Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemsitry 2002

data_global

_journal_coden_Cambridge      186

loop_
_publ_author_name
'Stephane Daniele'
'Peter B. Hitchcock'
'Michael F. Lappert'
'Terence A. Nile'
'Colette M. Zdanski'

_publ_contact_author_name     	'Prof Michael Lappert'  
_publ_contact_author_address 
;
The Chemistry Laboratory
Sussex University
Falmer
Brighton
East Sussex
BN1 9QJ
UNITED KINGDOM
;

_publ_contact_author_email       'M.F.LAPPERT@SUSSEX.AC.UK'

_publ_requested_journal       'Dalton Transactions'


_publ_section_title		
;
Synthesis and structures of dinuclear low-coordinate
lithium and zirconium (IV) complexes derived from the diamido ligands
1,3-C6H4(CH2NcC6H3R12)2 (R1=Me or of Pri)
;

data_jan1798-(MFL-3)
_database_code_CSD                  187959

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             '[C6H4{CH2N(Li)C6H3iPr2}2]'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C64 H84 Li4 N4'
_chemical_formula_weight          937.11

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'
'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    C2/c

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

_cell_length_a                    21.045(6)
_cell_length_b                    15.874(3)
_cell_length_c                    18.651(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  115.79(2)
_cell_angle_gamma                 90.00
_cell_volume                      5610(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       7
_cell_measurement_theta_max       10

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.30
_exptl_crystal_size_min           0.30
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.110
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2032
_exptl_absorpt_coefficient_mu     0.062
_exptl_absorpt_correction_type    none

