#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/54/4075423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4075423
loop_
_publ_author_name
'Hilton, Cameron L.'
'King, Benjamin T.'
_publ_section_title
;
 Four Homologous Zirconium 2,2‘-Biphenyldiyls:  Synthesis,
 Structure, and Reactivity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4058
_journal_paper_doi               10.1021/om060270b
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C47 H53 Li O4.5 Zr'
_chemical_formula_weight         788.05
_chemical_name_common            'bisbiphenyl cyclopentadienyl zirconate'
_chemical_name_systematic
; 
 bis(2,2'-biphenyldiyl cyclopentadienyl zirconate lithium 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.650(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2821(17)
_cell_length_b                   14.6363(13)
_cell_length_c                   15.0442(13)
_cell_measurement_temperature    100(2)
_cell_volume                     4067.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69947
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         14180
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+1.9267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                12187
_reflns_number_total             14180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060270bsi20060327_051239.cif
_cod_data_source_block           ch67p21oc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_original_formula_sum        'C47 H53 Li O4.50 Zr'
_cod_database_code               4075423
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'
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_group
Zr1 Zr 0.274196(6) 0.998518(6) 0.431563(7) 0.01423(4) Uani 1 1 d . .
Li1 Li 0.24939(12) 0.50596(15) 0.47392(16) 0.0218(4) Uani 1 1 d . .
C1 C 0.29724(6) 1.17134(8) 0.30838(7) 0.01665(18) Uani 1 1 d . .
C2 C 0.33733(6) 1.09874(8) 0.36411(8) 0.01678(18) Uani 1 1 d . .
C3 C 0.40914(6) 1.08885(8) 0.36254(8) 0.0204(2) Uani 1 1 d . .
H3A H 0.4379 1.0421 0.3991 0.025 Uiso 1 1 calc R .
C4 C 0.44045(6) 1.14551(9) 0.30886(9) 0.0233(2) Uani 1 1 d . .
H4A H 0.4896 1.1370 0.3105 0.028 Uiso 1 1 calc R .
C5 C 0.39950(7) 1.21433(9) 0.25301(9) 0.0228(2) Uani 1 1 d . .
H5A H 0.4202 1.2517 0.2157 0.027 Uiso 1 1 calc R .
C6 C 0.32817(7) 1.22702(8) 0.25305(8) 0.0208(2) Uani 1 1 d . .
H6A H 0.2999 1.2735 0.2156 0.025 Uiso 1 1 calc R .
C7 C 0.22164(6) 1.18458(8) 0.31124(7) 0.01675(19) Uani 1 1 d . .
C8 C 0.19386(6) 1.11601(8) 0.35989(8) 0.01709(19) Uani 1 1 d . .
C9 C 0.12282(6) 1.12908(8) 0.36380(8) 0.0200(2) Uani 1 1 d . .
H9A H 0.1027 1.0860 0.3966 0.024 Uiso 1 1 calc R .
C10 C 0.08017(6) 1.20378(9) 0.32091(8) 0.0221(2) Uani 1 1 d . .
H10A H 0.0318 1.2095 0.3240 0.027 Uiso 1 1 calc R .
C11 C 0.10887(7) 1.26995(9) 0.27360(8) 0.0228(2) Uani 1 1 d . .
H11A H 0.0802 1.3204 0.2448 0.027 Uiso 1 1 calc R .
C12 C 0.17948(7) 1.26086(8) 0.26941(8) 0.0207(2) Uani 1 1 d . .
H12A H 0.1996 1.3058 0.2385 0.025 Uiso 1 1 calc R .
C13 C 0.23450(6) 0.82412(8) 0.29171(8) 0.01779(19) Uani 1 1 d . .
C14 C 0.19905(6) 0.89671(8) 0.32638(8) 0.01816(19) Uani 1 1 d . .
C15 C 0.12491(6) 0.90654(9) 0.28285(9) 0.0222(2) Uani 1 1 d . .
H15A H 0.0991 0.9532 0.3037 0.027 Uiso 1 1 calc R .
C16 C 0.08721(7) 0.84983(9) 0.20938(9) 0.0264(2) Uani 1 1 d . .
H16A H 0.0367 0.8582 0.1824 0.032 Uiso 1 1 calc R .
C17 C 0.12353(7) 0.78122(10) 0.17566(9) 0.0274(3) Uani 1 1 d . .
