani 0.50 1 d PDU . .
C21S C 0.4681(15) 0.1730(13) 1.0399(9) 0.139(8) Uani 0.50 1 d PDU . .
H21S H 0.4814 0.2258 1.0742 0.166 Uiso 0.50 1 calc PR . .
N21S N 0.3740(8) 0.1492(6) 0.9575(6) 0.043(2) Uani 0.50 1 d PDU . .
C22S C 0.3204(12) 0.2389(7) 0.9479(9) 0.069(4) Uani 0.50 1 d PDU . .
H22A H 0.3643 0.2829 0.9915 0.104 Uiso 0.50 1 calc PR . .
H22B H 0.2402 0.2259 0.9514 0.104 Uiso 0.50 1 calc PR . .
H22C H 0.3232 0.2639 0.8949 0.104 Uiso 0.50 1 calc PR . .
C23S C 0.2977(17) 0.0593(10) 0.9155(12) 0.122(7) Uani 0.50 1 d PDU . .
H23A H 0.2240 0.0511 0.9305 0.183 Uiso 0.50 1 calc PR . .
H23B H 0.3376 0.0079 0.9336 0.183 Uiso 0.50 1 calc PR . .
H23C H 0.2838 0.0627 0.8561 0.183 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
Co1 0.0263(4) 0.0187(3) 0.0210(4) 0.0025(2) 0.0068(3) 0.0040(3)
Co2 0.0226(5) 0.0179(5) 0.0192(5) 0.0045(3) 0.0074(4) 0.0036(4)
N11 0.023(2) 0.021(2) 0.025(2) 0.0034(17) 0.0048(17) 0.0025(16)
N12 0.030(2) 0.025(2) 0.025(2) 0.0034(17) 0.0114(18) 0.0061(17)
N13 0.023(2) 0.021(2) 0.023(2) -0.0002(16) 0.0073(17) 0.0027(16)
N14 0.031(2) 0.023(2) 0.029(2) 0.0042(18) 0.0097(19) 0.0065(18)
N15 0.084(5) 0.032(3) 0.058(4) -0.005(2) 0.024(3) -0.010(3)
N16 0.038(2) 0.023(2) 0.022(2) 0.0056(17) 0.0069(19) 0.0034(18)
N21 0.027(2) 0.022(2) 0.024(2) 0.0056(16) 0.0099(17) 0.0054(17)
N22 0.027(2) 0.022(2) 0.021(2) 0.0055(16) 0.0096(17) 0.0021(16)
N23 0.030(2) 0.022(2) 0.025(2) 0.0037(17) 0.0114(18) 0.0064(17)
C11 0.029(3) 0.025(3) 0.028(3) 0.005(2) 0.009(2) 0.009(2)
C12 0.037(3) 0.031(3) 0.024(3) 0.005(2) 0.010(2) 0.002(2)
C13 0.031(3) 0.030(3) 0.019(2) 0.001(2) 0.004(2) 0.005(2)
C14 0.029(3) 0.024(3) 0.024(3) 0.001(2) 0.005(2) 0.009(2)
C15 0.028(3) 0.027(3) 0.028(3) 0.000(2) 0.004(2) 0.008(2)
C16 0.033(3) 0.022(3) 0.025(3) 0.001(2) 0.007(2) 0.005(2)
C17 0.046(3) 0.024(3) 0.039(3) -0.005(2) 0.016(3) -0.005(2)
C18 0.060(4) 0.030(3) 0.029(3) 0.001(2) 0.024(3) -0.007(3)
C19 0.033(3) 0.031(3) 0.029(3) 0.002(2) 0.014(2) 0.001(2)
C110 0.036(3) 0.030(3) 0.024(3) 0.001(2) 0.012(2) 0.002(2)
C111 0.030(3) 0.027(3) 0.026(3) -0.001(2) 0.009(2) 0.006(2)
C112 0.042(3) 0.035(3) 0.033(3) -0.001(2) 0.020(3) 0.004(2)
C113 0.044(3) 0.028(3) 0.041(3) -0.008(2) 0.020(3) 0.002(2)
C114 0.035(3) 0.022(3) 0.020(2) -0.001(2) 0.005(2) 0.006(2)
C115 0.032(3) 0.020(2) 0.031(3) 0.001(2) 0.008(2) 0.002(2)
C116 0.030(3) 0.021(2) 0.023(3) 0.001(2) 0.005(2) 0.006(2)
C117 0.040(3) 0.022(3) 0.039(3) 0.002(2) 0.014(3) -0.001(2)
C118 0.036(3) 0.024(3) 0.040(3) 0.003(2) 0.014(2) -0.003(2)
C119 0.031(3) 0.019(2) 0.029(3) 0.002(2) 0.006(2) 0.003(2)
C120 0.027(3) 0.023(3) 0.033(3) 0.007(2) 0.006(2) 0.005(2)
C121 0.049(3) 0.024(3) 0.025(3) 0.005(2) 0.013(2) 0.003(2)
C122 0.061(4) 0.034(3) 0.052(4) -0.005(3) 0.024(3) 0.005(3)
C123 0.095(6) 0.038(4) 0.056(4) -0.012(3) 0.034(4) 0.010(4)
C124 0.061(4) 0.035(3) 0.057(4) -0.001(3) 0.004(3) -0.002(3)
C125 0.042(3) 0.030(3) 0.041(3) -0.004(2) 0.002(3) 0.000(2)
C126 0.045(3) 0.025(3) 0.035(3) -0.005(2) 0.023(3) -0.006(2)
C127 0.060(4) 0.073(5) 0.033(3) -0.017(3) 0.022(3) -0.024(4)
C128 0.083(5) 0.073(5) 0.044(4) -0.022(3) 0.045(4) -0.036(4)
C129 0.101(6) 0.029(3) 0.070(5) 0.002(3) 0.066(5) 0.002(3)
C130 0.088(5) 0.051(4) 0.035(3) 0.008(3) 0.030(3) 0.036(4)
C131 0.048(3) 0.029(3) 0.037(3) 0.002(2) 0.019(3) 0.010(2)
C132 0.029(3) 0.032(3) 0.025(3) 0.002(2) 0.010(2) 0.005(2)
C133 0.038(3) 0.022(3) 0.027(3) 0.006(2) 0.010(2) 0.005(2)
C134 0.031(3) 0.021(3) 0.028(3) 0.001(2) 0.005(2) 0.003(2)
C135 0.041(3) 0.029(3) 0.026(3) 0.006(2) 0.005(2) 0.003(2)
C136 0.049(3) 0.018(3) 0.026(3) 0.004(2) 0.004(2) 0.001(2)
C137 0.023(3) 0.032(3) 0.026(3) 0.005(2) 0.009(2) 0.006(2)
C138 0.040(3) 0.038(3) 0.057(4) 0.017(3) 0.026(3) 0.011(3)
C139 0.051(4) 0.050(4) 0.053(4) 0.028(3) 0.025(3) 0.012(3)
C140 0.044(4) 0.063(4) 0.052(4) 0.010(3) 0.028(3) -0.003(3)
C141 0.061(4) 0.059(4) 0.057(4) 0.007(3) 0.032(3) 0.024(3)
C142 0.053(4) 0.042(3) 0.049(4) 0.007(3) 0.024(3) 0.015(3)
C21 0.037(3) 0.021(3) 0.026(3) 0.010(2) 0.013(2) 0.007(2)
C22 0.038(3) 0.034(3) 0.025(3) 0.008(2) 0.017(2) 0.015(2)
C23 0.039(3) 0.025(3) 0.022(3) 0.008(2) 0.012(2) 0.006(2)
C24 0.028(3) 0.016(2) 0.022(2) 0.0044(18) 0.006(2) 0.0028(19)
C25 0.029(3) 0.018(2) 0.021(2) 0.0039(19) 0.006(2) 0.0009(19)
C26 0.027(3) 0.024(3) 0.030(3) 0.006(2) 0.009(2) 0.006(2)
C27 0.046(3) 0.049(3) 0.040(3) 0.020(3) 0.024(3) 0.030(3)
C28 0.051(4) 0.060(4) 0.056(4) 0.034(3) 0.040(3) 0.036(3)
C29 0.035(3) 0.041(3) 0.030(3) 0.014(2) 0.018(2) 0.015(2)
C210 0.036(3) 0.031(3) 0.033(3) 0.012(2) 0.015(2) 0.013(2)
C211 0.026(3) 0.021(2) 0.027(3) 0.009(2) 0.011(2) 0.005(2)
C212 0.035(3) 0.013(2) 0.028(3) 0.0020(19) 0.007(2) 0.004(2)
C213 0.034(3) 0.028(3) 0.023(3) 0.000(2) 0.007(2) 0.007(2)
C214 0.027(3) 0.024(3) 0.024(3) -0.002(2) 0.006(2) 0.006(2)
C215 0.031(3) 0.024(3) 0.023(3) 0.001(2) 0.003(2) 0.005(2)
C216 0.047(4) 0.056(4) 0.036(3) 0.028(3) 0.024(3) 0.029(3)
C217 0.050(4) 0.104(6) 0.056(4) -0.001(4) 0.030(3) 0.015(4)
C218 0.043(4) 0.201(11) 0.073(6) -0.004(6) 0.031(4) 0.029(6)
C219 0.081(6) 0.150(9) 0.067(5) 0.046(5) 0.052(5) 0.066(6)
C220 0.141(9) 0.090(6) 0.097(7) 0.012(5) 0.083(7) 0.062(6)
C221 0.108(6) 0.066(5) 0.104(6) 0.002(4) 0.081(6) 0.027(4)
O11S 0.119(5) 0.119(5) 0.118(5) 0.004(2) 0.030(2) 0.017(2)
C11S 0.073(4) 0.073(4) 0.074(4) 0.0027(10) 0.0182(14) 0.0114(12)
N11S 0.046(3) 0.045(3) 0.047(3) 0.0022(10) 0.0085(11) 0.0071(11)
C12S 0.076(5) 0.075(5) 0.075(5) 0.003(2) 0.017(2) 0.012(2)
C13S 0.097(6) 0.098(6) 0.096(6) 0.003(2) 0.026(2) 0.015(2)
O21S 0.120(5) 0.120(5) 0.120(5) 0.004(2) 0.030(2) 0.020(2)
C21S 0.139(8) 0.139(8) 0.139(8) 0.0059(11) 0.035(2) 0.0216(16)
N21S 0.042(2) 0.044(2) 0.043(2) 0.0016(10) 0.0112(11) 0.0070(11)
C22S 0.069(4) 0.069(4) 0.070(4) 0.001(2) 0.018(2) 0.010(2)
C23S 0.122(7) 0.121(7) 0.122(7) 0.004(2) 0.029(3) 0.021(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
Co1 N14 1.965(4) . ?
Co1 N13 1.970(4) . ?
Co1 N12 1.970(4) . ?
Co1 N11 1.974(4) . ?
Co1 N23 2.178(4) . ?
Co2 N22 1.962(4) 2_676 ?
Co2 N22 1.962(4) . ?
Co2 N21 2.007(4) . ?
Co2 N21 2.007(4) 2_676 ?
Co2 N16 2.288(4) 2_676 ?
Co2 N16 2.288(4) . ?
N11 C11 1.374(6) . ?
N11 C14 1.377(6) . ?
N12 C16 1.379(6) . ?
N12 C19 1.395(6) . ?
N13 C114 1.382(6) . ?
N13 C111 1.387(6) . ?
N14 C116 1.361(6) . ?
N14 C119 1.379(6) . ?
N15 C124 1.321(8) . ?
N15 C123 1.339(9) . ?
N16 C135 1.332(6) . ?
N16 C134 1.341(6) 2_666 ?
N21 C24 1.378(6) . ?
N21 C21 1.382(6) . ?
N22 C26 1.377(6) 2_676 ?
N22 C29 1.388(6) . ?
N23 C213 1.334(6) . ?
N23 C214 1.340(6) . ?
C11 C120 1.401(7) . ?
C11 C12 1.446(7) . ?
C12 C13 1.333(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.437(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.404(7) . ?
C15 C16 1.399(7) . ?
C15 C121 1.486(7) . ?
C16 C17 1.434(7) . ?
C17 C18 1.337(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.422(7) . ?
C18 H18 0.9300 . ?
C19 C110 1.412(7) . ?
C110 C111 1.376(7) . ?
C110 C126 1.507(5) . ?
C111 C112 1.440(7) . ?
C112 C113 1.343(7) . ?
C112 H112 0.9300 . ?
C113 C114 1.431(7) . ?
C113 H113 0.9300 . ?
C114 C115 1.396(7) . ?
C115 C116 1.396(7) . ?
C115 C132 1.505(7) . ?
C116 C117 1.450(7) . ?
C117 C118 1.337(7) . ?
C117 H117 0.9300 . ?
C118 C119 1.425(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.391(7) . ?
C120 C137 1.499(6) . ?
C121 C122 1.374(7) . ?
C121 C125 1.399(8) . ?
C122 C123 1.362(9) . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C124 C125 1.380(8) . ?
C124 H124 0.9300 . ?
C125 H125 0.9300 . ?
C126 C127 1.3900 . ?
C126 C131 1.3900 . ?