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius CAD4'
_diffrn_measurement_method        'omega-2theta scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             3778
_diffrn_reflns_av_R_equivalents   0.0168
_diffrn_reflns_av_sigmaI/netI     0.0608
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.15
_diffrn_reflns_theta_max          24.97
_reflns_number_total              3688
_reflns_number_gt                 2564
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Nonius CAD4 software'
_computing_cell_refinement        'Nonius CAD4 software'
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick) '
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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^)+(0.0442P)^2^+3.3811P] 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     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          3688
_refine_ls_number_parameters      325
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0794
_refine_ls_R_factor_gt            0.0476
_refine_ls_wR_factor_ref          0.1180
_refine_ls_wR_factor_gt           0.1037
_refine_ls_goodness_of_fit_ref    1.012
_refine_ls_restrained_S_all       1.012
_refine_ls_shift/su_max           0.003
_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
Li1 Li 0.0625(2) 0.0402(3) 0.2714(2) 0.0333(12) Uani 1 1 d . . .
Li2 Li 0.0133(2) 0.3368(3) 0.1953(2) 0.0359(12) Uani 1 1 d . . .
N1 N -0.00738(10) 0.03031(13) 0.16381(10) 0.0229(6) Uani 1 1 d . . .
N2 N 0.08134(9) 0.34515(13) 0.30586(10) 0.0228(5) Uani 1 1 d . . .
C1 C -0.00154(12) 0.08710(17) 0.10490(13) 0.0276(7) Uani 1 1 d . . .
H1A H -0.0447 0.1220 0.0803 0.033 Uiso 1 1 calc R . .
H1B H 0.0023 0.0534 0.0623 0.033 Uiso 1 1 calc R . .
C2 C 0.06205(11) 0.14365(16) 0.14283(12) 0.0220(6) Uani 1 1 d . . .
C3 C 0.07535(12) 0.18781(16) 0.21275(12) 0.0245(7) Uani 1 1 d . . .
H3 H 0.0437 0.1810 0.2362 0.029 Uiso 1 1 calc R . .
C4 C 0.13277(12) 0.24127(17) 0.24948(13) 0.0246(7) Uani 1 1 d . . .
C5 C 0.14287(12) 0.29089(17) 0.32307(13) 0.0302(7) Uani 1 1 d . . .
H5A H 0.1490 0.2516 0.3669 0.036 Uiso 1 1 calc R . .
H5B H 0.1859 0.3259 0.3404 0.036 Uiso 1 1 calc R . .
C6 C 0.17857(12) 0.25076(18) 0.21426(14) 0.0352(7) Uani 1 1 d . . .
H6 H 0.2182 0.2872 0.2376 0.042 Uiso 1 1 calc R . .
C7 C 0.16658(13) 0.20720(19) 0.14530(15) 0.0391(8) Uani 1 1 d . . .
H7 H 0.1983 0.2139 0.1218 0.047 Uiso 1 1 calc R . .
C8 C 0.10919(12) 0.15418(18) 0.11008(14) 0.0319(7) Uani 1 1 d . . .
H8 H 0.1020 0.1246 0.0629 0.038 Uiso 1 1 calc R . .
C9 C -0.04921(13) -0.0414(2) 0.12908(12) 0.0244(7) Uani 1 1 d . . .
C10 C -0.12417(13) -0.03547(19) 0.08980(13) 0.0272(7) Uani 1 1 d . . .
C11 C -0.16454(15) -0.1077(2) 0.05925(14) 0.0375(9) Uani 1 1 d . . .
H11 H -0.2145 -0.1031 0.0323 0.045 Uiso 1 1 calc R . .
C12 C -0.13348(16) -0.1854(2) 0.06741(15) 0.0432(9) Uani 1 1 d . . .
H12 H -0.1616 -0.2340 0.0456 0.052 Uiso 1 1 calc R . .
C13 C -0.06089(16) -0.1922(2) 0.10764(15) 0.0401(8) Uani 1 1 d . . .
H13 H -0.0398 -0.2462 0.1139 0.048 Uiso 1 1 calc R . .
C14 C -0.01798(14) -0.1224(2) 0.13908(13) 0.0293(8) Uani 1 1 d . . .
C15 C -0.16120(12) 0.04761(18) 0.08524(13) 0.0292(7) Uani 1 1 d . . .
H15 H -0.1238 0.0910 0.1119 0.035 Uiso 1 1 calc R . .
C16 C -0.20707(13) 0.0439(2) 0.13082(15) 0.0423(8) Uani 1 1 d . . .
H16A H -0.2302 0.0984 0.1268 0.063 Uiso 1 1 calc R . .
H16B H -0.1772 0.0309 0.1869 0.063 Uiso 1 1 calc R . .
H16C H -0.2430 -0.0001 0.1077 0.063 Uiso 1 1 calc R . .
C17 C -0.20555(13) 0.0771(2) -0.00071(14) 0.0436(8) Uani 1 1 d . . .
H17A H -0.2282 0.1309 -0.0002 0.065 Uiso 1 1 calc R . .
H17B H -0.2418 0.0349 -0.0292 0.065 Uiso 1 1 calc R . .
H17C H -0.1749 0.0843 -0.0276 0.065 Uiso 1 1 calc R . .
C18 C 0.06193(14) -0.13224(19) 0.18467(15) 0.0347(8) Uani 1 1 d . . .
H18 H 0.0771 -0.0972 0.2339 0.042 Uiso 1 1 calc R . .
C19 C 0.10015(14) -0.0974(2) 0.13751(16) 0.0464(8) Uani 1 1 d . . .
H19A H 0.0840 -0.0398 0.1201 0.070 Uiso 1 1 calc R . .
H19B H 0.0898 -0.1330 0.0908 0.070 Uiso 1 1 calc R . .
H19C H 0.1511 -0.0970 0.1714 0.070 Uiso 1 1 calc R . .
C20 C 0.08683(17) -0.2211(2) 0.21156(17) 0.0516(9) Uani 1 1 d . . .
H20A H 0.1384 -0.2218 0.2402 0.077 Uiso 1 1 calc R . .
H20B H 0.0716 -0.2582 0.1650 0.077 Uiso 1 1 calc R . .
H20C H 0.0666 -0.2409 0.2469 0.077 Uiso 1 1 calc R . .
C21 C 0.09903(11) 0.41643(18) 0.35707(12) 0.0225(7) Uani 1 1 d . . .
C22 C 0.09200(12) 0.41382(18) 0.42939(13) 0.0253(7) Uani 1 1 d . . .
C23 C 0.10207(12) 0.4872(2) 0.47391(13) 0.0299(7) Uani 1 1 d . . .
H23 H 0.0968 0.4854 0.5219 0.036 Uiso 1 1 calc R . .
C24 C 0.11946(13) 0.56217(19) 0.45016(14) 0.0324(7) Uani 1 1 d . . .
H24 H 0.1247 0.6120 0.4805 0.039 Uiso 1 1 calc R . .
C25 C 0.12926(12) 0.56415(19) 0.38128(14) 0.0313(7) Uani 1 1 d . . .
H25 H 0.1423 0.6156 0.3653 0.038 Uiso 1 1 calc R . .
C26 C 0.12036(12) 0.49259(19) 0.33533(13) 0.0256(7) Uani 1 1 d . . .
C27 C 0.07458(13) 0.33244(18) 0.45948(13) 0.0304(7) Uani 1 1 d . . .
H27 H 0.0673 0.2880 0.4187 0.036 Uiso 1 1 calc R . .
C28 C 0.13585(14) 0.30405(19) 0.53744(14) 0.0444(8) Uani 1 1 d . . .
H28A H 0.1231 0.2514 0.5555 0.067 Uiso 1 1 calc R . .
H28B H 0.1456 0.3476 0.5781 0.067 Uiso 1 1 calc R . .
H28C H 0.1780 0.2949 0.5286 0.067 Uiso 1 1 calc R . .
C29 C 0.00643(14) 0.33846(19) 0.47018(15) 0.0428(8) Uani 1 1 d . . .
H29A H -0.0024 0.2845 0.4897 0.064 Uiso 1 1 calc R . .
H29B H -0.0332 0.3519 0.4189 0.064 Uiso 1 1 calc R . .
H29C H 0.0114 0.3829 0.5088 0.064 Uiso 1 1 calc R . .
C30 C 0.13227(13) 0.49722(19) 0.26068(14) 0.0326(7) Uani 1 1 d . . .
H30 H 0.1345 0.4382 0.2431 0.039 Uiso 1 1 calc R . .
C31 C 0.20125(15) 0.5412(2) 0.27456(17) 0.0649(11) Uani 1 1 d . . .
H31A H 0.2062 0.5424 0.2247 0.097 Uiso 1 1 calc R . .
H31B H 0.2410 0.5104 0.3151 0.097 Uiso 1 1 calc R . .
H31C H 0.2007 0.5990 0.2928 0.097 Uiso 1 1 calc R . .
C32 C 0.07045(15) 0.5413(2) 0.19377(15) 0.0477(9) Uani 1 1 d . . .
H32A H 0.0789 0.5437 0.1461 0.072 Uiso 1 1 calc R . .
H32B H 0.0658 0.5986 0.2104 0.072 Uiso 1 1 calc R . .
H32C H 0.0269 0.5098 0.1817 0.072 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
Li1 0.031(2) 0.043(4) 0.025(2) 0.002(2) 0.0115(18) -0.002(2)
Li2 0.031(2) 0.052(4) 0.025(2) 0.001(2) 0.0128(18) 0.001(2)
N1 0.0323(11) 0.0177(18) 0.0196(9) -0.0013(9) 0.0122(8) -0.0037(10)
N2 0.0256(10) 0.0179(17) 0.0231(10) -0.0046(9) 0.0091(8) -0.0011(10)
C1 0.0338(14) 0.030(2) 0.0201(11) -0.0005(11) 0.0127(10) -0.0010(12)
C2 0.0287(13) 0.016(2) 0.0207(11) 0.0037(11) 0.0103(10) 0.0056(11)
C3 0.0253(13) 0.027(2) 0.0240(12) 0.0025(11) 0.0130(10) 0.0032(12)
C4 0.0236(12) 0.022(2) 0.0263(12) 0.0019(11) 0.0095(10) 0.0034(12)
C5 0.0304(14) 0.031(2) 0.0263(12) -0.0036(12) 0.0096(10) -0.0012(13)
C6 0.0273(13) 0.039(2) 0.0396(15) -0.0046(13) 0.0148(12) -0.0030(13)
C7 0.0357(15) 0.052(2) 0.0400(15) -0.0033(14) 0.0260(12) -0.0028(15)
C8 0.0358(15) 0.036(2) 0.0283(12) -0.0022(12) 0.0182(11) 0.0018(13)
C9 0.0404(15) 0.018(3) 0.0192(11) -0.0010(12) 0.0168(11) -0.0029(15)
C10 0.0397(15) 0.021(3) 0.0224(12) -0.0018(12) 0.0148(11) -0.0052(15)
C11 0.0437(17) 0.036(3) 0.0318(14) -0.0076(15) 0.0153(12) -0.0138(18)
C12 0.065(2) 0.030(3) 0.0393(16) -0.0132(15) 0.0266(15) -0.0206(19)
C13 0.067(2) 0.023(3) 0.0398(15) -0.0035(15) 0.0329(15) -0.0007(18)
C14 0.0494(17) 0.020(3) 0.0252(12) -0.0008(13) 0.0226(12) -0.0018(17)
C15 0.0286(13) 0.030(2) 0.0255(12) -0.0027(12) 0.0080(10) -0.0054(13)
C16 0.0351(15) 0.055(3) 0.0362(14) 0.0004(14) 0.0145(12) -0.0003(14)
C17 0.0382(15) 0.056(3) 0.0292(14) 0.0025(14) 0.0081(12) -0.0034(15)
C18 0.0509(16) 0.022(3) 0.0362(14) 0.0019(14) 0.0237(13) 0.0110(15)
C19 0.0503(18) 0.044(3) 0.0539(17) 0.0056(15) 0.0310(15) 0.0106(16)
C20 0.071(2) 0.046(3) 0.0484(17) 0.0087(17) 0.0357(16) 0.0147(19)
C21 0.0185(12) 0.023(2) 0.0228(12) 0.0000(12) 0.0062(10) 0.0007(12)
C22 0.0272(13) 0.022(2) 0.0245(12) -0.0019(13) 0.0092(10) -0.0029(12)
C23 0.0380(15) 0.029(3) 0.0243(12) -0.0040(14) 0.0145(11) -0.0031(13)
C24 0.0397(15) 0.023(2) 0.0327(14) -0.0080(13) 0.0137(12) -0.0015(14)
C25 0.0336(14) 0.023(2) 0.0346(14) 0.0051(14) 0.0125(11) -0.0032(13)
C26 0.0267(13) 0.020(2) 0.0260(12) 0.0003(13) 0.0080(10) -0.0011(12)
C27 0.0419(15) 0.027(2) 0.0251(12) -0.0022(12) 0.0175(11) -0.0083(13)
C28 0.0534(18) 0.042(2) 0.0360(15) 0.0089(14) 0.0177(13) -0.0075(16)
C29 0.0509(17) 0.044(2) 0.0414(15) -0.0076(14) 0.0271(13) -0.0159(15)
C30 0.0400(15) 0.030(2) 0.0306(13) 0.0039(13) 0.0179(11) -0.0044(13)
C31 0.0489(18) 0.106(3) 0.0499(18) 0.0027(19) 0.0307(15) -0.0174(19)
C32 0.0552(18) 0.053(3) 0.0325(15) 0.0083(14) 0.0166(13) -0.0018(16)

