# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Carl Redshaw'
_publ_contact_author_address     
;
School of Chemical Sciences & Pharmacy
The University of East Anglia
Norwich
NR4 7TJ
UNITED KINGDOM
;

_publ_contact_author_email       CARL.REDSHAW@UEA.AC.UK

_publ_section_title              
;
Synthesis and Disruption of a Tetrametallic Zinc
Hydrazide
;
loop_
_publ_author_name
'Carl Redshaw'
'Mark R.J Elsegood'

# Attachment 'redshaw.cif 5'

# This cif contains 2 structures.
# Redshaw & Elsegood
# Chem Comm, sub: Nov 2005.

data_1
_database_code_depnum_ccdc_archive 'CCDC 290422'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H48 N8 Zn4'
_chemical_formula_weight         614.10

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.5497(4)
_cell_length_b                   14.6647(5)
_cell_length_c                   16.2586(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.473(2)
_cell_angle_gamma                90.00
_cell_volume                     2698.74(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12336
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    3.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_process_details   'SADABS v2.10, Sheldrick, G.M. (2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20882
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5280
_reflns_number_gt                4641
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0604P)^2^+4.9364P] 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         5280
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.12195(4) 0.16561(3) 0.44573(2) 0.03689(13) Uani 1 1 d . . .
Zn2 Zn 0.42241(3) 0.21318(3) 0.56060(2) 0.03434(12) Uani 1 1 d . . .
Zn3 Zn 0.20480(4) 0.38847(3) 0.47751(2) 0.03777(13) Uani 1 1 d . . .
Zn4 Zn 0.17513(4) 0.25461(3) 0.63412(2) 0.03510(12) Uani 1 1 d . . .
C1 C 0.0312(4) 0.0813(4) 0.3589(3) 0.0645(13) Uani 1 1 d . . .
H1A H -0.0419 0.0639 0.3781 0.077 Uiso 1 1 calc R . .
H1B H 0.0066 0.1172 0.3068 0.077 Uiso 1 1 calc R . .
C2 C 0.0857(5) -0.0040(3) 0.3357(4) 0.0771(17) Uani 1 1 d . . .
H2A H 0.1560 0.0108 0.3132 0.116 Uiso 1 1 calc R . .
H2B H 0.0288 -0.0367 0.2931 0.116 Uiso 1 1 calc R . .
H2C H 0.1083 -0.0426 0.3856 0.116 Uiso 1 1 calc R . .
C3 C 0.5945(4) 0.1794(4) 0.5844(3) 0.0616(13) Uani 1 1 d . . .
H3A H 0.6008 0.1122 0.5875 0.074 Uiso 1 1 calc R . .
H3B H 0.6293 0.1996 0.5365 0.074 Uiso 1 1 calc R . .
C4 C 0.6677(5) 0.2188(4) 0.6639(4) 0.0771(16) Uani 1 1 d . . .
H4A H 0.6615 0.2854 0.6624 0.116 Uiso 1 1 calc R . .
H4B H 0.7504 0.2009 0.6685 0.116 Uiso 1 1 calc R . .
H4C H 0.6385 0.1955 0.7125 0.116 Uiso 1 1 calc R . .
C5 C 0.2012(5) 0.5113(3) 0.4225(3) 0.0583(12) Uani 1 1 d . . .
H5A H 0.1704 0.5555 0.4589 0.070 Uiso 1 1 calc R . .
H5B H 0.2840 0.5289 0.4225 0.070 Uiso 1 1 calc R . .
C6 C 0.1336(8) 0.5236(4) 0.3369(4) 0.109(3) Uani 1 1 d . . .
H6A H 0.1708 0.4887 0.2977 0.164 Uiso 1 1 calc R . .
H6B H 0.1323 0.5884 0.3220 0.164 Uiso 1 1 calc R . .
H6C H 0.0526 0.5020 0.3337 0.164 Uiso 1 1 calc R . .
C7 C 0.1284(4) 0.2425(3) 0.7467(3) 0.0514(10) Uani 1 1 d . . .
H7A H 0.0420 0.2324 0.7370 0.062 Uiso 1 1 calc R . .
H7B H 0.1670 0.1873 0.7747 0.062 Uiso 1 1 calc R . .
C8 C 0.1580(4) 0.3209(3) 0.8049(3) 0.0522(10) Uani 1 1 d . . .
H8A H 0.2419 0.3359 0.8107 0.078 Uiso 1 1 calc R . .
H8B H 0.1418 0.3046 0.8600 0.078 Uiso 1 1 calc R . .
H8C H 0.1100 0.3737 0.7826 0.078 Uiso 1 1 calc R . .
N1 N 0.0034(3) 0.2685(2) 0.4764(2) 0.0423(7) Uani 1 1 d . . .
C9 C -0.0566(4) 0.3191(3) 0.4014(3) 0.0555(11) Uani 1 1 d . . .
H9A H -0.1045 0.3682 0.4184 0.083 Uiso 1 1 calc R . .
H9B H -0.1078 0.2774 0.3633 0.083 Uiso 1 1 calc R . .
H9C H 0.0026 0.3453 0.3727 0.083 Uiso 1 1 calc R . .
C10 C -0.0867(4) 0.2284(3) 0.5192(3) 0.0567(11) Uani 1 1 d . . .
H10A H -0.0474 0.1938 0.5685 0.085 Uiso 1 1 calc R . .
H10B H -0.1382 0.1875 0.4804 0.085 Uiso 1 1 calc R . .
H10C H -0.1342 0.2773 0.5369 0.085 Uiso 1 1 calc R . .
N2 N 0.0797(3) 0.3298(2) 0.5344(2) 0.0394(7) Uani 1 1 d . . .
H2 H 0.0350 0.3745 0.5541 0.047 Uiso 1 1 calc R . .
N3 N 0.3115(3) 0.1019(2) 0.58699(19) 0.0395(7) Uani 1 1 d . . .
C11 C 0.3510(4) 0.0857(3) 0.6781(2) 0.0517(10) Uani 1 1 d . . .
H11A H 0.3522 0.1437 0.7083 0.078 Uiso 1 1 calc R . .
H11B H 0.4306 0.0594 0.6889 0.078 Uiso 1 1 calc R . .
H11C H 0.2965 0.0434 0.6975 0.078 Uiso 1 1 calc R . .
C12 C 0.3210(4) 0.0139(3) 0.5438(3) 0.0517(10) Uani 1 1 d . . .
H12A H 0.2794 -0.0337 0.5689 0.078 Uiso 1 1 calc R . .
H12B H 0.4044 -0.0029 0.5499 0.078 Uiso 1 1 calc R . .
H12C H 0.2854 0.0200 0.4841 0.078 Uiso 1 1 calc R . .
N4 N 0.1897(3) 0.1341(2) 0.56866(19) 0.0379(7) Uani 1 1 d . . .
H4 H 0.1420 0.0900 0.5861 0.046 Uiso 1 1 calc R . .
N5 N 0.3562(3) 0.2438(2) 0.4304(2) 0.0447(8) Uani 1 1 d . . .
C13 C 0.4239(4) 0.3179(3) 0.3990(3) 0.0531(10) Uani 1 1 d . . .
H13A H 0.3980 0.3235 0.3381 0.080 Uiso 1 1 calc R . .
H13B H 0.5084 0.3033 0.4124 0.080 Uiso 1 1 calc R . .
H13C H 0.4100 0.3756 0.4259 0.080 Uiso 1 1 calc R . .
C14 C 0.3687(4) 0.1602(3) 0.3774(3) 0.0493(10) Uani 1 1 d . . .
H14A H 0.3209 0.1103 0.3930 0.074 Uiso 1 1 calc R . .
H14B H 0.4518 0.1415 0.3872 0.074 Uiso 1 1 calc R . .
H14C H 0.3415 0.1749 0.3179 0.074 Uiso 1 1 calc R . .
N6 N 0.2326(3) 0.2684(2) 0.4176(2) 0.0437(7) Uani 1 1 d . . .
H6 H 0.2088 0.2797 0.3605 0.052 Uiso 1 1 calc R . .
N7 N 0.3359(3) 0.39672(19) 0.59500(18) 0.0327(6) Uani 1 1 d . . .
C15 C 0.4550(3) 0.4320(3) 0.5931(2) 0.0419(8) Uani 1 1 d . . .
H15A H 0.4993 0.4401 0.6506 0.063 Uiso 1 1 calc R . .
H15B H 0.4482 0.4908 0.5638 0.063 Uiso 1 1 calc R . .
H15C H 0.4967 0.3886 0.5635 0.063 Uiso 1 1 calc R . .
C16 C 0.2826(4) 0.4576(3) 0.6498(2) 0.0398(8) Uani 1 1 d . . .
H16A H 0.2018 0.4376 0.6501 0.060 Uiso 1 1 calc R . .
H16B H 0.2813 0.5203 0.6286 0.060 Uiso 1 1 calc R . .
H16C H 0.3296 0.4553 0.7071 0.060 Uiso 1 1 calc R . .
N8 N 0.3438(3) 0.30387(19) 0.62813(17) 0.0316(6) Uani 1 1 d . . .
H8 H 0.3882 0.3056 0.6825 0.038 Uiso 1 1 calc R . .

