# Copyright The Royal Society of Chemistry, 1999
# CCDC Number: 182/1233

data_global
_publ_contact_author_name     'Prof. Kimoon Kim'
_publ_contact_author_address
; Department of Chemistry
  Pohang University of Science and Technology
  San 31, Hyojadong
  Pohang 790-784
  South Korea
;
_publ_contact_author_email    kkim@postech.ac.kr
_publ_contact_author_fax          '82(562)2798129'
_publ_contact_author_phone        '82(562)2792113'

_publ_contact_letter
; Please consider this CIF submission for publication in
  Chemical Communications.  The manuscript was sent on March 6, 1999.
;
_publ_requested_journal    'Chemical Communications'


_publ_section_title
; Novel Alkynyl Zirconium Porphyrin Complexes:
  Synthesis and Characterization of (por)Zr(CCR)3Li(THF)
(por = octaethylporphyrinato (oep) and tetraphenylporphyrinato
(tpp); R = Ph, SiMe3)
;

loop_
_publ_author_name
_publ_author_address
 'Hee-Joon Kim'  
; Department of Chemistry
  Pohang University of Science and Technology
  San 31, Hyojadong
  Pohang 790-784
  South Korea
;
 'Sungkyung Jung'
; Department of Chemistry
  Pohang University of Science and Technology
  San 31, Hyojadong
  Pohang 790-784
  South Korea
;
 'You-Moon Jeon'
; Department of Chemistry
  Pohang University of Science and Technology
  San 31, Hyojadong
  Pohang 790-784
  South Korea
;
 'Dongmok Whang'
; Department of Chemistry
  Pohang University of Science and Technology
  San 31, Hyojadong
  Pohang 790-784
  South Korea
;
 'Kimoon Kim'
; Department of Chemistry
  Pohang University of Science and Technology
  San 31, Hyojadong
  Pohang 790-784
  South Korea
;


data_1a

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C64 H67 Li N4 O Zr'
_chemical_formula_weight          1006.38

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'
 '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    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                    19.265(6)
_cell_length_b                    19.952(3)
_cell_length_c                    28.991(12)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.88(2)
_cell_angle_gamma                 90.00
_cell_volume                      10769.2(59)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       10.4
_cell_measurement_theta_max       15.2

_exptl_crystal_description        ?
_exptl_crystal_colour             'red'
_exptl_crystal_size_max           0.6
_exptl_crystal_size_mid           0.5
_exptl_crystal_size_min           0.4
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.241
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4240
_exptl_absorpt_coefficient_mu     0.250
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       188(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoKa
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Enraf-Nonius CAD4'
_diffrn_measurement_method        'omega scans'
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   120
_diffrn_standards_decay_%         0
_diffrn_reflns_number             6844
_diffrn_reflns_av_R_equivalents   0.0152
_diffrn_reflns_av_sigmaI/netI     0.0441
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.54
_diffrn_reflns_theta_max          21.98
_reflns_number_total              6593
_reflns_number_observed           5422
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'CAD4 EXPRESS'
_computing_cell_refinement        'CAD4 EXPRESS'
_computing_data_reduction         'XCAD4 (Harms, 1993)'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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^)+(0.0605P)^2^+44.6824P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6593
_refine_ls_number_parameters      705
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0701
_refine_ls_R_factor_gt            0.0535
_refine_ls_wR_factor_ref          0.1331
_refine_ls_wR_factor_gt           0.1239
_refine_ls_goodness_of_fit_ref    1.039
_refine_ls_restrained_S_all       1.039
_refine_ls_shift/su_max           0.426
_refine_ls_shift/su_mean          0.015

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
Zr Zr -0.04579(2) 0.76116(2) 0.361485(15) 0.01843(16) Uani 1 1 d . . .
N1 N 0.03321(19) 0.78227(17) 0.31789(12) 0.0219(9) Uani 1 1 d . D .
N2 N -0.08347(19) 0.86278(17) 0.33088(13) 0.0248(9) Uani 1 1 d . D .
N3 N -0.16583(18) 0.74452(17) 0.33265(12) 0.0219(9) Uani 1 1 d . D .
N4 N -0.04756(19) 0.66378(17) 0.32183(13) 0.0226(9) Uani 1 1 d . D .
C1 C 0.0818(2) 0.7366(2) 0.30868(15) 0.0260(11) Uani 1 1 d . . .
C2 C 0.1413(3) 0.7713(3) 0.29739(16) 0.0330(12) Uani 1 1 d . D .
C3 C 0.1282(3) 0.8379(3) 0.29890(17) 0.0341(13) Uani 1 1 d . . .
C4 C 0.0613(3) 0.8445(2) 0.31212(16) 0.0287(12) Uani 1 1 d . D .
C5 C 0.0293(3) 0.9047(2) 0.31819(16) 0.0302(12) Uani 1 1 d . . .
H5 H 0.0559 0.9445 0.3154 0.036 Uiso 1 1 calc R D .
C6 C -0.0369(3) 0.9141(2) 0.32795(17) 0.0289(12) Uani 1 1 d . D .
C7 C -0.0681(3) 0.9783(2) 0.33423(18) 0.0363(13) Uani 1 1 d . . .
C8 C -0.1350(3) 0.9660(2) 0.33878(18) 0.0368(13) Uani 1 1 d . B .
C9 C -0.1447(3) 0.8939(2) 0.33622(17) 0.0320(12) Uani 1 1 d . . .
C10 C -0.2074(3) 0.8596(2) 0.33576(18) 0.0340(13) Uani 1 1 d . D .
H10 H -0.2475 0.8864 0.3385 0.041 Uiso 1 1 calc R . .
C11 C -0.2189(2) 0.7911(2) 0.33184(16) 0.0270(11) Uani 1 1 d . . .
C12 C -0.2870(2) 0.7587(3) 0.32615(17) 0.0304(12) Uani 1 1 d . D .
C13 C -0.2746(2) 0.6911(2) 0.32415(15) 0.0272(12) Uani 1 1 d . . .
C14 C -0.1994(2) 0.6830(2) 0.32748(15) 0.0248(11) Uani 1 1 d . D .
C15 C -0.1657(2) 0.6225(2) 0.32437(16) 0.0254(11) Uani 1 1 d . . .
H15 H -0.1942 0.5829 0.3240 0.031 Uiso 1 1 calc R D .
C16 C -0.0959(2) 0.6127(2) 0.32175(16) 0.0247(11) Uani 1 1 d . D .
C17 C -0.0635(3) 0.5488(2) 0.31664(17) 0.0293(12) Uani 1 1 d . . .
C18 C 0.0037(3) 0.5615(2) 0.31282(16) 0.0295(12) Uani 1 1 d . D .
C19 C 0.0132(3) 0.6329(2) 0.31522(16) 0.0270(11) Uani 1 1 d . . .
C20 C 0.0726(3) 0.6678(2) 0.30912(16) 0.0287(12) Uani 1 1 d . D .
H20 H 0.1118 0.6411 0.3047 0.034 Uiso 1 1 calc R . .