C127 C128 1.3900 . ?
C127 H127 0.9300 . ?
C128 C129 1.3900 . ?
C128 H128 0.9300 . ?
C129 C130 1.3900 . ?
C129 H129 0.9300 . ?
C130 C131 1.3900 . ?
C130 H130 0.9300 . ?
C131 H131 0.9300 . ?
C132 C136 1.382(7) . ?
C132 C133 1.383(6) . ?
C133 C134 1.373(7) . ?
C133 H133 0.9300 . ?
C134 N16 1.341(6) 2_666 ?
C134 H134 0.9300 . ?
C135 C136 1.381(7) 2_666 ?
C135 H135 0.9300 . ?
C136 C135 1.381(7) 2_666 ?
C136 H136 0.9300 . ?
C137 C138 1.378(7) . ?
C137 C142 1.395(7) . ?
C138 C139 1.391(7) . ?
C138 H138 0.9300 . ?
C139 C140 1.389(8) . ?
C139 H139 0.9300 . ?
C140 C141 1.360(8) . ?
C140 H140 0.9300 . ?
C141 C142 1.388(8) . ?
C141 H141 0.9300 . ?
C142 H142 0.9300 . ?
C21 C210 1.389(7) . ?
C21 C22 1.434(6) . ?
C22 C23 1.351(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.436(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(6) . ?
C25 C26 1.395(6) . ?
C25 C211 1.496(6) . ?
C26 N22 1.377(6) 2_676 ?
C26 C27 1.433(7) 2_676 ?
C27 C28 1.343(7) . ?
C27 C26 1.433(7) 2_676 ?
C27 H27 0.9300 . ?
C28 C29 1.424(7) . ?
C28 H28 0.9300 . ?
C29 C210 1.393(7) . ?
C210 C216 1.507(5) . ?
C211 C212 1.388(7) . ?
C211 C215 1.389(6) . ?
C212 C213 1.399(6) . ?
C212 H212 0.9300 . ?
C213 H213 0.9300 . ?
C214 C215 1.389(6) . ?
C214 H214 0.9300 . ?
C215 H215 0.9300 . ?
C216 C217 1.3900 . ?
C216 C221 1.3900 . ?
C217 C218 1.3900 . ?
C217 H217 0.9300 . ?
C218 C219 1.3900 . ?
C218 H218 0.9300 . ?
C219 C220 1.3900 . ?
C219 H219 0.9300 . ?
C220 C221 1.3900 . ?
C220 H220 0.9300 . ?
C221 H221 0.9300 . ?
O11S C11S 1.250(2) . ?
C11S N11S 1.539(2) . ?
C11S H11S 0.9300 . ?
N11S C13S 1.537(2) . ?
N11S C12S 1.538(2) . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
C13S H13A 0.9600 . ?
C13S H13B 0.9600 . ?
C13S H13C 0.9600 . ?
O21S C21S 1.250(2) . ?
C21S N21S 1.539(2) . ?
C21S H21S 0.9300 . ?
N21S C22S 1.538(2) . ?
N21S C23S 1.539(2) . ?
C22S H22A 0.9600 . ?
C22S H22B 0.9600 . ?
C22S H22C 0.9600 . ?
C23S H23A 0.9641 . ?
C23S H23B 0.9641 . ?
C23S H23C 0.9641 . ?

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
N14 Co1 N13 90.08(16) . . ?
N14 Co1 N12 178.29(16) . . ?
N13 Co1 N12 89.28(16) . . ?
N14 Co1 N11 90.13(16) . . ?
N13 Co1 N11 170.44(15) . . ?
N12 Co1 N11 90.23(16) . . ?
N14 Co1 N23 94.17(15) . . ?
N13 Co1 N23 93.34(15) . . ?
N12 Co1 N23 87.45(15) . . ?
N11 Co1 N23 96.17(15) . . ?
N22 Co2 N22 179.998(1) 2_676 . ?
N22 Co2 N21 89.61(15) 2_676 . ?
N22 Co2 N21 90.40(15) . . ?
N22 Co2 N21 90.39(15) 2_676 2_676 ?
N22 Co2 N21 89.61(15) . 2_676 ?
N21 Co2 N21 179.998(1) . 2_676 ?
N22 Co2 N16 92.58(15) 2_676 2_676 ?
N22 Co2 N16 87.42(15) . 2_676 ?
N21 Co2 N16 86.53(15) . 2_676 ?
N21 Co2 N16 93.47(15) 2_676 2_676 ?
N22 Co2 N16 87.42(15) 2_676 . ?
N22 Co2 N16 92.58(15) . . ?
N21 Co2 N16 93.47(15) . . ?
N21 Co2 N16 86.53(15) 2_676 . ?
N16 Co2 N16 180.000(1) 2_676 . ?
C11 N11 C14 104.6(4) . . ?
C11 N11 Co1 127.5(3) . . ?
C14 N11 Co1 127.9(3) . . ?
C16 N12 C19 104.5(4) . . ?
C16 N12 Co1 127.0(3) . . ?
C19 N12 Co1 126.8(3) . . ?
C114 N13 C111 104.7(4) . . ?
C114 N13 Co1 127.5(3) . . ?
C111 N13 Co1 127.8(3) . . ?
C116 N14 C119 104.7(4) . . ?
C116 N14 Co1 127.6(3) . . ?
C119 N14 Co1 126.7(3) . . ?
C124 N15 C123 115.5(5) . . ?
C135 N16 C134 116.2(4) . 2_666 ?
C135 N16 Co2 119.9(3) . . ?
C134 N16 Co2 123.0(3) 2_666 . ?
C24 N21 C21 105.1(4) . . ?
C24 N21 Co2 127.8(3) . . ?
C21 N21 Co2 127.1(3) . . ?
C26 N22 C29 103.9(4) 2_676 . ?
C26 N22 Co2 128.4(3) 2_676 . ?
C29 N22 Co2 127.7(3) . . ?
C213 N23 C214 117.2(4) . . ?
C213 N23 Co1 117.8(3) . . ?
C214 N23 Co1 119.9(3) . . ?
N11 C11 C120 124.8(4) . . ?
N11 C11 C12 110.2(4) . . ?
C120 C11 C12 124.9(4) . . ?
C13 C12 C11 107.4(4) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 106.7(4) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N11 C14 C15 124.9(4) . . ?
N11 C14 C13 111.0(4) . . ?
C15 C14 C13 123.9(4) . . ?
C16 C15 C14 122.6(4) . . ?
C16 C15 C121 117.2(4) . . ?
C14 C15 C121 120.1(4) . . ?
N12 C16 C15 125.6(4) . . ?
N12 C16 C17 110.2(4) . . ?
C15 C16 C17 124.2(4) . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.2 . . ?
C17 C18 C19 107.4(4) . . ?
C17 C18 H18 126.3 . . ?
C19 C18 H18 126.3 . . ?
N12 C19 C110 124.2(4) . . ?
N12 C19 C18 110.4(4) . . ?
C110 C19 C18 125.2(4) . . ?
C111 C110 C19 122.2(4) . . ?
C111 C110 C126 119.0(4) . . ?
C19 C110 C126 118.8(4) . . ?
C110 C111 N13 125.8(4) . . ?
C110 C111 C112 124.1(4) . . ?
N13 C111 C112 110.1(4) . . ?
C113 C112 C111 107.1(5) . . ?
C113 C112 H112 126.4 . . ?
C111 C112 H112 126.4 . . ?
C112 C113 C114 107.3(4) . . ?
C112 C113 H113 126.4 . . ?
C114 C113 H113 126.4 . . ?
N13 C114 C115 124.5(4) . . ?
N13 C114 C113 110.6(4) . . ?
C115 C114 C113 124.5(4) . . ?
C116 C115 C114 123.0(4) . . ?
C116 C115 C132 119.7(4) . . ?
C114 C115 C132 117.2(4) . . ?
N14 C116 C115 125.4(4) . . ?
N14 C116 C117 110.7(4) . . ?
C115 C116 C117 123.8(4) . . ?
C118 C117 C116 106.3(5) . . ?
C118 C117 H117 126.9 . . ?
C116 C117 H117 126.9 . . ?
C117 C118 C119 107.4(4) . . ?
C117 C118 H118 126.3 . . ?
C119 C118 H118 126.3 . . ?
N14 C119 C120 125.1(4) . . ?
N14 C119 C118 110.7(4) . . ?
C120 C119 C118 124.1(4) . . ?
C119 C120 C11 123.0(4) . . ?
C119 C120 C137 117.9(4) . . ?
C11 C120 C137 119.0(4) . . ?
C122 C121 C125 115.9(5) . . ?
C122 C121 C15 122.9(5) . . ?
C125 C121 C15 121.2(5) . . ?
C123 C122 C121 120.4(6) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
N15 C123 C122 124.4(6) . . ?
N15 C123 H123 117.8 . . ?
C122 C123 H123 117.8 . . ?
N15 C124 C125 124.3(6) . . ?
N15 C124 H124 117.9 . . ?
C125 C124 H124 117.9 . . ?
C124 C125 C121 119.4(5) . . ?
C124 C125 H125 120.3 . . ?
C121 C125 H125 120.3 . . ?
C127 C126 C131 120.0 . . ?
C127 C126 C110 120.6(3) . . ?
C131 C126 C110 119.4(3) . . ?
C126 C127 C128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 H127 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 H128 120.0 . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 120.0 . . ?
C130 C131 C126 120.0 . . ?
C130 C131 H131 120.0 . . ?
C126 C131 H131 120.0 . . ?
C136 C132 C133 116.5(4) . . ?
C136 C132 C115 120.9(4) . . ?
C133 C132 C115 122.6(4) . . ?
C134 C133 C132 120.3(5) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
N16 C134 C133 123.4(4) 2_666 . ?
N16 C134 H134 118.3 2_666 . ?
C133 C134 H134 118.3 . . ?
N16 C135 C136 123.8(5) . 2_666 ?
N16 C135 H135 118.1 . . ?
C136 C135 H135 118.1 2_666 . ?
C135 C136 C132 119.8(4) 2_666 . ?
C135 C136 H136 120.1 2_666 . ?
C132 C136 H136 120.1 . . ?
C138 C137 C142 118.7(5) . . ?
C138 C137 C120 120.2(4) . . ?
C142 C137 C120 121.0(4) . . ?
C137 C138 C139 121.0(5) . . ?
C137 C138 H138 119.5 . . ?
C139 C138 H138 119.5 . . ?
C140 C139 C138 119.8(5) . . ?
C140 C139 H139 120.1 . . ?
C138 C139 H139 120.1 . . ?
C141 C140 C139 119.3(5) . . ?
C141 C140 H140 120.4 . . ?
C139 C140 H140 120.4 . . ?
C140 C141 C142 121.5(5) . . ?
C140 C141 H141 119.3 . . ?
C142 C141 H141 119.3 . . ?
C141 C142 C137 119.7(5) . . ?
C141 C142 H142 120.2 . . ?
C137 C142 H142 120.1 . . ?
N21 C21 C210 124.6(4) . . ?
N21 C21 C22 110.4(4) . . ?
C210 C21 C22 125.0(4) . . ?
C23 C22 C21 107.0(4) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 C24 107.0(4) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
N21 C24 C25 124.8(4) . . ?
N21 C24 C23 110.5(4) . . ?
C25 C24 C23 124.7(4) . . ?
C24 C25 C26 123.7(4) . . ?
C24 C25 C211 120.2(4) . . ?
C26 C25 C211 116.0(4) . . ?
N22 C26 C25 125.5(4) 2_676 . ?
N22 C26 C27 111.1(4) 2_676 2_676 ?
C25 C26 C27 123.4(4) . 2_676 ?
C28 C27 C26 106.7(4) . 2_676 ?
C28 C27 H27 126.7 . . ?
C26 C27 H27 126.7 2_676 . ?
C27 C28 C29 107.3(4) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
N22 C29 C210 125.2(4) . . ?
N22 C29 C28 110.9(4) . . ?
C210 C29 C28 123.8(4) . . ?
C21 C210 C29 124.7(4) . . ?
C21 C210 C216 119.2(4) . . ?
C29 C210 C216 116.1(4) . . ?
C212 C211 C215 118.3(4) . . ?
C212 C211 C25 121.9(4) . . ?
C215 C211 C25 119.8(4) . . ?
C211 C212 C213 118.2(4) . . ?
C211 C212 H212 120.9 . . ?
C213 C212 H212 120.9 . . ?
N23 C213 C212 123.8(4) . . ?
N23 C213 H213 118.1 . . ?
C212 C213 H213 118.1 . . ?
N23 C214 C215 123.1(4) . . ?
N23 C214 H214 118.4 . . ?
C215 C214 H214 118.5 . . ?
C211 C215 C214 119.1(4) . . ?
C211 C215 H215 120.5 . . ?
C214 C215 H215 120.5 . . ?
C217 C216 C221 120.0 . . ?
C217 C216 C210 119.6(3) . . ?
C221 C216 C210 120.2(3) . . ?
C218 C217 C216 120.0 . . ?
C218 C217 H217 120.0 . . ?
C216 C217 H217 120.0 . . ?
C219 C218 C217 120.0 . . ?