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 0.0363(2) 0.0421(2) 0.0311(2) -0.00554(16) 0.00380(16) -0.00587(17)
Zn2 0.0313(2) 0.0374(2) 0.0332(2) -0.00429(16) 0.00358(16) 0.00409(16)
Zn3 0.0509(3) 0.0312(2) 0.0308(2) 0.00207(15) 0.00712(18) 0.00312(17)
Zn4 0.0396(2) 0.0406(2) 0.0278(2) -0.00250(16) 0.01320(17) -0.00389(17)
C1 0.056(3) 0.070(3) 0.060(3) -0.027(2) -0.003(2) -0.004(2)
C2 0.091(4) 0.045(3) 0.077(3) -0.017(2) -0.027(3) 0.003(3)
C3 0.047(2) 0.080(3) 0.053(3) -0.025(2) -0.001(2) 0.017(2)
C4 0.051(3) 0.093(4) 0.079(4) -0.021(3) -0.006(3) 0.007(3)
C5 0.082(3) 0.039(2) 0.051(2) 0.0098(18) 0.005(2) 0.003(2)
C6 0.182(8) 0.072(4) 0.056(3) 0.031(3) -0.019(4) -0.028(4)
C7 0.058(3) 0.061(3) 0.041(2) -0.0073(19) 0.0225(19) -0.013(2)
C8 0.049(2) 0.062(3) 0.048(2) -0.004(2) 0.0158(19) -0.005(2)
N1 0.0375(16) 0.0419(17) 0.0444(18) -0.0040(14) 0.0010(14) -0.0006(14)
C9 0.047(2) 0.058(3) 0.055(3) -0.004(2) -0.0075(19) 0.008(2)
C10 0.045(2) 0.059(3) 0.067(3) -0.008(2) 0.014(2) -0.009(2)
N2 0.0366(16) 0.0388(17) 0.0418(17) -0.0065(13) 0.0054(13) 0.0009(13)
N3 0.0498(18) 0.0306(15) 0.0357(16) 0.0006(12) 0.0024(13) 0.0040(13)
C11 0.072(3) 0.043(2) 0.037(2) 0.0078(17) 0.0021(19) 0.001(2)
C12 0.068(3) 0.032(2) 0.051(2) -0.0018(17) 0.004(2) 0.0054(19)
N4 0.0427(17) 0.0351(15) 0.0368(16) 0.0001(13) 0.0097(13) -0.0061(13)
N5 0.0397(17) 0.0500(19) 0.0448(18) 0.0017(15) 0.0091(14) -0.0037(14)
C13 0.057(3) 0.056(3) 0.051(2) -0.003(2) 0.023(2) -0.009(2)
C14 0.048(2) 0.059(3) 0.043(2) -0.0106(18) 0.0143(18) 0.0061(19)
N6 0.0450(18) 0.0488(18) 0.0374(16) -0.0008(14) 0.0082(14) 0.0034(15)
N7 0.0398(16) 0.0283(14) 0.0313(14) -0.0016(11) 0.0100(12) -0.0006(12)
C15 0.044(2) 0.041(2) 0.042(2) -0.0033(16) 0.0117(16) -0.0103(16)
C16 0.048(2) 0.0351(18) 0.0364(18) -0.0059(15) 0.0089(15) 0.0040(16)
N8 0.0385(15) 0.0304(14) 0.0260(13) 0.0017(11) 0.0068(11) 0.0007(12)

_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 C1 2.008(4) . ?
Zn1 N4 2.049(3) . ?
Zn1 N6 2.085(4) . ?
Zn1 N1 2.162(3) . ?
Zn2 C3 2.010(4) . ?
Zn2 N8 2.048(3) . ?
Zn2 N5 2.150(3) . ?
Zn2 N3 2.169(3) . ?
Zn3 C5 2.008(4) . ?
Zn3 N2 2.053(3) . ?
Zn3 N6 2.068(3) . ?
Zn3 N7 2.192(3) . ?
Zn4 C7 2.016(4) . ?
Zn4 N2 2.085(3) . ?
Zn4 N4 2.087(3) . ?
Zn4 N8 2.098(3) . ?
C1 C2 1.483(7) . ?
C3 C4 1.511(7) . ?
C5 C6 1.465(7) . ?
C7 C8 1.486(6) . ?
N1 N2 1.465(4) . ?
N1 C9 1.478(5) . ?
N1 C10 1.483(5) . ?
N3 N4 1.457(5) . ?
N3 C11 1.480(5) . ?
N3 C12 1.484(5) . ?
N5 N6 1.446(5) . ?
N5 C13 1.487(5) . ?
N5 C14 1.523(5) . ?
N7 N8 1.460(4) . ?
N7 C15 1.476(5) . ?
N7 C16 1.480(4) . ?