_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
Li1 N1 1.909(4) . ?
Li1 N1 2.013(4) 6_556 ?
Li2 N2 1.937(4) . ?
Li2 N2 1.988(4) 6_556 ?
N1 C9 1.413(3) . ?
N1 C1 1.467(3) . ?
N1 Li1 2.013(4) 6_556 ?
N2 C21 1.422(3) . ?
N2 C5 1.470(3) . ?
N2 Li2 1.988(4) 6_556 ?
C1 C2 1.508(3) . ?
C2 C8 1.383(3) . ?
C2 C3 1.397(3) . ?
C3 C4 1.389(3) . ?
C4 C6 1.391(3) . ?
C4 C5 1.515(3) . ?
C6 C7 1.383(3) . ?
C7 C8 1.381(4) . ?
C9 C14 1.418(4) . ?
C9 C10 1.424(3) . ?
C10 C11 1.392(4) . ?
C10 C15 1.515(4) . ?
C11 C12 1.373(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.388(4) . ?
C14 C18 1.527(4) . ?
C15 C17 1.536(3) . ?
C15 C16 1.540(3) . ?
C18 C20 1.512(4) . ?
C18 C19 1.531(3) . ?
C21 C26 1.409(3) . ?
C21 C22 1.420(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.516(4) . ?
C23 C24 1.374(4) . ?
C24 C25 1.387(3) . ?
C25 C26 1.386(4) . ?
C26 C30 1.520(3) . ?
C27 C29 1.535(3) . ?
C27 C28 1.533(3) . ?
C30 C32 1.525(4) . ?
C30 C31 1.528(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
N1 Li1 N1 104.10(19) . 6_556 ?
N2 Li2 N2 106.25(19) . 6_556 ?
C9 N1 C1 112.99(17) . . ?
C9 N1 Li1 126.1(2) . . ?
C1 N1 Li1 117.35(19) . . ?
C9 N1 Li1 86.06(18) . 6_556 ?
C1 N1 Li1 131.3(2) . 6_556 ?
Li1 N1 Li1 75.14(19) . 6_556 ?
C21 N2 C5 111.79(17) . . ?
C21 N2 Li2 128.7(2) . . ?
C5 N2 Li2 111.42(19) . . ?
C21 N2 Li2 91.63(18) . 6_556 ?
C5 N2 Li2 138.4(2) . 6_556 ?
Li2 N2 Li2 73.21(19) . 6_556 ?
N1 C1 C2 111.15(18) . . ?
C8 C2 C3 117.4(2) . . ?
C8 C2 C1 121.7(2) . . ?
C3 C2 C1 120.88(19) . . ?
C4 C3 C2 123.0(2) . . ?
C3 C4 C6 117.8(2) . . ?
C3 C4 C5 120.9(2) . . ?
C6 C4 C5 121.2(2) . . ?
N2 C5 C4 110.11(18) . . ?
C7 C6 C4 120.1(2) . . ?
C8 C7 C6 121.0(2) . . ?
C2 C8 C7 120.7(2) . . ?
N1 C9 C14 120.6(2) . . ?
N1 C9 C10 120.8(3) . . ?
C14 C9 C10 118.3(2) . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 C15 119.1(2) . . ?
C9 C10 C15 121.0(2) . . ?
C12 C11 C10 121.2(3) . . ?
C11 C12 C13 119.4(3) . . ?
C12 C13 C14 121.9(3) . . ?
C13 C14 C9 119.3(3) . . ?
C13 C14 C18 120.7(3) . . ?
C9 C14 C18 120.1(3) . . ?
C10 C15 C17 112.8(2) . . ?
C10 C15 C16 111.5(2) . . ?
C17 C15 C16 110.2(2) . . ?
C20 C18 C14 114.8(3) . . ?
C20 C18 C19 109.6(2) . . ?
C14 C18 C19 111.7(2) . . ?
C26 C21 C22 118.4(2) . . ?
C26 C21 N2 120.8(2) . . ?
C22 C21 N2 120.6(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C27 119.4(2) . . ?
C21 C22 C27 121.2(2) . . ?
C24 C23 C22 121.7(2) . . ?
C23 C24 C25 119.1(3) . . ?
C26 C25 C24 121.3(3) . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 C30 119.7(2) . . ?
C21 C26 C30 120.3(2) . . ?
C22 C27 C29 112.7(2) . . ?
C22 C27 C28 111.3(2) . . ?
C29 C27 C28 110.1(2) . . ?
C26 C30 C32 110.5(2) . . ?
C26 C30 C31 113.0(2) . . ?
C32 C30 C31 109.8(2) . . ?

