# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Cameron Jones'
'Robert J. Baker'
'Damien M. Murphy'

_publ_contact_author_name        'Prof Cameron Jones'
_publ_contact_author_address     
;
School of Chemistry
Cardiff University
PO Box 912
Park Place
Cardiff
CF10 3TB
;

_publ_contact_author_email       JONESCA6@CARDIFF.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Evidence for the First Oxidative Insertion of a
Transition Metal into a Digallane(4): Synthesis, Structural
Characterisation and EPR Studies of
[Cp2ZrIII{Ga[N(Ar)C(H)]2}2][Li(THF)4], Ar = C6H3Pri2-2,6
;

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 257099'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85 H121 Ga2 Li N4 O4 Zr'
_chemical_formula_weight         1500.46

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'
Ga Ga 0.2307 1.6083 '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'
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)/c

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

_cell_length_a                   15.171(3)
_cell_length_b                   21.373(4)
_cell_length_c                   26.866(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.13(3)
_cell_angle_gamma                90.00
_cell_volume                     8409(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3184
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55600
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26.01
_reflns_number_total             16371
_reflns_number_gt                12291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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. The cation of the molecule
was found to contain three disordered THF ligands. The disorder in these
ligands was successfully modelled.  The asymmetric unit was found to
contain one half disordered molecule of toluene which sits on a 2-fold
rotation axis.  The disorder in this molecule was successfully modelled
and the molecule refined isotropically.  In addition, an ordered molecule
of toluene was refined isotropically using a 50% occupancy of its atoms.
;

_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^)+(0.0620P)^2^+13.3909P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00000(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         16371
_refine_ls_number_parameters     967
_refine_ls_number_restraints     125
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_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 0.16595(2) 0.592434(16) 0.094125(13) 0.02709(11) Uani 1 1 d . . .
Ga1 Ga 0.11405(3) 0.658450(18) 0.169272(15) 0.02809(12) Uani 1 1 d . . .
Ga2 Ga 0.33491(3) 0.645548(18) 0.128729(16) 0.02912(12) Uani 1 1 d . . .
O1 O -0.0410(2) 0.77730(16) 0.36230(13) 0.0607(9) Uani 1 1 d . . .
O2 O -0.2280(3) 0.79832(18) 0.28052(17) 0.0905(14) Uani 1 1 d DU . .
O3 O -0.2179(3) 0.7760(2) 0.39687(18) 0.0997(15) Uani 1 1 d DU . .
O4 O -0.1867(3) 0.66376(18) 0.33399(16) 0.0796(12) Uani 1 1 d D . .
N1 N 0.0484(3) 0.63413(16) 0.21901(13) 0.0416(8) Uani 1 1 d . . .
N2 N 0.1045(2) 0.74181(14) 0.19404(13) 0.0350(7) Uani 1 1 d . . .
N3 N 0.4102(2) 0.70340(14) 0.10254(13) 0.0332(7) Uani 1 1 d . . .
N4 N 0.4429(2) 0.63231(15) 0.18454(14) 0.0384(8) Uani 1 1 d . . .
C1 C 0.0336(3) 0.6859(2) 0.24738(18) 0.0542(13) Uani 1 1 d . . .
H1 H 0.0053 0.6820 0.2749 0.065 Uiso 1 1 calc R . .
C2 C 0.0614(3) 0.7413(2) 0.23387(18) 0.0506(12) Uani 1 1 d . . .
H2 H 0.0521 0.7788 0.2508 0.061 Uiso 1 1 calc R . .
C3 C 0.0093(3) 0.5755(2) 0.22720(17) 0.0456(11) Uani 1 1 d . . .
C4 C 0.0461(4) 0.5412(2) 0.27238(19) 0.0568(13) Uani 1 1 d . . .
C5 C 0.0054(4) 0.4836(2) 0.2795(2) 0.0677(15) Uani 1 1 d . . .
H5 H 0.0293 0.4603 0.3101 0.081 Uiso 1 1 calc R . .
C6 C -0.0677(4) 0.4610(3) 0.2429(2) 0.0720(17) Uani 1 1 d . . .
H6 H -0.0942 0.4222 0.2482 0.086 Uiso 1 1 calc R . .
C7 C -0.1030(4) 0.4942(2) 0.1984(2) 0.0644(15) Uani 1 1 d . . .
H7 H -0.1536 0.4776 0.1733 0.077 Uiso 1 1 calc R . .
C8 C -0.0665(3) 0.5521(2) 0.18909(18) 0.0487(11) Uani 1 1 d . . .
C9 C 0.1299(4) 0.5628(3) 0.31297(19) 0.0695(16) Uani 1 1 d . . .
H9 H 0.1491 0.6039 0.3014 0.083 Uiso 1 1 calc R . .
C10 C 0.1116(6) 0.5729(4) 0.3656(3) 0.105(2) Uani 1 1 d U . .
H10A H 0.0586 0.6005 0.3619 0.158 Uiso 1 1 calc R . .
H10B H 0.1652 0.5922 0.3891 0.158 Uiso 1 1 calc R . .
H10C H 0.0992 0.5326 0.3797 0.158 Uiso 1 1 calc R . .
C11 C 0.2094(5) 0.5172(3) 0.3181(3) 0.098(2) Uani 1 1 d . . .
H11A H 0.1920 0.4761 0.3287 0.148 Uiso 1 1 calc R . .
H11B H 0.2628 0.5328 0.3440 0.148 Uiso 1 1 calc R . .
H11C H 0.2241 0.5134 0.2848 0.148 Uiso 1 1 calc R . .
C12 C -0.1082(3) 0.5882(2) 0.1401(2) 0.0579(13) Uani 1 1 d . . .
H12 H -0.0570 0.6093 0.1295 0.069 Uiso 1 1 calc R . .
C13 C -0.1719(4) 0.6398(3) 0.1501(3) 0.0764(17) Uani 1 1 d . . .
H13A H -0.2224 0.6208 0.1612 0.115 Uiso 1 1 calc R . .
H13B H -0.1963 0.6638 0.1184 0.115 Uiso 1 1 calc R . .
H13C H -0.1376 0.6679 0.1772 0.115 Uiso 1 1 calc R . .
C14 C -0.1598(4) 0.5475(3) 0.0942(2) 0.0721(16) Uani 1 1 d . . .
H14A H -0.1205 0.5129 0.0894 0.108 Uiso 1 1 calc R . .
H14B H -0.1761 0.5731 0.0629 0.108 Uiso 1 1 calc R . .
H14C H -0.2154 0.5308 0.1013 0.108 Uiso 1 1 calc R . .
C15 C 0.1128(3) 0.80092(17) 0.17072(15) 0.0346(9) Uani 1 1 d . . .
C16 C 0.0360(3) 0.82683(19) 0.13512(18) 0.0447(11) Uani 1 1 d . . .
C17 C 0.0443(3) 0.8855(2) 0.11410(19) 0.0504(12) Uani 1 1 d . . .
H17 H -0.0069 0.9034 0.0901 0.060 Uiso 1 1 calc R . .
C18 C 0.1251(3) 0.91798(19) 0.12741(19) 0.0496(11) Uani 1 1 d . . .
H18 H 0.1294 0.9581 0.1130 0.060 Uiso 1 1 calc R . .
C19 C 0.1997(3) 0.89244(18) 0.16151(18) 0.0444(10) Uani 1 1 d . . .
H19 H 0.2554 0.9151 0.1701 0.053 Uiso 1 1 calc R . .
C20 C 0.1957(3) 0.83383(17) 0.18396(16) 0.0337(9) Uani 1 1 d . . .