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
C1 Zn1 N4 126.27(19) . . ?
C1 Zn1 N6 123.2(2) . . ?
N4 Zn1 N6 104.19(13) . . ?
C1 Zn1 N1 109.02(17) . . ?
N4 Zn1 N1 93.96(12) . . ?
N6 Zn1 N1 89.43(13) . . ?
C3 Zn2 N8 125.69(15) . . ?
C3 Zn2 N5 112.70(17) . . ?
N8 Zn2 N5 106.43(12) . . ?
C3 Zn2 N3 112.15(19) . . ?
N8 Zn2 N3 92.30(11) . . ?
N5 Zn2 N3 104.09(12) . . ?
C5 Zn3 N2 128.52(18) . . ?
C5 Zn3 N6 123.05(17) . . ?
N2 Zn3 N6 92.55(13) . . ?
C5 Zn3 N7 106.74(16) . . ?
N2 Zn3 N7 93.23(11) . . ?
N6 Zn3 N7 108.20(12) . . ?
C7 Zn4 N2 123.85(17) . . ?
C7 Zn4 N4 116.84(16) . . ?
N2 Zn4 N4 97.77(12) . . ?
C7 Zn4 N8 119.42(15) . . ?
N2 Zn4 N8 97.69(12) . . ?
N4 Zn4 N8 95.62(12) . . ?
C2 C1 Zn1 120.6(3) . . ?
C4 C3 Zn2 115.7(3) . . ?
C6 C5 Zn3 119.6(4) . . ?
C8 C7 Zn4 116.2(3) . . ?
N2 N1 C9 110.3(3) . . ?
N2 N1 C10 109.3(3) . . ?
C9 N1 C10 109.2(3) . . ?
N2 N1 Zn1 104.4(2) . . ?
C9 N1 Zn1 112.0(3) . . ?
C10 N1 Zn1 111.5(3) . . ?
N1 N2 Zn3 110.8(2) . . ?
N1 N2 Zn4 109.5(2) . . ?
Zn3 N2 Zn4 105.17(14) . . ?
N4 N3 C11 110.5(3) . . ?
N4 N3 C12 110.1(3) . . ?
C11 N3 C12 107.3(3) . . ?
N4 N3 Zn2 107.5(2) . . ?
C11 N3 Zn2 104.0(2) . . ?
C12 N3 Zn2 117.3(3) . . ?
N3 N4 Zn1 116.0(2) . . ?
N3 N4 Zn4 110.0(2) . . ?
Zn1 N4 Zn4 104.62(14) . . ?
N6 N5 C13 109.9(3) . . ?
N6 N5 C14 108.7(3) . . ?
C13 N5 C14 106.2(3) . . ?
N6 N5 Zn2 110.0(2) . . ?
C13 N5 Zn2 112.5(3) . . ?
C14 N5 Zn2 109.5(3) . . ?
N5 N6 Zn3 112.7(2) . . ?
N5 N6 Zn1 114.8(2) . . ?
Zn3 N6 Zn1 110.67(15) . . ?
N8 N7 C15 110.2(3) . . ?
N8 N7 C16 110.1(3) . . ?
C15 N7 C16 107.6(3) . . ?
N8 N7 Zn3 104.56(18) . . ?
C15 N7 Zn3 119.1(2) . . ?
C16 N7 Zn3 105.1(2) . . ?
N7 N8 Zn2 114.16(19) . . ?
N7 N8 Zn4 110.4(2) . . ?
Zn2 N8 Zn4 108.42(13) . . ?

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
N4 Zn1 C1 C2 -60.4(6) . . . . ?
N6 Zn1 C1 C2 87.2(5) . . . . ?
N1 Zn1 C1 C2 -170.5(5) . . . . ?
N8 Zn2 C3 C4 5.9(6) . . . . ?
N5 Zn2 C3 C4 138.6(4) . . . . ?
N3 Zn2 C3 C4 -104.3(5) . . . . ?
N2 Zn3 C5 C6 -80.1(6) . . . . ?
N6 Zn3 C5 C6 45.8(6) . . . . ?
N7 Zn3 C5 C6 171.6(5) . . . . ?
N2 Zn4 C7 C8 -79.2(4) . . . . ?
N4 Zn4 C7 C8 159.4(3) . . . . ?
N8 Zn4 C7 C8 45.1(4) . . . . ?
C1 Zn1 N1 N2 -175.6(3) . . . . ?
N4 Zn1 N1 N2 53.8(2) . . . . ?
N6 Zn1 N1 N2 -50.4(2) . . . . ?
C1 Zn1 N1 C9 -56.3(3) . . . . ?
N4 Zn1 N1 C9 173.1(3) . . . . ?
N6 Zn1 N1 C9 68.9(3) . . . . ?
C1 Zn1 N1 C10 66.5(3) . . . . ?
N4 Zn1 N1 C10 -64.2(3) . . . . ?
N6 Zn1 N1 C10 -168.3(3) . . . . ?
C9 N1 N2 Zn3 -59.2(3) . . . . ?
C10 N1 N2 Zn3 -179.2(3) . . . . ?
Zn1 N1 N2 Zn3 61.3(2) . . . . ?
C9 N1 N2 Zn4 -174.7(3) . . . . ?
C10 N1 N2 Zn4 65.2(3) . . . . ?
Zn1 N1 N2 Zn4 -54.2(2) . . . . ?
C5 Zn3 N2 N1 96.8(3) . . . . ?
N6 Zn3 N2 N1 -40.4(2) . . . . ?
N7 Zn3 N2 N1 -148.8(2) . . . . ?
C5 Zn3 N2 Zn4 -145.01(19) . . . . ?
N6 Zn3 N2 Zn4 77.83(14) . . . . ?
N7 Zn3 N2 Zn4 -30.57(14) . . . . ?
C7 Zn4 N2 N1 -98.0(3) . . . . ?
N4 Zn4 N2 N1 31.8(2) . . . . ?
N8 Zn4 N2 N1 128.6(2) . . . . ?
C7 Zn4 N2 Zn3 142.95(17) . . . . ?
N4 Zn4 N2 Zn3 -87.25(14) . . . . ?
N8 Zn4 N2 Zn3 9.53(15) . . . . ?
C3 Zn2 N3 N4 179.3(2) . . . . ?
N8 Zn2 N3 N4 49.0(2) . . . . ?
N5 Zn2 N3 N4 -58.6(2) . . . . ?
C3 Zn2 N3 C11 62.1(3) . . . . ?
N8 Zn2 N3 C11 -68.2(3) . . . . ?
N5 Zn2 N3 C11 -175.7(2) . . . . ?
C3 Zn2 N3 C12 -56.1(3) . . . . ?
N8 Zn2 N3 C12 173.6(3) . . . . ?
N5 Zn2 N3 C12 66.0(3) . . . . ?
C11 N3 N4 Zn1 177.4(2) . . . . ?
C12 N3 N4 Zn1 -64.3(3) . . . . ?
Zn2 N3 N4 Zn1 64.6(2) . . . . ?
C11 N3 N4 Zn4 58.9(3) . . . . ?
C12 N3 N4 Zn4 177.2(2) . . . . ?
Zn2 N3 N4 Zn4 -53.9(2) . . . . ?
C1 Zn1 N4 N3 92.6(3) . . . . ?
N6 Zn1 N4 N3 -59.9(3) . . . . ?
N1 Zn1 N4 N3 -150.3(2) . . . . ?
C1 Zn1 N4 Zn4 -146.0(2) . . . . ?
N6 Zn1 N4 Zn4 61.54(16) . . . . ?
N1 Zn1 N4 Zn4 -28.87(15) . . . . ?
C7 Zn4 N4 N3 -93.6(3) . . . . ?
N2 Zn4 N4 N3 132.0(2) . . . . ?
N8 Zn4 N4 N3 33.5(2) . . . . ?
C7 Zn4 N4 Zn1 141.11(18) . . . . ?
N2 Zn4 N4 Zn1 6.76(15) . . . . ?
N8 Zn4 N4 Zn1 -91.82(13) . . . . ?
C3 Zn2 N5 N6 -179.4(3) . . . . ?
N8 Zn2 N5 N6 -37.9(3) . . . . ?
N3 Zn2 N5 N6 58.8(3) . . . . ?
C3 Zn2 N5 C13 -56.6(3) . . . . ?
N8 Zn2 N5 C13 84.9(3) . . . . ?
N3 Zn2 N5 C13 -178.4(3) . . . . ?
C3 Zn2 N5 C14 61.2(3) . . . . ?
N8 Zn2 N5 C14 -157.3(2) . . . . ?
N3 Zn2 N5 C14 -60.6(3) . . . . ?
C13 N5 N6 Zn3 -58.8(3) . . . . ?
C14 N5 N6 Zn3 -174.6(2) . . . . ?
Zn2 N5 N6 Zn3 65.5(3) . . . . ?
C13 N5 N6 Zn1 173.4(3) . . . . ?
C14 N5 N6 Zn1 57.6(3) . . . . ?
Zn2 N5 N6 Zn1 -62.3(3) . . . . ?
C5 Zn3 N6 N5 90.7(3) . . . . ?
N2 Zn3 N6 N5 -128.7(3) . . . . ?
N7 Zn3 N6 N5 -34.4(3) . . . . ?
C5 Zn3 N6 Zn1 -139.3(2) . . . . ?
N2 Zn3 N6 Zn1 1.30(16) . . . . ?
N7 Zn3 N6 Zn1 95.54(16) . . . . ?
C1 Zn1 N6 N5 -96.1(3) . . . . ?
N4 Zn1 N6 N5 57.4(3) . . . . ?
N1 Zn1 N6 N5 151.4(3) . . . . ?
C1 Zn1 N6 Zn3 135.0(2) . . . . ?
N4 Zn1 N6 Zn3 -71.43(17) . . . . ?
N1 Zn1 N6 Zn3 22.51(16) . . . . ?
C5 Zn3 N7 N8 -174.5(2) . . . . ?
N2 Zn3 N7 N8 53.6(2) . . . . ?
N6 Zn3 N7 N8 -40.2(2) . . . . ?
C5 Zn3 N7 C15 -50.9(3) . . . . ?
N2 Zn3 N7 C15 177.1(3) . . . . ?
N6 Zn3 N7 C15 83.4(3) . . . . ?
C5 Zn3 N7 C16 69.6(3) . . . . ?
N2 Zn3 N7 C16 -62.3(2) . . . . ?
N6 Zn3 N7 C16 -156.1(2) . . . . ?
C15 N7 N8 Zn2 -59.1(3) . . . . ?
C16 N7 N8 Zn2 -177.6(2) . . . . ?
Zn3 N7 N8 Zn2 70.0(2) . . . . ?
C15 N7 N8 Zn4 178.5(2) . . . . ?
C16 N7 N8 Zn4 60.0(3) . . . . ?
Zn3 N7 N8 Zn4 -52.45(19) . . . . ?
C3 Zn2 N8 N7 93.7(3) . . . . ?
N5 Zn2 N8 N7 -41.3(2) . . . . ?
N3 Zn2 N8 N7 -146.7(2) . . . . ?
C3 Zn2 N8 Zn4 -142.8(2) . . . . ?
N5 Zn2 N8 Zn4 82.19(14) . . . . ?
N3 Zn2 N8 Zn4 -23.23(14) . . . . ?
C7 Zn4 N8 N7 -106.9(2) . . . . ?
N2 Zn4 N8 N7 29.2(2) . . . . ?
N4 Zn4 N8 N7 127.9(2) . . . . ?
C7 Zn4 N8 Zn2 127.34(18) . . . . ?
N2 Zn4 N8 Zn2 -96.50(14) . . . . ?
N4 Zn4 N8 Zn2 2.15(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.100