_diffrn_measured_fraction_theta_max    0.748
_diffrn_reflns_theta_full              24.97
_diffrn_measured_fraction_theta_full   0.748
_refine_diff_density_max    0.175
_refine_diff_density_min   -0.169
_refine_diff_density_rms    0.036

#===END

data_nov797-(MFL-4)
_database_code_CSD                  187960

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             
'[C6H4{CH2N(C6H4iPr2)Zr(NMe2)3}2]'
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C44 H74 N8 Zr2'
_chemical_formula_weight          897.55

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'
'Zr'  'Zr'  -2.9673   0.5597
'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                    11.315(4)
_cell_length_b                    12.706(6)
_cell_length_c                    18.040(7)
_cell_angle_alpha                 75.53(4)
_cell_angle_beta                  77.94(3)
_cell_angle_gamma                 84.97(3)
_cell_volume                      2454.2(17)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       7
_cell_measurement_theta_max       10

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.40
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.215
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              948
_exptl_absorpt_coefficient_mu     0.460
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.93
_exptl_absorpt_correction_T_max   1.00
_exptl_absorpt_process_details    'psi-scans'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Nonius CAD4'
_diffrn_measurement_method        'omega-2theta scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6799
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.1413
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.26
_diffrn_reflns_theta_max          22.98
_reflns_number_total              6799
_reflns_number_gt                 4020
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Nonius CAD4 software'
_computing_cell_refinement        'Nonius CAD4 software'
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-86 (Sheldrick) '
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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^)+(0.0626P)^2^+2.1773P] 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     riding
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6799
_refine_ls_number_parameters      487
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1363
_refine_ls_R_factor_gt            0.0675
_refine_ls_wR_factor_ref          0.1682
_refine_ls_wR_factor_gt           0.1385
_refine_ls_goodness_of_fit_ref    1.002
_refine_ls_restrained_S_all       1.002
_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
Zr1 Zr -0.01953(7) 1.19749(7) 0.73336(5) 0.0238(3) Uani 1 1 d . . .
Zr2 Zr 0.26803(7) 0.60499(7) 0.77343(5) 0.0260(3) Uani 1 1 d . . .
N1 N -0.1134(6) 1.0534(5) 0.7597(4) 0.0232(17) Uani 1 1 d . . .
N2 N -0.0814(6) 1.2952(6) 0.8073(4) 0.0313(18) Uani 1 1 d . . .
N3 N -0.0313(6) 1.2928(6) 0.6245(4) 0.037(2) Uani 1 1 d . . .
N4 N 0.1586(6) 1.1619(6) 0.7345(4) 0.0308(18) Uani 1 1 d . . .
N5 N 0.3811(6) 0.7376(6) 0.7331(4) 0.0232(17) Uani 1 1 d . . .
N6 N 0.3478(7) 0.4684(6) 0.8294(4) 0.040(2) Uani 1 1 d . . .
N7 N 0.2116(7) 0.5622(6) 0.6849(4) 0.0354(19) Uani 1 1 d . . .
N8 N 0.1187(6) 0.6366(6) 0.8498(4) 0.0366(19) Uani 1 1 d . . .
C1 C -0.2354(7) 1.0726(7) 0.7994(5) 0.024(2) Uani 1 1 d . . .
C2 C -0.3291(7) 1.1066(7) 0.7553(5) 0.027(2) Uani 1 1 d . . .
C3 C -0.4430(8) 1.1270(7) 0.7954(5) 0.035(2) Uani 1 1 d . . .
H3 H -0.5054 1.1515 0.7664 0.042 Uiso 1 1 calc R . .
C4 C -0.4717(8) 1.1141(8) 0.8748(6) 0.042(3) Uani 1 1 d . . .
H4 H -0.5511 1.1309 0.8999 0.050 Uiso 1 1 calc R . .
C5 C -0.3811(8) 1.0757(7) 0.9177(5) 0.032(2) Uani 1 1 d . . .
H5 H -0.3998 1.0644 0.9729 0.038 Uiso 1 1 calc R . .
C6 C -0.2640(7) 1.0537(7) 0.8814(5) 0.025(2) Uani 1 1 d . . .
C7 C -0.3048(7) 1.1213(7) 0.6685(5) 0.030(2) Uani 1 1 d . . .
H7 H -0.2157 1.1107 0.6504 0.036 Uiso 1 1 calc R . .
C8 C -0.3429(9) 1.2332(8) 0.6261(6) 0.049(3) Uani 1 1 d . . .
H8A H -0.3251 1.2386 0.5698 0.074 Uiso 1 1 calc R . .
H8B H -0.2984 1.2881 0.6377 0.074 Uiso 1 1 calc R . .
H8C H -0.4299 1.2457 0.6434 0.074 Uiso 1 1 calc R . .
C9 C -0.3696(8) 1.0347(8) 0.6466(5) 0.047(3) Uani 1 1 d . . .
H9A H -0.3532 1.0452 0.5898 0.071 Uiso 1 1 calc R . .
H9B H -0.4569 1.0418 0.6657 0.071 Uiso 1 1 calc R . .
H9C H -0.3398 0.9620 0.6706 0.071 Uiso 1 1 calc R . .
C10 C -0.1673(8) 1.0104(7) 0.9310(5) 0.032(2) Uani 1 1 d . . .