C21 C -0.0556(3) 0.7931(2) 0.1215(2) 0.0667(16) Uani 1 1 d . . .
H21 H -0.0443 0.7488 0.1332 0.080 Uiso 1 1 calc R . .
C22 C -0.1216(4) 0.8222(3) 0.1504(3) 0.102(3) Uani 1 1 d . . .
H22A H -0.0926 0.8222 0.1875 0.153 Uiso 1 1 calc R . .
H22B H -0.1779 0.7975 0.1433 0.153 Uiso 1 1 calc R . .
H22C H -0.1361 0.8653 0.1385 0.153 Uiso 1 1 calc R . .
C23 C -0.0991(4) 0.7923(3) 0.0636(3) 0.099(3) Uani 1 1 d . . .
H23A H -0.1207 0.8344 0.0520 0.149 Uiso 1 1 calc R . .
H23B H -0.1509 0.7632 0.0559 0.149 Uiso 1 1 calc R . .
H23C H -0.0539 0.7787 0.0456 0.149 Uiso 1 1 calc R . .
C24 C 0.2772(3) 0.80868(18) 0.22436(16) 0.0396(10) Uani 1 1 d . . .
H24 H 0.2665 0.7631 0.2288 0.048 Uiso 1 1 calc R . .
C25 C 0.2829(4) 0.8411(2) 0.27609(19) 0.0575(13) Uani 1 1 d . . .
H25A H 0.2924 0.8861 0.2727 0.086 Uiso 1 1 calc R . .
H25B H 0.3340 0.8236 0.3026 0.086 Uiso 1 1 calc R . .
H25C H 0.2258 0.8343 0.2860 0.086 Uiso 1 1 calc R . .
C26 C 0.3675(3) 0.8151(2) 0.20962(18) 0.0454(10) Uani 1 1 d . . .
H26A H 0.3653 0.7900 0.1788 0.068 Uiso 1 1 calc R . .
H26B H 0.4176 0.8004 0.2381 0.068 Uiso 1 1 calc R . .
H26C H 0.3776 0.8591 0.2025 0.068 Uiso 1 1 calc R . .
C27 C 0.4987(3) 0.70536(19) 0.13586(18) 0.0420(10) Uani 1 1 d . . .
H27 H 0.5452 0.7309 0.1287 0.050 Uiso 1 1 calc R . .
C28 C 0.5142(3) 0.6697(2) 0.17797(19) 0.0468(11) Uani 1 1 d . . .
H28 H 0.5719 0.6698 0.2026 0.056 Uiso 1 1 calc R . .
C29 C 0.4017(3) 0.71777(18) 0.04955(16) 0.0367(9) Uani 1 1 d . . .
C30 C 0.3570(3) 0.77215(19) 0.02698(17) 0.0410(10) Uani 1 1 d . . .
C31 C 0.3500(3) 0.7843(3) -0.02473(19) 0.0568(12) Uani 1 1 d . . .
H31 H 0.3205 0.8216 -0.0397 0.068 Uiso 1 1 calc R . .
C32 C 0.3846(4) 0.7441(3) -0.0549(2) 0.0684(15) Uani 1 1 d . . .
H32 H 0.3797 0.7536 -0.0900 0.082 Uiso 1 1 calc R . .
C33 C 0.4264(4) 0.6899(3) -0.0331(2) 0.0651(15) Uani 1 1 d . . .
H33 H 0.4489 0.6616 -0.0541 0.078 Uiso 1 1 calc R . .
C34 C 0.4369(3) 0.6752(2) 0.0188(2) 0.0496(11) Uani 1 1 d . . .
C35 C 0.3177(3) 0.81799(19) 0.05899(17) 0.0429(10) Uani 1 1 d . . .
H35 H 0.3010 0.7935 0.0869 0.051 Uiso 1 1 calc R . .
C36 C 0.2310(4) 0.8501(3) 0.0277(2) 0.0683(15) Uani 1 1 d . . .
H36A H 0.2028 0.8733 0.0509 0.102 Uiso 1 1 calc R . .
H36B H 0.1882 0.8185 0.0090 0.102 Uiso 1 1 calc R . .
H36C H 0.2465 0.8791 0.0030 0.102 Uiso 1 1 calc R . .
C37 C 0.3905(4) 0.8650(2) 0.0848(2) 0.0688(15) Uani 1 1 d . . .
H37A H 0.4417 0.8430 0.1080 0.103 Uiso 1 1 calc R . .
H37B H 0.3645 0.8950 0.1046 0.103 Uiso 1 1 calc R . .
H37C H 0.4122 0.8873 0.0584 0.103 Uiso 1 1 calc R . .
C38 C 0.4803(3) 0.6141(2) 0.0405(2) 0.0588(13) Uani 1 1 d . . .
H38 H 0.4859 0.6141 0.0784 0.071 Uiso 1 1 calc R . .
C39 C 0.4196(4) 0.5590(2) 0.0168(3) 0.0734(17) Uani 1 1 d . . .
H39A H 0.3591 0.5642 0.0229 0.110 Uiso 1 1 calc R . .
H39B H 0.4471 0.5200 0.0327 0.110 Uiso 1 1 calc R . .
H39C H 0.4136 0.5577 -0.0204 0.110 Uiso 1 1 calc R . .
C40 C 0.5771(4) 0.6070(3) 0.0328(3) 0.0773(18) Uani 1 1 d . . .
H40A H 0.5732 0.6045 -0.0041 0.116 Uiso 1 1 calc R . .
H40B H 0.6053 0.5687 0.0499 0.116 Uiso 1 1 calc R . .
H40C H 0.6143 0.6432 0.0477 0.116 Uiso 1 1 calc R . .
C41 C 0.4615(3) 0.5875(2) 0.22491(18) 0.0451(11) Uani 1 1 d . . .
C42 C 0.4959(3) 0.5272(2) 0.2166(2) 0.0554(14) Uani 1 1 d . . .
C43 C 0.5133(4) 0.4849(3) 0.2569(3) 0.0751(19) Uani 1 1 d . . .
H43 H 0.5360 0.4446 0.2518 0.090 Uiso 1 1 calc R . .
C44 C 0.4988(4) 0.4990(3) 0.3041(3) 0.080(2) Uani 1 1 d . . .
H44 H 0.5120 0.4690 0.3311 0.096 Uiso 1 1 calc R . .
C45 C 0.4649(4) 0.5573(3) 0.3121(2) 0.0693(16) Uani 1 1 d . . .
H45 H 0.4541 0.5668 0.3446 0.083 Uiso 1 1 calc R . .
C46 C 0.4463(3) 0.6023(2) 0.2730(2) 0.0543(13) Uani 1 1 d . . .
C47 C 0.5126(3) 0.5097(2) 0.1655(3) 0.0673(16) Uani 1 1 d . . .
H47 H 0.4731 0.5370 0.1385 0.081 Uiso 1 1 calc R . .
C48 C 0.4873(4) 0.4407(2) 0.1503(3) 0.084(2) Uani 1 1 d . . .
H48A H 0.5304 0.4127 0.1736 0.125 Uiso 1 1 calc R . .
H48B H 0.4903 0.4335 0.1148 0.125 Uiso 1 1 calc R . .
H48C H 0.4253 0.4321 0.1530 0.125 Uiso 1 1 calc R . .
C49 C 0.6120(4) 0.5217(3) 0.1653(3) 0.094(2) Uani 1 1 d . . .
H49A H 0.6242 0.5668 0.1677 0.141 Uiso 1 1 calc R . .
H49B H 0.6227 0.5056 0.1332 0.141 Uiso 1 1 calc R . .
H49C H 0.6528 0.5005 0.1947 0.141 Uiso 1 1 calc R . .