#===END

data_cr185
_database_code_depnum_ccdc_archive 'CCDC 290423'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H51 Li N8 Zn4'
_chemical_formula_weight         648.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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)/n

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

_cell_length_a                   12.9610(6)
_cell_length_b                   14.6764(7)
_cell_length_c                   15.5138(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.069(2)
_cell_angle_gamma                90.00
_cell_volume                     2921.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    7993
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      30.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'SADABS v2.10, Sheldrick, G.M. (2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     0.67650
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        3
_diffrn_reflns_number            34776
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         31.09
_reflns_number_total             9877
_reflns_number_gt                8625
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0386P)^2^+0.7243P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom & difmaps'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9877
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_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 0.398513(13) 0.233118(12) 0.314728(12) 0.02951(5) Uani 1 1 d . . .
C1 C 0.24862(13) 0.21492(13) 0.33454(13) 0.0392(4) Uani 1 1 d . . .
C2 C 0.20892(19) 0.29578(16) 0.38192(19) 0.0590(6) Uani 1 1 d . . .
H2A H 0.2155 0.3515 0.3483 0.088 Uiso 1 1 calc R . .
H2B H 0.2502 0.3018 0.4396 0.088 Uiso 1 1 calc R . .
H2C H 0.1356 0.2860 0.3883 0.088 Uiso 1 1 calc R . .
C3 C 0.17504(16) 0.20511(19) 0.24886(16) 0.0586(6) Uani 1 1 d . . .
H3A H 0.1978 0.1540 0.2155 0.088 Uiso 1 1 calc R . .
H3B H 0.1761 0.2614 0.2149 0.088 Uiso 1 1 calc R . .
H3C H 0.1041 0.1937 0.2613 0.088 Uiso 1 1 calc R . .
C4 C 0.24245(19) 0.13077(15) 0.38771(17) 0.0561(5) Uani 1 1 d . . .
H4A H 0.1699 0.1200 0.3961 0.084 Uiso 1 1 calc R . .
H4B H 0.2853 0.1385 0.4445 0.084 Uiso 1 1 calc R . .
H4C H 0.2681 0.0786 0.3574 0.084 Uiso 1 1 calc R . .
Zn2 Zn 0.544280(13) 0.297869(12) 0.176014(11) 0.02798(5) Uani 1 1 d . . .
C5 C 0.58218(16) 0.35835(15) 0.06752(12) 0.0421(4) Uani 1 1 d . . .
H5A H 0.6295(19) 0.3185(17) 0.0469(16) 0.051 Uiso 1 1 d . . .
H5B H 0.6108(19) 0.4198(18) 0.0738(16) 0.051 Uiso 1 1 d . . .
C6 C 0.4860(2) 0.3670(3) 0.00066(17) 0.0828(10) Uani 1 1 d . . .
H6A H 0.4601 0.3062 -0.0171 0.124 Uiso 1 1 calc R . .
H6B H 0.5035 0.4000 -0.0503 0.124 Uiso 1 1 calc R . .
H6C H 0.4321 0.4005 0.0259 0.124 Uiso 1 1 calc R . .
Zn3 Zn 0.612944(14) 0.126453(11) 0.294113(12) 0.02717(5) Uani 1 1 d . . .
C7 C 0.68239(13) 0.00254(10) 0.31071(12) 0.0339(3) Uani 1 1 d . . .
H7A H 0.6802(16) -0.0269(15) 0.2556(14) 0.041 Uiso 1 1 d . . .
H7B H 0.7487(18) 0.0099(15) 0.3335(14) 0.041 Uiso 1 1 d . . .
C8 C 0.62774(18) -0.05906(13) 0.36984(16) 0.0469(5) Uani 1 1 d . . .
H8A H 0.658(2) -0.122(2) 0.3813(19) 0.070 Uiso 1 1 d . . .
H8B H 0.557(2) -0.066(2) 0.3472(18) 0.070 Uiso 1 1 d . . .
H8C H 0.624(2) -0.033(2) 0.4231(19) 0.070 Uiso 1 1 d . . .
Zn4 Zn 0.630621(13) 0.326406(11) 0.373871(11) 0.02696(5) Uani 1 1 d . . .
C9 C 0.71970(16) 0.41461(14) 0.45052(14) 0.0485(4) Uani 1 1 d . . .
H9A H 0.7658 0.3795 0.4948 0.058 Uiso 1 1 calc R . .
H9B H 0.7648 0.4476 0.4144 0.058 Uiso 1 1 calc R . .
C10 C 0.6605(2) 0.48456(18) 0.49724(18) 0.0695(7) Uani 1 1 d . . .
H10A H 0.6177 0.5225 0.4542 0.104 Uiso 1 1 calc R . .
H10B H 0.7102 0.5231 0.5342 0.104 Uiso 1 1 calc R . .
H10C H 0.6155 0.4530 0.5334 0.104 Uiso 1 1 calc R . .
N1 N 0.47460(10) 0.35772(8) 0.32971(9) 0.0286(2) Uani 1 1 d . . .
H1 H 0.4486(16) 0.3974(14) 0.3686(14) 0.034 Uiso 1 1 d . . .
N2 N 0.46793(10) 0.40267(9) 0.24538(9) 0.0317(3) Uani 1 1 d . . .
C11 C 0.35833(14) 0.41831(14) 0.20879(14) 0.0448(4) Uani 1 1 d . . .
H11A H 0.3223 0.3597 0.1995 0.067 Uiso 1 1 calc R . .
H11B H 0.3552 0.4504 0.1531 0.067 Uiso 1 1 calc R . .
H11C H 0.3245 0.4553 0.2494 0.067 Uiso 1 1 calc R . .
C12 C 0.52236(15) 0.49074(11) 0.25456(13) 0.0408(4) Uani 1 1 d . . .