H10 H -0.0871 1.0120 0.8947 0.038 Uiso 1 1 calc R . .
C11 C -0.1612(9) 1.0828(8) 0.9869(6) 0.050(3) Uani 1 1 d . . .
H11A H -0.1475 1.1580 0.9570 0.075 Uiso 1 1 calc R . .
H11B H -0.0946 1.0564 1.0147 0.075 Uiso 1 1 calc R . .
H11C H -0.2376 1.0802 1.0247 0.075 Uiso 1 1 calc R . .
C12 C -0.1882(8) 0.8937(8) 0.9764(5) 0.039(2) Uani 1 1 d . . .
H12A H -0.1248 0.8686 1.0071 0.059 Uiso 1 1 calc R . .
H12B H -0.1859 0.8474 0.9400 0.059 Uiso 1 1 calc R . .
H12C H -0.2674 0.8895 1.0115 0.059 Uiso 1 1 calc R . .
C13 C -0.0927(7) 0.9400(7) 0.7534(5) 0.033(2) Uani 1 1 d . . .
C14 C 0.0264(7) 0.9272(7) 0.6996(5) 0.030(2) Uani 1 1 d . . .
C15 C 0.0334(8) 0.9457(8) 0.6196(5) 0.043(3) Uani 1 1 d . . .
H15 H -0.0379 0.9644 0.5985 0.052 Uiso 1 1 calc R . .
C16 C 0.1431(9) 0.9370(9) 0.5708(6) 0.053(3) Uani 1 1 d . . .
H16 H 0.1469 0.9504 0.5161 0.064 Uiso 1 1 calc R . .
C17 C 0.2466(8) 0.9093(8) 0.6002(5) 0.042(3) Uani 1 1 d . . .
H17 H 0.3220 0.9051 0.5659 0.051 Uiso 1 1 calc R . .
C18 C 0.2413(7) 0.8869(7) 0.6813(5) 0.030(2) Uani 1 1 d . . .
C19 C 0.1318(7) 0.8982(6) 0.7289(5) 0.023(2) Uani 1 1 d . . .
H19 H 0.1279 0.8857 0.7835 0.028 Uiso 1 1 calc R . .
C20 C 0.3589(8) 0.8571(7) 0.7122(6) 0.035(2) Uani 1 1 d . . .
C21 C 0.5085(7) 0.7114(7) 0.7257(5) 0.029(2) Uani 1 1 d . . .
C22 C 0.5783(8) 0.6939(8) 0.6552(5) 0.037(2) Uani 1 1 d . . .
C23 C 0.7002(9) 0.6698(10) 0.6501(6) 0.060(3) Uani 1 1 d . . .
H23 H 0.7480 0.6607 0.6020 0.072 Uiso 1 1 calc R . .
C24 C 0.7548(9) 0.6584(11) 0.7140(7) 0.072(4) Uani 1 1 d . . .
H24 H 0.8386 0.6394 0.7099 0.087 Uiso 1 1 calc R . .
C25 C 0.6869(8) 0.6746(9) 0.7833(6) 0.051(3) Uani 1 1 d . . .
H25 H 0.7243 0.6657 0.8270 0.061 Uiso 1 1 calc R . .
C26 C 0.5658(7) 0.7036(7) 0.7903(5) 0.024(2) Uani 1 1 d . . .
C27 C 0.5253(8) 0.7091(8) 0.5819(5) 0.039(3) Uani 1 1 d . . .
H27 H 0.4359 0.7212 0.5976 0.047 Uiso 1 1 calc R . .
C28 C 0.5716(9) 0.8094(10) 0.5226(5) 0.057(3) Uani 1 1 d . . .
H28A H 0.5366 0.8179 0.4760 0.086 Uiso 1 1 calc R . .
H28B H 0.6599 0.8030 0.5084 0.086 Uiso 1 1 calc R . .
H28C H 0.5484 0.8731 0.5446 0.086 Uiso 1 1 calc R . .
C29 C 0.5444(11) 0.6078(10) 0.5489(7) 0.076(4) Uani 1 1 d . . .
H29A H 0.5129 0.5446 0.5899 0.114 Uiso 1 1 calc R . .
H29B H 0.6310 0.5952 0.5302 0.114 Uiso 1 1 calc R . .
H29C H 0.5015 0.6184 0.5056 0.114 Uiso 1 1 calc R . .
C30 C 0.4937(8) 0.7248(8) 0.8676(5) 0.036(2) Uani 1 1 d . . .
H30 H 0.4087 0.7472 0.8612 0.043 Uiso 1 1 calc R . .
C31 C 0.5482(10) 0.8165(9) 0.8883(7) 0.064(3) Uani 1 1 d . . .
H31A H 0.5493 0.8821 0.8459 0.095 Uiso 1 1 calc R . .
H31B H 0.6310 0.7950 0.8959 0.095 Uiso 1 1 calc R . .
H31C H 0.4993 0.8313 0.9366 0.095 Uiso 1 1 calc R . .
C32 C 0.4911(10) 0.6209(8) 0.9333(6) 0.056(3) Uani 1 1 d . . .
H32A H 0.4558 0.5627 0.9191 0.084 Uiso 1 1 calc R . .
H32B H 0.4421 0.6350 0.9817 0.084 Uiso 1 1 calc R . .
H32C H 0.5737 0.5988 0.9409 0.084 Uiso 1 1 calc R . .
C33 C -0.2071(9) 1.3358(8) 0.8219(7) 0.058(3) Uani 1 1 d . . .
H33A H -0.2556 1.3006 0.7965 0.087 Uiso 1 1 calc R . .
H33B H -0.2109 1.4146 0.8007 0.087 Uiso 1 1 calc R . .
H33C H -0.2390 1.3192 0.8782 0.087 Uiso 1 1 calc R . .
C34 C -0.0075(10) 1.3475(9) 0.8444(6) 0.058(3) Uani 1 1 d . . .
H34A H 0.0764 1.3199 0.8342 0.087 Uiso 1 1 calc R . .
H34B H -0.0386 1.3314 0.9008 0.087 Uiso 1 1 calc R . .
H34C H -0.0109 1.4264 0.8230 0.087 Uiso 1 1 calc R . .
C35 C -0.0692(10) 1.4048(8) 0.6023(6) 0.053(3) Uani 1 1 d . . .
H35A H -0.0925 1.4341 0.6488 0.080 Uiso 1 1 calc R . .
H35B H -0.1386 1.4109 0.5766 0.080 Uiso 1 1 calc R . .
H35C H -0.0026 1.4460 0.5662 0.080 Uiso 1 1 calc R . .
C36 C 0.0046(9) 1.2455(9) 0.5563(6) 0.057(3) Uani 1 1 d . . .
H36A H 0.0302 1.1690 0.5732 0.085 Uiso 1 1 calc R . .
H36B H 0.0717 1.2856 0.5198 0.085 Uiso 1 1 calc R . .
H36C H -0.0643 1.2503 0.5303 0.085 Uiso 1 1 calc R . .
C37 C 0.2644(7) 1.1783(8) 0.6708(5) 0.040(3) Uani 1 1 d . . .
H37A H 0.2382 1.2112 0.6213 0.060 Uiso 1 1 calc R . .
H37B H 0.3061 1.1081 0.6681 0.060 Uiso 1 1 calc R . .
H37C H 0.3195 1.2267 0.6803 0.060 Uiso 1 1 calc R . .
C38 C 0.1901(8) 1.1137(8) 0.8091(5) 0.039(2) Uani 1 1 d . . .
H38A H 0.1166 1.1044 0.8497 0.059 Uiso 1 1 calc R . .
H38B H 0.2442 1.1613 0.8205 0.059 Uiso 1 1 calc R . .
H38C H 0.2310 1.0427 0.8082 0.059 Uiso 1 1 calc R . .
C39 C 0.3011(10) 0.3912(9) 0.9000(6) 0.062(3) Uani 1 1 d . . .
H39A H 0.2205 0.4163 0.9227 0.093 Uiso 1 1 calc R . .
H39B H 0.3552 0.3839 0.9371 0.093 Uiso 1 1 calc R . .
H39C H 0.2958 0.3205 0.8886 0.093 Uiso 1 1 calc R . .