C50 C 0.4106(3) 0.6666(2) 0.28350(18) 0.0513(12) Uani 1 1 d . . .
H50 H 0.3928 0.6895 0.2499 0.062 Uiso 1 1 calc R . .
C51 C 0.4868(4) 0.7042(3) 0.3199(2) 0.0646(14) Uani 1 1 d . . .
H51A H 0.4628 0.7450 0.3269 0.097 Uiso 1 1 calc R . .
H51B H 0.5370 0.7105 0.3037 0.097 Uiso 1 1 calc R . .
H51C H 0.5091 0.6813 0.3523 0.097 Uiso 1 1 calc R . .
C52 C 0.3264(4) 0.6634(3) 0.3044(2) 0.0665(15) Uani 1 1 d . . .
H52A H 0.2776 0.6407 0.2799 0.100 Uiso 1 1 calc R . .
H52B H 0.3057 0.7059 0.3091 0.100 Uiso 1 1 calc R . .
H52C H 0.3418 0.6415 0.3376 0.100 Uiso 1 1 calc R . .
C53 C 0.2495(3) 0.4917(2) 0.1059(2) 0.0518(12) Uani 1 1 d . . .
H53 H 0.3027 0.4889 0.0936 0.062 Uiso 1 1 calc R . .
C54 C 0.2479(3) 0.50968(18) 0.15585(19) 0.0489(12) Uani 1 1 d . . .
H54 H 0.2987 0.5212 0.1833 0.059 Uiso 1 1 calc R . .
C55 C 0.1545(4) 0.5071(2) 0.1572(2) 0.0572(14) Uani 1 1 d . . .
H55 H 0.1313 0.5161 0.1860 0.069 Uiso 1 1 calc R . .
C56 C 0.1037(3) 0.4888(2) 0.1083(2) 0.0543(13) Uani 1 1 d . . .
H56 H 0.0392 0.4839 0.0981 0.065 Uiso 1 1 calc R . .
C57 C 0.1617(3) 0.4789(2) 0.0772(2) 0.0561(13) Uani 1 1 d . . .
H57 H 0.1443 0.4656 0.0423 0.067 Uiso 1 1 calc R . .
C58 C 0.0352(3) 0.6489(3) 0.0367(2) 0.0610(15) Uani 1 1 d . . .
H58 H -0.0175 0.6559 0.0488 0.073 Uiso 1 1 calc R . .
C59 C 0.0522(4) 0.5971(3) 0.0098(2) 0.0743(18) Uani 1 1 d . . .
H59 H 0.0131 0.5620 0.0001 0.089 Uiso 1 1 calc R . .
C60 C 0.1363(5) 0.6053(3) -0.00043(19) 0.0738(17) Uani 1 1 d . . .
H60 H 0.1649 0.5764 -0.0182 0.089 Uiso 1 1 calc R . .
C61 C 0.1711(4) 0.6608(3) 0.01889(19) 0.0645(16) Uani 1 1 d . . .
H61 H 0.2277 0.6778 0.0166 0.077 Uiso 1 1 calc R . .
C62 C 0.1105(4) 0.6893(2) 0.04280(18) 0.0602(14) Uani 1 1 d . . .
H62 H 0.1184 0.7285 0.0600 0.072 Uiso 1 1 calc R . .
C63 C 0.0293(4) 0.7470(3) 0.4010(2) 0.0724(16) Uani 1 1 d . . .
H63A H 0.0212 0.7010 0.3995 0.087 Uiso 1 1 calc R . .
H63B H 0.0291 0.7618 0.4359 0.087 Uiso 1 1 calc R . .
C64 C 0.1159(4) 0.7653(4) 0.3881(2) 0.0825(19) Uani 1 1 d . . .
H64A H 0.1684 0.7635 0.4190 0.099 Uiso 1 1 calc R . .
H64B H 0.1283 0.7375 0.3612 0.099 Uiso 1 1 calc R . .
C65 C 0.0987(5) 0.8307(4) 0.3687(3) 0.095(2) Uani 1 1 d . . .
H65A H 0.1297 0.8392 0.3412 0.114 Uiso 1 1 calc R . .
H65B H 0.1203 0.8613 0.3970 0.114 Uiso 1 1 calc R . .
C66 C -0.0026(6) 0.8340(3) 0.3480(3) 0.098(2) Uani 1 1 d . . .
H66A H -0.0269 0.8707 0.3625 0.118 Uiso 1 1 calc R . .
H66B H -0.0188 0.8382 0.3100 0.118 Uiso 1 1 calc R . .
C67 C -0.2954(6) 0.7770(3) 0.2391(3) 0.062(3) Uani 0.630(8) 1 d PD A 1
H67A H -0.3274 0.7406 0.2490 0.074 Uiso 0.630(8) 1 calc PR A 1
H67B H -0.2694 0.7646 0.2103 0.074 Uiso 0.630(8) 1 calc PR A 1
C67A C -0.221(3) 0.789(2) 0.2301(8) 0.24(2) Uiso 0.370(8) 1 d PD A 2
H67C H -0.2313 0.7448 0.2189 0.288 Uiso 0.370(8) 1 calc PR A 2
H67D H -0.1628 0.8043 0.2248 0.288 Uiso 0.370(8) 1 calc PR A 2
C68 C -0.3603(7) 0.8322(5) 0.2236(5) 0.089(4) Uani 0.630(8) 1 d PDU A 1
H68A H -0.3882 0.8322 0.1859 0.106 Uiso 0.630(8) 1 calc PR A 1
H68B H -0.4097 0.8303 0.2414 0.106 Uiso 0.630(8) 1 calc PR A 1
C68A C -0.3012(15) 0.8307(10) 0.2052(8) 0.093(6) Uiso 0.370(8) 1 d PD A 2
H68C H -0.3475 0.8049 0.1811 0.112 Uiso 0.370(8) 1 calc PR A 2
H68D H -0.2796 0.8626 0.1843 0.112 Uiso 0.370(8) 1 calc PR A 2
C69 C -0.3058(8) 0.8866(5) 0.2387(5) 0.097(4) Uani 0.630(8) 1 d PDU A 1
H69A H -0.3375 0.9163 0.2564 0.117 Uiso 0.630(8) 1 calc PR A 1
H69B H -0.2954 0.9077 0.2079 0.117 Uiso 0.630(8) 1 calc PR A 1
C69A C -0.348(2) 0.8647(16) 0.2413(10) 0.149(13) Uiso 0.370(8) 1 d PD A 2
H69C H -0.3322 0.9097 0.2441 0.179 Uiso 0.370(8) 1 calc PR A 2
H69D H -0.4155 0.8604 0.2294 0.179 Uiso 0.370(8) 1 calc PR A 2
C70 C -0.2187(6) 0.8680(3) 0.2732(4) 0.067(3) Uani 0.630(8) 1 d PD A 1
H70A H -0.2076 0.8903 0.3066 0.081 Uiso 0.630(8) 1 calc PR A 1
H70B H -0.1677 0.8770 0.2576 0.081 Uiso 0.630(8) 1 calc PR A 1
C70A C -0.3115(12) 0.8320(10) 0.2911(8) 0.103(7) Uiso 0.370(8) 1 d PD A 2
H70C H -0.3561 0.8019 0.2984 0.124 Uiso 0.370(8) 1 calc PR A 2
H70D H -0.2930 0.8619 0.3202 0.124 Uiso 0.370(8) 1 calc PR A 2