C21 C 0.2053(3) 0.7375(3) 0.28677(18) 0.0422(14) Uani 1 1 d . . .
H21A H 0.1903 0.6949 0.2712 0.051 Uiso 1 1 calc R D .
H21B H 0.2232 0.7652 0.2648 0.051 Uiso 1 1 calc R . .
C22 C 0.2652(3) 0.7252(4) 0.3309(2) 0.067(2) Uani 1 1 d . D .
H22A H 0.3046 0.7037 0.3222 0.101 Uiso 1 1 calc R . .
H22B H 0.2482 0.6970 0.3525 0.101 Uiso 1 1 calc R . .
H22C H 0.2811 0.7673 0.3462 0.101 Uiso 1 1 calc R . .
C23 C 0.1711(3) 0.8957(3) 0.2886(2) 0.0507(16) Uani 1 1 d . D .
H23A H 0.1391 0.9272 0.2680 0.061 Uiso 1 1 calc R . .
H23B H 0.2049 0.8795 0.2714 0.061 Uiso 1 1 calc R . .
C24 C 0.2123(3) 0.9321(3) 0.3332(2) 0.069(2) Uani 1 1 d . . .
H24A H 0.2388 0.9685 0.3244 0.103 Uiso 1 1 calc R D .
H24B H 0.2449 0.9015 0.3534 0.103 Uiso 1 1 calc R . .
H24C H 0.1791 0.9492 0.3500 0.103 Uiso 1 1 calc R . .
C25 C -0.0290(3) 1.0446(2) 0.33717(18) 0.0472(16) Uani 1 1 d . A .
C26 C 0.0338(6) 1.0453(5) 0.3838(4) 0.050(4) Uani 0.511(10) 1 d P . .
H26A H 0.0305 1.0064 0.4026 0.075 Uiso 0.511(10) 1 calc PR D .
H26B H 0.0305 1.0850 0.4019 0.075 Uiso 0.511(10) 1 calc PR . .
H26C H 0.0790 1.0450 0.3756 0.075 Uiso 0.511(10) 1 calc PR . .
C26' C -0.0601(6) 1.0806(5) 0.2931(4) 0.047(4) Uani 0.489(10) 1 d P A 1
H26D H -0.1017 1.0570 0.2751 0.071 Uiso 0.489(10) 1 calc PR A 1
H26E H -0.0254 1.0838 0.2746 0.071 Uiso 0.489(10) 1 calc PR A 1
H26F H -0.0737 1.1248 0.3005 0.071 Uiso 0.489(10) 1 calc PR A 1
C27 C -0.1898(3) 1.0163(3) 0.3461(2) 0.0447(15) Uani 1 1 d . . .
C28 C -0.1788(6) 1.0271(5) 0.3951(4) 0.045(4) Uani 0.492(9) 1 d P B .
H28A H -0.2135 1.0588 0.4004 0.067 Uiso 0.492(9) 1 calc PR . .
H28B H -0.1313 1.0445 0.4080 0.067 Uiso 0.492(9) 1 calc PR . .
H28C H -0.1840 0.9856 0.4105 0.067 Uiso 0.492(9) 1 calc PR . .
C28' C -0.2495(6) 1.0270(5) 0.3029(4) 0.049(4) Uani 0.508(9) 1 d P B 2
H28D H -0.2826 1.0591 0.3098 0.073 Uiso 0.508(9) 1 calc PR B 2
H28E H -0.2740 0.9854 0.2934 0.073 Uiso 0.508(9) 1 calc PR B 2
H28F H -0.2306 1.0436 0.2775 0.073 Uiso 0.508(9) 1 calc PR B 2
C29 C -0.3580(3) 0.7933(3) 0.3200(2) 0.0524(16) Uani 1 1 d . . .
H29A H -0.3521 0.8311 0.3417 0.063 Uiso 1 1 calc R D .
H29B H -0.3919 0.7624 0.3282 0.063 Uiso 1 1 calc R . .
C30 C -0.3884(3) 0.8179(4) 0.2694(3) 0.079(2) Uani 1 1 d . D .
H30A H -0.4338 0.8394 0.2670 0.119 Uiso 1 1 calc R . .
H30B H -0.3950 0.7806 0.2478 0.119 Uiso 1 1 calc R . .
H30C H -0.3557 0.8494 0.2614 0.119 Uiso 1 1 calc R . .
C31 C -0.3282(3) 0.6358(3) 0.3192(2) 0.0422(14) Uani 1 1 d . C .
C32 C -0.3293(7) 0.6170(6) 0.3695(5) 0.203(7) Uani 1 1 d . . .
H32A H -0.3082 0.6524 0.3910 0.305 Uiso 1 1 calc R D .
H32B H -0.3025 0.5765 0.3786 0.305 Uiso 1 1 calc R . .
H32C H -0.3781 0.6102 0.3709 0.305 Uiso 1 1 calc R . .
C32' C -0.3535(8) 0.6107(7) 0.2659(6) 0.245(8) Uani 1 1 d . C 3
H32D H -0.3400 0.6429 0.2452 0.368 Uiso 1 1 calc R C 3
H32E H -0.4048 0.6055 0.2571 0.368 Uiso 1 1 calc R C 3
H32F H -0.3313 0.5684 0.2629 0.368 Uiso 1 1 calc R C 3
C33 C -0.0989(3) 0.4824(2) 0.31804(19) 0.0400(14) Uani 1 1 d . D .
H33A H -0.0740 0.4485 0.3044 0.048 Uiso 1 1 calc R . .
H33B H -0.1481 0.4846 0.2987 0.048 Uiso 1 1 calc R . .
C34 C -0.0987(3) 0.4622(3) 0.3692(2) 0.0551(17) Uani 1 1 d . . .
H34A H -0.1218 0.4195 0.3687 0.083 Uiso 1 1 calc R D .
H34B H -0.1239 0.4953 0.3826 0.083 Uiso 1 1 calc R . .
H34C H -0.0500 0.4591 0.3882 0.083 Uiso 1 1 calc R . .
C35 C 0.0605(3) 0.5119(2) 0.30870(18) 0.0404(14) Uani 1 1 d . . .
H35A H 0.0375 0.4718 0.2929 0.048 Uiso 1 1 calc R D .
H35B H 0.0894 0.5309 0.2891 0.048 Uiso 1 1 calc R . .
C36 C 0.1090(3) 0.4928(3) 0.3567(2) 0.0605(18) Uani 1 1 d . D .
H36A H 0.1445 0.4614 0.3523 0.091 Uiso 1 1 calc R . .
H36B H 0.0809 0.4727 0.3760 0.091 Uiso 1 1 calc R . .
H36C H 0.1324 0.5322 0.3724 0.091 Uiso 1 1 calc R . .
Li Li 0.0090(4) 0.7521(4) 0.4705(3) 0.0332(19) Uani 1 1 d . D .
O O 0.03610(19) 0.74865(15) 0.53850(11) 0.0377(9) Uani 1 1 d . . .
C37 C 0.0423(4) 0.8036(3) 0.5709(2) 0.0580(18) Uani 1 1 d . D .
H37A H 0.0143 0.8415 0.5555 0.070 Uiso 1 1 calc R . .