C40 C 0.4679(10) 0.4313(9) 0.7951(8) 0.080(4) Uani 1 1 d . . .
H40A H 0.4995 0.4844 0.7468 0.121 Uiso 1 1 calc R . .
H40B H 0.4625 0.3608 0.7834 0.121 Uiso 1 1 calc R . .
H40C H 0.5223 0.4238 0.8320 0.121 Uiso 1 1 calc R . .
C41 C 0.2291(10) 0.4583(9) 0.6650(7) 0.066(4) Uani 1 1 d . . .
H41A H 0.2702 0.4071 0.7027 0.099 Uiso 1 1 calc R . .
H41B H 0.2786 0.4666 0.6126 0.099 Uiso 1 1 calc R . .
H41C H 0.1504 0.4306 0.6663 0.099 Uiso 1 1 calc R . .
C42 C 0.1510(10) 0.6414(9) 0.6306(6) 0.060(3) Uani 1 1 d . . .
H42A H 0.1404 0.7109 0.6460 0.090 Uiso 1 1 calc R . .
H42B H 0.0718 0.6153 0.6314 0.090 Uiso 1 1 calc R . .
H42C H 0.2001 0.6515 0.5779 0.090 Uiso 1 1 calc R . .
C43 C -0.0100(8) 0.6426(9) 0.8468(7) 0.059(3) Uani 1 1 d . . .
H43A H -0.0200 0.6282 0.7976 0.088 Uiso 1 1 calc R . .
H43B H -0.0438 0.7154 0.8501 0.088 Uiso 1 1 calc R . .
H43C H -0.0525 0.5883 0.8907 0.088 Uiso 1 1 calc R . .
C44 C 0.1355(10) 0.6573(10) 0.9224(6) 0.066(4) Uani 1 1 d . . .
H44A H 0.2220 0.6528 0.9236 0.099 Uiso 1 1 calc R . .
H44B H 0.0935 0.6030 0.9664 0.099 Uiso 1 1 calc R . .
H44C H 0.1025 0.7301 0.9261 0.099 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
Zr1 0.0163(5) 0.0340(6) 0.0206(5) -0.0043(4) -0.0047(4) -0.0017(4)
Zr2 0.0241(5) 0.0305(6) 0.0268(5) -0.0092(4) -0.0093(4) -0.0012(4)
N1 0.017(4) 0.031(4) 0.020(4) -0.008(3) -0.001(3) 0.003(3)
N2 0.031(4) 0.031(5) 0.032(4) -0.010(4) 0.000(3) -0.006(4)
N3 0.034(5) 0.050(6) 0.025(4) 0.003(4) -0.014(4) -0.014(4)
N4 0.022(4) 0.049(5) 0.024(4) -0.013(4) -0.007(3) 0.005(4)
N5 0.016(4) 0.031(5) 0.024(4) -0.006(3) -0.009(3) 0.002(3)
N6 0.056(6) 0.030(5) 0.039(5) -0.008(4) -0.019(4) -0.002(4)
N7 0.044(5) 0.031(5) 0.035(5) -0.010(4) -0.011(4) -0.008(4)
N8 0.029(4) 0.052(5) 0.035(5) -0.015(4) -0.011(4) -0.004(4)
C1 0.019(5) 0.025(5) 0.027(5) -0.007(4) -0.003(4) 0.003(4)
C2 0.019(5) 0.032(6) 0.025(5) 0.000(4) -0.002(4) -0.007(4)
C3 0.024(5) 0.039(6) 0.042(6) -0.011(5) -0.008(5) 0.005(4)
C4 0.028(6) 0.048(7) 0.038(6) -0.005(5) 0.006(5) 0.012(5)
C5 0.032(5) 0.034(6) 0.024(5) -0.008(4) 0.011(4) -0.007(4)
C6 0.018(5) 0.029(5) 0.024(5) -0.003(4) -0.001(4) 0.001(4)
C7 0.014(4) 0.040(6) 0.029(5) 0.005(5) -0.002(4) -0.007(4)
C8 0.038(6) 0.069(8) 0.036(6) 0.005(6) -0.016(5) -0.007(5)
C9 0.037(6) 0.071(8) 0.034(6) -0.017(6) -0.003(5) -0.006(6)
C10 0.023(5) 0.047(6) 0.025(5) -0.005(5) -0.004(4) -0.011(4)
C11 0.053(7) 0.063(8) 0.045(6) -0.019(6) -0.019(5) -0.017(6)
C12 0.024(5) 0.055(7) 0.036(6) -0.009(5) -0.005(4) 0.005(5)
C13 0.019(5) 0.034(6) 0.045(6) -0.017(5) 0.001(4) 0.005(4)
C14 0.026(5) 0.026(5) 0.038(6) -0.008(4) -0.011(4) 0.013(4)
C15 0.022(5) 0.078(8) 0.035(6) -0.021(6) -0.015(4) 0.018(5)
C16 0.052(7) 0.074(8) 0.031(6) -0.011(6) -0.012(5) 0.016(6)
C17 0.030(6) 0.058(7) 0.032(6) -0.011(5) 0.002(5) 0.010(5)
C18 0.026(5) 0.038(6) 0.032(5) -0.014(5) -0.010(4) 0.007(4)
C19 0.026(5) 0.022(5) 0.023(5) -0.008(4) -0.002(4) -0.002(4)
C20 0.028(5) 0.027(6) 0.055(6) -0.015(5) -0.019(5) 0.007(4)
C21 0.017(5) 0.038(6) 0.035(6) -0.017(5) -0.008(4) 0.007(4)
C22 0.029(5) 0.051(7) 0.033(6) -0.017(5) -0.007(4) 0.007(5)
C23 0.029(6) 0.107(10) 0.043(7) -0.026(7) -0.007(5) 0.020(6)
C24 0.021(6) 0.131(12) 0.069(9) -0.024(8) -0.027(6) 0.019(7)
C25 0.030(6) 0.081(9) 0.042(7) -0.012(6) -0.015(5) 0.014(6)
C26 0.017(5) 0.030(5) 0.025(5) -0.006(4) -0.003(4) 0.002(4)
C27 0.029(5) 0.068(8) 0.026(5) -0.021(5) -0.005(4) 0.001(5)
C28 0.044(6) 0.103(10) 0.025(6) -0.014(6) -0.010(5) -0.001(6)
C29 0.088(10) 0.089(10) 0.069(9) -0.047(8) -0.034(7) 0.026(8)
C30 0.029(5) 0.055(7) 0.031(6) -0.021(5) -0.010(4) 0.001(5)
C31 0.070(8) 0.070(9) 0.065(8) -0.040(7) -0.008(6) -0.019(7)
C32 0.076(8) 0.061(8) 0.034(6) 0.003(6) -0.025(6) -0.025(6)
C33 0.044(7) 0.046(7) 0.084(9) -0.023(6) -0.012(6) 0.017(5)
C34 0.061(8) 0.064(8) 0.059(8) -0.039(7) -0.001(6) -0.012(6)
C35 0.063(7) 0.032(7) 0.058(7) 0.017(5) -0.026(6) -0.012(5)
C36 0.057(7) 0.073(8) 0.041(7) -0.009(6) -0.013(5) -0.001(6)
C37 0.021(5) 0.055(7) 0.041(6) -0.005(5) -0.009(4) 0.003(5)
C38 0.024(5) 0.061(7) 0.031(6) -0.005(5) -0.009(4) 0.005(5)
C39 0.068(8) 0.053(8) 0.068(8) 0.005(7) -0.038(7) -0.011(6)
C40 0.069(9) 0.042(8) 0.128(12) -0.034(8) -0.004(8) 0.013(7)
C41 0.071(9) 0.063(9) 0.076(9) -0.028(7) -0.029(7) 0.004(7)
C42 0.078(8) 0.059(8) 0.053(7) -0.004(6) -0.045(7) -0.004(6)
C43 0.035(6) 0.053(8) 0.086(9) -0.024(7) 0.000(6) -0.001(5)
C44 0.056(7) 0.113(11) 0.040(7) -0.041(7) -0.001(6) -0.018(7)