C71 C -0.2894(9) 0.7390(6) 0.4176(6) 0.093(5) Uani 0.505(11) 1 d PDU A 1
H71A H -0.3298 0.7132 0.3904 0.111 Uiso 0.505(11) 1 calc PR A 1
H71B H -0.2600 0.7122 0.4473 0.111 Uiso 0.505(11) 1 calc PR A 1
C71A C -0.3107(7) 0.8102(6) 0.3795(5) 0.073(4) Uani 0.495(11) 1 d PDU A 2
H71C H -0.3052 0.8493 0.3607 0.088 Uiso 0.495(11) 1 calc PR A 2
H71D H -0.3578 0.7831 0.3573 0.088 Uiso 0.495(11) 1 calc PR A 2
C72 C -0.3358(9) 0.7889(7) 0.4321(6) 0.073(4) Uani 0.505(11) 1 d PU A 1
H72A H -0.3802 0.7752 0.4511 0.088 Uiso 0.505(11) 1 calc PR A 1
H72B H -0.3668 0.8152 0.4023 0.088 Uiso 0.505(11) 1 calc PR A 1
C72A C -0.3324(14) 0.8239(10) 0.4296(7) 0.105(6) Uani 0.495(11) 1 d PU A 2
H72C H -0.3707 0.8620 0.4267 0.126 Uiso 0.495(11) 1 calc PR A 2
H72D H -0.3657 0.7885 0.4400 0.126 Uiso 0.495(11) 1 calc PR A 2
C73 C -0.258(2) 0.8196(14) 0.4651(14) 0.114(11) Uani 0.505(11) 1 d PU A 1
H73A H -0.2358 0.7966 0.4979 0.136 Uiso 0.505(11) 1 calc PR A 1
H73B H -0.2732 0.8629 0.4727 0.136 Uiso 0.505(11) 1 calc PR A 1
C73A C -0.2510(14) 0.8327(8) 0.4646(8) 0.052(4) Uani 0.495(11) 1 d PU A 2
H73C H -0.2538 0.8175 0.4990 0.062 Uiso 0.495(11) 1 calc PR A 2
H73D H -0.2350 0.8777 0.4673 0.062 Uiso 0.495(11) 1 calc PR A 2
C74 C -0.1829(9) 0.8196(6) 0.4338(5) 0.054(3) Uani 0.505(11) 1 d PDU A 1
H74A H -0.1777 0.8611 0.4184 0.065 Uiso 0.505(11) 1 calc PR A 1
H74B H -0.1224 0.8068 0.4556 0.065 Uiso 0.505(11) 1 calc PR A 1
C74A C -0.1797(12) 0.7954(9) 0.4455(5) 0.081(5) Uani 0.495(11) 1 d PDU A 2
H74C H -0.1261 0.8222 0.4462 0.097 Uiso 0.495(11) 1 calc PR A 2
H74D H -0.1589 0.7589 0.4682 0.097 Uiso 0.495(11) 1 calc PR A 2
C75 C -0.2024(8) 0.6277(5) 0.2842(4) 0.047(3) Uani 0.473(11) 1 d PDU A 1
H75A H -0.2345 0.6535 0.2544 0.057 Uiso 0.473(11) 1 calc PR A 1
H75B H -0.1442 0.6123 0.2786 0.057 Uiso 0.473(11) 1 calc PR A 1
C75A C -0.1465(10) 0.6204(6) 0.3120(7) 0.093(4) Uani 0.527(11) 1 d PDU A 2
H75C H -0.0878 0.6079 0.3360 0.111 Uiso 0.527(11) 1 calc PR A 2
H75D H -0.1336 0.6376 0.2804 0.111 Uiso 0.527(11) 1 calc PR A 2
C76 C -0.2609(15) 0.5750(9) 0.2935(7) 0.105(8) Uani 0.473(11) 1 d PD A 1
H76A H -0.2399 0.5353 0.2816 0.126 Uiso 0.473(11) 1 calc PR A 1
H76B H -0.3249 0.5822 0.2737 0.126 Uiso 0.473(11) 1 calc PR A 1
C76A C -0.2060(15) 0.5665(7) 0.2991(9) 0.109(7) Uani 0.527(11) 1 d PD A 2
H76C H -0.1716 0.5270 0.3081 0.131 Uiso 0.527(11) 1 calc PR A 2
H76D H -0.2383 0.5660 0.2619 0.131 Uiso 0.527(11) 1 calc PR A 2
C77 C -0.2557(14) 0.5707(6) 0.3500(8) 0.063(6) Uani 0.473(11) 1 d PD A 1
H77A H -0.2436 0.5273 0.3628 0.075 Uiso 0.473(11) 1 calc PR A 1
H77B H -0.3124 0.5861 0.3575 0.075 Uiso 0.473(11) 1 calc PR A 1
C77A C -0.2719(14) 0.5768(11) 0.3323(10) 0.102(9) Uani 0.527(11) 1 d PD A 2
H77C H -0.3350 0.5676 0.3119 0.123 Uiso 0.527(11) 1 calc PR A 2
H77D H -0.2567 0.5480 0.3622 0.123 Uiso 0.527(11) 1 calc PR A 2
C78 C -0.1755(10) 0.6134(6) 0.3726(5) 0.085(5) Uani 0.473(11) 1 d PD A 1
H78A H -0.1785 0.6300 0.4065 0.102 Uiso 0.473(11) 1 calc PR A 1
H78B H -0.1168 0.5912 0.3766 0.102 Uiso 0.473(11) 1 calc PR A 1
C78A C -0.2661(8) 0.6393(5) 0.3496(5) 0.078(4) Uani 0.527(11) 1 d PD A 2
H78C H -0.2561 0.6414 0.3875 0.093 Uiso 0.527(11) 1 calc PR A 2
H78D H -0.3222 0.6629 0.3329 0.093 Uiso 0.527(11) 1 calc PR A 2
C79 C -0.0775(9) 0.9035(6) -0.0322(5) 0.085(4) Uiso 0.50 1 d P . .
C80 C 0.0026(7) 0.9263(5) -0.0271(4) 0.102(3) Uiso 0.75 1 d P . .
C81 C 0.0324(5) 0.9830(3) -0.0085(3) 0.0875(19) Uiso 1 1 d . . .
C82 C 0.1163(6) 1.0082(4) -0.0032(4) 0.083(2) Uiso 0.75 1 d P . .
C83 C 0.1428(9) 1.0610(7) 0.0151(5) 0.087(4) Uiso 0.50 1 d P . .
C84 C -0.3830(9) 0.6898(6) 0.5516(5) 0.091(4) Uiso 0.50 1 d PD . .
C85 C -0.3780(6) 0.6332(4) 0.5270(4) 0.055(2) Uiso 0.50 1 d PD . .
C86 C -0.4026(8) 0.6311(6) 0.4753(4) 0.072(3) Uiso 0.50 1 d PD . .
C87 C -0.3908(11) 0.5818(7) 0.4499(7) 0.111(5) Uiso 0.50 1 d PD . .
C88 C -0.368(2) 0.5296(13) 0.4785(10) 0.228(13) Uiso 0.50 1 d PD . .
C89 C -0.3595(16) 0.5309(10) 0.5317(9) 0.168(8) Uiso 0.50 1 d PD . .
C90 C -0.3523(8) 0.5842(6) 0.5593(5) 0.075(3) Uiso 0.50 1 d PD . .
Li1 Li -0.1662(6) 0.7525(4) 0.3412(4) 0.069(3) Uani 1 1 d . A .