H37B H 0.0921 0.8174 0.5824 0.070 Uiso 1 1 calc R . .
C38 C 0.0144(4) 0.7788(3) 0.6112(2) 0.0564(17) Uani 1 1 d . . .
H38A H -0.0351 0.7927 0.6073 0.068 Uiso 1 1 calc R D .
H38B H 0.0432 0.7959 0.6415 0.068 Uiso 1 1 calc R . .
C39 C 0.0197(4) 0.7041(3) 0.6093(2) 0.0657(19) Uani 1 1 d . D .
H39A H 0.0530 0.6871 0.6378 0.079 Uiso 1 1 calc R . .
H39B H -0.0269 0.6836 0.6064 0.079 Uiso 1 1 calc R . .
C40 C 0.0457(4) 0.6895(3) 0.56684(19) 0.0597(19) Uani 1 1 d . D .
H40A H 0.0961 0.6771 0.5762 0.072 Uiso 1 1 calc R . .
H40B H 0.0187 0.6527 0.5489 0.072 Uiso 1 1 calc R . .
C41 C -0.0880(5) 0.7094(5) 0.4212(3) 0.028(2) Uani 0.50 1 d P D 4
C42 C -0.1144(5) 0.6900(5) 0.4524(3) 0.028(2) Uani 0.50 1 d P D 4
C43 C -0.1503(5) 0.6704(5) 0.4881(3) 0.029(2) Uiso 0.50 1 d P D 4
C44 C -0.1746(5) 0.6051(5) 0.4909(3) 0.034(2) Uiso 0.50 1 d P D 4
H44A H 0.8356 0.5717 0.4679 0.041 Uiso 0.50 1 d P E 4
C45 C -0.2094(6) 0.5873(5) 0.5244(4) 0.044(3) Uiso 0.50 1 d P D 4
H45A H 0.7742 0.5406 0.5253 0.053 Uiso 0.50 1 d P F 4
C46 C -0.2217(6) 0.6347(5) 0.5567(4) 0.040(3) Uiso 0.50 1 d P D 4
H46A H 0.7538 0.6206 0.5813 0.048 Uiso 0.50 1 d P G 4
C47 C -0.1992(6) 0.6986(5) 0.5547(4) 0.041(3) Uiso 0.50 1 d P D 4
H47A H 0.7912 0.7318 0.5772 0.049 Uiso 0.50 1 d P H 4
C48 C -0.1635(5) 0.7174(5) 0.5205(4) 0.036(2) Uiso 0.50 1 d P D 4
H48A H 0.8546 0.7641 0.5190 0.043 Uiso 0.50 1 d P I 4
C49 C -0.0221(5) 0.8408(4) 0.4223(3) 0.028(2) Uani 0.50 1 d P D 4
C50 C -0.0236(5) 0.8817(5) 0.4537(3) 0.028(2) Uani 0.50 1 d P . 4
C51 C -0.0340(5) 0.9298(4) 0.4879(3) 0.025(2) Uiso 0.50 1 d P . 4
C52 C -0.0966(5) 0.9272(5) 0.5046(3) 0.032(2) Uiso 0.50 1 d P J 4
H52A H 0.8685 0.8907 0.4944 0.039 Uiso 0.50 1 d P K 4
C53 C -0.1081(6) 0.9748(5) 0.5360(4) 0.040(3) Uiso 0.50 1 d P J 4
H53A H 0.8475 0.9729 0.5466 0.048 Uiso 0.50 1 d P L 4
C54 C -0.0599(6) 1.0254(5) 0.5514(4) 0.039(3) Uiso 0.50 1 d P . 4
H54A H 0.9296 1.0599 0.5729 0.047 Uiso 0.50 1 d P M 4
C55 C 0.0024(6) 1.0280(5) 0.5364(4) 0.037(3) Uiso 0.50 1 d P . 4
H55A H 0.0372 1.0633 0.5493 0.045 Uiso 0.50 1 d P N 4
C56 C 0.0160(5) 0.9813(4) 0.5046(4) 0.032(3) Uiso 0.50 1 d P . 4
H56A H 0.0609 0.9831 0.4942 0.039 Uiso 0.50 1 d P O 4
C57 C 0.0572(5) 0.7190(5) 0.4123(3) 0.025(2) Uani 0.50 1 d P D 4
C58 C 0.1111(5) 0.6979(4) 0.4402(3) 0.025(2) Uani 0.50 1 d P D 4
C59 C 0.1783(5) 0.6711(5) 0.4685(3) 0.025(2) Uiso 0.50 1 d P D 4
C60 C 0.2212(6) 0.6331(6) 0.4486(4) 0.037(3) Uiso 0.50 1 d P D 4
H60A H 0.2032 0.6216 0.4154 0.044 Uiso 0.50 1 d P P 4
C61 C 0.2879(6) 0.6093(6) 0.4747(4) 0.050(3) Uiso 0.50 1 d P D 4
H61A H 0.3164 0.5807 0.4593 0.060 Uiso 0.50 1 d P Q 4
C62 C 0.3112(7) 0.6269(7) 0.5221(4) 0.051(3) Uiso 0.50 1 d P D 4
H62A H 0.3585 0.6121 0.5400 0.061 Uiso 0.50 1 d P R 4
C63 C 0.2699(6) 0.6657(6) 0.5436(4) 0.040(3) Uiso 0.50 1 d P D 4
H63A H 0.2855 0.6742 0.5779 0.049 Uiso 0.50 1 d P S 4
C64 C 0.2040(5) 0.6889(5) 0.5173(4) 0.035(2) Uiso 0.50 1 d P D 4
H64A H 0.1756 0.7187 0.5312 0.042 Uiso 0.50 1 d P T 4
C65 C -0.0874(5) 0.7990(5) 0.4255(3) 0.026(2) Uani 0.50 1 d P D 5
C66 C -0.1146(5) 0.8157(5) 0.4570(3) 0.026(2) Uani 0.50 1 d P D 5
C67 C -0.1521(5) 0.8374(5) 0.4915(3) 0.027(2) Uiso 0.50 1 d P D 5
C68 C -0.1688(6) 0.7903(6) 0.5229(4) 0.047(3) Uiso 0.50 1 d P D 5
H68A H 0.8508 0.7436 0.5219 0.057 Uiso 0.50 1 d P U 5
C69 C -0.2088(7) 0.8114(7) 0.5554(5) 0.065(4) Uiso 0.50 1 d P D 5
H69A H 0.7774 0.7783 0.5781 0.078 Uiso 0.50 1 d P V 5
C70 C -0.2280(7) 0.8755(7) 0.5555(5) 0.062(4) Uiso 0.50 1 d P D 5
H70A H 0.7449 0.8894 0.5787 0.074 Uiso 0.50 1 d P W 5
C71 C -0.2119(7) 0.9223(6) 0.5267(5) 0.058(3) Uiso 0.50 1 d P D 5
H71A H 0.7714 0.9690 0.5264 0.070 Uiso 0.50 1 d P X 5
C72 C -0.1741(6) 0.9032(5) 0.4934(4) 0.043(3) Uiso 0.50 1 d P D 5
H72A H 0.8421 0.9347 0.4729 0.052 Uiso 0.50 1 d P Y 5