H17A H 0.0981 0.7437 0.1253 0.033 Uiso 1 1 calc R .
C18 C 0.19688(7) 0.76863(9) 0.21645(9) 0.0240(2) Uani 1 1 d . .
H18A H 0.2221 0.7225 0.1938 0.029 Uiso 1 1 calc R .
C19 C 0.31265(6) 0.81054(8) 0.33791(8) 0.01790(19) Uani 1 1 d . .
C20 C 0.34640(6) 0.87730(8) 0.40603(8) 0.01788(19) Uani 1 1 d . .
C21 C 0.41985(7) 0.86319(8) 0.45094(8) 0.0217(2) Uani 1 1 d . .
H21A H 0.4441 0.9049 0.4980 0.026 Uiso 1 1 calc R .
C22 C 0.45924(7) 0.78967(9) 0.42928(9) 0.0255(2) Uani 1 1 d . .
H22A H 0.5093 0.7832 0.4608 0.031 Uiso 1 1 calc R .
C23 C 0.42498(8) 0.72609(9) 0.36147(9) 0.0264(2) Uani 1 1 d . .
H23A H 0.4516 0.6767 0.3464 0.032 Uiso 1 1 calc R .
C24 C 0.35186(7) 0.73584(8) 0.31646(9) 0.0230(2) Uani 1 1 d . .
H24A H 0.3279 0.6924 0.2711 0.028 Uiso 1 1 calc R .
C25 C 0.36139(8) 1.02634(11) 0.59564(9) 0.0286(3) Uani 1 1 d . .
H25A H 0.4152 1.0322 0.6104 0.034 Uiso 1 1 calc R .
C26 C 0.32363(8) 0.94366(10) 0.60001(9) 0.0293(3) Uani 1 1 d . .
H26A H 0.3462 0.8828 0.6204 0.035 Uiso 1 1 calc R .
C27 C 0.25040(8) 0.96662(11) 0.58639(9) 0.0285(3) Uani 1 1 d . .
H27A H 0.2122 0.9249 0.5963 0.034 Uiso 1 1 calc R .
C28 C 0.24358(8) 1.06408(10) 0.57341(8) 0.0263(2) Uani 1 1 d . .
H28A H 0.1995 1.1007 0.5718 0.032 Uiso 1 1 calc R .
C29 C 0.31212(8) 1.10029(10) 0.57879(9) 0.0270(3) Uani 1 1 d . .
H29A H 0.3250 1.1666 0.5808 0.032 Uiso 1 1 calc R .
O1 O 0.31532(5) 0.57416(6) 0.56871(6) 0.02255(17) Uani 1 1 d . .
C51 C 0.34076(7) 0.66807(9) 0.56864(10) 0.0271(2) Uani 1 1 d . .
H51A H 0.3108 0.7103 0.5936 0.032 Uiso 1 1 calc R .
H51B H 0.3389 0.6877 0.5050 0.032 Uiso 1 1 calc R .
C52 C 0.41773(7) 0.66638(10) 0.63025(10) 0.0287(3) Uani 1 1 d . .
H52A H 0.4292 0.7230 0.6675 0.034 Uiso 1 1 calc R .
H52B H 0.4522 0.6599 0.5929 0.034 Uiso 1 1 calc R .
C53 C 0.42128(7) 0.58155(9) 0.69406(9) 0.0247(2) Uani 1 1 d . .
H53A H 0.4578 0.5372 0.6860 0.030 Uiso 1 1 calc R .
H53B H 0.4339 0.6001 0.7601 0.030 Uiso 1 1 calc R .
C54 C 0.34576(6) 0.54050(9) 0.66302(8) 0.0203(2) Uani 1 1 d . .
H54A H 0.3480 0.4729 0.6640 0.024 Uiso 1 1 calc R .
H54B H 0.3165 0.5610 0.7036 0.024 Uiso 1 1 calc R .
O2 O 0.29594(5) 0.42537(6) 0.40662(6) 0.02177(16) Uani 1 1 d . .
C55 C 0.32380(7) 0.47117(10) 0.33769(9) 0.0256(2) Uani 1 1 d . .
H55A H 0.3134 0.5375 0.3365 0.031 Uiso 1 1 calc R .
H55B H 0.3010 0.4457 0.2751 0.031 Uiso 1 1 calc R .
C56 C 0.40471(8) 0.45465(11) 0.36602(12) 0.0346(3) Uani 1 1 d . .