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 0.02364(19) 0.02753(19) 0.0287(2) -0.00212(14) 0.00444(14) -0.00115(14)
Ga1 0.0320(2) 0.0245(2) 0.0290(2) -0.00133(16) 0.01020(17) -0.00438(17)
Ga2 0.0243(2) 0.0250(2) 0.0360(2) -0.00113(17) 0.00417(17) -0.00105(16)
O1 0.066(2) 0.054(2) 0.062(2) -0.0031(17) 0.0159(18) -0.0029(17)
O2 0.094(3) 0.065(2) 0.088(3) -0.026(2) -0.019(2) 0.023(2)
O3 0.058(2) 0.137(4) 0.104(3) -0.075(3) 0.022(2) -0.020(2)
O4 0.100(3) 0.066(2) 0.076(3) -0.017(2) 0.029(2) -0.027(2)
N1 0.055(2) 0.0375(18) 0.039(2) -0.0067(15) 0.0255(17) -0.0148(17)
N2 0.0435(19) 0.0279(16) 0.0381(19) -0.0065(14) 0.0187(15) -0.0075(14)
N3 0.0318(17) 0.0277(16) 0.0418(19) -0.0042(14) 0.0124(14) -0.0039(13)
N4 0.0251(16) 0.0311(17) 0.052(2) 0.0044(15) -0.0031(15) -0.0039(14)
C1 0.078(3) 0.050(3) 0.048(3) -0.021(2) 0.041(3) -0.024(3)
C2 0.072(3) 0.041(2) 0.051(3) -0.019(2) 0.037(2) -0.019(2)
C3 0.061(3) 0.041(2) 0.045(3) -0.008(2) 0.034(2) -0.019(2)
C4 0.083(4) 0.047(3) 0.051(3) -0.008(2) 0.037(3) -0.027(3)
C5 0.103(4) 0.052(3) 0.060(3) 0.003(3) 0.043(3) -0.025(3)
C6 0.095(4) 0.050(3) 0.084(4) -0.015(3) 0.047(4) -0.040(3)
C7 0.068(3) 0.059(3) 0.076(4) -0.018(3) 0.037(3) -0.031(3)
C8 0.051(3) 0.049(3) 0.055(3) -0.012(2) 0.030(2) -0.020(2)
C9 0.110(5) 0.061(3) 0.039(3) 0.002(2) 0.021(3) -0.033(3)
C10 0.145(5) 0.115(5) 0.062(4) -0.002(3) 0.039(4) -0.039(4)
C11 0.110(5) 0.074(4) 0.091(5) 0.022(4) -0.009(4) -0.023(4)
C12 0.047(3) 0.068(3) 0.061(3) -0.008(3) 0.020(2) -0.025(2)
C13 0.075(4) 0.058(3) 0.099(5) -0.013(3) 0.029(3) -0.014(3)
C14 0.048(3) 0.094(4) 0.072(4) -0.020(3) 0.012(3) -0.005(3)
C15 0.044(2) 0.0251(19) 0.039(2) -0.0087(16) 0.0175(18) -0.0018(17)
C16 0.043(2) 0.032(2) 0.060(3) -0.013(2) 0.013(2) 0.0020(19)
C17 0.056(3) 0.034(2) 0.059(3) -0.003(2) 0.011(2) 0.015(2)
C18 0.064(3) 0.026(2) 0.065(3) 0.003(2) 0.027(3) 0.007(2)
C19 0.051(3) 0.028(2) 0.059(3) -0.005(2) 0.024(2) -0.0035(19)
C20 0.040(2) 0.0234(18) 0.042(2) -0.0066(16) 0.0177(18) -0.0019(16)
C21 0.042(3) 0.041(3) 0.109(5) -0.012(3) 0.004(3) 0.004(2)
C22 0.051(3) 0.076(4) 0.185(8) -0.028(5) 0.040(4) -0.005(3)
C23 0.076(4) 0.064(4) 0.124(6) -0.020(4) -0.034(4) 0.006(3)
C24 0.047(2) 0.027(2) 0.044(2) -0.0062(18) 0.0118(19) -0.0066(18)
C25 0.062(3) 0.065(3) 0.047(3) -0.012(2) 0.017(2) -0.004(3)
C26 0.043(2) 0.038(2) 0.055(3) -0.006(2) 0.011(2) -0.0046(19)
C27 0.027(2) 0.038(2) 0.058(3) -0.002(2) 0.0066(19) -0.0099(18)
C28 0.029(2) 0.039(2) 0.064(3) -0.003(2) -0.003(2) -0.0066(18)
C29 0.035(2) 0.036(2) 0.042(2) -0.0069(18) 0.0155(18) -0.0112(18)
C30 0.043(2) 0.040(2) 0.044(2) -0.0016(19) 0.018(2) -0.0041(19)
C31 0.060(3) 0.068(3) 0.048(3) 0.007(2) 0.023(2) 0.002(3)
C32 0.073(4) 0.092(4) 0.047(3) 0.000(3) 0.027(3) 0.006(3)
C33 0.061(3) 0.083(4) 0.062(3) -0.024(3) 0.035(3) -0.007(3)
C34 0.042(2) 0.051(3) 0.063(3) -0.012(2) 0.025(2) -0.006(2)
C35 0.058(3) 0.033(2) 0.041(2) 0.0038(19) 0.018(2) 0.003(2)
C36 0.089(4) 0.062(3) 0.051(3) 0.008(3) 0.014(3) 0.026(3)
C37 0.094(4) 0.054(3) 0.064(3) -0.013(3) 0.031(3) -0.020(3)
C38 0.052(3) 0.049(3) 0.086(4) -0.018(3) 0.037(3) 0.002(2)
C39 0.065(3) 0.055(3) 0.112(5) -0.025(3) 0.045(3) -0.004(3)
C40 0.049(3) 0.069(4) 0.125(5) -0.022(4) 0.042(3) 0.003(3)
C41 0.028(2) 0.039(2) 0.055(3) 0.011(2) -0.0132(19) -0.0071(18)
C42 0.028(2) 0.039(2) 0.087(4) 0.012(3) -0.007(2) -0.0014(19)
C43 0.053(3) 0.045(3) 0.106(5) 0.026(3) -0.017(3) 0.003(2)
C44 0.059(3) 0.056(4) 0.101(5) 0.042(4) -0.023(3) -0.010(3)
C45 0.068(3) 0.063(3) 0.057(3) 0.027(3) -0.021(3) -0.011(3)
C46 0.043(3) 0.044(3) 0.059(3) 0.016(2) -0.018(2) -0.010(2)
C47 0.049(3) 0.038(3) 0.107(5) 0.005(3) 0.007(3) 0.013(2)
C48 0.053(3) 0.044(3) 0.142(6) -0.006(3) 0.006(3) 0.014(3)
C49 0.061(4) 0.057(4) 0.167(7) 0.000(4) 0.037(4) 0.000(3)
C50 0.052(3) 0.050(3) 0.041(3) 0.009(2) -0.007(2) -0.011(2)
C51 0.062(3) 0.067(3) 0.056(3) -0.002(3) 0.002(3) -0.019(3)
C52 0.060(3) 0.072(4) 0.061(3) 0.012(3) 0.005(3) -0.012(3)
C53 0.039(2) 0.038(2) 0.079(4) 0.000(2) 0.017(2) 0.011(2)
C54 0.045(3) 0.026(2) 0.066(3) 0.008(2) -0.004(2) -0.0028(19)
C55 0.084(4) 0.029(2) 0.070(3) 0.021(2) 0.040(3) 0.013(2)
C56 0.036(2) 0.033(2) 0.089(4) 0.007(2) 0.008(3) -0.0069(19)