C73 C 0.0593(5) 0.7956(4) 0.4168(3) 0.026(2) Uani 0.50 1 d P D 5
C74 C 0.1149(5) 0.8114(4) 0.4458(3) 0.026(2) Uani 0.50 1 d P D 5
C75 C 0.1831(5) 0.8330(5) 0.4738(3) 0.029(2) Uiso 0.50 1 d P D 5
C76 C 0.2252(6) 0.8727(6) 0.4556(4) 0.037(3) Uiso 0.50 1 d P D 5
H76A H 0.2080 0.8887 0.4223 0.045 Uiso 0.50 1 d P Z 5
C77 C 0.2955(6) 0.8908(6) 0.4823(4) 0.047(3) Uiso 0.50 1 d P D 5
H77A H 0.3270 0.9194 0.4687 0.056 Uiso 0.50 1 d P A 5
C78 C 0.3190(6) 0.8698(6) 0.5281(4) 0.043(3) Uiso 0.50 1 d P D 5
H78A H 0.3666 0.8843 0.5481 0.052 Uiso 0.50 1 d P B 5
C79 C 0.2772(6) 0.8286(6) 0.5480(4) 0.037(3) Uiso 0.50 1 d P D 5
H79A H 0.2969 0.8130 0.5797 0.045 Uiso 0.50 1 d P C 5
C80 C 0.2098(6) 0.8112(5) 0.5219(4) 0.038(3) Uiso 0.50 1 d P D 5
H80A H 0.1801 0.7833 0.5367 0.045 Uiso 0.50 1 d P D 5
C81 C -0.0286(5) 0.6715(5) 0.4166(3) 0.030(2) Uani 0.50 1 d P D 5
C82 C -0.0275(5) 0.6249(5) 0.4442(3) 0.028(2) Uani 0.50 1 d P D 5
C83 C -0.0337(5) 0.5704(5) 0.4755(3) 0.026(2) Uiso 0.50 1 d P . 5
C84 C -0.0927(6) 0.5679(5) 0.4940(4) 0.041(3) Uiso 0.50 1 d P . 5
H84A H 0.8730 0.6046 0.4877 0.049 Uiso 0.50 1 d P E 5
C85 C -0.1037(7) 0.5152(6) 0.5222(4) 0.054(3) Uiso 0.50 1 d P . 5
H85A H 0.8529 0.5121 0.5332 0.065 Uiso 0.50 1 d P F 5
C86 C -0.0542(7) 0.4650(6) 0.5327(4) 0.050(3) Uiso 0.50 1 d P . 5
H86A H 0.9384 0.4300 0.5535 0.060 Uiso 0.50 1 d P G 5
C87 C 0.0056(8) 0.4658(8) 0.5158(5) 0.036(4) Uiso 0.50 1 d P . 5
H87A H 0.0418 0.4280 0.5242 0.044 Uiso 0.50 1 d P H 5
C88 C 0.0153(7) 0.5190(6) 0.4870(4) 0.029(4) Uiso 0.50 1 d P . 5
H88A H 0.0554 0.5203 0.4730 0.035 Uiso 0.50 1 d P I 5

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
Zr 0.0192(3) 0.0179(3) 0.0194(2) -0.00026(19) 0.00713(18) -0.0006(2)
N1 0.024(2) 0.022(2) 0.022(2) -0.0029(16) 0.0108(18) -0.0052(17)
N2 0.021(2) 0.014(2) 0.037(2) 0.0003(17) 0.0036(19) 0.0037(17)
N3 0.021(2) 0.021(2) 0.025(2) -0.0015(16) 0.0100(17) 0.0021(18)
N4 0.019(2) 0.021(2) 0.027(2) -0.0037(17) 0.0049(17) 0.0028(18)
C1 0.026(3) 0.037(3) 0.017(2) -0.004(2) 0.009(2) -0.001(2)
C2 0.027(3) 0.054(4) 0.021(3) -0.004(2) 0.012(2) -0.007(3)
C3 0.030(3) 0.051(4) 0.027(3) -0.005(2) 0.016(2) -0.013(3)
C4 0.030(3) 0.036(3) 0.019(3) -0.002(2) 0.006(2) -0.006(2)
C5 0.035(3) 0.031(3) 0.023(3) 0.003(2) 0.005(2) -0.012(2)
C6 0.037(3) 0.016(3) 0.029(3) 0.006(2) 0.001(2) 0.000(2)
C7 0.040(4) 0.022(3) 0.038(3) 0.003(2) -0.008(3) 0.001(2)
C8 0.039(3) 0.023(3) 0.039(3) -0.009(2) -0.008(3) 0.009(2)
C9 0.031(3) 0.022(3) 0.037(3) -0.008(2) -0.001(2) 0.004(2)
C10 0.024(3) 0.031(3) 0.046(3) -0.015(2) 0.006(2) 0.008(2)
C11 0.025(3) 0.033(3) 0.025(3) -0.008(2) 0.008(2) 0.002(2)
C12 0.019(3) 0.044(3) 0.030(3) -0.009(2) 0.009(2) -0.003(2)
C13 0.020(3) 0.043(3) 0.019(3) -0.002(2) 0.007(2) -0.009(2)
C14 0.026(3) 0.028(3) 0.021(3) 0.001(2) 0.007(2) -0.002(2)
C15 0.026(3) 0.024(3) 0.026(3) 0.002(2) 0.005(2) -0.009(2)
C16 0.029(3) 0.022(3) 0.021(3) -0.002(2) 0.003(2) -0.003(2)
C17 0.037(3) 0.016(3) 0.031(3) -0.005(2) 0.002(2) 0.002(2)
C18 0.041(3) 0.024(3) 0.020(3) -0.004(2) 0.002(2) 0.011(2)
C19 0.031(3) 0.023(3) 0.024(3) -0.006(2) 0.004(2) 0.003(2)
C20 0.028(3) 0.034(3) 0.025(3) -0.007(2) 0.009(2) 0.008(2)
C21 0.029(3) 0.067(4) 0.036(3) -0.012(3) 0.019(2) -0.005(3)
C22 0.039(4) 0.111(6) 0.054(4) -0.011(4) 0.017(3) 0.023(4)
C23 0.050(4) 0.056(4) 0.058(4) -0.015(3) 0.035(3) -0.025(3)
C24 0.056(4) 0.075(5) 0.084(5) -0.020(4) 0.035(4) -0.039(4)
C25 0.081(4) 0.022(3) 0.029(3) 0.004(2) -0.004(3) -0.019(3)
C26 0.054(8) 0.029(6) 0.074(9) -0.005(6) 0.028(7) -0.003(5)
C26' 0.046(8) 0.031(7) 0.063(8) 0.000(6) 0.013(6) -0.023(5)
C27 0.057(4) 0.031(3) 0.043(4) -0.004(3) 0.008(3) 0.024(3)
C28 0.049(8) 0.042(7) 0.051(8) 0.001(6) 0.029(6) 0.022(6)
C28' 0.037(7) 0.045(7) 0.069(9) 0.002(6) 0.022(6) 0.010(5)