C219 C218 H218 120.0 . . ?
C217 C218 H218 120.0 . . ?
C218 C219 C220 120.0 . . ?
C218 C219 H219 120.0 . . ?
C220 C219 H219 120.0 . . ?
C219 C220 C221 120.0 . . ?
C219 C220 H220 120.0 . . ?
C221 C220 H220 120.0 . . ?
C220 C221 C216 120.0 . . ?
C220 C221 H221 120.0 . . ?
C216 C221 H221 120.0 . . ?
O11S C11S N11S 125.9(12) . . ?
O11S C11S H11S 117.0 . . ?
N11S C11S H11S 117.0 . . ?
C13S N11S C12S 147.8(11) . . ?
C13S N11S C11S 102.8(10) . . ?
C12S N11S C11S 107.3(9) . . ?
N11S C12S H12A 109.5 . . ?
N11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
N11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N11S C13S H13A 109.5 . . ?
N11S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
N11S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
O21S C21S N21S 104.8(12) . . ?
O21S C21S H21S 127.6 . . ?
N21S C21S H21S 127.6 . . ?
C22S N21S C21S 99.8(9) . . ?
C22S N21S C23S 118.7(12) . . ?
C21S N21S C23S 134.3(12) . . ?
N21S C22S H22A 109.5 . . ?
N21S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
N21S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N21S C23S H23A 110.0 . . ?
N21S C23S H23B 109.9 . . ?
H23A C23S H23B 109.1 . . ?
N21S C23S H23C 109.8 . . ?
H23A C23S H23C 109.1 . . ?
H23B C23S H23C 109.1 . . ?

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
N14 Co1 N11 C11 -3.6(4) . . . . ?
N12 Co1 N11 C11 178.0(4) . . . . ?
N23 Co1 N11 C11 90.6(4) . . . . ?
N14 Co1 N11 C14 173.5(4) . . . . ?
N12 Co1 N11 C14 -4.8(4) . . . . ?
N23 Co1 N11 C14 -92.3(4) . . . . ?
N13 Co1 N12 C16 -178.5(4) . . . . ?
N11 Co1 N12 C16 -8.0(4) . . . . ?
N23 Co1 N12 C16 88.1(4) . . . . ?
N13 Co1 N12 C19 19.2(4) . . . . ?
N11 Co1 N12 C19 -170.3(4) . . . . ?
N23 Co1 N12 C19 -74.2(4) . . . . ?
N14 Co1 N13 C114 -6.2(4) . . . . ?
N12 Co1 N13 C114 172.2(4) . . . . ?
N11 Co1 N13 C114 85.1(10) . . . . ?
N23 Co1 N13 C114 -100.4(4) . . . . ?
N14 Co1 N13 C111 177.2(4) . . . . ?
N12 Co1 N13 C111 -4.4(4) . . . . ?
N23 Co1 N13 C111 83.0(4) . . . . ?
N13 Co1 N14 C116 -6.7(4) . . . . ?
N11 Co1 N14 C116 -177.1(4) . . . . ?
N23 Co1 N14 C116 86.7(4) . . . . ?
N13 Co1 N14 C119 -173.8(4) . . . . ?
N11 Co1 N14 C119 15.8(4) . . . . ?
N23 Co1 N14 C119 -80.4(4) . . . . ?
N22 Co2 N16 C135 38.7(4) 2_676 . . . ?
N22 Co2 N16 C135 -141.3(4) . . . . ?
N21 Co2 N16 C135 -50.8(4) . . . . ?
N21 Co2 N16 C135 129.2(4) 2_676 . . . ?
N22 Co2 N16 C134 -130.7(4) 2_676 . . 2_666 ?
N22 Co2 N16 C134 49.3(4) . . . 2_666 ?
N21 Co2 N16 C134 139.8(4) . . . 2_666 ?
N21 Co2 N16 C134 -40.2(4) 2_676 . . 2_666 ?
N22 Co2 N21 C24 -2.1(4) 2_676 . . . ?
N22 Co2 N21 C24 177.9(4) . . . . ?
N16 Co2 N21 C24 -94.7(4) 2_676 . . . ?
N16 Co2 N21 C24 85.3(4) . . . . ?
N22 Co2 N21 C21 175.5(4) 2_676 . . . ?
N22 Co2 N21 C21 -4.5(4) . . . . ?
N16 Co2 N21 C21 82.9(4) 2_676 . . . ?
N16 Co2 N21 C21 -97.1(4) . . . . ?
N21 Co2 N22 C26 176.7(4) . . . 2_676 ?
N21 Co2 N22 C26 -3.3(4) 2_676 . . 2_676 ?
N16 Co2 N22 C26 90.2(4) 2_676 . . 2_676 ?
N16 Co2 N22 C26 -89.8(4) . . . 2_676 ?
N21 Co2 N22 C29 -0.9(4) . . . . ?
N21 Co2 N22 C29 179.1(4) 2_676 . . . ?
N16 Co2 N22 C29 -87.4(4) 2_676 . . . ?
N16 Co2 N22 C29 92.6(4) . . . . ?
N14 Co1 N23 C213 130.8(3) . . . . ?
N13 Co1 N23 C213 -138.9(3) . . . . ?
N12 Co1 N23 C213 -49.8(3) . . . . ?
N11 Co1 N23 C213 40.2(3) . . . . ?
N14 Co1 N23 C214 -75.0(4) . . . . ?
N13 Co1 N23 C214 15.3(3) . . . . ?
N12 Co1 N23 C214 104.5(3) . . . . ?
N11 Co1 N23 C214 -165.6(3) . . . . ?
C14 N11 C11 C120 174.1(4) . . . . ?
Co1 N11 C11 C120 -8.2(6) . . . . ?
C14 N11 C11 C12 -3.3(5) . . . . ?
Co1 N11 C11 C12 174.4(3) . . . . ?
N11 C11 C12 C13 1.8(5) . . . . ?
C120 C11 C12 C13 -175.6(4) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C11 N11 C14 C15 -171.1(4) . . . . ?
Co1 N11 C14 C15 11.3(7) . . . . ?
C11 N11 C14 C13 3.6(5) . . . . ?
Co1 N11 C14 C13 -174.1(3) . . . . ?
C12 C13 C14 N11 -2.6(5) . . . . ?
C12 C13 C14 C15 172.1(5) . . . . ?
N11 C14 C15 C16 -4.4(7) . . . . ?
C13 C14 C15 C16 -178.4(4) . . . . ?
N11 C14 C15 C121 171.8(4) . . . . ?
C13 C14 C15 C121 -2.2(7) . . . . ?
C19 N12 C16 C15 -178.4(5) . . . . ?
Co1 N12 C16 C15 16.2(7) . . . . ?
C19 N12 C16 C17 2.0(5) . . . . ?
Co1 N12 C16 C17 -163.4(3) . . . . ?
C14 C15 C16 N12 -9.8(7) . . . . ?
C121 C15 C16 N12 173.9(4) . . . . ?
C14 C15 C16 C17 169.7(5) . . . . ?
C121 C15 C16 C17 -6.6(7) . . . . ?
N12 C16 C17 C18 -1.0(6) . . . . ?
C15 C16 C17 C18 179.4(5) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C16 N12 C19 C110 171.9(5) . . . . ?
Co1 N12 C19 C110 -22.6(7) . . . . ?
C16 N12 C19 C18 -2.3(5) . . . . ?
Co1 N12 C19 C18 163.1(4) . . . . ?
C17 C18 C19 N12 1.8(6) . . . . ?
C17 C18 C19 C110 -172.4(5) . . . . ?
N12 C19 C110 C111 4.8(8) . . . . ?
C18 C19 C110 C111 178.1(5) . . . . ?
N12 C19 C110 C126 -175.5(4) . . . . ?
C18 C19 C110 C126 -2.1(8) . . . . ?
C19 C110 C111 N13 11.7(8) . . . . ?
C126 C110 C111 N13 -168.1(4) . . . . ?
C19 C110 C111 C112 -171.0(5) . . . . ?
C126 C110 C111 C112 9.3(7) . . . . ?
C114 N13 C111 C110 173.5(5) . . . . ?
Co1 N13 C111 C110 -9.3(7) . . . . ?
C114 N13 C111 C112 -4.2(5) . . . . ?
Co1 N13 C111 C112 173.0(3) . . . . ?
C110 C111 C112 C113 -175.2(5) . . . . ?
N13 C111 C112 C113 2.5(6) . . . . ?
C111 C112 C113 C114 0.2(6) . . . . ?
C111 N13 C114 C115 -169.3(4) . . . . ?
Co1 N13 C114 C115 13.5(7) . . . . ?
C111 N13 C114 C113 4.3(5) . . . . ?
Co1 N13 C114 C113 -172.9(3) . . . . ?
C112 C113 C114 N13 -2.9(6) . . . . ?
C112 C113 C114 C115 170.7(5) . . . . ?
N13 C114 C115 C116 -7.1(7) . . . . ?
C113 C114 C115 C116 -179.9(5) . . . . ?
N13 C114 C115 C132 170.9(4) . . . . ?
C113 C114 C115 C132 -1.9(7) . . . . ?
C119 N14 C116 C115 -176.7(4) . . . . ?
Co1 N14 C116 C115 13.9(7) . . . . ?
C119 N14 C116 C117 3.8(5) . . . . ?
Co1 N14 C116 C117 -165.5(3) . . . . ?
C114 C115 C116 N14 -7.1(8) . . . . ?
C132 C115 C116 N14 175.0(4) . . . . ?
C114 C115 C116 C117 172.3(5) . . . . ?
C132 C115 C116 C117 -5.7(7) . . . . ?
N14 C116 C117 C118 -2.2(6) . . . . ?
C115 C116 C117 C118 178.4(5) . . . . ?
C116 C117 C118 C119 -0.5(5) . . . . ?
C116 N14 C119 C120 172.7(4) . . . . ?
Co1 N14 C119 C120 -17.8(7) . . . . ?
C116 N14 C119 C118 -4.2(5) . . . . ?
Co1 N14 C119 C118 165.3(3) . . . . ?
C117 C118 C119 N14 2.9(6) . . . . ?
C117 C118 C119 C120 -174.0(5) . . . . ?
N14 C119 C120 C11 2.3(7) . . . . ?
C118 C119 C120 C11 178.8(5) . . . . ?
N14 C119 C120 C137 -174.5(4) . . . . ?
C118 C119 C120 C137 2.0(7) . . . . ?
N11 C11 C120 C119 11.2(7) . . . . ?
C12 C11 C120 C119 -171.9(5) . . . . ?
N11 C11 C120 C137 -172.0(4) . . . . ?
C12 C11 C120 C137 5.0(7) . . . . ?
C16 C15 C121 C122 113.0(6) . . . . ?
C14 C15 C121 C122 -63.4(7) . . . . ?
C16 C15 C121 C125 -65.4(6) . . . . ?
C14 C15 C121 C125 118.2(5) . . . . ?
C125 C121 C122 C123 0.9(8) . . . . ?
C15 C121 C122 C123 -177.7(5) . . . . ?
C124 N15 C123 C122 0.0(10) . . . . ?
C121 C122 C123 N15 -1.0(10) . . . . ?
C123 N15 C124 C125 1.2(9) . . . . ?
N15 C124 C125 C121 -1.3(9) . . . . ?
C122 C121 C125 C124 0.2(7) . . . . ?
C15 C121 C125 C124 178.8(5) . . . . ?
C111 C110 C126 C127 -123.5(4) . . . . ?
C19 C110 C126 C127 56.8(5) . . . . ?
C111 C110 C126 C131 58.8(5) . . . . ?
C19 C110 C126 C131 -121.0(4) . . . . ?
C131 C126 C127 C128 0.0 . . . . ?
C110 C126 C127 C128 -177.8(4) . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C126 0.0 . . . . ?
C127 C126 C131 C130 0.0 . . . . ?
C110 C126 C131 C130 177.8(4) . . . . ?
C116 C115 C132 C136 114.7(5) . . . . ?
C114 C115 C132 C136 -63.4(6) . . . . ?
C116 C115 C132 C133 -63.1(6) . . . . ?
C114 C115 C132 C133 118.9(5) . . . . ?
C136 C132 C133 C134 1.8(7) . . . . ?
C115 C132 C133 C134 179.7(4) . . . . ?
C132 C133 C134 N16 -1.3(7) . . . 2_666 ?
C134 N16 C135 C136 -0.4(7) 2_666 . . 2_666 ?
Co2 N16 C135 C136 -170.5(4) . . . 2_666 ?
C133 C132 C136 C135 -1.4(7) . . . 2_666 ?
C115 C132 C136 C135 -179.2(5) . . . 2_666 ?
C119 C120 C137 C138 67.2(7) . . . . ?
C11 C120 C137 C138 -109.8(6) . . . . ?
C119 C120 C137 C142 -109.0(6) . . . . ?
C11 C120 C137 C142 74.0(6) . . . . ?
C142 C137 C138 C139 2.0(9) . . . . ?
C120 C137 C138 C139 -174.3(5) . . . . ?
C137 C138 C139 C140 -2.2(10) . . . . ?
C138 C139 C140 C141 2.4(10) . . . . ?