H56A H 0.4313 0.5115 0.3617 0.042 Uiso 1 1 calc R .
H56B H 0.4176 0.4072 0.3267 0.042 Uiso 1 1 calc R .
C57 C 0.42128(8) 0.42242(13) 0.46687(12) 0.0382(3) Uani 1 1 d . .
H57A H 0.4643 0.3822 0.4840 0.046 Uiso 1 1 calc R .
H57B H 0.4293 0.4748 0.5102 0.046 Uiso 1 1 calc R .
C58 C 0.35263(8) 0.37004(9) 0.46644(9) 0.0280(3) Uani 1 1 d . .
H58A H 0.3530 0.3077 0.4409 0.034 Uiso 1 1 calc R .
H58B H 0.3470 0.3657 0.5297 0.034 Uiso 1 1 calc R .
O4 O 0.19833(5) 0.42979(6) 0.53661(6) 0.02218(17) Uani 1 1 d . .
O3 O 0.18914(5) 0.59305(7) 0.38981(6) 0.02343(17) Uani 1 1 d . .
C66 C 0.17078(7) 0.46579(9) 0.61007(8) 0.0207(2) Uani 1 1 d . .
H66A H 0.1651 0.5330 0.6048 0.025 Uiso 1 1 calc R .
H66B H 0.2039 0.4507 0.6719 0.025 Uiso 1 1 calc R .
C65 C 0.09764(6) 0.41943(9) 0.59573(9) 0.0235(2) Uani 1 1 d . .
H65A H 0.0577 0.4609 0.5636 0.028 Uiso 1 1 calc R .
H65B H 0.0907 0.4009 0.6559 0.028 Uiso 1 1 calc R .
C63 C 0.17706(7) 0.33365(9) 0.52623(9) 0.0230(2) Uani 1 1 d . .
H63A H 0.2094 0.2961 0.5757 0.028 Uiso 1 1 calc R .
H63B H 0.1783 0.3098 0.4651 0.028 Uiso 1 1 calc R .
C64 C 0.10030(7) 0.33367(10) 0.53435(9) 0.0263(2) Uani 1 1 d . .
H64A H 0.0904 0.2770 0.5646 0.032 Uiso 1 1 calc R .
H64B H 0.0645 0.3391 0.4725 0.032 Uiso 1 1 calc R .
C59 C 0.15525(7) 0.66845(9) 0.42591(10) 0.0252(2) Uani 1 1 d . .
H59A H 0.1627 0.7270 0.3969 0.030 Uiso 1 1 calc R .
H59B H 0.1760 0.6737 0.4940 0.030 Uiso 1 1 calc R .
C62 C 0.13492(7) 0.55303(10) 0.31309(9) 0.0255(2) Uani 1 1 d . .
H62A H 0.1476 0.4893 0.3021 0.031 Uiso 1 1 calc R .
H62B H 0.1290 0.5889 0.2556 0.031 Uiso 1 1 calc R .
C61 C 0.06669(7) 0.55634(11) 0.34431(10) 0.0314(3) Uani 1 1 d . .
H61A H 0.0636 0.5026 0.3830 0.038 Uiso 1 1 calc R .
H61B H 0.0229 0.5585 0.2904 0.038 Uiso 1 1 calc R .
C60 C 0.07525(8) 0.64527(13) 0.40120(12) 0.0397(4) Uani 1 1 d . .
H60A H 0.0458 0.6949 0.3641 0.048 Uiso 1 1 calc R .
H60B H 0.0599 0.6360 0.4580 0.048 Uiso 1 1 calc R .
C1S C -0.0216(2) 0.4073(4) 0.0189(3) 0.0461(11) Uani 0.50 1 d PU 4
O1S O -0.0286(5) 0.4433(4) -0.0118(6) 0.126(3) Uani 0.50 1 d P 4
C2S C 0.07663(14) 0.5435(3) 0.0400(2) 0.0341(7) Uani 0.50 1 d PU 4
C3S C 0.03612(10) 0.47405(17) 0.07538(13) 0.0464(4) Uani 1 1 d U 4
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 Zr1 C14 114.01(4) . .
C2 Zr1 C20 89.78(4) . .
C14 Zr1 C20 72.02(4) . .
C2 Zr1 C8 72.36(4) . .
C14 Zr1 C8 87.53(4) . .
C20 Zr1 C8 144.76(4) . .