C29 0.024(3) 0.055(4) 0.081(5) -0.027(3) 0.018(3) -0.001(3)
C30 0.033(4) 0.078(5) 0.113(6) 0.013(4) -0.008(4) 0.022(3)
C31 0.036(3) 0.060(4) 0.028(3) 0.009(3) 0.003(3) -0.023(3)
C32 0.188(14) 0.173(12) 0.258(18) -0.034(12) 0.075(13) -0.097(11)
C32' 0.221(17) 0.187(15) 0.33(2) 0.017(15) 0.069(17) -0.087(13)
C33 0.046(3) 0.017(3) 0.052(4) -0.004(2) 0.005(3) 0.000(2)
C34 0.055(4) 0.032(3) 0.067(4) 0.016(3) -0.004(3) -0.008(3)
C35 0.057(4) 0.029(3) 0.039(3) -0.001(2) 0.020(3) 0.015(3)
C36 0.057(4) 0.073(4) 0.054(4) 0.018(3) 0.020(3) 0.038(4)
Li 0.037(5) 0.037(5) 0.025(4) 0.000(4) 0.005(4) 0.002(4)
O 0.057(2) 0.030(2) 0.0257(18) 0.0009(16) 0.0089(17) 0.0049(17)
C37 0.095(5) 0.037(3) 0.040(4) -0.006(3) 0.013(3) -0.007(3)
C38 0.080(5) 0.050(4) 0.043(4) -0.005(3) 0.022(3) 0.011(3)
C39 0.108(6) 0.048(4) 0.054(4) 0.007(3) 0.044(4) 0.009(4)
C40 0.110(6) 0.034(3) 0.038(4) 0.008(3) 0.025(4) 0.015(3)
C41 0.022(6) 0.029(6) 0.033(6) 0.001(5) 0.009(5) -0.004(4)
C42 0.018(5) 0.035(6) 0.027(6) 0.003(5) -0.001(5) -0.005(4)
C49 0.040(6) 0.018(5) 0.025(6) 0.002(5) 0.007(5) 0.009(4)
C50 0.031(6) 0.031(6) 0.017(5) 0.006(5) -0.001(4) 0.006(5)
C57 0.026(6) 0.030(6) 0.022(5) -0.005(4) 0.011(5) 0.000(5)
C58 0.020(6) 0.028(6) 0.028(5) 0.002(4) 0.010(5) -0.003(4)
C65 0.019(5) 0.027(6) 0.026(6) 0.000(4) -0.002(5) 0.002(4)
C66 0.025(6) 0.029(6) 0.023(5) 0.001(4) 0.007(5) 0.001(4)
C73 0.030(6) 0.021(5) 0.030(6) -0.003(4) 0.010(5) 0.001(4)
C74 0.035(6) 0.023(5) 0.020(5) -0.002(4) 0.006(5) 0.006(5)
C81 0.031(6) 0.033(6) 0.026(6) -0.002(5) 0.006(5) 0.002(5)
C82 0.032(6) 0.022(6) 0.027(6) 0.000(5) 0.003(5) -0.002(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
Zr N4 2.253(3) . ?
Zr N1 2.254(4) . ?
Zr N2 2.257(3) . ?
Zr N3 2.272(4) . ?
Zr C57 2.305(10) . ?
Zr C49 2.329(9) . ?
Zr C65 2.329(10) . ?
Zr C41 2.334(10) . ?
Zr C73 2.340(10) . ?
Zr C81 2.365(10) . ?
Zr Li 3.071(8) . ?
N1 C1 1.381(6) . ?
N1 C4 1.382(6) . ?
N2 C9 1.376(6) . ?
N2 C6 1.378(6) . ?
N3 C14 1.377(6) . ?
N3 C11 1.377(6) . ?
N4 C19 1.380(6) . ?
N4 C16 1.381(6) . ?
C1 C20 1.385(6) . ?
C1 C2 1.445(6) . ?
C2 C3 1.356(7) . ?
C2 C21 1.506(7) . ?
C3 C4 1.441(7) . ?
C3 C23 1.494(7) . ?
C4 C5 1.380(7) . ?
C5 C6 1.390(7) . ?
C6 C7 1.445(7) . ?
C7 C8 1.350(7) . ?
C7 C25 1.513(7) . ?
C8 C9 1.451(7) . ?
C8 C27 1.510(7) . ?
C9 C10 1.386(7) . ?
C10 C11 1.384(7) . ?
C11 C12 1.433(6) . ?
C12 C13 1.372(7) . ?
C12 C29 1.502(7) . ?
C13 C14 1.437(6) . ?
C13 C31 1.492(7) . ?
C14 C15 1.385(6) . ?
C15 C16 1.380(6) . ?
C16 C17 1.443(6) . ?
C17 C18 1.350(7) . ?
C17 C33 1.496(7) . ?
C18 C19 1.436(7) . ?
C18 C35 1.503(7) . ?
C19 C20 1.388(7) . ?
C21 C22 1.507(8) . ?
C23 C24 1.517(8) . ?
C25 C26' 1.454(12) . ?
C25 C26 1.567(12) . ?
C27 C28 1.399(11) . ?
C27 C28' 1.482(12) . ?
C29 C30 1.513(9) . ?
C31 C32 1.514(14) . ?
C31 C32' 1.577(17) . ?
C33 C34 1.535(7) . ?
C35 C36 1.512(7) . ?
Li O 1.905(8) . ?
Li C65 2.186(12) . ?
Li C41 2.212(12) . ?
Li C73 2.213(12) . ?
Li C81 2.230(12) . ?
Li C57 2.227(12) . ?
Li C49 2.240(12) . ?
Li C58 2.590(12) . ?
Li C42 2.611(12) . ?
Li C74 2.613(13) . ?
Li C66 2.636(12) . ?
Li C50 2.676(12) . ?
O C40 1.422(6) . ?
O C37 1.429(6) . ?
C37 C38 1.490(8) . ?
C38 C39 1.497(8) . ?
C39 C40 1.472(8) . ?
C41 C42 1.210(12) . ?
C42 C43 1.439(14) . ?
C43 C44 1.394(13) . ?
C43 C48 1.395(13) . ?
C44 C45 1.363(14) . ?
C45 C46 1.392(14) . ?
C46 C47 1.352(14) . ?
C47 C48 1.396(14) . ?
C49 C50 1.230(12) . ?
C50 C51 1.430(13) . ?
C50 C55 1.853(14) 5_576 ?
C51 C55 1.341(13) 5_576 ?
C51 C52 1.409(13) . ?
C51 C56 1.408(14) . ?
C51 C56 1.811(13) 5_576 ?
C52 C53 1.373(14) . ?
C53 C54 1.366(14) . ?
C54 C55 1.378(14) . ?
C54 C56 2.016(14) 5_576 ?
C55 C56 1.163(13) 5_576 ?
C55 C51 1.341(13) 5_576 ?
C55 C56 1.383(14) . ?
C55 C50 1.853(14) 5_576 ?