C139 C140 C141 C142 -2.7(10) . . . . ?
C140 C141 C142 C137 2.6(10) . . . . ?
C138 C137 C142 C141 -2.2(9) . . . . ?
C120 C137 C142 C141 174.1(5) . . . . ?
C24 N21 C21 C210 -175.7(5) . . . . ?
Co2 N21 C21 C210 6.4(7) . . . . ?
C24 N21 C21 C22 2.2(5) . . . . ?
Co2 N21 C21 C22 -175.8(3) . . . . ?
N21 C21 C22 C23 -2.8(6) . . . . ?
C210 C21 C22 C23 175.0(5) . . . . ?
C21 C22 C23 C24 2.1(6) . . . . ?
C21 N21 C24 C25 -179.9(4) . . . . ?
Co2 N21 C24 C25 -2.0(7) . . . . ?
C21 N21 C24 C23 -0.9(5) . . . . ?
Co2 N21 C24 C23 177.1(3) . . . . ?
C22 C23 C24 N21 -0.9(6) . . . . ?
C22 C23 C24 C25 178.2(5) . . . . ?
N21 C24 C25 C26 6.1(8) . . . . ?
C23 C24 C25 C26 -172.8(5) . . . . ?
N21 C24 C25 C211 -171.1(4) . . . . ?
C23 C24 C25 C211 10.0(7) . . . . ?
C24 C25 C26 N22 -4.8(8) . . . 2_676 ?
C211 C25 C26 N22 172.5(4) . . . 2_676 ?
C24 C25 C26 C27 173.6(5) . . . 2_676 ?
C211 C25 C26 C27 -9.1(7) . . . 2_676 ?
C26 C27 C28 C29 0.6(7) 2_676 . . . ?
C26 N22 C29 C210 -172.9(5) 2_676 . . . ?
Co2 N22 C29 C210 5.1(8) . . . . ?
C26 N22 C29 C28 3.1(6) 2_676 . . . ?
Co2 N22 C29 C28 -178.8(4) . . . . ?
C27 C28 C29 N22 -2.4(7) . . . . ?
C27 C28 C29 C210 173.7(6) . . . . ?
N21 C21 C210 C29 -1.6(8) . . . . ?
C22 C21 C210 C29 -179.2(5) . . . . ?
N21 C21 C210 C216 -179.4(4) . . . . ?
C22 C21 C210 C216 3.0(8) . . . . ?
N22 C29 C210 C21 -4.4(9) . . . . ?
C28 C29 C210 C21 -180.0(6) . . . . ?
N22 C29 C210 C216 173.5(5) . . . . ?
C28 C29 C210 C216 -2.1(8) . . . . ?
C24 C25 C211 C212 -68.2(6) . . . . ?
C26 C25 C211 C212 114.4(5) . . . . ?
C24 C25 C211 C215 114.1(5) . . . . ?
C26 C25 C211 C215 -63.3(6) . . . . ?
C215 C211 C212 C213 5.6(7) . . . . ?
C25 C211 C212 C213 -172.2(4) . . . . ?
C214 N23 C213 C212 -4.6(7) . . . . ?
Co1 N23 C213 C212 150.4(4) . . . . ?
C211 C212 C213 N23 0.0(7) . . . . ?
C213 N23 C214 C215 3.6(7) . . . . ?
Co1 N23 C214 C215 -150.8(4) . . . . ?
C212 C211 C215 C214 -6.6(7) . . . . ?
C25 C211 C215 C214 171.3(4) . . . . ?
N23 C214 C215 C211 2.0(7) . . . . ?
C21 C210 C216 C217 -93.5(5) . . . . ?
C29 C210 C216 C217 88.5(5) . . . . ?
C21 C210 C216 C221 91.7(5) . . . . ?
C29 C210 C216 C221 -86.3(5) . . . . ?
C221 C216 C217 C218 0.0 . . . . ?
C210 C216 C217 C218 -174.8(4) . . . . ?
C216 C217 C218 C219 0.0 . . . . ?
C217 C218 C219 C220 0.0 . . . . ?
C218 C219 C220 C221 0.0 . . . . ?
C219 C220 C221 C216 0.0 . . . . ?
C217 C216 C221 C220 0.0 . . . . ?
C210 C216 C221 C220 174.8(4) . . . . ?
O11S C11S N11S C13S -1(2) . . . . ?
O11S C11S N11S C12S 167.5(16) . . . . ?
O21S C21S N21S C22S -175.8(15) . . . . ?
O21S C21S N21S C23S 36(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.106

# start Validation Reply Form
_vrf_PLAT220_ye128sadp-1         
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.6 Ratio
RESPONSE: Disordered model was tried, but it was not right 
because of data quality.  
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 948353'
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#                                CCDC 
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# 
#  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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#
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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_ye43sadp-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C132 H92 N20 O2 Zn3'
_chemical_formula_weight         2186.37

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                   11.840(2)
_cell_length_b                   14.960(3)
_cell_length_c                   16.671(3)
_cell_angle_alpha                90.42(3)
_cell_angle_beta                 104.33(3)
_cell_angle_gamma                99.00(3)
_cell_volume                     2822.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    11900
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      28.6

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1130
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_T_max  0.9338
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(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 APEX 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            15881
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10726
_reflns_number_gt                8709
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 

 All bond lengths of a DMF solvent molecule were fixed, and the amide 
 C---O and C---N bond lengths of another DMF molecule were fixed.
 All DMF atoms were refined isotropically. The N---C bond lengths 
 were refined with N---C restraints (1.54 \%A) and the C---O bond 
 lengths were refined with C---O restraints (2.25 \%A). 

 H atoms bonded to C atoms were placed in calculated positions with C---H
 distances of 0.95 \%A for aromatic C atoms. They were included in the 
 refinement in riding-motion approximation with <i>U</i>~iso~(H) = 
 1.2<i>U</i>~eq~(C). The positions of C---H atoms of the amide were 
 refined with C---H restraints (0.95 \%A) and <i>U</i>~iso~(H) 
 =1.2<i>U</i>~eq~(C). The positions of C---H atoms of methyl groups 
 were refined with C---H restraints (0.98 \%A) and <i>U</i>~iso~(H) 
 =1.5<i>U</i>~eq~(C). 
;

_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^)+(0.0986P)^2^+3.7132P] 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         10726
_refine_ls_number_parameters     758
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.050
_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 0.11599(3) 0.43133(3) 0.14425(2) 0.01976(14) Uani 1 1 d . . .
Zn2 Zn 0.5000 1.0000 0.5000 0.02037(16) Uani 1 2 d S . .
N11 N 0.0992(3) 0.48375(19) 0.25485(18) 0.0221(6) Uani 1 1 d . . .
N12 N 0.2090(3) 0.55374(19) 0.12614(18) 0.0220(6) Uani 1 1 d . . .
N13 N 0.0942(3) 0.39250(19) 0.02215(18) 0.0217(6) Uani 1 1 d . . .
N14 N -0.0119(3) 0.3220(2) 0.15298(18) 0.0230(6) Uani 1 1 d . . .
N15 N 0.3855(3) 0.8723(2) 0.41544(19) 0.0272(7) Uani 1 1 d . . .
N16 N -0.2213(5) 0.0067(3) -0.1329(3) 0.0612(13) Uani 1 1 d . . .
N21 N 0.3633(3) 1.0719(2) 0.47808(18) 0.0221(6) Uani 1 1 d . . .
N22 N 0.5436(3) 1.04834(19) 0.39341(18) 0.0204(6) Uani 1 1 d . . .
N23 N 0.2550(3) 0.3554(2) 0.20117(18) 0.0220(6) Uani 1 1 d . . .
C11 C 0.0411(3) 0.4399(2) 0.3086(2) 0.0242(7) Uani 1 1 d . . .
C12 C 0.0497(4) 0.5007(3) 0.3777(2) 0.0304(8) Uani 1 1 d . . .
H12 H 0.0154 0.4877 0.4231 0.036 Uiso 1 1 calc R . .
C13 C 0.1149(4) 0.5790(3) 0.3666(2) 0.0323(9) Uani 1 1 d . . .
H13 H 0.1351 0.6319 0.4025 0.039 Uiso 1 1 calc R . .
C14 C 0.1485(3) 0.5683(2) 0.2902(2) 0.0253(8) Uani 1 1 d . . .
C15 C 0.2253(3) 0.6326(2) 0.2597(2) 0.0262(8) Uani 1 1 d . . .
C16 C 0.2564(3) 0.6223(2) 0.1841(2) 0.0234(7) Uani 1 1 d . . .
C17 C 0.3469(4) 0.6831(3) 0.1578(2) 0.0297(8) Uani 1 1 d . . .
H17 H 0.3939 0.7362 0.1872 0.036 Uiso 1 1 calc R . .
C18 C 0.3517(4) 0.6500(3) 0.0835(2) 0.0291(8) Uani 1 1 d . . .
H18 H 0.4038 0.6747 0.0512 0.035 Uiso 1 1 calc R . .
C19 C 0.2631(3) 0.5702(2) 0.0623(2) 0.0241(7) Uani 1 1 d . . .
C110 C 0.2355(3) 0.5168(2) -0.0117(2) 0.0238(7) Uani 1 1 d . . .
C111 C 0.1513(3) 0.4376(2) -0.0318(2) 0.0230(7) Uani 1 1 d . . .
C112 C 0.1107(3) 0.3901(3) -0.1124(2) 0.0284(8) Uani 1 1 d . . .
H112 H 0.1349 0.4073 -0.1611 0.034 Uiso 1 1 calc R . .
C113 C 0.0328(4) 0.3174(3) -0.1052(2) 0.0273(8) Uani 1 1 d . . .
H113 H -0.0087 0.2736 -0.1482 0.033 Uiso 1 1 calc R . .
C114 C 0.0232(3) 0.3175(2) -0.0205(2) 0.0231(7) Uani 1 1 d . . .
C115 C -0.0425(3) 0.2490(2) 0.0142(2) 0.0233(7) Uani 1 1 d . . .
C116 C -0.0524(3) 0.2501(2) 0.0969(2) 0.0246(8) Uani 1 1 d . . .
C117 C -0.1029(4) 0.1739(3) 0.1361(3) 0.0348(9) Uani 1 1 d . . .
H117 H -0.1368 0.1156 0.1108 0.042 Uiso 1 1 calc R . .
C118 C -0.0931(4) 0.2006(3) 0.2146(3) 0.0380(10) Uani 1 1 d . . .
H118 H -0.1186 0.1645 0.2555 0.046 Uiso 1 1 calc R . .
C119 C -0.0369(3) 0.2942(3) 0.2258(2) 0.0270(8) Uani 1 1 d . . .
C120 C -0.0149(3) 0.3490(2) 0.2985(2) 0.0245(8) Uani 1 1 d . . .
C121 C 0.2809(3) 0.7162(2) 0.3129(2) 0.0260(8) Uani 1 1 d . . .
C122 C 0.2665(3) 0.8030(2) 0.2864(2) 0.0271(8) Uani 1 1 d . . .
H122 H 0.2206 0.8107 0.2323 0.032 Uiso 1 1 calc R . .
C123 C 0.3194(3) 0.8779(3) 0.3395(2) 0.0280(8) Uani 1 1 d . . .
H123 H 0.3077 0.9363 0.3204 0.034 Uiso 1 1 calc R . .
C124 C 0.4010(4) 0.7888(3) 0.4410(2) 0.0316(9) Uani 1 1 d . . .
H124 H 0.4485 0.7836 0.4952 0.038 Uiso 1 1 calc R . .
C125 C 0.3517(4) 0.7108(3) 0.3928(2) 0.0316(9) Uani 1 1 d . . .
H125 H 0.3658 0.6535 0.4136 0.038 Uiso 1 1 calc R . .
C126 C 0.3041(3) 0.5484(3) -0.0744(2) 0.0261(8) Uani 1 1 d . . .
C127 C 0.2929(4) 0.6314(3) -0.1102(3) 0.0361(9) Uani 1 1 d . . .
H127 H 0.2383 0.6664 -0.0980 0.043 Uiso 1 1 calc R . .
C128 C 0.3619(4) 0.6630(4) -0.1640(3) 0.0468(12) Uani 1 1 d . . .
H128 H 0.3544 0.7197 -0.1882 0.056 Uiso 1 1 calc R . .
C129 C 0.4411(4) 0.6125(4) -0.1822(3) 0.0509(13) Uani 1 1 d . . .
H129 H 0.4872 0.6342 -0.2193 0.061 Uiso 1 1 calc R . .
C130 C 0.4532(4) 0.5311(4) -0.1466(3) 0.0504(12) Uani 1 1 d . . .
H130 H 0.5088 0.4969 -0.1586 0.061 Uiso 1 1 calc R . .
C131 C 0.3840(4) 0.4979(3) -0.0926(3) 0.0398(10) Uani 1 1 d . . .
H131 H 0.3920 0.4411 -0.0686 0.048 Uiso 1 1 calc R . .
C132 C -0.1039(4) 0.1657(2) -0.0382(2) 0.0275(8) Uani 1 1 d . . .