H12A H 0.4889 0.5303 0.2933 0.061 Uiso 1 1 calc R . .
H12B H 0.5191 0.5196 0.1973 0.061 Uiso 1 1 calc R . .
H12C H 0.5954 0.4810 0.2792 0.061 Uiso 1 1 calc R . .
N3 N 0.43517(10) 0.20250(9) 0.18896(9) 0.0308(3) Uani 1 1 d . . .
H3 H 0.3822(17) 0.2003(15) 0.1492(14) 0.037 Uiso 1 1 d . . .
N4 N 0.48228(11) 0.11212(9) 0.18799(10) 0.0339(3) Uani 1 1 d . . .
C13 C 0.40744(15) 0.04207(12) 0.20671(15) 0.0457(4) Uani 1 1 d . . .
H13A H 0.3895 0.0516 0.2653 0.069 Uiso 1 1 calc R . .
H13B H 0.4387 -0.0184 0.2033 0.069 Uiso 1 1 calc R . .
H13C H 0.3443 0.0464 0.1640 0.069 Uiso 1 1 calc R . .
C14 C 0.51350(15) 0.09287(14) 0.10233(12) 0.0446(4) Uani 1 1 d . . .
H14A H 0.4518 0.0932 0.0579 0.067 Uiso 1 1 calc R . .
H14B H 0.5469 0.0329 0.1035 0.067 Uiso 1 1 calc R . .
H14C H 0.5626 0.1396 0.0885 0.067 Uiso 1 1 calc R . .
N5 N 0.51826(10) 0.15952(9) 0.38650(9) 0.0298(2) Uani 1 1 d . . .
H5 H 0.4976(16) 0.1105(14) 0.4114(14) 0.036 Uiso 1 1 d . . .
N6 N 0.57743(11) 0.21677(9) 0.45283(9) 0.0318(3) Uani 1 1 d . . .
C15 C 0.51018(15) 0.25099(13) 0.51459(12) 0.0413(4) Uani 1 1 d . . .
H15A H 0.4520 0.2854 0.4829 0.062 Uiso 1 1 calc R . .
H15B H 0.5508 0.2909 0.5573 0.062 Uiso 1 1 calc R . .
H15C H 0.4830 0.1995 0.5447 0.062 Uiso 1 1 calc R . .
C16 C 0.66455(16) 0.16607(14) 0.50102(12) 0.0441(4) Uani 1 1 d . . .
H16A H 0.6374 0.1164 0.5336 0.066 Uiso 1 1 calc R . .
H16B H 0.7065 0.2072 0.5417 0.066 Uiso 1 1 calc R . .
H16C H 0.7080 0.1408 0.4600 0.066 Uiso 1 1 calc R . .
N7 N 0.65950(9) 0.25323(8) 0.26863(8) 0.0253(2) Uani 1 1 d . . .
N8 N 0.76578(10) 0.26139(9) 0.24290(9) 0.0304(2) Uani 1 1 d . . .
C17 C 0.78209(14) 0.19184(12) 0.17846(13) 0.0390(4) Uani 1 1 d . . .
H17A H 0.8520 0.1986 0.1621 0.058 Uiso 1 1 calc R . .
H17B H 0.7299 0.1992 0.1267 0.058 Uiso 1 1 calc R . .
H17C H 0.7752 0.1312 0.2034 0.058 Uiso 1 1 calc R . .
C18 C 0.84455(14) 0.24937(16) 0.31851(14) 0.0468(4) Uani 1 1 d . . .
H18A H 0.8371 0.1889 0.3436 0.070 Uiso 1 1 calc R . .
H18B H 0.8357 0.2961 0.3620 0.070 Uiso 1 1 calc R . .
H18C H 0.9140 0.2550 0.3009 0.070 Uiso 1 1 calc R . .
Li1 Li 0.7200(3) 0.3748(2) 0.1866(2) 0.0421(7) Uani 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 0.02347(8) 0.02565(8) 0.03898(10) -0.00215(6) 0.00291(7) -0.00266(6)
C1 0.0298(7) 0.0396(8) 0.0493(9) -0.0082(7) 0.0092(7) -0.0063(6)
C2 0.0501(12) 0.0517(12) 0.0789(16) -0.0129(11) 0.0220(11) -0.0020(9)
C3 0.0342(9) 0.0748(15) 0.0644(14) -0.0010(11) -0.0018(9) -0.0148(10)
C4 0.0580(13) 0.0500(11) 0.0640(13) -0.0068(10) 0.0217(11) -0.0144(10)
Zn2 0.02690(9) 0.02612(8) 0.02955(9) 0.00290(6) -0.00081(6) 0.00093(6)
C5 0.0409(9) 0.0494(10) 0.0344(8) 0.0109(7) -0.0003(7) -0.0008(8)
C6 0.0619(15) 0.130(3) 0.0491(12) 0.0388(15) -0.0185(11) -0.0249(16)
Zn3 0.02793(8) 0.01961(7) 0.03359(9) 0.00186(6) 0.00298(6) 0.00184(6)
C7 0.0342(8) 0.0237(6) 0.0445(9) 0.0045(6) 0.0077(6) 0.0045(6)
C8 0.0548(11) 0.0301(8) 0.0603(12) 0.0136(8) 0.0234(10) 0.0105(8)
Zn4 0.02525(8) 0.02454(8) 0.02998(9) -0.00251(6) -0.00007(6) -0.00209(6)
C9 0.0403(9) 0.0449(10) 0.0565(11) -0.0154(9) -0.0070(8) -0.0093(8)
C10 0.0796(17) 0.0541(13) 0.0697(15) -0.0312(12) -0.0074(13) -0.0009(12)
N1 0.0276(6) 0.0233(5) 0.0345(6) -0.0015(5) 0.0035(5) 0.0011(4)
N2 0.0294(6) 0.0240(5) 0.0404(7) 0.0030(5) 0.0006(5) 0.0032(5)
C11 0.0349(8) 0.0434(9) 0.0532(10) 0.0063(8) -0.0039(7) 0.0125(7)
C12 0.0451(9) 0.0237(6) 0.0536(10) 0.0057(7) 0.0068(8) 0.0011(6)
N3 0.0254(6) 0.0276(6) 0.0373(7) -0.0036(5) -0.0035(5) 0.0003(5)
N4 0.0328(6) 0.0257(6) 0.0416(7) -0.0081(5) -0.0007(5) -0.0013(5)
C13 0.0413(9) 0.0293(7) 0.0644(12) -0.0074(8) -0.0005(8) -0.0089(7)
C14 0.0434(9) 0.0455(9) 0.0428(9) -0.0154(8) -0.0016(7) 0.0032(8)
N5 0.0302(6) 0.0238(5) 0.0352(6) 0.0025(5) 0.0045(5) -0.0027(5)
N6 0.0322(6) 0.0328(6) 0.0298(6) 0.0007(5) 0.0026(5) 0.0004(5)
C15 0.0464(10) 0.0450(9) 0.0345(8) -0.0005(7) 0.0124(7) -0.0011(8)
C16 0.0459(10) 0.0476(10) 0.0365(8) 0.0073(7) -0.0029(7) 0.0070(8)
N7 0.0220(5) 0.0226(5) 0.0306(6) 0.0019(4) 0.0017(4) 0.0003(4)
N8 0.0241(5) 0.0301(6) 0.0372(6) 0.0019(5) 0.0053(5) 0.0001(5)
C17 0.0389(8) 0.0320(7) 0.0488(9) 0.0019(7) 0.0159(7) 0.0040(6)
C18 0.0245(7) 0.0641(12) 0.0502(10) 0.0020(9) -0.0004(7) 0.0044(7)
Li1 0.0377(15) 0.0275(13) 0.0596(19) 0.0026(12) 0.0020(14) -0.0050(11)