C56 C56 0.962(16) 5_576 ?
C56 C55 1.163(13) 5_576 ?
C56 C51 1.811(13) 5_576 ?
C56 C54 2.016(14) 5_576 ?
C57 C58 1.215(12) . ?
C58 C59 1.446(14) . ?
C59 C60 1.354(15) . ?
C59 C64 1.419(13) . ?
C60 C61 1.396(15) . ?
C61 C62 1.377(16) . ?
C62 C63 1.370(17) . ?
C63 C64 1.383(15) . ?
C65 C66 1.209(12) . ?
C66 C67 1.443(13) . ?
C67 C72 1.386(14) . ?
C67 C68 1.401(14) . ?
C68 C69 1.426(16) . ?
C69 C70 1.332(17) . ?
C70 C71 1.341(17) . ?
C71 C72 1.402(16) . ?
C73 C74 1.222(13) . ?
C74 C75 1.422(14) . ?
C75 C76 1.336(16) . ?
C75 C80 1.426(14) . ?
C76 C77 1.423(15) . ?
C77 C78 1.355(15) . ?
C78 C79 1.378(16) . ?
C79 C80 1.369(14) . ?
C81 C82 1.224(13) . ?
C82 C83 1.441(14) . ?
C83 C87 0.901(14) 5_566 ?
C83 C84 1.375(14) . ?
C83 C88 1.377(17) . ?
C83 C86 1.907(15) 5_566 ?
C84 C85 1.382(15) . ?
C84 C87 1.897(19) 5_566 ?
C85 C86 1.363(16) . ?
C85 C88 1.916(18) 5_566 ?
C86 C88 1.100(15) 5_566 ?
C86 C87 1.363(18) . ?
C86 C83 1.907(15) 5_566 ?
C87 C88 0.493(18) 5_566 ?
C87 C83 0.901(14) 5_566 ?
C87 C88 1.392(13) . ?
C87 C87 1.63(3) 5_566 ?
C87 C84 1.897(19) 5_566 ?
C88 C87 0.493(18) 5_566 ?
C88 C86 1.100(15) 5_566 ?
C88 C88 1.31(2) 5_566 ?
C88 C85 1.916(18) 5_566 ?

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
N4 Zr N1 78.40(13) . . ?
N4 Zr N2 127.79(13) . . ?
N1 Zr N2 78.87(13) . . ?
N4 Zr N3 78.80(12) . . ?
N1 Zr N3 126.22(13) . . ?
N2 Zr N3 78.02(13) . . ?
N4 Zr C57 84.8(2) . . ?
N1 Zr C57 80.3(2) . . ?
N2 Zr C57 135.8(2) . . ?
N3 Zr C57 144.0(2) . . ?
N4 Zr C49 161.5(2) . . ?
N1 Zr C49 105.5(3) . . ?
N2 Zr C49 70.4(2) . . ?
N3 Zr C49 111.2(3) . . ?
C57 Zr C49 78.3(3) . . ?
N4 Zr C65 136.3(2) . . ?
N1 Zr C65 143.8(2) . . ?
N2 Zr C65 83.1(2) . . ?
N3 Zr C65 79.3(2) . . ?
C57 Zr C65 91.4(3) . . ?
C49 Zr C65 38.4(3) . . ?
N4 Zr C41 92.0(2) . . ?
N1 Zr C41 155.9(2) . . ?
N2 Zr C41 123.4(3) . . ?
N3 Zr C41 72.1(2) . . ?
C57 Zr C41 76.8(3) . . ?
C49 Zr C41 77.2(3) . . ?
C65 Zr C41 45.2(3) . . ?
N4 Zr C73 120.0(2) . . ?
N1 Zr C73 74.9(2) . . ?
N2 Zr C73 98.1(2) . . ?
N3 Zr C73 156.2(2) . . ?
C57 Zr C73 38.5(3) . . ?
C49 Zr C73 46.7(3) . . ?
C65 Zr C73 76.9(3) . . ?
C41 Zr C73 91.5(3) . . ?
N4 Zr C81 71.0(2) . . ?
N1 Zr C81 121.5(3) . . ?
N2 Zr C81 157.0(2) . . ?
N3 Zr C81 95.2(3) . . ?
C57 Zr C81 49.0(3) . . ?
C49 Zr C81 92.2(3) . . ?
C65 Zr C81 73.9(3) . . ?
C41 Zr C81 34.8(3) . . ?
C73 Zr C81 79.2(3) . . ?
N4 Zr Li 115.52(17) . . ?
N1 Zr Li 119.06(18) . . ?
N2 Zr Li 116.64(18) . . ?
N3 Zr Li 114.72(18) . . ?
C57 Zr Li 46.3(3) . . ?
C49 Zr Li 46.6(3) . . ?
C65 Zr Li 45.2(3) . . ?
C41 Zr Li 45.8(3) . . ?
C73 Zr Li 45.9(3) . . ?
C81 Zr Li 46.2(3) . . ?
C1 N1 C4 105.3(4) . . ?
C1 N1 Zr 125.1(3) . . ?
C4 N1 Zr 125.3(3) . . ?
C9 N2 C6 105.2(4) . . ?
C9 N2 Zr 124.0(3) . . ?
C6 N2 Zr 122.9(3) . . ?
C14 N3 C11 105.9(4) . . ?
C14 N3 Zr 125.1(3) . . ?
C11 N3 Zr 126.0(3) . . ?
C19 N4 C16 105.4(4) . . ?
C19 N4 Zr 123.6(3) . . ?
C16 N4 Zr 124.0(3) . . ?
N1 C1 C20 123.8(4) . . ?
N1 C1 C2 110.1(4) . . ?
C20 C1 C2 126.0(4) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 C21 127.9(5) . . ?
C1 C2 C21 124.7(5) . . ?
C2 C3 C4 106.5(4) . . ?
C2 C3 C23 129.3(5) . . ?
C4 C3 C23 124.2(5) . . ?
C5 C4 N1 124.4(4) . . ?
C5 C4 C3 124.9(5) . . ?
N1 C4 C3 110.8(4) . . ?
C4 C5 C6 127.4(4) . . ?
N2 C6 C5 123.9(4) . . ?
N2 C6 C7 110.7(4) . . ?
C5 C6 C7 125.4(4) . . ?
C8 C7 C6 106.8(4) . . ?
C8 C7 C25 128.7(5) . . ?
C6 C7 C25 124.4(5) . . ?
C7 C8 C9 106.8(4) . . ?
C7 C8 C27 127.8(5) . . ?
C9 C8 C27 125.4(5) . . ?
N2 C9 C10 123.1(4) . . ?
N2 C9 C8 110.5(4) . . ?
C10 C9 C8 126.2(5) . . ?
C9 C10 C11 127.5(4) . . ?
N3 C11 C10 124.2(4) . . ?
N3 C11 C12 110.5(4) . . ?
C10 C11 C12 125.3(4) . . ?
C13 C12 C11 106.6(4) . . ?
C13 C12 C29 127.5(4) . . ?
C11 C12 C29 125.8(5) . . ?
C12 C13 C14 106.9(4) . . ?