C2 Zr1 C27 140.58(4) . .
C14 Zr1 C27 105.21(4) . .
C20 Zr1 C27 106.35(5) . .
C8 Zr1 C27 106.59(5) . .
C2 Zr1 C28 113.80(4) . .
C14 Zr1 C28 123.71(4) . .
C20 Zr1 C28 135.03(4) . .
C8 Zr1 C28 80.19(4) . .
C27 Zr1 C28 32.81(5) . .
C2 Zr1 C26 122.49(5) . .
C14 Zr1 C26 116.73(5) . .
C20 Zr1 C26 81.70(4) . .
C8 Zr1 C26 133.54(4) . .
C27 Zr1 C26 31.98(5) . .
C28 Zr1 C26 53.35(5) . .
C2 Zr1 C25 92.22(4) . .
C14 Zr1 C25 148.11(5) . .
C20 Zr1 C25 91.22(4) . .
C8 Zr1 C25 118.89(4) . .
C27 Zr1 C25 52.71(5) . .
C28 Zr1 C25 52.26(5) . .
C26 Zr1 C25 32.05(5) . .
C2 Zr1 C29 87.45(4) . .
C14 Zr1 C29 155.30(4) . .
C20 Zr1 C29 122.47(4) . .
C8 Zr1 C29 87.66(4) . .
C27 Zr1 C29 53.42(5) . .
C28 Zr1 C29 31.63(5) . .
C26 Zr1 C29 53.33(4) . .
C25 Zr1 C29 31.66(5) . .
O1 Li1 O4 105.39(12) . .
O1 Li1 O3 107.01(11) . .
O4 Li1 O3 114.27(12) . .
O1 Li1 O2 113.72(12) . .
O4 Li1 O2 106.57(11) . .
O3 Li1 O2 109.97(12) . .
C6 C1 C2 121.59(10) . .
C6 C1 C7 121.72(10) . .
C2 C1 C7 116.69(10) . .
C3 C2 C1 115.90(10) . .
C3 C2 Zr1 126.04(8) . .
C1 C2 Zr1 117.52(8) . .
C2 C3 C4 122.52(11) . .
C5 C4 C3 120.44(11) . .
C6 C5 C4 118.95(11) . .
C5 C6 C1 120.56(11) . .
C12 C7 C8 121.83(10) . .
C12 C7 C1 122.23(10) . .
C8 C7 C1 115.94(10) . .
C9 C8 C7 116.02(10) . .
C9 C8 Zr1 127.04(8) . .
C7 C8 Zr1 116.84(8) . .
C8 C9 C10 122.44(11) . .
C11 C10 C9 120.25(11) . .
C12 C11 C10 119.39(11) . .
C11 C12 C7 120.05(11) . .
C18 C13 C14 121.76(11) . .
C18 C13 C19 121.24(11) . .
C14 C13 C19 117.00(10) . .
C15 C14 C13 115.72(10) . .
C15 C14 Zr1 126.94(9) . .
C13 C14 Zr1 116.57(8) . .
C14 C15 C16 122.41(12) . .
C17 C16 C15 120.55(12) . .
C18 C17 C16 119.26(11) . .
C17 C18 C13 120.25(12) . .
C24 C19 C20 121.80(11) . .
C24 C19 C13 122.26(11) . .
C20 C19 C13 115.94(10) . .
C21 C20 C19 115.79(10) . .
C21 C20 Zr1 126.65(8) . .
C19 C20 Zr1 117.57(8) . .
C20 C21 C22 122.66(12) . .
C23 C22 C21 120.25(12) . .
C24 C23 C22 119.32(12) . .
C23 C24 C19 120.16(12) . .
C29 C25 C26 109.43(13) . .
C29 C25 Zr1 74.35(7) . .
C26 C25 Zr1 73.11(7) . .
C27 C26 C25 107.17(13) . .
C27 C26 Zr1 73.05(7) . .
C25 C26 Zr1 74.85(7) . .
C26 C27 C28 107.75(13) . .
C26 C27 Zr1 74.96(7) . .
C28 C27 Zr1 74.18(7) . .
C29 C28 C27 108.54(12) . .
C29 C28 Zr1 75.61(7) . .
C27 C28 Zr1 73.01(7) . .
C28 C29 C25 107.11(13) . .
C28 C29 Zr1 72.77(7) . .
C25 C29 Zr1 73.99(7) . .
C54 O1 C51 106.11(9) . .