_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 C1 2.0267(17) . ?
Zn1 N1 2.0751(13) . ?
Zn1 N5 2.0809(13) . ?
Zn1 N3 2.1201(15) . ?
C1 C4 1.494(3) . ?
C1 C2 1.523(3) . ?
C1 C3 1.530(3) . ?
Zn2 N3 2.0197(14) . ?
Zn2 C5 2.0234(18) . ?
Zn2 N7 2.0302(12) . ?
Zn2 N2 2.1913(14) . ?
C5 C6 1.511(3) . ?
C5 Li1 2.395(4) . ?
Zn3 N7 2.0123(12) . ?
Zn3 C7 2.0295(15) . ?
Zn3 N5 2.0711(14) . ?
Zn3 N4 2.2000(14) . ?
C7 C8 1.531(2) . ?
C7 Li1 2.258(3) 2_645 ?
C8 Li1 2.467(4) 2_645 ?
Zn4 C9 2.0093(18) . ?
Zn4 N7 2.0325(13) . ?
Zn4 N1 2.0931(13) . ?
Zn4 N6 2.1913(14) . ?
C9 C10 1.525(3) . ?
N1 N2 1.4568(19) . ?
N2 C12 1.470(2) . ?
N2 C11 1.472(2) . ?
N3 N4 1.4611(18) . ?
N4 C14 1.470(2) . ?
N4 C13 1.470(2) . ?
N5 N6 1.4601(18) . ?
N6 C16 1.466(2) . ?
N6 C15 1.471(2) . ?
N7 N8 1.4918(17) . ?
N7 Li1 2.388(3) . ?
N8 C18 1.454(2) . ?
N8 C17 1.465(2) . ?
N8 Li1 1.934(3) . ?
Li1 C7 2.258(3) 2_655 ?
Li1 C8 2.467(4) 2_655 ?

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
C1 Zn1 N1 123.35(6) . . ?
C1 Zn1 N5 120.61(7) . . ?
N1 Zn1 N5 95.19(5) . . ?
C1 Zn1 N3 117.07(7) . . ?
N1 Zn1 N3 97.21(5) . . ?
N5 Zn1 N3 97.80(5) . . ?
C4 C1 C2 109.26(18) . . ?
C4 C1 C3 109.08(17) . . ?
C2 C1 C3 106.32(19) . . ?
C4 C1 Zn1 108.63(14) . . ?
C2 C1 Zn1 111.50(13) . . ?
C3 C1 Zn1 111.99(14) . . ?
N3 Zn2 C5 129.93(7) . . ?
N3 Zn2 N7 99.31(5) . . ?
C5 Zn2 N7 119.34(7) . . ?
N3 Zn2 N2 93.83(5) . . ?
C5 Zn2 N2 106.24(7) . . ?
N7 Zn2 N2 102.53(5) . . ?
C6 C5 Zn2 109.56(15) . . ?
C6 C5 Li1 167.2(2) . . ?
Zn2 C5 Li1 69.19(9) . . ?
N7 Zn3 C7 135.53(6) . . ?
N7 Zn3 N5 98.19(5) . . ?
C7 Zn3 N5 114.67(6) . . ?
N7 Zn3 N4 99.32(5) . . ?
C7 Zn3 N4 106.88(6) . . ?
N5 Zn3 N4 94.11(5) . . ?
C8 C7 Zn3 111.78(12) . . ?
C8 C7 Li1 78.68(13) . 2_645 ?
Zn3 C7 Li1 169.54(13) . 2_645 ?
C7 C8 Li1 63.84(12) . 2_645 ?
C9 Zn4 N7 131.34(7) . . ?
C9 Zn4 N1 120.05(7) . . ?
N7 Zn4 N1 97.56(5) . . ?
C9 Zn4 N6 110.00(8) . . ?
N7 Zn4 N6 99.73(5) . . ?
N1 Zn4 N6 88.79(5) . . ?
C10 C9 Zn4 115.43(15) . . ?
N2 N1 Zn1 109.34(9) . . ?
N2 N1 Zn4 109.03(9) . . ?
Zn1 N1 Zn4 105.39(5) . . ?
N1 N2 C12 110.13(13) . . ?
N1 N2 C11 110.44(13) . . ?
C12 N2 C11 108.92(13) . . ?
N1 N2 Zn2 98.58(8) . . ?
C12 N2 Zn2 114.91(11) . . ?
C11 N2 Zn2 113.45(11) . . ?
N4 N3 Zn2 109.19(9) . . ?
N4 N3 Zn1 110.48(10) . . ?
Zn2 N3 Zn1 101.25(6) . . ?
N3 N4 C14 110.63(14) . . ?
N3 N4 C13 110.15(13) . . ?
C14 N4 C13 108.49(14) . . ?
N3 N4 Zn3 100.63(8) . . ?
C14 N4 Zn3 114.48(11) . . ?
C13 N4 Zn3 112.27(12) . . ?
N6 N5 Zn3 108.60(9) . . ?
N6 N5 Zn1 110.91(9) . . ?
Zn3 N5 Zn1 102.78(6) . . ?
N5 N6 C16 110.97(13) . . ?
N5 N6 C15 110.79(13) . . ?
C16 N6 C15 108.99(14) . . ?
N5 N6 Zn4 101.77(9) . . ?
C16 N6 Zn4 112.17(11) . . ?
C15 N6 Zn4 112.03(11) . . ?
N8 N7 Zn3 116.13(8) . . ?
N8 N7 Zn2 113.57(9) . . ?
Zn3 N7 Zn2 103.08(5) . . ?
N8 N7 Zn4 116.98(9) . . ?
Zn3 N7 Zn4 103.69(5) . . ?
Zn2 N7 Zn4 101.41(5) . . ?
N8 N7 Li1 54.03(10) . . ?
Zn3 N7 Li1 157.80(11) . . ?
Zn2 N7 Li1 69.24(9) . . ?
Zn4 N7 Li1 98.32(10) . . ?
C18 N8 C17 108.30(14) . . ?
C18 N8 N7 110.17(13) . . ?
C17 N8 N7 110.72(12) . . ?
C18 N8 Li1 127.23(16) . . ?
C17 N8 Li1 110.84(15) . . ?
N7 N8 Li1 87.36(12) . . ?
N8 Li1 C7 124.79(17) . 2_655 ?
N8 Li1 N7 38.61(7) . . ?
C7 Li1 N7 146.66(18) 2_655 . ?
N8 Li1 C5 114.18(15) . . ?
C7 Li1 C5 116.97(15) 2_655 . ?
N7 Li1 C5 94.03(12) . . ?
N8 Li1 C8 106.80(16) . 2_655 ?
C7 Li1 C8 37.48(8) 2_655 2_655 ?
N7 Li1 C8 145.30(16) . 2_655 ?
C5 Li1 C8 108.27(16) . 2_655 ?