C57 0.055(3) 0.034(2) 0.074(3) -0.017(2) 0.007(3) 0.003(2)
C58 0.039(3) 0.088(4) 0.050(3) 0.033(3) 0.002(2) 0.013(3)
C59 0.076(4) 0.070(4) 0.052(3) 0.005(3) -0.028(3) -0.027(3)
C60 0.086(4) 0.103(5) 0.028(3) -0.003(3) 0.007(3) 0.017(4)
C61 0.049(3) 0.103(5) 0.035(3) 0.027(3) 0.000(2) -0.017(3)
C62 0.085(4) 0.048(3) 0.035(3) 0.014(2) -0.006(3) -0.001(3)
C63 0.068(4) 0.086(4) 0.059(3) 0.003(3) 0.009(3) -0.007(3)
C64 0.065(4) 0.125(6) 0.058(4) -0.024(4) 0.017(3) -0.013(4)
C65 0.110(6) 0.123(6) 0.058(4) -0.024(4) 0.035(4) -0.052(5)
C66 0.138(7) 0.055(3) 0.130(6) -0.002(4) 0.085(6) 0.003(4)
C67 0.086(6) 0.037(4) 0.049(5) -0.017(3) -0.008(4) -0.017(4)
C68 0.071(5) 0.079(5) 0.096(6) -0.015(5) -0.016(4) 0.008(5)
C69 0.089(6) 0.077(6) 0.109(6) 0.001(5) -0.004(5) -0.007(5)
C70 0.059(5) 0.040(4) 0.089(7) -0.008(4) -0.006(5) -0.002(4)
C71 0.081(7) 0.090(7) 0.107(7) -0.022(5) 0.025(5) -0.008(5)
C71A 0.058(6) 0.094(7) 0.070(6) -0.014(5) 0.018(4) 0.004(5)
C72 0.061(6) 0.068(6) 0.096(7) -0.010(5) 0.032(5) -0.019(5)
C72A 0.102(8) 0.112(8) 0.105(8) 0.014(6) 0.034(6) 0.013(6)
C73 0.118(12) 0.121(13) 0.107(12) -0.012(7) 0.038(7) 0.008(7)
C73A 0.064(7) 0.043(5) 0.058(6) -0.008(4) 0.034(5) -0.011(5)
C74 0.057(5) 0.049(5) 0.058(6) -0.011(5) 0.019(4) -0.011(5)
C74A 0.077(7) 0.093(8) 0.066(7) 0.001(6) 0.009(5) 0.013(6)
C75 0.051(5) 0.049(5) 0.043(5) -0.016(4) 0.015(4) -0.003(4)
C75A 0.083(7) 0.100(7) 0.105(7) -0.007(6) 0.041(6) -0.003(5)
C76 0.137(19) 0.086(13) 0.071(11) -0.029(10) -0.009(14) 0.021(13)
C76A 0.18(2) 0.043(7) 0.116(16) -0.009(8) 0.054(16) 0.004(11)
C77 0.067(11) 0.035(7) 0.084(13) 0.005(7) 0.015(9) 0.007(6)
C77A 0.052(9) 0.13(2) 0.12(2) 0.039(14) 0.015(12) -0.029(10)
C78 0.087(10) 0.093(10) 0.075(9) -0.008(8) 0.022(8) -0.017(8)
C78A 0.084(9) 0.055(7) 0.114(10) 0.019(7) 0.062(8) 0.022(6)
Li1 0.061(5) 0.064(5) 0.075(6) -0.028(5) 0.002(5) 0.005(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C59 2.465(5) . ?
Zr1 C57 2.467(4) . ?
Zr1 C53 2.476(4) . ?
Zr1 C56 2.476(4) . ?
Zr1 C60 2.477(5) . ?
Zr1 C58 2.484(4) . ?
Zr1 C62 2.507(5) . ?
Zr1 C61 2.512(5) . ?
Zr1 C54 2.519(4) . ?
Zr1 C55 2.527(4) . ?
Zr1 Ga2 2.7349(8) . ?
Zr1 Ga1 2.7417(7) . ?
Ga1 N2 1.921(3) . ?
Ga1 N1 1.935(3) . ?
Ga2 N4 1.931(3) . ?
Ga2 N3 1.937(3) . ?
O1 C63 1.435(6) . ?
O1 C66 1.440(7) . ?
O1 Li1 1.910(10) . ?
O2 C67 1.379(7) . ?
O2 C67A 1.400(19) . ?
O2 C70 1.514(8) . ?
O2 C70A 1.547(15) . ?
O2 Li1 1.922(11) . ?
O3 C74A 1.348(13) . ?
O3 C74 1.363(10) . ?
O3 C71A 1.546(10) . ?
O3 C71 1.558(12) . ?
O3 Li1 1.929(11) . ?
O4 C75A 1.329(12) . ?
O4 C78A 1.471(10) . ?
O4 C78 1.474(12) . ?
O4 C75 1.506(9) . ?
O4 Li1 1.924(10) . ?
N1 C1 1.393(5) . ?
N1 C3 1.428(5) . ?
N2 C2 1.391(5) . ?
N2 C15 1.430(5) . ?
N3 C27 1.406(5) . ?
N3 C29 1.429(5) . ?
N4 C28 1.393(5) . ?
N4 C41 1.419(5) . ?
C1 C2 1.340(6) . ?
C3 C4 1.403(7) . ?
C3 C8 1.416(6) . ?
C4 C5 1.411(6) . ?
C4 C9 1.515(7) . ?
C5 C6 1.363(8) . ?
C6 C7 1.373(8) . ?
C7 C8 1.405(6) . ?
C8 C12 1.514(7) . ?
C9 C10 1.527(8) . ?
C9 C11 1.528(9) . ?
C12 C13 1.536(7) . ?
C12 C14 1.544(7) . ?
C15 C20 1.404(5) . ?
C15 C16 1.413(6) . ?
C16 C17 1.395(6) . ?
C16 C21 1.522(6) . ?
C17 C18 1.372(7) . ?
C18 C19 1.369(6) . ?
C19 C20 1.398(6) . ?
C20 C24 1.515(6) . ?
C21 C23 1.523(9) . ?
C21 C22 1.549(8) . ?
C24 C26 1.529(6) . ?
C24 C25 1.535(6) . ?
C27 C28 1.333(6) . ?
C29 C30 1.401(6) . ?
C29 C34 1.424(6) . ?
C30 C31 1.390(6) . ?
C30 C35 1.525(6) . ?
C31 C32 1.375(7) . ?
C32 C33 1.375(8) . ?
C33 C34 1.397(7) . ?
C34 C38 1.511(7) . ?
C35 C37 1.520(7) . ?
C35 C36 1.526(7) . ?
C38 C39 1.527(7) . ?
C38 C40 1.543(7) . ?
C41 C46 1.407(7) . ?
C41 C42 1.429(6) . ?
C42 C43 1.383(8) . ?
C42 C47 1.506(8) . ?
C43 C44 1.376(9) . ?
C44 C45 1.386(9) . ?
C45 C46 1.398(6) . ?
C46 C50 1.529(7) . ?
C47 C49 1.531(7) . ?
C47 C48 1.553(7) . ?
C50 C52 1.525(7) . ?
C50 C51 1.533(6) . ?
C53 C57 1.381(6) . ?
C53 C54 1.404(7) . ?
C54 C55 1.428(7) . ?
C55 C56 1.394(7) . ?
C56 C57 1.379(7) . ?
C58 C59 1.383(8) . ?
C58 C62 1.406(7) . ?
C59 C60 1.385(8) . ?
C60 C61 1.348(8) . ?
C61 C62 1.391(8) . ?
C63 C64 1.497(8) . ?
C64 C65 1.492(9) . ?
C65 C66 1.492(10) . ?
C67 C68 1.524(11) . ?
C67A C68A 1.515(19) . ?
C68 C69 1.423(13) . ?
C68A C69A 1.531(19) . ?
C69 C70 1.458(11) . ?