C54 O1 Li1 123.34(10) . .
C51 O1 Li1 130.33(10) . .
O1 C51 C52 104.82(11) . .
C51 C52 C53 104.68(10) . .
C54 C53 C52 104.86(10) . .
O1 C54 C53 104.40(10) . .
C58 O2 C55 109.40(10) . .
C58 O2 Li1 113.36(10) . .
C55 O2 Li1 114.33(10) . .
O2 C55 C56 106.61(11) . .
C55 C56 C57 103.51(12) . .
C58 C57 C56 102.45(12) . .
O2 C58 C57 102.75(11) . .
C66 O4 C63 106.11(9) . .
C66 O4 Li1 121.11(10) . .
C63 O4 Li1 132.78(10) . .
C62 O3 C59 107.76(10) . .
C62 O3 Li1 114.73(10) . .
C59 O3 Li1 120.19(10) . .
O4 C66 C65 104.81(10) . .
C66 C65 C64 104.76(10) . .
O4 C63 C64 103.96(10) . .
C63 C64 C65 104.15(10) . .
O3 C59 C60 105.72(11) . .
O3 C62 C61 103.49(11) . .
C62 C61 C60 103.55(12) . .
C59 C60 C61 105.34(12) . .
O1S C1S C2S 36.8(8) . 3_565
O1S C1S C3S 81.7(9) . .
C2S C1S C3S 109.0(4) 3_565 .
C1S O1S C2S 116.6(10) . 3_565
C1S O1S C3S 174.1(12) . 3_565
C2S O1S C3S 69.1(6) 3_565 3_565
C1S O1S C3S 73.0(9) . .
C2S O1S C3S 140.0(6) 3_565 .
C3S O1S C3S 101.8(3) 3_565 .
O1S C2S C1S 26.6(4) 3_565 3_565
O1S C2S C3S 75.1(5) 3_565 .
C1S C2S C3S 101.7(3) 3_565 .
C2S C3S O1S 35.8(3) . 3_565
C2S C3S C1S 127.8(3) . .
O1S C3S C1S 103.5(4) 3_565 .
C2S C3S O1S 105.6(3) . .
O1S C3S O1S 78.2(3) 3_565 .
C1S C3S O1S 25.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C2 2.3175(11) .
Zr1 C14 2.3474(11) .
Zr1 C20 2.3537(12) .
Zr1 C8 2.3584(11) .
Zr1 C27 2.5429(13) .
Zr1 C28 2.5583(12) .
Zr1 C26 2.5673(13) .
Zr1 C25 2.5899(13) .
Zr1 C29 2.5945(12) .
Li1 O1 1.899(2) .
Li1 O4 1.906(2) .
Li1 O3 1.932(2) .
Li1 O2 1.935(3) .
C1 C6 1.4132(16) .
C1 C2 1.4346(15) .
C1 C7 1.4834(16) .
C2 C3 1.3991(16) .
C3 C4 1.4085(17) .
C4 C5 1.4014(18) .
C5 C6 1.3880(17) .
C7 C12 1.4178(16) .
C7 C8 1.4334(16) .
C8 C9 1.4010(16) .
C9 C10 1.4086(17) .
C10 C11 1.4059(18) .
C11 C12 1.3873(17) .
C13 C18 1.4132(16) .
C13 C14 1.4396(16) .
C13 C19 1.4810(16) .
C14 C15 1.3987(16) .
C15 C16 1.4066(17) .
C16 C17 1.400(2) .
C17 C18 1.3833(19) .
C19 C24 1.4181(17) .
C19 C20 1.4305(16) .
C20 C21 1.3988(16) .
C21 C22 1.4080(18) .
C22 C23 1.399(2) .
C23 C24 1.3856(19) .
C25 C29 1.414(2) .
C25 C26 1.424(2) .
C26 C27 1.408(2) .
C27 C28 1.441(2) .
C28 C29 1.405(2) .
O1 C54 1.4571(14) .
O1 C51 1.4595(16) .
C51 C52 1.5081(19) .
C52 C53 1.5589(19) .
C53 C54 1.5198(17) .
O2 C58 1.4482(16) .
O2 C55 1.4604(15) .
C55 C56 1.514(2) .
C56 C57 1.532(2) .
C57 C58 1.528(2) .
O4 C66 1.4552(14) .
O4 C63 1.4615(15) .
O3 C62 1.4411(15) .