_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
Zr1 N2 2.024(7) . ?
Zr1 N4 2.029(7) . ?
Zr1 N3 2.057(7) . ?
Zr1 N1 2.098(7) . ?
Zr2 N6 2.019(8) . ?
Zr2 N8 2.025(7) . ?
Zr2 N7 2.043(7) . ?
Zr2 N5 2.093(7) . ?
N1 C1 1.447(10) . ?
N1 C13 1.468(10) . ?
N2 C34 1.463(11) . ?
N2 C33 1.463(11) . ?
N3 C35 1.432(11) . ?
N3 C36 1.470(12) . ?
N4 C38 1.438(10) . ?
N4 C37 1.465(10) . ?
N5 C21 1.437(10) . ?
N5 C20 1.483(11) . ?
N6 C39 1.432(12) . ?
N6 C40 1.461(12) . ?
N7 C41 1.440(12) . ?
N7 C42 1.452(11) . ?
N8 C44 1.450(11) . ?
N8 C43 1.463(11) . ?
C1 C6 1.410(11) . ?
C1 C2 1.429(11) . ?
C2 C3 1.378(11) . ?
C2 C7 1.499(11) . ?
C3 C4 1.372(12) . ?
C4 C5 1.394(12) . ?
C5 C6 1.388(11) . ?
C6 C10 1.535(11) . ?
C7 C8 1.510(12) . ?
C7 C9 1.544(12) . ?
C10 C12 1.517(12) . ?
C10 C11 1.541(12) . ?
C13 C14 1.509(11) . ?
C14 C19 1.388(11) . ?
C14 C15 1.390(12) . ?
C15 C16 1.376(13) . ?
C16 C17 1.368(12) . ?
C17 C18 1.409(12) . ?
C18 C19 1.371(11) . ?
C18 C20 1.529(11) . ?
C21 C22 1.408(12) . ?
C21 C26 1.426(11) . ?
C22 C23 1.376(12) . ?
C22 C27 1.526(12) . ?
C23 C24 1.389(13) . ?
C24 C25 1.377(14) . ?
C25 C26 1.375(11) . ?
C26 C30 1.536(11) . ?
C27 C28 1.499(13) . ?
C27 C29 1.529(13) . ?
C30 C31 1.522(12) . ?
C30 C32 1.535(13) . ?