C12 C13 C31 127.5(5) . . ?
C14 C13 C31 125.7(5) . . ?
N3 C14 C15 124.8(4) . . ?
N3 C14 C13 110.2(4) . . ?
C15 C14 C13 125.1(4) . . ?
C16 C15 C14 127.3(4) . . ?
N4 C16 C15 124.2(4) . . ?
N4 C16 C17 110.0(4) . . ?
C15 C16 C17 125.7(4) . . ?
C18 C17 C16 107.0(4) . . ?
C18 C17 C33 128.4(4) . . ?
C16 C17 C33 124.5(5) . . ?
C17 C18 C19 107.2(4) . . ?
C17 C18 C35 128.0(5) . . ?
C19 C18 C35 124.7(5) . . ?
N4 C19 C20 123.4(4) . . ?
N4 C19 C18 110.3(4) . . ?
C20 C19 C18 126.2(4) . . ?
C19 C20 C1 127.6(4) . . ?
C22 C21 C2 112.8(4) . . ?
C3 C23 C24 113.2(5) . . ?
C26' C25 C7 107.2(6) . . ?
C26' C25 C26 143.7(7) . . ?
C7 C25 C26 108.7(5) . . ?
C28 C27 C28' 135.9(7) . . ?
C28 C27 C8 108.4(6) . . ?
C28' C27 C8 113.4(6) . . ?
C12 C29 C30 112.2(5) . . ?
C13 C31 C32 105.7(6) . . ?
C13 C31 C32' 111.3(6) . . ?
C32 C31 C32' 142.1(8) . . ?
C17 C33 C34 111.7(4) . . ?
C36 C35 C18 112.5(4) . . ?
O Li C65 126.7(5) . . ?
O Li C41 128.1(5) . . ?
C65 Li C41 48.1(4) . . ?
O Li C73 133.5(5) . . ?
C65 Li C73 82.6(4) . . ?
C41 Li C73 98.4(5) . . ?
O Li C81 130.7(5) . . ?
C65 Li C81 79.5(4) . . ?
C41 Li C81 36.9(4) . . ?
C73 Li C81 84.9(4) . . ?
O Li C57 135.7(5) . . ?
C65 Li C57 97.5(5) . . ?
C41 Li C57 80.9(4) . . ?
C73 Li C57 40.4(4) . . ?
C81 Li C57 51.5(4) . . ?
O Li C49 129.3(5) . . ?
C65 Li C49 40.5(4) . . ?
C41 Li C49 81.6(4) . . ?
C73 Li C49 49.1(4) . . ?
C81 Li C49 98.3(5) . . ?
C57 Li C49 81.8(4) . . ?
O Li C58 107.8(4) . . ?
C65 Li C58 125.4(5) . . ?
C41 Li C58 102.0(4) . . ?
C73 Li C58 54.2(4) . . ?
C81 Li C58 66.3(4) . . ?
C57 Li C58 27.9(3) . . ?
C49 Li C58 102.8(4) . . ?
O Li C42 100.7(4) . . ?
C65 Li C42 59.6(4) . . ?
C41 Li C42 27.5(3) . . ?
C73 Li C42 125.8(5) . . ?
C81 Li C42 53.2(4) . . ?
C57 Li C42 104.0(4) . . ?
C49 Li C42 99.6(4) . . ?
C58 Li C42 117.7(4) . . ?
O Li C74 105.9(4) . . ?
C65 Li C74 104.2(4) . . ?
C41 Li C74 125.9(5) . . ?
C73 Li C74 27.8(3) . . ?
C81 Li C74 105.7(4) . . ?
C57 Li C74 54.5(4) . . ?
C49 Li C74 64.7(4) . . ?
C58 Li C74 51.8(3) . . ?
C42 Li C74 153.4(4) . . ?
O Li C66 99.8(4) . . ?
C65 Li C66 27.0(3) . . ?
C41 Li C66 60.5(4) . . ?
C73 Li C66 104.4(4) . . ?
C81 Li C66 97.1(4) . . ?
C57 Li C66 124.5(5) . . ?
C49 Li C66 56.0(4) . . ?
C58 Li C66 152.4(4) . . ?
C42 Li C66 57.2(3) . . ?
C74 Li C66 118.7(4) . . ?
O Li C50 102.3(4) . . ?
C65 Li C50 49.8(3) . . ?
C41 Li C50 97.7(4) . . ?
C73 Li C50 67.5(4) . . ?
C81 Li C50 123.4(4) . . ?
C57 Li C50 105.8(4) . . ?
C49 Li C50 27.2(3) . . ?
C58 Li C50 120.3(4) . . ?
C42 Li C50 105.3(4) . . ?
C74 Li C50 71.1(3) . . ?
C66 Li C50 49.3(3) . . ?
C40 O C37 106.2(4) . . ?
C40 O Li 126.0(4) . . ?
C37 O Li 127.4(4) . . ?
O C37 C38 106.0(4) . . ?
C37 C38 C39 104.9(5) . . ?
C40 C39 C38 105.7(5) . . ?
O C40 C39 107.3(4) . . ?
C42 C41 Li 94.9(7) . . ?
C42 C41 Zr 171.9(8) . . ?
Li C41 Zr 85.0(4) . . ?
C41 C42 C43 175.5(10) . . ?
C41 C42 Li 57.6(6) . . ?
C43 C42 Li 124.4(6) . . ?
C44 C43 C48 117.9(9) . . ?
C44 C43 C42 121.6(9) . . ?
C48 C43 C42 120.4(9) . . ?
C45 C44 C43 121.2(9) . . ?
C44 C45 C46 120.1(10) . . ?
C47 C46 C45 120.1(10) . . ?
C46 C47 C48 120.3(10) . . ?
C47 C48 C43 120.4(9) . . ?
C50 C49 Li 96.6(7) . . ?
C50 C49 Zr 167.5(9) . . ?
Li C49 Zr 84.4(4) . . ?
C49 C50 C51 173.5(10) . . ?
C49 C50 C55 135.5(9) . 5_576 ?
C51 C50 C55 46.0(6) . 5_576 ?
C49 C50 Li 56.3(6) . . ?
C51 C50 Li 126.1(6) . . ?
C55 C50 Li 151.5(6) 5_576 . ?
C55 C51 C52 138.4(9) 5_576 . ?
C55 C51 C56 50.0(6) 5_576 . ?
C52 C51 C56 118.7(8) . . ?
C55 C51 C50 83.8(8) 5_576 . ?
C52 C51 C50 119.9(8) . . ?
C56 C51 C50 121.4(9) . . ?
C55 C51 C56 49.3(6) 5_576 5_576 ?
C52 C51 C56 98.6(7) . 5_576 ?
C56 C51 C56 31.8(6) . 5_576 ?
C50 C51 C56 133.1(8) . 5_576 ?
C53 C52 C51 120.0(9) . . ?
C52 C53 C54 121.1(10) . . ?
C53 C54 C55 119.9(10) . . ?
C53 C54 C56 94.5(8) . 5_576 ?
C55 C54 C56 33.9(6) . 5_576 ?