C133 C -0.0430(5) 0.1087(3) -0.0705(3) 0.0452(11) Uani 1 1 d . . .
H133 H 0.0404 0.1228 -0.0610 0.054 Uiso 1 1 calc R . .
C134 C -0.1038(6) 0.0312(4) -0.1165(3) 0.0591(15) Uani 1 1 d . . .
H134 H -0.0599 -0.0070 -0.1379 0.071 Uiso 1 1 calc R . .
C135 C -0.2781(5) 0.0604(3) -0.1014(3) 0.0520(13) Uani 1 1 d . . .
H135 H -0.3614 0.0440 -0.1118 0.062 Uiso 1 1 calc R . .
C136 C -0.2258(4) 0.1396(3) -0.0539(3) 0.0388(10) Uani 1 1 d . . .
H136 H -0.2723 0.1753 -0.0325 0.047 Uiso 1 1 calc R . .
C137 C -0.0513(4) 0.3083(3) 0.3719(2) 0.0304(9) Uani 1 1 d . . .
C138 C -0.1678(5) 0.2677(4) 0.3664(3) 0.0508(13) Uani 1 1 d . . .
H138 H -0.2263 0.2680 0.3158 0.061 Uiso 1 1 calc R . .
C139 C -0.1984(6) 0.2271(4) 0.4340(3) 0.0661(19) Uani 1 1 d . . .
H139 H -0.2781 0.1999 0.4289 0.079 Uiso 1 1 calc R . .
C140 C -0.1181(6) 0.2250(3) 0.5069(3) 0.0549(15) Uani 1 1 d . . .
H140 H -0.1406 0.1954 0.5521 0.066 Uiso 1 1 calc R . .
C141 C -0.0015(5) 0.2668(3) 0.5152(3) 0.0443(12) Uani 1 1 d . . .
H141 H 0.0556 0.2676 0.5666 0.053 Uiso 1 1 calc R . .
C142 C 0.0299(4) 0.3074(3) 0.4473(3) 0.0353(9) Uani 1 1 d . . .
H142 H 0.1095 0.3353 0.4529 0.042 Uiso 1 1 calc R . .
C21 C 0.2861(3) 1.0753(3) 0.5269(2) 0.0251(8) Uani 1 1 d . . .
C22 C 0.2012(4) 1.1317(3) 0.4900(3) 0.0362(10) Uani 1 1 d . . .
H22 H 0.1367 1.1437 0.5105 0.043 Uiso 1 1 calc R . .
C23 C 0.2292(4) 1.1646(3) 0.4213(3) 0.0331(9) Uani 1 1 d . . .
H23 H 0.1891 1.2042 0.3845 0.040 Uiso 1 1 calc R . .
C24 C 0.3330(3) 1.1275(2) 0.4145(2) 0.0233(7) Uani 1 1 d . . .
C25 C 0.3924(3) 1.1459(2) 0.3513(2) 0.0210(7) Uani 1 1 d . . .
C26 C 0.4862(3) 1.1052(2) 0.3388(2) 0.0206(7) Uani 1 1 d . . .
C27 C 0.5376(3) 1.1153(2) 0.2686(2) 0.0242(7) Uani 1 1 d . . .
H27 H 0.5149 1.1512 0.2224 0.029 Uiso 1 1 calc R . .
C28 C 0.6245(3) 1.0635(3) 0.2812(2) 0.0262(8) Uani 1 1 d . . .
H28 H 0.6734 1.0558 0.2451 0.031 Uiso 1 1 calc R . .
C29 C 0.6286(3) 1.0225(2) 0.3596(2) 0.0229(7) Uani 1 1 d . . .
C210 C 0.3516(3) 0.2190(2) 0.2958(2) 0.0216(7) Uani 1 1 d . . .
C211 C 0.2971(3) 0.2030(2) 0.2125(2) 0.0242(7) Uani 1 1 d . . .
H211 H 0.2916 0.1454 0.1861 0.029 Uiso 1 1 calc R . .
C212 C 0.2504(3) 0.2725(2) 0.1678(2) 0.0253(8) Uani 1 1 d . . .
H212 H 0.2132 0.2608 0.1105 0.030 Uiso 1 1 calc R . .
C213 C 0.3133(3) 0.3720(2) 0.2806(2) 0.0230(7) Uani 1 1 d . . .
H213 H 0.3209 0.4311 0.3047 0.028 Uiso 1 1 calc R . .
C214 C 0.3634(3) 0.3068(2) 0.3297(2) 0.0240(7) Uani 1 1 d . . .
H214 H 0.4054 0.3216 0.3857 0.029 Uiso 1 1 calc R . .
C215 C 0.7099(3) 0.9666(3) 0.3973(2) 0.0264(8) Uani 1 1 d . . .
C216 C 0.7988(4) 0.9444(3) 0.3527(2) 0.0346(9) Uani 1 1 d . . .
C217 C 0.7831(6) 0.8622(4) 0.3117(4) 0.0568(14) Uani 1 1 d . . .
H217 H 0.7124 0.8206 0.3078 0.068 Uiso 1 1 calc R . .
C218 C 0.8702(7) 0.8380(5) 0.2748(4) 0.0720(19) Uani 1 1 d . . .
H218 H 0.8579 0.7810 0.2458 0.086 Uiso 1 1 calc R . .
C219 C 0.9724(6) 0.8977(6) 0.2813(4) 0.076(2) Uani 1 1 d . . .
H219 H 1.0319 0.8829 0.2567 0.091 Uiso 1 1 calc R . .
C220 C 0.9871(6) 0.9766(7) 0.3224(5) 0.097(3) Uani 1 1 d . . .
H220 H 1.0588 1.0173 0.3273 0.116 Uiso 1 1 calc R . .
C221 C 0.9023(5) 1.0026(5) 0.3588(4) 0.0636(16) Uani 1 1 d . . .
H221 H 0.9163 1.0600 0.3874 0.076 Uiso 1 1 calc R . .
O11S O 0.2526(9) 0.3569(6) 0.7250(6) 0.086(3) Uani 0.50 1 d PDU . .
C11S C 0.2487(10) 0.4277(7) 0.6858(6) 0.060(3) Uani 0.50 1 d PDU . .
H11S H 0.2003 0.4685 0.6974 0.072 Uiso 0.50 1 calc PR . .
N11S N 0.3149(7) 0.4520(5) 0.6223(5) 0.054(2) Uani 0.50 1 d PDU . .
C12S C 0.3082(14) 0.5430(6) 0.5892(9) 0.080(4) Uani 0.50 1 d PDU . .
H12A H 0.3178 0.5873 0.6350 0.120 Uiso 0.50 1 calc PR . .
H12B H 0.2312 0.5423 0.5500 0.120 Uiso 0.50 1 calc PR . .
H12C H 0.3711 0.5596 0.5608 0.120 Uiso 0.50 1 calc PR . .
C13S C 0.3860(12) 0.3816(8) 0.6126(9) 0.077(4) Uani 0.50 1 d PDU . .
H13A H 0.3388 0.3215 0.6120 0.116 Uiso 0.50 1 calc PR . .
H13B H 0.4566 0.3879 0.6590 0.116 Uiso 0.50 1 calc PR . .
H13C H 0.4096 0.3887 0.5604 0.116 Uiso 0.50 1 calc PR . .
O21S O 0.4734(8) 0.8900(6) -0.0514(6) 0.078(2) Uani 0.50 1 d PDU . .
C21S C 0.5339(9) 0.8281(7) -0.0362(5) 0.067(3) Uani 0.50 1 d PDU . .
H21S H 0.5238 0.7748 -0.0704 0.081 Uiso 0.50 1 calc PR . .
N21S N 0.6237(6) 0.8507(5) 0.0431(4) 0.0345(15) Uani 0.50 1 d PDU . .
C22S C 0.6763(11) 0.7653(8) 0.0582(8) 0.064(3) Uani 0.50 1 d PU . .
H22A H 0.7618 0.7793 0.0645 0.096 Uiso 0.50 1 calc PR . .
H22B H 0.6406 0.7218 0.0111 0.096 Uiso 0.50 1 calc PR . .
H22C H 0.6607 0.7391 0.1089 0.096 Uiso 0.50 1 calc PR . .
C23S C 0.6561(18) 0.9184(13) 0.0948(12) 0.108(6) Uani 0.50 1 d PU . .
H23A H 0.7324 0.9513 0.0901 0.162 Uiso 0.50 1 calc PR . .
H23B H 0.6638 0.8973 0.1512 0.162 Uiso 0.50 1 calc PR . .
H23C H 0.5970 0.9589 0.0831 0.162 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
Zn1 0.0238(2) 0.0164(2) 0.0189(2) -0.00033(15) 0.00584(16) 0.00219(16)
Zn2 0.0230(3) 0.0203(3) 0.0215(3) 0.0059(2) 0.0099(2) 0.0073(2)
N11 0.0238(15) 0.0176(14) 0.0242(15) -0.0038(11) 0.0059(12) 0.0016(12)
N12 0.0278(16) 0.0163(14) 0.0225(15) 0.0006(11) 0.0075(12) 0.0032(12)
N13 0.0230(15) 0.0162(14) 0.0248(15) 0.0002(11) 0.0050(12) 0.0014(12)
N14 0.0262(16) 0.0219(15) 0.0217(15) -0.0026(12) 0.0090(12) 0.0016(12)
N15 0.0326(17) 0.0205(16) 0.0268(16) -0.0013(12) 0.0071(14) 0.0003(13)
N16 0.089(4) 0.032(2) 0.054(3) -0.0166(19) 0.019(2) -0.017(2)
N21 0.0254(16) 0.0223(15) 0.0215(14) 0.0054(12) 0.0092(12) 0.0070(12)
N22 0.0235(15) 0.0179(14) 0.0221(14) 0.0019(11) 0.0091(12) 0.0042(12)
N23 0.0244(15) 0.0202(15) 0.0220(15) 0.0034(11) 0.0059(12) 0.0057(12)
C11 0.0265(19) 0.0254(19) 0.0211(17) -0.0014(14) 0.0082(14) 0.0021(15)
C12 0.036(2) 0.029(2) 0.0276(19) -0.0043(16) 0.0143(17) -0.0013(17)
C13 0.042(2) 0.027(2) 0.030(2) -0.0072(16) 0.0138(17) 0.0039(17)
C14 0.0288(19) 0.0217(18) 0.0254(18) -0.0039(14) 0.0068(15) 0.0046(15)
C15 0.031(2) 0.0216(18) 0.0242(18) -0.0013(14) 0.0038(15) 0.0030(15)
C16 0.0287(19) 0.0148(16) 0.0256(18) -0.0006(13) 0.0056(15) 0.0025(14)
C17 0.034(2) 0.0223(19) 0.033(2) 0.0014(15) 0.0126(17) -0.0012(16)
C18 0.031(2) 0.0220(19) 0.035(2) 0.0004(15) 0.0113(17) -0.0013(15)
C19 0.0261(18) 0.0233(18) 0.0247(18) 0.0051(14) 0.0082(15) 0.0061(15)
C110 0.0279(19) 0.0215(18) 0.0233(17) 0.0026(14) 0.0082(15) 0.0049(14)
C111 0.0267(19) 0.0257(18) 0.0178(16) 0.0057(14) 0.0052(14) 0.0082(15)
C112 0.032(2) 0.031(2) 0.0225(18) 0.0036(15) 0.0073(16) 0.0052(16)
C113 0.035(2) 0.0266(19) 0.0182(17) -0.0030(14) 0.0053(15) 0.0003(16)
C114 0.0243(18) 0.0215(18) 0.0222(17) -0.0027(14) 0.0030(14) 0.0044(14)
C115 0.0260(18) 0.0200(17) 0.0230(17) -0.0012(14) 0.0047(14) 0.0033(14)
C116 0.0255(18) 0.0176(17) 0.0287(19) -0.0034(14) 0.0069(15) -0.0019(14)
C117 0.046(2) 0.024(2) 0.032(2) -0.0041(16) 0.0150(18) -0.0078(17)
C118 0.054(3) 0.027(2) 0.031(2) -0.0040(16) 0.018(2) -0.0115(19)
C119 0.0273(19) 0.0249(19) 0.0281(19) -0.0034(15) 0.0097(15) -0.0025(15)
C120 0.0241(18) 0.0241(18) 0.0265(18) -0.0019(14) 0.0101(15) 0.0017(14)
C121 0.0303(19) 0.0218(19) 0.0261(19) -0.0027(15) 0.0078(15) 0.0035(15)
C122 0.0289(19) 0.0222(18) 0.0264(19) -0.0002(14) 0.0024(15) 0.0002(15)
C123 0.033(2) 0.0223(18) 0.0266(19) 0.0006(15) 0.0039(16) 0.0031(15)
C124 0.039(2) 0.027(2) 0.0246(19) 0.0019(15) 0.0008(16) 0.0020(17)
C125 0.041(2) 0.0222(19) 0.029(2) 0.0009(15) 0.0054(17) 0.0032(17)
C126 0.030(2) 0.0255(19) 0.0237(18) 0.0023(14) 0.0101(15) 0.0016(15)
C127 0.036(2) 0.038(2) 0.039(2) 0.0136(18) 0.0158(19) 0.0072(18)
C128 0.047(3) 0.049(3) 0.048(3) 0.019(2) 0.020(2) 0.002(2)
C129 0.038(3) 0.075(4) 0.038(2) 0.003(2) 0.018(2) -0.008(2)
C130 0.041(3) 0.069(3) 0.050(3) -0.001(2) 0.023(2) 0.017(2)
C131 0.046(3) 0.040(2) 0.040(2) 0.0042(19) 0.019(2) 0.016(2)
C132 0.044(2) 0.0171(17) 0.0206(17) -0.0028(14) 0.0108(16) -0.0012(16)
C133 0.061(3) 0.030(2) 0.050(3) -0.008(2) 0.029(2) 0.000(2)