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 Zn1 C1 C4 -134.28(13) . . . . ?
N5 Zn1 C1 C4 -13.27(16) . . . . ?
N3 Zn1 C1 C4 105.39(14) . . . . ?
N1 Zn1 C1 C2 -13.82(19) . . . . ?
N5 Zn1 C1 C2 107.20(16) . . . . ?
N3 Zn1 C1 C2 -134.15(15) . . . . ?
N1 Zn1 C1 C3 105.18(15) . . . . ?
N5 Zn1 C1 C3 -133.81(15) . . . . ?
N3 Zn1 C1 C3 -15.16(18) . . . . ?
N3 Zn2 C5 C6 32.4(2) . . . . ?
N7 Zn2 C5 C6 167.85(18) . . . . ?
N2 Zn2 C5 C6 -77.1(2) . . . . ?
N3 Zn2 C5 Li1 -161.14(10) . . . . ?
N7 Zn2 C5 Li1 -25.71(11) . . . . ?
N2 Zn2 C5 Li1 89.31(10) . . . . ?
N7 Zn3 C7 C8 152.28(13) . . . . ?
N5 Zn3 C7 C8 18.50(17) . . . . ?
N4 Zn3 C7 C8 -84.31(15) . . . . ?
N7 Zn3 C7 Li1 -27.0(8) . . . 2_645 ?
N5 Zn3 C7 Li1 -160.8(7) . . . 2_645 ?
N4 Zn3 C7 Li1 96.4(7) . . . 2_645 ?
Zn3 C7 C8 Li1 -179.87(15) . . . 2_645 ?
N7 Zn4 C9 C10 155.26(16) . . . . ?
N1 Zn4 C9 C10 19.9(2) . . . . ?
N6 Zn4 C9 C10 -80.7(2) . . . . ?
C1 Zn1 N1 N2 -95.57(11) . . . . ?
N5 Zn1 N1 N2 132.21(9) . . . . ?
N3 Zn1 N1 N2 33.65(10) . . . . ?
C1 Zn1 N1 Zn4 147.36(8) . . . . ?
N5 Zn1 N1 Zn4 15.14(6) . . . . ?
N3 Zn1 N1 Zn4 -83.42(6) . . . . ?
C9 Zn4 N1 N2 92.31(12) . . . . ?
N7 Zn4 N1 N2 -55.52(9) . . . . ?
N6 Zn4 N1 N2 -155.17(9) . . . . ?
C9 Zn4 N1 Zn1 -150.41(9) . . . . ?
N7 Zn4 N1 Zn1 61.76(6) . . . . ?
N6 Zn4 N1 Zn1 -37.89(6) . . . . ?
Zn1 N1 N2 C12 -179.44(10) . . . . ?
Zn4 N1 N2 C12 -64.70(13) . . . . ?
Zn1 N1 N2 C11 60.21(14) . . . . ?
Zn4 N1 N2 C11 174.96(11) . . . . ?
Zn1 N1 N2 Zn2 -58.85(8) . . . . ?
Zn4 N1 N2 Zn2 55.90(8) . . . . ?
N3 Zn2 N2 N1 62.27(9) . . . . ?
C5 Zn2 N2 N1 -164.13(9) . . . . ?
N7 Zn2 N2 N1 -38.15(9) . . . . ?
N3 Zn2 N2 C12 179.26(12) . . . . ?
C5 Zn2 N2 C12 -47.14(13) . . . . ?
N7 Zn2 N2 C12 78.84(12) . . . . ?
N3 Zn2 N2 C11 -54.50(12) . . . . ?
C5 Zn2 N2 C11 79.09(13) . . . . ?
N7 Zn2 N2 C11 -154.93(12) . . . . ?
C5 Zn2 N3 N4 92.22(13) . . . . ?
N7 Zn2 N3 N4 -49.46(11) . . . . ?
N2 Zn2 N3 N4 -152.84(10) . . . . ?
C5 Zn2 N3 Zn1 -151.23(9) . . . . ?
N7 Zn2 N3 Zn1 67.08(6) . . . . ?
N2 Zn2 N3 Zn1 -36.29(6) . . . . ?
C1 Zn1 N3 N4 -99.22(11) . . . . ?
N1 Zn1 N3 N4 127.40(9) . . . . ?
N5 Zn1 N3 N4 31.12(10) . . . . ?
C1 Zn1 N3 Zn2 145.19(7) . . . . ?
N1 Zn1 N3 Zn2 11.81(6) . . . . ?
N5 Zn1 N3 Zn2 -84.47(6) . . . . ?
Zn2 N3 N4 C14 -66.12(14) . . . . ?
Zn1 N3 N4 C14 -176.63(11) . . . . ?
Zn2 N3 N4 C13 173.94(12) . . . . ?
Zn1 N3 N4 C13 63.43(15) . . . . ?
Zn2 N3 N4 Zn3 55.29(10) . . . . ?
Zn1 N3 N4 Zn3 -55.23(9) . . . . ?
N7 Zn3 N4 N3 -41.19(10) . . . . ?
C7 Zn3 N4 N3 175.15(9) . . . . ?
N5 Zn3 N4 N3 57.82(10) . . . . ?
N7 Zn3 N4 C14 77.45(12) . . . . ?
C7 Zn3 N4 C14 -66.21(13) . . . . ?
N5 Zn3 N4 C14 176.46(12) . . . . ?
N7 Zn3 N4 C13 -158.29(11) . . . . ?
C7 Zn3 N4 C13 58.05(13) . . . . ?
N5 Zn3 N4 C13 -59.28(12) . . . . ?
N7 Zn3 N5 N6 -51.70(10) . . . . ?
C7 Zn3 N5 N6 97.57(10) . . . . ?
N4 Zn3 N5 N6 -151.74(9) . . . . ?
N7 Zn3 N5 Zn1 65.85(6) . . . . ?
C7 Zn3 N5 Zn1 -144.88(7) . . . . ?
N4 Zn3 N5 Zn1 -34.19(6) . . . . ?
C1 Zn1 N5 N6 -104.92(11) . . . . ?
N1 Zn1 N5 N6 29.12(10) . . . . ?
N3 Zn1 N5 N6 127.14(9) . . . . ?
C1 Zn1 N5 Zn3 139.18(7) . . . . ?
N1 Zn1 N5 Zn3 -86.78(6) . . . . ?
N3 Zn1 N5 Zn3 11.24(6) . . . . ?
Zn3 N5 N6 C16 -65.36(14) . . . . ?
Zn1 N5 N6 C16 -177.60(11) . . . . ?
Zn3 N5 N6 C15 173.42(11) . . . . ?
Zn1 N5 N6 C15 61.18(14) . . . . ?
Zn3 N5 N6 Zn4 54.16(9) . . . . ?