C56 C55 C51 68.0(8) 5_576 5_576 ?
C56 C55 C54 104.7(10) 5_576 . ?
C51 C55 C54 137.7(10) 5_576 . ?
C56 C55 C56 43.3(8) 5_576 . ?
C51 C55 C56 83.3(8) 5_576 . ?
C54 C55 C56 121.0(10) . . ?
C56 C55 C50 108.1(9) 5_576 5_576 ?
C51 C55 C50 50.1(6) 5_576 5_576 ?
C54 C55 C50 99.4(8) . 5_576 ?
C56 C55 C50 133.3(9) . 5_576 ?
C56 C56 C55 80.6(13) 5_576 5_576 ?
C56 C56 C55 56.0(11) 5_576 . ?
C55 C56 C55 136.7(8) 5_576 . ?
C56 C56 C51 97.9(14) 5_576 . ?
C55 C56 C51 62.1(8) 5_576 . ?
C55 C56 C51 119.3(9) . . ?
C56 C56 C51 50.4(11) 5_576 5_576 ?
C55 C56 C51 106.1(8) 5_576 5_576 ?
C55 C56 C51 47.4(6) . 5_576 ?
C51 C56 C51 148.2(6) . 5_576 ?
C56 C56 C54 101.7(13) 5_576 5_576 ?
C55 C56 C54 41.4(7) 5_576 5_576 ?
C55 C56 C54 140.5(8) . 5_576 ?
C51 C56 C54 93.9(7) . 5_576 ?
C51 C56 C54 93.1(6) 5_576 5_576 ?
C58 C57 Li 92.9(7) . . ?
C58 C57 Zr 178.0(8) . . ?
Li C57 Zr 85.3(4) . . ?
C57 C58 C59 173.3(10) . . ?
C57 C58 Li 59.2(6) . . ?
C59 C58 Li 127.5(6) . . ?
C60 C59 C64 118.0(9) . . ?
C60 C59 C58 121.3(9) . . ?
C64 C59 C58 120.4(9) . . ?
C59 C60 C61 122.5(10) . . ?
C62 C61 C60 118.2(11) . . ?
C63 C62 C61 121.3(11) . . ?
C62 C63 C64 119.8(10) . . ?
C63 C64 C59 120.1(10) . . ?
C66 C65 Li 97.7(7) . . ?
C66 C65 Zr 174.1(8) . . ?
Li C65 Zr 85.6(4) . . ?
C65 C66 C67 175.3(10) . . ?
C65 C66 Li 55.3(6) . . ?
C67 C66 Li 129.4(7) . . ?
C72 C67 C68 119.1(9) . . ?
C72 C67 C66 121.7(9) . . ?
C68 C67 C66 119.2(9) . . ?
C67 C68 C69 118.9(10) . . ?
C70 C69 C68 118.9(12) . . ?
C69 C70 C71 123.9(13) . . ?
C70 C71 C72 119.0(12) . . ?
C67 C72 C71 120.2(10) . . ?
C74 C73 Li 94.6(7) . . ?
C74 C73 Zr 178.0(8) . . ?
Li C73 Zr 84.8(4) . . ?
C73 C74 C75 171.6(10) . . ?
C73 C74 Li 57.6(6) . . ?
C75 C74 Li 130.8(7) . . ?
C76 C75 C74 121.4(9) . . ?
C76 C75 C80 117.8(9) . . ?
C74 C75 C80 120.8(9) . . ?
C75 C76 C77 121.6(10) . . ?
C78 C77 C76 119.2(11) . . ?
C77 C78 C79 120.7(11) . . ?
C80 C79 C78 119.6(10) . . ?
C79 C80 C75 121.1(10) . . ?
C82 C81 Li 98.1(7) . . ?
C82 C81 Zr 173.2(8) . . ?
Li C81 Zr 83.8(4) . . ?
C81 C82 C83 174.3(10) . . ?
C81 C82 Li 55.1(6) . . ?
C83 C82 Li 126.2(6) . . ?
C87 C83 C84 111.2(13) 5_566 . ?
C87 C83 C88 6.6(12) 5_566 . ?
C84 C83 C88 117.6(10) . . ?
C87 C83 C82 129.7(14) 5_566 . ?
C84 C83 C82 118.9(10) . . ?
C88 C83 C82 123.4(9) . . ?
C87 C83 C86 41.1(11) 5_566 5_566 ?
C84 C83 C86 152.2(10) . 5_566 ?
C88 C83 C86 34.6(6) . 5_566 ?
C82 C83 C86 88.8(7) . 5_566 ?
C83 C84 C85 121.7(10) . . ?
C83 C84 C87 26.3(5) . 5_566 ?
C85 C84 C87 95.4(9) . 5_566 ?
C86 C85 C84 119.1(11) . . ?
C86 C85 C88 34.2(7) . 5_566 ?
C84 C85 C88 84.9(9) . 5_566 ?
C88 C86 C87 19.6(10) 5_566 . ?
C88 C86 C85 101.6(13) 5_566 . ?
C87 C86 C85 121.2(14) . . ?
C88 C86 C83 45.3(9) 5_566 5_566 ?
C87 C86 C83 25.7(7) . 5_566 ?
C85 C86 C83 146.9(11) . 5_566 ?
C88 C87 C83 161(3) 5_566 5_566 ?
C88 C87 C86 49(2) 5_566 . ?
C83 C87 C86 113.2(15) 5_566 . ?
C88 C87 C88 70(3) 5_566 . ?
C83 C87 C88 127.9(17) 5_566 . ?
C86 C87 C88 118.8(17) . . ?
C88 C87 C87 54(2) 5_566 5_566 ?
C83 C87 C87 144(2) 5_566 5_566 ?
C86 C87 C87 102.2(16) . 5_566 ?
C88 C87 C87 16.6(7) . 5_566 ?
C88 C87 C84 155(3) 5_566 5_566 ?
C83 C87 C84 42.5(10) 5_566 5_566 ?
C86 C87 C84 155.7(13) . 5_566 ?
C88 C87 C84 85.4(10) . 5_566 ?
C87 C87 C84 101.9(12) 5_566 5_566 ?
C87 C88 C86 112(3) 5_566 5_566 ?
C87 C88 C88 89(3) 5_566 5_566 ?
C86 C88 C88 159(2) 5_566 5_566 ?
C87 C88 C83 12(2) 5_566 . ?
C86 C88 C83 100.1(12) 5_566 . ?
C88 C88 C83 100.8(16) 5_566 . ?
C87 C88 C87 110(3) 5_566 . ?
C86 C88 C87 138.4(18) 5_566 . ?
C88 C88 C87 20.8(8) 5_566 . ?
C83 C88 C87 121.5(14) . . ?
C87 C88 C85 156(3) 5_566 5_566 ?
C86 C88 C85 44.2(9) 5_566 5_566 ?
C88 C88 C85 115.0(15) 5_566 5_566 ?
C83 C88 C85 144.2(10) . 5_566 ?
C87 C88 C85 94.2(12) . 5_566 ?

_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              21.98
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    0.465
_refine_diff_density_min   -0.531
_refine_diff_density_rms    0.064