C134 0.089(4) 0.037(3) 0.058(3) -0.019(2) 0.038(3) -0.003(3)
C135 0.058(3) 0.033(2) 0.053(3) -0.009(2) 0.004(2) -0.014(2)
C136 0.044(3) 0.027(2) 0.039(2) -0.0045(17) 0.0006(19) 0.0004(18)
C137 0.043(2) 0.0240(19) 0.0263(19) -0.0063(15) 0.0181(17) -0.0041(16)
C138 0.050(3) 0.064(3) 0.033(2) -0.018(2) 0.022(2) -0.024(2)
C139 0.078(4) 0.065(4) 0.054(3) -0.029(3) 0.046(3) -0.042(3)
C140 0.101(4) 0.030(2) 0.046(3) -0.004(2) 0.051(3) -0.003(3)
C141 0.078(4) 0.038(2) 0.033(2) 0.0088(18) 0.031(2) 0.028(2)
C142 0.046(3) 0.031(2) 0.036(2) -0.0002(17) 0.0215(19) 0.0114(18)
C21 0.0270(19) 0.0299(19) 0.0238(18) 0.0072(15) 0.0116(15) 0.0120(15)
C22 0.037(2) 0.045(2) 0.039(2) 0.0173(19) 0.0226(19) 0.0244(19)
C23 0.037(2) 0.038(2) 0.034(2) 0.0133(17) 0.0142(18) 0.0245(18)
C24 0.0240(18) 0.0232(18) 0.0252(18) 0.0007(14) 0.0084(14) 0.0081(14)
C25 0.0259(18) 0.0165(16) 0.0198(16) 0.0027(13) 0.0042(14) 0.0039(14)
C26 0.0238(18) 0.0177(16) 0.0194(16) 0.0007(13) 0.0051(14) 0.0011(13)
C27 0.031(2) 0.0226(18) 0.0224(17) 0.0057(14) 0.0113(15) 0.0066(15)
C28 0.0290(19) 0.0289(19) 0.0239(18) 0.0046(15) 0.0125(15) 0.0050(15)
C29 0.0233(18) 0.0241(18) 0.0234(17) 0.0013(14) 0.0087(14) 0.0055(14)
C210 0.0235(18) 0.0207(17) 0.0216(17) 0.0030(13) 0.0058(14) 0.0058(14)
C211 0.032(2) 0.0182(17) 0.0228(17) -0.0015(13) 0.0067(15) 0.0054(15)
C212 0.030(2) 0.0258(19) 0.0207(17) -0.0002(14) 0.0047(15) 0.0092(15)
C213 0.0256(18) 0.0180(17) 0.0239(18) -0.0023(13) 0.0047(14) 0.0021(14)
C214 0.0301(19) 0.0224(18) 0.0193(17) 0.0015(14) 0.0047(14) 0.0057(15)
C215 0.030(2) 0.0265(19) 0.0282(19) 0.0061(15) 0.0138(16) 0.0090(15)
C216 0.036(2) 0.049(3) 0.028(2) 0.0175(18) 0.0169(17) 0.0231(19)
C217 0.077(4) 0.051(3) 0.065(3) 0.011(3) 0.051(3) 0.027(3)
C218 0.105(5) 0.074(4) 0.065(4) 0.017(3) 0.049(4) 0.056(4)
C219 0.057(4) 0.152(7) 0.042(3) 0.019(4) 0.032(3) 0.056(4)
C220 0.047(4) 0.177(9) 0.073(4) -0.033(5) 0.037(3) 0.005(4)
C221 0.037(3) 0.096(5) 0.063(3) -0.015(3) 0.028(3) 0.003(3)
O11S 0.086(3) 0.086(3) 0.085(3) 0.0040(10) 0.0224(12) 0.0130(11)
C11S 0.059(3) 0.060(3) 0.060(3) 0.0025(10) 0.0153(12) 0.0095(11)
N11S 0.053(2) 0.051(2) 0.054(2) 0.0027(10) 0.0094(11) 0.0091(11)
C12S 0.080(4) 0.080(4) 0.080(4) 0.0041(10) 0.0194(14) 0.0132(12)
C13S 0.077(4) 0.077(4) 0.077(4) 0.0035(10) 0.0204(13) 0.0130(12)
O21S 0.078(3) 0.080(3) 0.078(3) 0.0048(19) 0.0206(19) 0.0182(19)
C21S 0.067(3) 0.067(3) 0.067(3) 0.0037(10) 0.0171(13) 0.0105(11)
N21S 0.0331(17) 0.0371(17) 0.0340(17) -0.0001(10) 0.0092(10) 0.0072(10)
C22S 0.062(3) 0.062(3) 0.068(3) -0.0020(19) 0.018(2) 0.010(2)
C23S 0.109(6) 0.106(6) 0.108(6) 0.004(2) 0.023(2) 0.022(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 N12 2.049(3) . ?
Zn1 N13 2.055(3) . ?
Zn1 N11 2.065(3) . ?
Zn1 N14 2.080(3) . ?
Zn1 N23 2.174(3) . ?
Zn2 N21 2.042(3) 2_676 ?
Zn2 N21 2.042(3) . ?
Zn2 N22 2.075(3) 2_676 ?
Zn2 N22 2.075(3) . ?
Zn2 N15 2.384(3) 2_676 ?
Zn2 N15 2.384(3) . ?
N11 C14 1.369(5) . ?
N11 C11 1.371(5) . ?
N12 C16 1.356(5) . ?
N12 C19 1.376(5) . ?
N13 C114 1.366(5) . ?
N13 C111 1.374(5) . ?
N14 C116 1.366(5) . ?
N14 C119 1.372(5) . ?
N15 C123 1.324(5) . ?
N15 C124 1.347(5) . ?
N16 C135 1.307(7) . ?
N16 C134 1.341(8) . ?
N21 C24 1.365(5) . ?
N21 C21 1.371(5) . ?
N22 C29 1.370(5) . ?
N22 C26 1.378(4) . ?
N23 C213 1.335(5) . ?
N23 C212 1.342(5) . ?
C11 C120 1.405(5) . ?
C11 C12 1.437(5) . ?
C12 C13 1.339(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.441(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(5) . ?
C15 C16 1.412(5) . ?
C15 C121 1.490(5) . ?
C16 C17 1.450(5) . ?
C17 C18 1.348(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.439(5) . ?
C18 H18 0.9500 . ?
C19 C110 1.404(5) . ?
C110 C111 1.404(5) . ?
C110 C126 1.511(5) . ?
C111 C112 1.450(5) . ?
C112 C113 1.338(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.446(5) . ?
C113 H113 0.9500 . ?
C114 C115 1.404(5) . ?
C115 C116 1.413(5) . ?
C115 C132 1.494(5) . ?
C116 C117 1.440(5) . ?
C117 C118 1.339(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.444(5) . ?
C118 H118 0.9500 . ?
C119 C120 1.404(5) . ?
C120 C137 1.498(5) . ?
C121 C122 1.397(5) . ?
C121 C125 1.397(5) . ?
C122 C123 1.387(5) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 C125 1.375(6) . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 C131 1.386(6) . ?
C126 C127 1.392(6) . ?
C127 C128 1.394(6) . ?
C127 H127 0.9500 . ?
C128 C129 1.378(8) . ?
C128 H128 0.9500 . ?
C129 C130 1.371(8) . ?
C129 H129 0.9500 . ?
C130 C131 1.405(7) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 C133 1.384(6) . ?
C132 C136 1.392(6) . ?
C133 C134 1.380(7) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.389(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 C142 1.382(6) . ?
C137 C138 1.397(6) . ?
C138 C139 1.383(7) . ?
C138 H138 0.9500 . ?
C139 C140 1.350(9) . ?
C139 H139 0.9500 . ?
C140 C141 1.396(8) . ?
C140 H140 0.9500 . ?
C141 C142 1.393(6) . ?
C141 H141 0.9500 . ?
C142 H142 0.9500 . ?
C21 C215 1.408(5) 2_676 ?
C21 C22 1.439(5) . ?
C22 C23 1.345(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.453(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(5) . ?
C25 C26 1.404(5) . ?
C25 C210 1.497(5) 1_565 ?
C26 C27 1.446(5) . ?
C27 C28 1.360(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.442(5) . ?
C28 H28 0.9500 . ?
C29 C215 1.407(5) . ?
C210 C211 1.381(5) . ?
C210 C214 1.399(5) . ?
C210 C25 1.497(5) 1_545 ?
C211 C212 1.389(5) . ?
C211 H211 0.9500 . ?
C212 H212 0.9500 . ?
C213 C214 1.387(5) . ?
C213 H213 0.9500 . ?
C214 H214 0.9500 . ?
C215 C21 1.408(5) 2_676 ?
C215 C216 1.505(5) . ?
C216 C217 1.367(7) . ?
C216 C221 1.369(7) . ?
C217 C218 1.415(7) . ?
C217 H217 0.9500 . ?
C218 C219 1.367(11) . ?
C218 H218 0.9500 . ?
C219 C220 1.326(11) . ?
C219 H219 0.9500 . ?
C220 C221 1.397(8) . ?
C220 H220 0.9500 . ?
C221 H221 0.9500 . ?
O11S C11S 1.250(2) . ?
C11S N11S 1.480(2) . ?
C11S H11S 0.9500 . ?
N11S C13S 1.478(2) . ?
N11S C12S 1.479(2) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
O21S C21S 1.247(2) . ?
C21S N21S 1.476(2) . ?
C21S H21S 0.9500 . ?
N21S C23S 1.273(19) . ?
N21S C22S 1.503(14) . ?
C22S H22A 0.9800 . ?
C22S H22B 0.9800 . ?
C22S H22C 0.9800 . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?

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
N12 Zn1 N13 89.98(12) . . ?
N12 Zn1 N11 89.42(12) . . ?
N13 Zn1 N11 165.42(12) . . ?
N12 Zn1 N14 166.76(12) . . ?
N13 Zn1 N14 89.14(12) . . ?
N11 Zn1 N14 88.12(12) . . ?
N12 Zn1 N23 102.71(12) . . ?
N13 Zn1 N23 99.23(11) . . ?
N11 Zn1 N23 95.11(12) . . ?
N14 Zn1 N23 90.47(12) . . ?
N21 Zn2 N21 179.997(1) 2_676 . ?
N21 Zn2 N22 89.48(12) 2_676 2_676 ?
N21 Zn2 N22 90.52(12) . 2_676 ?
N21 Zn2 N22 90.52(12) 2_676 . ?
N21 Zn2 N22 89.48(12) . . ?
N22 Zn2 N22 179.998(2) 2_676 . ?
N21 Zn2 N15 93.34(12) 2_676 2_676 ?
N21 Zn2 N15 86.66(12) . 2_676 ?
N22 Zn2 N15 86.56(11) 2_676 2_676 ?
N22 Zn2 N15 93.44(11) . 2_676 ?
N21 Zn2 N15 86.66(12) 2_676 . ?
N21 Zn2 N15 93.34(12) . . ?
N22 Zn2 N15 93.44(11) 2_676 . ?
N22 Zn2 N15 86.56(11) . . ?
N15 Zn2 N15 180.00(16) 2_676 . ?
C14 N11 C11 106.8(3) . . ?
C14 N11 Zn1 126.3(2) . . ?
C11 N11 Zn1 126.9(2) . . ?
C16 N12 C19 106.8(3) . . ?
C16 N12 Zn1 126.1(2) . . ?
C19 N12 Zn1 124.7(2) . . ?
C114 N13 C111 107.1(3) . . ?
C114 N13 Zn1 127.4(2) . . ?
C111 N13 Zn1 125.5(2) . . ?
C116 N14 C119 106.9(3) . . ?
C116 N14 Zn1 125.0(2) . . ?
C119 N14 Zn1 124.4(2) . . ?
C123 N15 C124 117.2(3) . . ?
C123 N15 Zn2 123.7(3) . . ?
C124 N15 Zn2 118.4(2) . . ?
C135 N16 C134 116.2(4) . . ?
C24 N21 C21 106.9(3) . . ?
C24 N21 Zn2 127.2(2) . . ?
C21 N21 Zn2 125.8(2) . . ?
C29 N22 C26 106.7(3) . . ?
C29 N22 Zn2 126.0(2) . . ?
C26 N22 Zn2 127.0(2) . . ?
C213 N23 C212 117.2(3) . . ?
C213 N23 Zn1 120.6(2) . . ?
C212 N23 Zn1 117.4(2) . . ?