C69A C70A 1.484(18) . ?
C71 C72 1.388(18) . ?
C71A C72A 1.50(2) . ?
C72 C73 1.44(3) . ?
C72A C73A 1.36(3) . ?
C73 C74 1.58(3) . ?
C73A C74A 1.54(3) . ?
C75 C76 1.495(17) . ?
C75A C76A 1.449(16) . ?
C76 C77 1.501(17) . ?
C76A C77A 1.520(17) . ?
C77 C78 1.515(17) . ?
C77A C78A 1.41(2) . ?
C79 C80 1.282(15) . ?
C79 C83 1.417(18) 3_575 ?
C80 C81 1.344(12) . ?
C81 C82 1.355(10) . ?
C81 C81 1.393(13) 3_575 ?
C82 C83 1.255(15) . ?
C83 C79 1.417(18) 3_575 ?
C84 C85 1.389(13) . ?
C85 C86 1.342(12) . ?
C85 C90 1.350(12) . ?
C86 C87 1.292(14) . ?
C87 C88 1.349(18) . ?
C88 C89 1.401(18) . ?
C89 C90 1.350(16) . ?

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
C59 Zr1 C57 83.80(19) . . ?
C59 Zr1 C53 111.4(2) . . ?
C57 Zr1 C53 32.44(15) . . ?
C59 Zr1 C56 88.51(18) . . ?
C57 Zr1 C56 32.41(17) . . ?
C53 Zr1 C56 53.56(16) . . ?
C59 Zr1 C60 32.5(2) . . ?
C57 Zr1 C60 86.0(2) . . ?
C53 Zr1 C60 100.2(2) . . ?
C56 Zr1 C60 106.4(2) . . ?
C59 Zr1 C58 32.45(19) . . ?
C57 Zr1 C58 112.66(19) . . ?
C53 Zr1 C58 143.18(19) . . ?
C56 Zr1 C58 104.78(17) . . ?
C60 Zr1 C58 53.7(2) . . ?
C59 Zr1 C62 53.66(18) . . ?
C57 Zr1 C62 136.20(17) . . ?
C53 Zr1 C62 151.01(19) . . ?
C56 Zr1 C62 137.41(17) . . ?
C60 Zr1 C62 53.11(19) . . ?
C58 Zr1 C62 32.73(17) . . ?
C59 Zr1 C61 53.02(18) . . ?
C57 Zr1 C61 115.4(2) . . ?
C53 Zr1 C61 119.1(2) . . ?
C56 Zr1 C61 137.54(19) . . ?
C60 Zr1 C61 31.33(19) . . ?
C58 Zr1 C61 53.52(17) . . ?
C62 Zr1 C61 32.19(18) . . ?
C59 Zr1 C54 137.72(17) . . ?
C57 Zr1 C54 54.22(16) . . ?
C53 Zr1 C54 32.62(16) . . ?
C56 Zr1 C54 54.06(15) . . ?
C60 Zr1 C54 132.77(19) . . ?
C58 Zr1 C54 157.86(16) . . ?
C62 Zr1 C54 168.12(15) . . ?
C61 Zr1 C54 145.55(18) . . ?
C59 Zr1 C55 119.41(19) . . ?
C57 Zr1 C55 53.86(18) . . ?
C53 Zr1 C55 53.83(17) . . ?
C56 Zr1 C55 32.33(17) . . ?
C60 Zr1 C55 137.9(2) . . ?
C58 Zr1 C55 125.67(18) . . ?
C62 Zr1 C55 153.21(18) . . ?
C61 Zr1 C55 169.1(2) . . ?
C54 Zr1 C55 32.88(16) . . ?
C59 Zr1 Ga2 131.66(15) . . ?
C57 Zr1 Ga2 116.62(11) . . ?
C53 Zr1 Ga2 85.08(11) . . ?
C56 Zr1 Ga2 132.86(11) . . ?
C60 Zr1 Ga2 101.87(17) . . ?
C58 Zr1 Ga2 122.35(13) . . ?
C62 Zr1 Ga2 89.70(13) . . ?
C61 Zr1 Ga2 78.98(12) . . ?
C54 Zr1 Ga2 79.05(10) . . ?
C55 Zr1 Ga2 107.12(13) . . ?
C59 Zr1 Ga1 112.91(18) . . ?
C57 Zr1 Ga1 130.04(14) . . ?
C53 Zr1 Ga1 126.13(13) . . ?
C56 Zr1 Ga1 98.77(14) . . ?
C60 Zr1 Ga1 133.49(15) . . ?
C58 Zr1 Ga1 82.57(15) . . ?
C62 Zr1 Ga1 81.98(13) . . ?
C61 Zr1 Ga1 111.60(16) . . ?
C54 Zr1 Ga1 93.65(12) . . ?
C55 Zr1 Ga1 78.13(12) . . ?
Ga2 Zr1 Ga1 87.70(3) . . ?
N2 Ga1 N1 84.87(14) . . ?
N2 Ga1 Zr1 142.64(10) . . ?
N1 Ga1 Zr1 131.99(10) . . ?
N4 Ga2 N3 85.08(14) . . ?
N4 Ga2 Zr1 137.13(10) . . ?
N3 Ga2 Zr1 136.99(10) . . ?
C63 O1 C66 107.3(5) . . ?
C63 O1 Li1 125.7(5) . . ?
C66 O1 Li1 126.5(5) . . ?
C67 O2 C67A 52.9(18) . . ?
C67 O2 C70 107.2(5) . . ?
C67A O2 C70 89.0(19) . . ?
C67 O2 C70A 80.3(9) . . ?
C67A O2 C70A 121.0(14) . . ?
C70 O2 C70A 71.0(9) . . ?
C67 O2 Li1 127.7(5) . . ?
C67A O2 Li1 127.3(12) . . ?
C70 O2 Li1 124.7(5) . . ?
C70A O2 Li1 108.8(9) . . ?
C74A O3 C74 25.5(8) . . ?
C74A O3 C71A 105.9(9) . . ?
C74 O3 C71A 92.7(8) . . ?
C74A O3 C71 88.5(11) . . ?
C74 O3 C71 105.2(8) . . ?
C71A O3 C71 71.6(7) . . ?
C74A O3 Li1 132.2(9) . . ?
C74 O3 Li1 125.6(7) . . ?
C71A O3 Li1 114.3(6) . . ?
C71 O3 Li1 127.4(6) . . ?
C75A O4 C78A 112.6(8) . . ?
C75A O4 C78 79.7(9) . . ?
C78A O4 C78 59.5(7) . . ?
C75A O4 C75 40.0(7) . . ?
C78A O4 C75 96.9(7) . . ?
C78 O4 C75 102.3(7) . . ?
C75A O4 Li1 130.6(7) . . ?
C78A O4 Li1 116.4(6) . . ?
C78 O4 Li1 131.6(7) . . ?
C75 O4 Li1 125.2(6) . . ?
C1 N1 C3 118.7(3) . . ?
C1 N1 Ga1 110.5(3) . . ?
C3 N1 Ga1 130.7(3) . . ?
C2 N2 C15 117.2(3) . . ?
C2 N2 Ga1 110.6(3) . . ?
C15 N2 Ga1 130.1(3) . . ?
C27 N3 C29 116.8(3) . . ?
C27 N3 Ga2 110.1(3) . . ?
C29 N3 Ga2 126.2(2) . . ?
C28 N4 C41 118.5(3) . . ?
C28 N4 Ga2 110.3(3) . . ?
C41 N4 Ga2 130.7(2) . . ?
C2 C1 N1 116.6(4) . . ?
C1 C2 N2 117.3(4) . . ?
C4 C3 C8 120.4(4) . . ?