Zn1 N5 N6 Zn4 -58.08(9) . . . . ?
C9 Zn4 N6 N5 -178.20(10) . . . . ?
N7 Zn4 N6 N5 -37.35(9) . . . . ?
N1 Zn4 N6 N5 60.11(9) . . . . ?
C9 Zn4 N6 C16 -59.54(13) . . . . ?
N7 Zn4 N6 C16 81.31(12) . . . . ?
N1 Zn4 N6 C16 178.77(12) . . . . ?
C9 Zn4 N6 C15 63.42(13) . . . . ?
N7 Zn4 N6 C15 -155.73(11) . . . . ?
N1 Zn4 N6 C15 -58.28(12) . . . . ?
C7 Zn3 N7 N8 10.64(14) . . . . ?
N5 Zn3 N7 N8 149.12(10) . . . . ?
N4 Zn3 N7 N8 -115.32(10) . . . . ?
C7 Zn3 N7 Zn2 135.48(8) . . . . ?
N5 Zn3 N7 Zn2 -86.04(6) . . . . ?
N4 Zn3 N7 Zn2 9.52(6) . . . . ?
C7 Zn3 N7 Zn4 -119.11(9) . . . . ?
N5 Zn3 N7 Zn4 19.37(6) . . . . ?
N4 Zn3 N7 Zn4 114.93(6) . . . . ?
C7 Zn3 N7 Li1 68.7(3) . . . . ?
N5 Zn3 N7 Li1 -152.9(3) . . . . ?
N4 Zn3 N7 Li1 -57.3(3) . . . . ?
N3 Zn2 N7 N8 141.04(9) . . . . ?
C5 Zn2 N7 N8 -5.91(12) . . . . ?
N2 Zn2 N7 N8 -122.89(9) . . . . ?
N3 Zn2 N7 Zn3 14.55(7) . . . . ?
C5 Zn2 N7 Zn3 -132.41(8) . . . . ?
N2 Zn2 N7 Zn3 110.62(6) . . . . ?
N3 Zn2 N7 Zn4 -92.60(6) . . . . ?
C5 Zn2 N7 Zn4 120.45(8) . . . . ?
N2 Zn2 N7 Zn4 3.48(6) . . . . ?
N3 Zn2 N7 Li1 172.74(10) . . . . ?
C5 Zn2 N7 Li1 25.79(12) . . . . ?
N2 Zn2 N7 Li1 -91.19(10) . . . . ?
C9 Zn4 N7 N8 2.58(14) . . . . ?
N1 Zn4 N7 N8 144.71(9) . . . . ?
N6 Zn4 N7 N8 -125.22(9) . . . . ?
C9 Zn4 N7 Zn3 131.82(10) . . . . ?
N1 Zn4 N7 Zn3 -86.05(6) . . . . ?
N6 Zn4 N7 Zn3 4.02(6) . . . . ?
C9 Zn4 N7 Zn2 -121.52(10) . . . . ?
N1 Zn4 N7 Zn2 20.62(6) . . . . ?
N6 Zn4 N7 Zn2 110.68(5) . . . . ?
C9 Zn4 N7 Li1 -51.14(13) . . . . ?
N1 Zn4 N7 Li1 90.99(9) . . . . ?
N6 Zn4 N7 Li1 -178.94(9) . . . . ?
Zn3 N7 N8 C18 -74.41(15) . . . . ?
Zn2 N7 N8 C18 166.31(12) . . . . ?
Zn4 N7 N8 C18 48.65(15) . . . . ?
Li1 N7 N8 C18 128.93(18) . . . . ?
Zn3 N7 N8 C17 45.36(15) . . . . ?
Zn2 N7 N8 C17 -73.92(13) . . . . ?
Zn4 N7 N8 C17 168.41(10) . . . . ?
Li1 N7 N8 C17 -111.31(17) . . . . ?
Zn3 N7 N8 Li1 156.67(12) . . . . ?
Zn2 N7 N8 Li1 37.39(13) . . . . ?
Zn4 N7 N8 Li1 -80.28(13) . . . . ?
C18 N8 Li1 C7 26.0(3) . . . 2_655 ?
C17 N8 Li1 C7 -109.3(2) . . . 2_655 ?
N7 N8 Li1 C7 139.5(2) . . . 2_655 ?
C18 N8 Li1 N7 -113.48(18) . . . . ?
C17 N8 Li1 N7 111.19(14) . . . . ?
C18 N8 Li1 C5 -177.45(15) . . . . ?
C17 N8 Li1 C5 47.2(2) . . . . ?
N7 N8 Li1 C5 -63.97(17) . . . . ?
C18 N8 Li1 C8 62.9(2) . . . 2_655 ?
C17 N8 Li1 C8 -72.42(18) . . . 2_655 ?
N7 N8 Li1 C8 176.39(15) . . . 2_655 ?
Zn3 N7 Li1 N8 -70.2(3) . . . . ?
Zn2 N7 Li1 N8 -143.48(13) . . . . ?
Zn4 N7 Li1 N8 117.41(11) . . . . ?
N8 N7 Li1 C7 -76.1(3) . . . 2_655 ?
Zn3 N7 Li1 C7 -146.4(2) . . . 2_655 ?
Zn2 N7 Li1 C7 140.4(3) . . . 2_655 ?
Zn4 N7 Li1 C7 41.3(3) . . . 2_655 ?
N8 N7 Li1 C5 124.74(16) . . . . ?
Zn3 N7 Li1 C5 54.5(3) . . . . ?
Zn2 N7 Li1 C5 -18.74(8) . . . . ?
Zn4 N7 Li1 C5 -117.85(11) . . . . ?
N8 N7 Li1 C8 -6.1(2) . . . 2_655 ?
Zn3 N7 Li1 C8 -76.3(4) . . . 2_655 ?
Zn2 N7 Li1 C8 -149.6(3) . . . 2_655 ?
Zn4 N7 Li1 C8 111.3(3) . . . 2_655 ?
C6 C5 Li1 N8 139.8(7) . . . . ?
Zn2 C5 Li1 N8 53.01(16) . . . . ?
C6 C5 Li1 C7 -61.7(8) . . . 2_655 ?
Zn2 C5 Li1 C7 -148.51(18) . . . 2_655 ?
C6 C5 Li1 N7 105.6(8) . . . . ?
Zn2 C5 Li1 N7 18.81(8) . . . . ?
C6 C5 Li1 C8 -101.4(8) . . . 2_655 ?
Zn2 C5 Li1 C8 171.82(14) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.906
_diffrn_reflns_theta_full        31.09
_diffrn_measured_fraction_theta_full 0.906
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.060

#===END