N11 C11 C120 125.2(3) . . ?
N11 C11 C12 109.2(3) . . ?
C120 C11 C12 125.6(3) . . ?
C13 C12 C11 107.5(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.3(3) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N11 C14 C15 125.7(3) . . ?
N11 C14 C13 109.1(3) . . ?
C15 C14 C13 125.0(3) . . ?
C14 C15 C16 124.8(3) . . ?
C14 C15 C121 117.2(3) . . ?
C16 C15 C121 117.9(3) . . ?
N12 C16 C15 125.7(3) . . ?
N12 C16 C17 109.6(3) . . ?
C15 C16 C17 124.7(3) . . ?
C18 C17 C16 107.0(3) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.0(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N12 C19 C110 124.9(3) . . ?
N12 C19 C18 109.5(3) . . ?
C110 C19 C18 125.7(3) . . ?
C111 C110 C19 125.9(3) . . ?
C111 C110 C126 118.0(3) . . ?
C19 C110 C126 116.1(3) . . ?
N13 C111 C110 125.3(3) . . ?
N13 C111 C112 109.1(3) . . ?
C110 C111 C112 125.6(3) . . ?
C113 C112 C111 107.0(3) . . ?
C113 C112 H112 126.5 . . ?
C111 C112 H112 126.5 . . ?
C112 C113 C114 107.8(3) . . ?
C112 C113 H113 126.1 . . ?
C114 C113 H113 126.1 . . ?
N13 C114 C115 125.2(3) . . ?
N13 C114 C113 109.1(3) . . ?
C115 C114 C113 125.7(3) . . ?
C114 C115 C116 125.3(3) . . ?
C114 C115 C132 118.7(3) . . ?
C116 C115 C132 116.0(3) . . ?
N14 C116 C115 125.6(3) . . ?
N14 C116 C117 109.4(3) . . ?
C115 C116 C117 125.0(3) . . ?
C118 C117 C116 107.4(4) . . ?
C118 C117 H117 126.3 . . ?
C116 C117 H117 126.3 . . ?
C117 C118 C119 107.4(4) . . ?
C117 C118 H118 126.3 . . ?
C119 C118 H118 126.3 . . ?
N14 C119 C120 125.4(3) . . ?
N14 C119 C118 109.0(3) . . ?
C120 C119 C118 125.6(4) . . ?
C119 C120 C11 124.8(3) . . ?
C119 C120 C137 118.4(3) . . ?
C11 C120 C137 116.8(3) . . ?
C122 C121 C125 116.5(3) . . ?
C122 C121 C15 122.7(3) . . ?
C125 C121 C15 120.7(3) . . ?
C123 C122 C121 119.8(3) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
N15 C123 C122 123.3(4) . . ?
N15 C123 H123 118.3 . . ?
C122 C123 H123 118.3 . . ?
N15 C124 C125 123.4(4) . . ?
N15 C124 H124 118.3 . . ?
C125 C124 H124 118.3 . . ?
C124 C125 C121 119.7(4) . . ?
C124 C125 H125 120.2 . . ?
C121 C125 H125 120.2 . . ?
C131 C126 C127 119.6(4) . . ?
C131 C126 C110 120.3(4) . . ?
C127 C126 C110 120.0(3) . . ?
C126 C127 C128 119.8(4) . . ?
C126 C127 H127 120.1 . . ?
C128 C127 H127 120.1 . . ?
C129 C128 C127 120.4(5) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C130 C129 C128 120.0(4) . . ?
C130 C129 H129 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C130 C131 120.4(4) . . ?
C129 C130 H130 119.8 . . ?
C131 C130 H130 119.8 . . ?
C126 C131 C130 119.7(4) . . ?
C126 C131 H131 120.1 . . ?
C130 C131 H131 120.1 . . ?
C133 C132 C136 116.7(4) . . ?
C133 C132 C115 122.2(4) . . ?
C136 C132 C115 121.1(4) . . ?
C134 C133 C132 119.8(5) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
N16 C134 C133 123.6(5) . . ?
N16 C134 H134 118.2 . . ?
C133 C134 H134 118.2 . . ?
N16 C135 C136 124.9(5) . . ?
N16 C135 H135 117.6 . . ?
C136 C135 H135 117.6 . . ?
C135 C136 C132 118.8(4) . . ?
C135 C136 H136 120.6 . . ?
C132 C136 H136 120.6 . . ?
C142 C137 C138 117.4(4) . . ?
C142 C137 C120 121.1(4) . . ?
C138 C137 C120 121.4(4) . . ?
C139 C138 C137 120.5(5) . . ?
C139 C138 H138 119.8 . . ?
C137 C138 H138 119.8 . . ?
C140 C139 C138 121.7(5) . . ?
C140 C139 H139 119.1 . . ?
C138 C139 H139 119.1 . . ?
C139 C140 C141 119.3(4) . . ?
C139 C140 H140 120.3 . . ?
C141 C140 H140 120.3 . . ?
C142 C141 C140 119.2(5) . . ?
C142 C141 H141 120.4 . . ?
C140 C141 H141 120.4 . . ?
C137 C142 C141 121.8(4) . . ?
C137 C142 H142 119.1 . . ?
C141 C142 H142 119.1 . . ?
N21 C21 C215 126.3(3) . 2_676 ?
N21 C21 C22 109.2(3) . . ?
C215 C21 C22 124.5(3) 2_676 . ?
C23 C22 C21 107.9(3) . . ?
C23 C22 H22 126.1 . . ?
C21 C22 H22 126.1 . . ?
C22 C23 C24 106.5(3) . . ?
C22 C23 H23 126.8 . . ?
C24 C23 H23 126.8 . . ?
N21 C24 C25 125.5(3) . . ?
N21 C24 C23 109.5(3) . . ?
C25 C24 C23 125.0(3) . . ?
C26 C25 C24 126.3(3) . . ?
C26 C25 C210 119.0(3) . 1_565 ?
C24 C25 C210 114.6(3) . 1_565 ?
N22 C26 C25 124.1(3) . . ?
N22 C26 C27 109.5(3) . . ?
C25 C26 C27 126.4(3) . . ?
C28 C27 C26 106.9(3) . . ?
C28 C27 H27 126.5 . . ?
C26 C27 H27 126.5 . . ?
C27 C28 C29 107.1(3) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
N22 C29 C215 124.9(3) . . ?
N22 C29 C28 109.8(3) . . ?
C215 C29 C28 125.3(3) . . ?
C211 C210 C214 117.7(3) . . ?
C211 C210 C25 122.9(3) . 1_545 ?
C214 C210 C25 119.3(3) . 1_545 ?
C210 C211 C212 118.9(3) . . ?
C210 C211 H211 120.6 . . ?
C212 C211 H211 120.6 . . ?
N23 C212 C211 123.6(3) . . ?
N23 C212 H212 118.2 . . ?
C211 C212 H212 118.2 . . ?
N23 C213 C214 122.9(3) . . ?
N23 C213 H213 118.5 . . ?
C214 C213 H213 118.5 . . ?
C213 C214 C210 119.4(3) . . ?
C213 C214 H214 120.3 . . ?
C210 C214 H214 120.3 . . ?
C29 C215 C21 126.0(3) . 2_676 ?
C29 C215 C216 118.9(3) . . ?
C21 C215 C216 115.0(3) 2_676 . ?
C217 C216 C221 118.4(4) . . ?
C217 C216 C215 120.7(4) . . ?
C221 C216 C215 120.7(4) . . ?
C216 C217 C218 121.2(6) . . ?
C216 C217 H217 119.4 . . ?
C218 C217 H217 119.4 . . ?
C219 C218 C217 119.2(6) . . ?
C219 C218 H218 120.4 . . ?
C217 C218 H218 120.4 . . ?
C220 C219 C218 118.9(5) . . ?
C220 C219 H219 120.5 . . ?
C218 C219 H219 120.5 . . ?
C219 C220 C221 123.2(7) . . ?
C219 C220 H220 118.4 . . ?
C221 C220 H220 118.4 . . ?
C216 C221 C220 119.1(6) . . ?
C216 C221 H221 120.4 . . ?
C220 C221 H221 120.4 . . ?
O11S C11S N11S 124.1(9) . . ?
O11S C11S H11S 117.9 . . ?
N11S C11S H11S 117.9 . . ?
C13S N11S C12S 133.1(10) . . ?
C13S N11S C11S 110.7(9) . . ?
C12S N11S C11S 115.8(8) . . ?
N11S C12S H12A 109.5 . . ?
N11S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
N11S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
N11S C13S H13A 109.5 . . ?
N11S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
N11S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
O21S C21S N21S 109.2(8) . . ?
O21S C21S H21S 125.4 . . ?
N21S C21S H21S 125.4 . . ?
C23S N21S C21S 135.4(11) . . ?
C23S N21S C22S 121.9(11) . . ?
C21S N21S C22S 102.6(7) . . ?
N21S C22S H22A 109.5 . . ?
N21S C22S H22B 109.5 . . ?
H22A C22S H22B 109.5 . . ?
N21S C22S H22C 109.5 . . ?
H22A C22S H22C 109.5 . . ?
H22B C22S H22C 109.5 . . ?
N21S C23S H23A 109.5 . . ?
N21S C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
N21S C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 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
N12 Zn1 N11 C14 -4.0(3) . . . . ?
N13 Zn1 N11 C14 -91.7(5) . . . . ?
N14 Zn1 N11 C14 -171.0(3) . . . . ?
N23 Zn1 N11 C14 98.7(3) . . . . ?
N12 Zn1 N11 C11 178.9(3) . . . . ?
N13 Zn1 N11 C11 91.2(5) . . . . ?
N14 Zn1 N11 C11 11.9(3) . . . . ?
N23 Zn1 N11 C11 -78.4(3) . . . . ?
N13 Zn1 N12 C16 179.7(3) . . . . ?
N11 Zn1 N12 C16 14.2(3) . . . . ?
N14 Zn1 N12 C16 93.5(6) . . . . ?
N23 Zn1 N12 C16 -80.9(3) . . . . ?
N13 Zn1 N12 C19 -20.5(3) . . . . ?
N11 Zn1 N12 C19 174.0(3) . . . . ?
N14 Zn1 N12 C19 -106.7(5) . . . . ?
N23 Zn1 N12 C19 78.9(3) . . . . ?
N12 Zn1 N13 C114 -170.5(3) . . . . ?
N11 Zn1 N13 C114 -82.8(5) . . . . ?
N14 Zn1 N13 C114 -3.7(3) . . . . ?
N23 Zn1 N13 C114 86.7(3) . . . . ?
N12 Zn1 N13 C111 10.8(3) . . . . ?
N11 Zn1 N13 C111 98.5(5) . . . . ?
N14 Zn1 N13 C111 177.6(3) . . . . ?
N23 Zn1 N13 C111 -92.0(3) . . . . ?
N12 Zn1 N14 C116 101.3(5) . . . . ?
N13 Zn1 N14 C116 15.0(3) . . . . ?
N11 Zn1 N14 C116 -179.3(3) . . . . ?
N23 Zn1 N14 C116 -84.2(3) . . . . ?
N12 Zn1 N14 C119 -103.3(5) . . . . ?
N13 Zn1 N14 C119 170.4(3) . . . . ?
N11 Zn1 N14 C119 -23.9(3) . . . . ?
N23 Zn1 N14 C119 71.2(3) . . . . ?
N21 Zn2 N15 C123 -131.7(3) 2_676 . . . ?
N21 Zn2 N15 C123 48.3(3) . . . . ?
N22 Zn2 N15 C123 139.0(3) 2_676 . . . ?
N22 Zn2 N15 C123 -41.0(3) . . . . ?
N15 Zn2 N15 C123 118(21) 2_676 . . . ?
N21 Zn2 N15 C124 38.7(3) 2_676 . . . ?
N21 Zn2 N15 C124 -141.3(3) . . . . ?
N22 Zn2 N15 C124 -50.6(3) 2_676 . . . ?
N22 Zn2 N15 C124 129.4(3) . . . . ?
N15 Zn2 N15 C124 -72(21) 2_676 . . . ?
N21 Zn2 N21 C24 135(10) 2_676 . . . ?
N22 Zn2 N21 C24 178.5(3) 2_676 . . . ?
N22 Zn2 N21 C24 -1.5(3) . . . . ?
N15 Zn2 N21 C24 91.9(3) 2_676 . . . ?
N15 Zn2 N21 C24 -88.1(3) . . . . ?
N21 Zn2 N21 C21 -43(10) 2_676 . . . ?
N22 Zn2 N21 C21 0.6(3) 2_676 . . . ?
N22 Zn2 N21 C21 -179.4(3) . . . . ?
N15 Zn2 N21 C21 -85.9(3) 2_676 . . . ?
N15 Zn2 N21 C21 94.1(3) . . . . ?
N21 Zn2 N22 C29 5.9(3) 2_676 . . . ?
N21 Zn2 N22 C29 -174.2(3) . . . . ?
N22 Zn2 N22 C29 130(5) 2_676 . . . ?
N15 Zn2 N22 C29 99.2(3) 2_676 . . . ?
N15 Zn2 N22 C29 -80.8(3) . . . . ?