C4 C3 N1 120.3(4) . . ?
C8 C3 N1 119.3(4) . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 C9 122.2(4) . . ?
C5 C4 C9 118.9(5) . . ?
C6 C5 C4 120.9(5) . . ?
C5 C6 C7 120.2(5) . . ?
C6 C7 C8 121.9(5) . . ?
C7 C8 C3 117.7(5) . . ?
C7 C8 C12 120.6(4) . . ?
C3 C8 C12 121.7(4) . . ?
C4 C9 C10 112.8(5) . . ?
C4 C9 C11 111.4(5) . . ?
C10 C9 C11 109.7(6) . . ?
C8 C12 C13 110.6(5) . . ?
C8 C12 C14 114.6(4) . . ?
C13 C12 C14 109.5(4) . . ?
C20 C15 C16 120.1(4) . . ?
C20 C15 N2 120.5(4) . . ?
C16 C15 N2 119.4(4) . . ?
C17 C16 C15 118.7(4) . . ?
C17 C16 C21 120.1(4) . . ?
C15 C16 C21 121.1(4) . . ?
C18 C17 C16 121.2(4) . . ?
C19 C18 C17 119.9(4) . . ?
C18 C19 C20 121.7(4) . . ?
C19 C20 C15 118.4(4) . . ?
C19 C20 C24 120.6(4) . . ?
C15 C20 C24 120.9(3) . . ?
C16 C21 C23 112.2(5) . . ?
C16 C21 C22 111.0(4) . . ?
C23 C21 C22 110.5(5) . . ?
C20 C24 C26 113.7(4) . . ?
C20 C24 C25 109.3(3) . . ?
C26 C24 C25 110.6(4) . . ?
C28 C27 N3 116.8(4) . . ?
C27 C28 N4 117.7(4) . . ?
C30 C29 C34 119.4(4) . . ?
C30 C29 N3 121.2(4) . . ?
C34 C29 N3 119.4(4) . . ?
C31 C30 C29 119.3(4) . . ?
C31 C30 C35 120.3(4) . . ?
C29 C30 C35 120.4(4) . . ?
C32 C31 C30 122.0(5) . . ?
C33 C32 C31 118.7(5) . . ?
C32 C33 C34 122.2(5) . . ?
C33 C34 C29 118.3(5) . . ?
C33 C34 C38 120.4(4) . . ?
C29 C34 C38 121.3(4) . . ?
C37 C35 C30 109.7(4) . . ?
C37 C35 C36 111.9(4) . . ?
C30 C35 C36 112.7(4) . . ?
C34 C38 C39 110.5(4) . . ?
C34 C38 C40 111.6(4) . . ?
C39 C38 C40 111.1(4) . . ?
C46 C41 N4 120.1(4) . . ?
C46 C41 C42 120.1(4) . . ?
N4 C41 C42 119.8(5) . . ?
C43 C42 C41 118.0(6) . . ?
C43 C42 C47 120.6(5) . . ?
C41 C42 C47 121.4(4) . . ?
C44 C43 C42 122.3(6) . . ?
C43 C44 C45 119.7(5) . . ?
C44 C45 C46 120.8(6) . . ?
C45 C46 C41 119.1(5) . . ?
C45 C46 C50 119.4(5) . . ?
C41 C46 C50 121.6(4) . . ?
C42 C47 C49 111.2(5) . . ?
C42 C47 C48 112.7(5) . . ?
C49 C47 C48 109.6(5) . . ?
C52 C50 C46 113.5(4) . . ?
C52 C50 C51 110.7(4) . . ?
C46 C50 C51 110.2(4) . . ?
C57 C53 C54 109.4(4) . . ?
C57 C53 Zr1 73.4(2) . . ?
C54 C53 Zr1 75.4(2) . . ?
C53 C54 C55 106.2(4) . . ?
C53 C54 Zr1 72.0(2) . . ?
C55 C54 Zr1 73.8(2) . . ?
C56 C55 C54 107.1(5) . . ?
C56 C55 Zr1 71.8(3) . . ?
C54 C55 Zr1 73.3(2) . . ?
C57 C56 C55 109.3(4) . . ?
C57 C56 Zr1 73.4(3) . . ?
C55 C56 Zr1 75.8(2) . . ?
C56 C57 C53 107.9(5) . . ?
C56 C57 Zr1 74.2(2) . . ?
C53 C57 Zr1 74.1(3) . . ?
C59 C58 C62 107.1(5) . . ?
C59 C58 Zr1 73.0(3) . . ?
C62 C58 Zr1 74.5(3) . . ?
C58 C59 C60 108.1(5) . . ?
C58 C59 Zr1 74.5(3) . . ?
C60 C59 Zr1 74.2(3) . . ?
C61 C60 C59 108.8(6) . . ?
C61 C60 Zr1 75.8(3) . . ?
C59 C60 Zr1 73.3(3) . . ?
C60 C61 C62 108.9(5) . . ?
C60 C61 Zr1 72.9(3) . . ?
C62 C61 Zr1 73.7(3) . . ?
C61 C62 C58 107.1(5) . . ?
C61 C62 Zr1 74.1(3) . . ?
C58 C62 Zr1 72.7(3) . . ?
O1 C63 C64 104.2(5) . . ?
C65 C64 C63 104.0(6) . . ?
C64 C65 C66 104.1(5) . . ?
O1 C66 C65 108.1(6) . . ?
O2 C67 C68 104.8(6) . . ?
O2 C67A C68A 95.2(17) . . ?
C69 C68 C67 105.6(8) . . ?
C67A C68A C69A 116.9(19) . . ?
C68 C69 C70 108.7(8) . . ?
C70A C69A C68A 102.7(19) . . ?
C69 C70 O2 104.6(7) . . ?
C69A C70A O2 100.7(16) . . ?
C72 C71 O3 99.3(10) . . ?
C72A C71A O3 102.6(10) . . ?
C71 C72 C73 97.3(17) . . ?
C73A C72A C71A 106.0(15) . . ?
C72 C73 C74 105(2) . . ?
C72A C73A C74A 106.9(16) . . ?
O3 C74 C73 100.9(14) . . ?
O3 C74A C73A 108.8(14) . . ?
C76 C75 O4 101.6(10) . . ?
O4 C75A C76A 109.3(11) . . ?
C75 C76 C77 109.8(14) . . ?
C75A C76A C77A 102.1(14) . . ?
C76 C77 C78 101.1(15) . . ?
C78A C77A C76A 109.6(14) . . ?
O4 C78 C77 103.0(10) . . ?
C77A C78A O4 103.1(10) . . ?
C80 C79 C83 119.0(13) . 3_575 ?
C79 C80 C81 127.0(11) . . ?
C80 C81 C82 127.9(8) . . ?
C80 C81 C81 113.2(9) . 3_575 ?
C82 C81 C81 118.9(9) . 3_575 ?
C83 C82 C81 126.5(10) . . ?
C82 C83 C79 115.5(12) . 3_575 ?
C86 C85 C90 126.4(10) . . ?
C86 C85 C84 119.2(10) . . ?
C90 C85 C84 114.4(11) . . ?
C87 C86 C85 122.4(13) . . ?
C86 C87 C88 115(2) . . ?
C87 C88 C89 120(3) . . ?
C90 C89 C88 123(2) . . ?
C89 C90 C85 109.5(15) . . ?
O1 Li1 O2 109.8(6) . . ?
O1 Li1 O4 115.2(5) . . ?
O2 Li1 O4 112.8(5) . . ?
O1 Li1 O3 105.8(4) . . ?
O2 Li1 O3 108.6(5) . . ?
O4 Li1 O3 104.3(6) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.081