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
N2 Zr1 N4 108.2(3) . . ?
N2 Zr1 N3 104.8(3) . . ?
N4 Zr1 N3 107.2(3) . . ?
N2 Zr1 N1 114.0(3) . . ?
N4 Zr1 N1 110.0(3) . . ?
N3 Zr1 N1 112.2(3) . . ?
N6 Zr2 N8 106.1(3) . . ?
N6 Zr2 N7 105.1(3) . . ?
N8 Zr2 N7 107.6(3) . . ?
N6 Zr2 N5 113.6(3) . . ?
N8 Zr2 N5 111.6(3) . . ?
N7 Zr2 N5 112.4(3) . . ?
C1 N1 C13 111.4(6) . . ?
C1 N1 Zr1 108.5(5) . . ?
C13 N1 Zr1 140.1(5) . . ?
C34 N2 C33 110.2(7) . . ?
C34 N2 Zr1 126.2(6) . . ?
C33 N2 Zr1 123.1(6) . . ?
C35 N3 C36 111.3(8) . . ?
C35 N3 Zr1 129.5(6) . . ?
C36 N3 Zr1 119.2(6) . . ?
C38 N4 C37 112.6(7) . . ?
C38 N4 Zr1 116.8(5) . . ?
C37 N4 Zr1 130.6(5) . . ?
C21 N5 C20 110.4(7) . . ?
C21 N5 Zr2 115.8(5) . . ?
C20 N5 Zr2 133.8(5) . . ?
C39 N6 C40 109.8(9) . . ?
C39 N6 Zr2 129.6(7) . . ?
C40 N6 Zr2 120.5(7) . . ?
C41 N7 C42 111.7(8) . . ?
C41 N7 Zr2 127.4(7) . . ?
C42 N7 Zr2 120.9(6) . . ?
C44 N8 C43 110.4(8) . . ?
C44 N8 Zr2 117.8(6) . . ?
C43 N8 Zr2 131.8(6) . . ?
C6 C1 C2 119.6(7) . . ?
C6 C1 N1 120.7(7) . . ?
C2 C1 N1 119.6(7) . . ?
C3 C2 C1 117.5(8) . . ?
C3 C2 C7 120.9(8) . . ?
C1 C2 C7 121.6(7) . . ?
C4 C3 C2 123.8(9) . . ?
C3 C4 C5 118.2(8) . . ?
C6 C5 C4 121.4(8) . . ?
C5 C6 C1 119.4(8) . . ?
C5 C6 C10 119.6(7) . . ?
C1 C6 C10 121.0(7) . . ?
C2 C7 C8 112.8(8) . . ?
C2 C7 C9 110.2(7) . . ?
C8 C7 C9 109.4(7) . . ?
C12 C10 C6 111.6(7) . . ?
C12 C10 C11 110.2(7) . . ?
C6 C10 C11 111.5(8) . . ?
N1 C13 C14 110.1(7) . . ?
C19 C14 C15 118.5(8) . . ?
C19 C14 C13 120.7(8) . . ?
C15 C14 C13 120.8(8) . . ?
C16 C15 C14 120.4(8) . . ?
C17 C16 C15 120.6(9) . . ?
C16 C17 C18 120.0(9) . . ?
C19 C18 C17 118.5(8) . . ?
C19 C18 C20 122.8(8) . . ?
C17 C18 C20 118.6(8) . . ?
C18 C19 C14 121.9(8) . . ?
N5 C20 C18 111.2(7) . . ?
C22 C21 C26 119.2(7) . . ?
C22 C21 N5 120.9(7) . . ?
C26 C21 N5 119.8(7) . . ?
C23 C22 C21 119.3(8) . . ?
C23 C22 C27 118.4(8) . . ?
C21 C22 C27 122.2(8) . . ?
C22 C23 C24 121.3(10) . . ?
C25 C24 C23 119.7(9) . . ?
C26 C25 C24 121.2(9) . . ?
C25 C26 C21 119.2(8) . . ?
C25 C26 C30 119.8(8) . . ?
C21 C26 C30 120.9(7) . . ?
C28 C27 C22 110.6(8) . . ?
C28 C27 C29 112.7(9) . . ?
C22 C27 C29 112.4(8) . . ?
C31 C30 C32 110.4(8) . . ?
C31 C30 C26 110.3(8) . . ?
C32 C30 C26 110.5(8) . . ?

_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              22.98
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    0.659
_refine_diff_density_min   -0.757
_refine_diff_density_rms    0.107

#===END