N21 Zn2 N22 C26 179.0(3) 2_676 . . . ?
N21 Zn2 N22 C26 -1.0(3) . . . . ?
N22 Zn2 N22 C26 -57(5) 2_676 . . . ?
N15 Zn2 N22 C26 -87.6(3) 2_676 . . . ?
N15 Zn2 N22 C26 92.4(3) . . . . ?
N12 Zn1 N23 C213 76.0(3) . . . . ?
N13 Zn1 N23 C213 168.1(3) . . . . ?
N11 Zn1 N23 C213 -14.5(3) . . . . ?
N14 Zn1 N23 C213 -102.7(3) . . . . ?
N12 Zn1 N23 C212 -129.1(3) . . . . ?
N13 Zn1 N23 C212 -37.0(3) . . . . ?
N11 Zn1 N23 C212 140.4(3) . . . . ?
N14 Zn1 N23 C212 52.2(3) . . . . ?
C14 N11 C11 C120 -175.4(4) . . . . ?
Zn1 N11 C11 C120 2.2(5) . . . . ?
C14 N11 C11 C12 2.9(4) . . . . ?
Zn1 N11 C11 C12 -179.5(3) . . . . ?
N11 C11 C12 C13 -1.7(5) . . . . ?
C120 C11 C12 C13 176.6(4) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C11 N11 C14 C15 173.6(4) . . . . ?
Zn1 N11 C14 C15 -4.0(5) . . . . ?
C11 N11 C14 C13 -3.0(4) . . . . ?
Zn1 N11 C14 C13 179.4(3) . . . . ?
C12 C13 C14 N11 2.0(5) . . . . ?
C12 C13 C14 C15 -174.6(4) . . . . ?
N11 C14 C15 C16 5.1(6) . . . . ?
C13 C14 C15 C16 -178.9(4) . . . . ?
N11 C14 C15 C121 -172.6(3) . . . . ?
C13 C14 C15 C121 3.4(6) . . . . ?
C19 N12 C16 C15 179.4(4) . . . . ?
Zn1 N12 C16 C15 -17.9(5) . . . . ?
C19 N12 C16 C17 -2.1(4) . . . . ?
Zn1 N12 C16 C17 160.7(3) . . . . ?
C14 C15 C16 N12 6.7(6) . . . . ?
C121 C15 C16 N12 -175.6(3) . . . . ?
C14 C15 C16 C17 -171.7(4) . . . . ?
C121 C15 C16 C17 6.0(6) . . . . ?
N12 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C16 N12 C19 C110 -177.3(3) . . . . ?
Zn1 N12 C19 C110 19.7(5) . . . . ?
C16 N12 C19 C18 2.9(4) . . . . ?
Zn1 N12 C19 C18 -160.2(3) . . . . ?
C17 C18 C19 N12 -2.7(4) . . . . ?
C17 C18 C19 C110 177.5(4) . . . . ?
N12 C19 C110 C111 -1.6(6) . . . . ?
C18 C19 C110 C111 178.2(4) . . . . ?
N12 C19 C110 C126 178.7(3) . . . . ?
C18 C19 C110 C126 -1.5(5) . . . . ?
C114 N13 C111 C110 -177.8(3) . . . . ?
Zn1 N13 C111 C110 1.1(5) . . . . ?
C114 N13 C111 C112 2.1(4) . . . . ?
Zn1 N13 C111 C112 -178.9(2) . . . . ?
C19 C110 C111 N13 -9.7(6) . . . . ?
C126 C110 C111 N13 170.0(3) . . . . ?
C19 C110 C111 C112 170.4(4) . . . . ?
C126 C110 C111 C112 -10.0(5) . . . . ?
N13 C111 C112 C113 -1.2(4) . . . . ?
C110 C111 C112 C113 178.8(4) . . . . ?
C111 C112 C113 C114 -0.2(4) . . . . ?
C111 N13 C114 C115 174.1(3) . . . . ?
Zn1 N13 C114 C115 -4.8(5) . . . . ?
C111 N13 C114 C113 -2.3(4) . . . . ?
Zn1 N13 C114 C113 178.8(2) . . . . ?
C112 C113 C114 N13 1.6(4) . . . . ?
C112 C113 C114 C115 -174.8(4) . . . . ?
N13 C114 C115 C116 4.9(6) . . . . ?
C113 C114 C115 C116 -179.3(4) . . . . ?
N13 C114 C115 C132 -172.5(3) . . . . ?
C113 C114 C115 C132 3.3(6) . . . . ?
C119 N14 C116 C115 -178.7(4) . . . . ?
Zn1 N14 C116 C115 -19.7(5) . . . . ?
C119 N14 C116 C117 -0.9(4) . . . . ?
Zn1 N14 C116 C117 158.0(3) . . . . ?
C114 C115 C116 N14 8.4(6) . . . . ?
C132 C115 C116 N14 -174.1(3) . . . . ?
C114 C115 C116 C117 -169.0(4) . . . . ?
C132 C115 C116 C117 8.5(6) . . . . ?
N14 C116 C117 C118 0.4(5) . . . . ?
C115 C116 C117 C118 178.1(4) . . . . ?
C116 C117 C118 C119 0.3(5) . . . . ?
C116 N14 C119 C120 -176.9(4) . . . . ?
Zn1 N14 C119 C120 24.0(5) . . . . ?
C116 N14 C119 C118 1.1(4) . . . . ?
Zn1 N14 C119 C118 -158.0(3) . . . . ?
C117 C118 C119 N14 -0.9(5) . . . . ?
C117 C118 C119 C120 177.1(4) . . . . ?
N14 C119 C120 C11 -3.0(6) . . . . ?
C118 C119 C120 C11 179.3(4) . . . . ?
N14 C119 C120 C137 178.1(4) . . . . ?
C118 C119 C120 C137 0.4(6) . . . . ?
N11 C11 C120 C119 -11.3(6) . . . . ?
C12 C11 C120 C119 170.7(4) . . . . ?
N11 C11 C120 C137 167.6(4) . . . . ?
C12 C11 C120 C137 -10.3(6) . . . . ?
C14 C15 C121 C122 -121.2(4) . . . . ?
C16 C15 C121 C122 60.9(5) . . . . ?
C14 C15 C121 C125 59.2(5) . . . . ?
C16 C15 C121 C125 -118.7(4) . . . . ?
C125 C121 C122 C123 -1.3(6) . . . . ?
C15 C121 C122 C123 179.1(4) . . . . ?
C124 N15 C123 C122 0.1(6) . . . . ?
Zn2 N15 C123 C122 170.6(3) . . . . ?
C121 C122 C123 N15 0.7(6) . . . . ?
C123 N15 C124 C125 -0.3(6) . . . . ?
Zn2 N15 C124 C125 -171.3(3) . . . . ?
N15 C124 C125 C121 -0.3(7) . . . . ?
C122 C121 C125 C124 1.1(6) . . . . ?
C15 C121 C125 C124 -179.3(4) . . . . ?
C111 C110 C126 C131 -67.4(5) . . . . ?
C19 C110 C126 C131 112.3(4) . . . . ?
C111 C110 C126 C127 116.8(4) . . . . ?
C19 C110 C126 C127 -63.6(5) . . . . ?
C131 C126 C127 C128 0.0(6) . . . . ?
C110 C126 C127 C128 175.9(4) . . . . ?
C126 C127 C128 C129 0.2(7) . . . . ?
C127 C128 C129 C130 -0.7(8) . . . . ?
C128 C129 C130 C131 1.0(8) . . . . ?
C127 C126 C131 C130 0.3(7) . . . . ?
C110 C126 C131 C130 -175.6(4) . . . . ?
C129 C130 C131 C126 -0.8(7) . . . . ?
C114 C115 C132 C133 61.5(5) . . . . ?
C116 C115 C132 C133 -116.1(4) . . . . ?
C114 C115 C132 C136 -121.4(4) . . . . ?
C116 C115 C132 C136 61.0(5) . . . . ?
C136 C132 C133 C134 0.9(7) . . . . ?
C115 C132 C133 C134 178.1(4) . . . . ?
C135 N16 C134 C133 -0.9(8) . . . . ?
C132 C133 C134 N16 0.2(8) . . . . ?
C134 N16 C135 C136 0.6(8) . . . . ?
N16 C135 C136 C132 0.5(8) . . . . ?
C133 C132 C136 C135 -1.2(6) . . . . ?
C115 C132 C136 C135 -178.5(4) . . . . ?
C119 C120 C137 C142 122.5(4) . . . . ?
C11 C120 C137 C142 -56.5(5) . . . . ?
C119 C120 C137 C138 -55.7(6) . . . . ?
C11 C120 C137 C138 125.3(4) . . . . ?
C142 C137 C138 C139 -1.1(7) . . . . ?
C120 C137 C138 C139 177.2(5) . . . . ?
C137 C138 C139 C140 -0.1(9) . . . . ?
C138 C139 C140 C141 1.6(8) . . . . ?
C139 C140 C141 C142 -1.9(7) . . . . ?
C138 C137 C142 C141 0.8(6) . . . . ?
C120 C137 C142 C141 -177.5(4) . . . . ?
C140 C141 C142 C137 0.7(6) . . . . ?
C24 N21 C21 C215 -175.0(4) . . . 2_676 ?
Zn2 N21 C21 C215 3.2(6) . . . 2_676 ?
C24 N21 C21 C22 2.8(4) . . . . ?
Zn2 N21 C21 C22 -179.0(3) . . . . ?
N21 C21 C22 C23 -2.1(5) . . . . ?
C215 C21 C22 C23 175.8(4) 2_676 . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C21 N21 C24 C25 178.0(4) . . . . ?
Zn2 N21 C24 C25 -0.2(5) . . . . ?
C21 N21 C24 C23 -2.5(4) . . . . ?
Zn2 N21 C24 C23 179.3(3) . . . . ?
C22 C23 C24 N21 1.2(5) . . . . ?
C22 C23 C24 C25 -179.2(4) . . . . ?
N21 C24 C25 C26 5.4(6) . . . . ?
C23 C24 C25 C26 -174.0(4) . . . . ?
N21 C24 C25 C210 -171.9(3) . . . 1_565 ?
C23 C24 C25 C210 8.6(5) . . . 1_565 ?
C29 N22 C26 C25 179.8(3) . . . . ?
Zn2 N22 C26 C25 5.5(5) . . . . ?
C29 N22 C26 C27 -0.2(4) . . . . ?
Zn2 N22 C26 C27 -174.4(2) . . . . ?
C24 C25 C26 N22 -8.2(6) . . . . ?
C210 C25 C26 N22 169.1(3) 1_565 . . . ?
C24 C25 C26 C27 171.7(4) . . . . ?
C210 C25 C26 C27 -11.0(5) 1_565 . . . ?
N22 C26 C27 C28 0.7(4) . . . . ?
C25 C26 C27 C28 -179.2(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C26 N22 C29 C215 177.7(4) . . . . ?
Zn2 N22 C29 C215 -8.0(5) . . . . ?
C26 N22 C29 C28 -0.4(4) . . . . ?
Zn2 N22 C29 C28 173.9(2) . . . . ?
C27 C28 C29 N22 0.8(4) . . . . ?
C27 C28 C29 C215 -177.3(4) . . . . ?
C214 C210 C211 C212 -4.0(5) . . . . ?
C25 C210 C211 C212 172.9(3) 1_545 . . . ?
C213 N23 C212 C211 3.6(6) . . . . ?
Zn1 N23 C212 C211 -152.2(3) . . . . ?
C210 C211 C212 N23 -0.1(6) . . . . ?
C212 N23 C213 C214 -3.0(5) . . . . ?
Zn1 N23 C213 C214 152.0(3) . . . . ?
N23 C213 C214 C210 -1.1(6) . . . . ?
C211 C210 C214 C213 4.6(5) . . . . ?
C25 C210 C214 C213 -172.5(3) 1_545 . . . ?
N22 C29 C215 C21 3.3(6) . . . 2_676 ?
C28 C29 C215 C21 -178.9(4) . . . 2_676 ?
N22 C29 C215 C216 -179.6(4) . . . . ?
C28 C29 C215 C216 -1.8(6) . . . . ?
C29 C215 C216 C217 -101.9(5) . . . . ?
C21 C215 C216 C217 75.5(5) 2_676 . . . ?
C29 C215 C216 C221 84.1(6) . . . . ?
C21 C215 C216 C221 -98.5(5) 2_676 . . . ?
C221 C216 C217 C218 -1.2(8) . . . . ?
C215 C216 C217 C218 -175.3(5) . . . . ?
C216 C217 C218 C219 0.7(9) . . . . ?
C217 C218 C219 C220 0.3(10) . . . . ?
C218 C219 C220 C221 -0.9(12) . . . . ?
C217 C216 C221 C220 0.6(9) . . . . ?
C215 C216 C221 C220 174.7(6) . . . . ?
C219 C220 C221 C216 0.4(12) . . . . ?
O11S C11S N11S C13S -0.4(16) . . . . ?
O11S C11S N11S C12S -173.9(12) . . . . ?
O21S C21S N21S C23S -5(2) . . . . ?
O21S C21S N21S C22S 172.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 948354'