O3 C59 1.4639(16) .
C66 C65 1.5237(17) .
C65 C64 1.5678(19) .
C63 C64 1.5196(18) .
C59 C60 1.518(2) .
C62 C61 1.5191(19) .
C61 C60 1.540(2) .
C1S O1S 0.688(8) .
C1S C2S 1.375(6) 3_565
C1S C3S 1.541(5) .
O1S C2S 0.921(9) 3_565
O1S C3S 1.523(7) 3_565
O1S C3S 1.595(9) .
C2S O1S 0.921(9) 3_565
C2S C1S 1.375(6) 3_565
C2S C3S 1.472(4) .
C3S O1S 1.523(7) 3_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 2.11(16) . .
C7 C1 C2 C3 -178.32(10) . .
C6 C1 C2 Zr1 -170.05(8) . .
C7 C1 C2 Zr1 9.52(13) . .
C14 Zr1 C2 C3 -98.27(10) . .
C20 Zr1 C2 C3 -28.13(10) . .
C8 Zr1 C2 C3 -177.25(11) . .
C27 Zr1 C2 C3 87.89(12) . .
C28 Zr1 C2 C3 112.37(10) . .
C26 Zr1 C2 C3 51.88(11) . .
C25 Zr1 C2 C3 63.08(10) . .
C29 Zr1 C2 C3 94.39(10) . .
C14 Zr1 C2 C1 73.00(9) . .
C20 Zr1 C2 C1 143.14(9) . .
C8 Zr1 C2 C1 -5.98(8) . .
C27 Zr1 C2 C1 -100.84(10) . .
C28 Zr1 C2 C1 -76.37(9) . .
C26 Zr1 C2 C1 -136.86(8) . .
C25 Zr1 C2 C1 -125.65(9) . .
C29 Zr1 C2 C1 -94.34(9) . .
C1 C2 C3 C4 -0.81(17) . .
Zr1 C2 C3 C4 170.58(9) . .
C2 C3 C4 C5 -0.93(19) . .
C3 C4 C5 C6 1.41(19) . .
C4 C5 C6 C1 -0.13(18) . .
C2 C1 C6 C5 -1.69(18) . .
C7 C1 C6 C5 178.76(11) . .
C6 C1 C7 C12 -8.93(17) . .
C2 C1 C7 C12 171.50(10) . .
C6 C1 C7 C8 171.77(10) . .
C2 C1 C7 C8 -7.80(14) . .
C12 C7 C8 C9 -0.19(16) . .
C1 C7 C8 C9 179.11(10) . .
C12 C7 C8 Zr1 -176.84(8) . .
C1 C7 C8 Zr1 2.47(12) . .
C2 Zr1 C8 C9 -174.47(11) . .
C14 Zr1 C8 C9 69.36(10) . .
C20 Zr1 C8 C9 122.73(10) . .
C27 Zr1 C8 C9 -35.78(11) . .
C28 Zr1 C8 C9 -55.48(10) . .
C26 Zr1 C8 C9 -56.09(12) . .
C25 Zr1 C8 C9 -91.88(11) . .
C29 Zr1 C8 C9 -86.41(10) . .
C2 Zr1 C8 C7 1.75(8) . .
C14 Zr1 C8 C7 -114.42(9) . .
C20 Zr1 C8 C7 -61.05(11) . .
C27 Zr1 C8 C7 140.44(8) . .
C28 Zr1 C8 C7 120.74(9) . .
C26 Zr1 C8 C7 120.13(9) . .
C25 Zr1 C8 C7 84.34(9) . .
C29 Zr1 C8 C7 89.81(9) . .
C7 C8 C9 C10 1.42(17) . .
Zr1 C8 C9 C10 177.67(9) . .
C8 C9 C10 C11 -1.44(18) . .
C9 C10 C11 C12 0.14(18) . .
C10 C11 C12 C7 1.06(18) . .
C8 C7 C12 C11 -1.04(17) . .
C1 C7 C12 C11 179.69(11) . .
C18 C13 C14 C15 2.02(16) . .
C19 C13 C14 C15 -178.56(10) . .
C18 C13 C14 Zr1 -168.61(9) . .
C19 C13 C14 Zr1 10.80(13) . .
C2 Zr1 C14 C15 -96.29(11) . .
C20 Zr1 C14 C15 -177.72(11) . .
C8 Zr1 C14 C15 -26.85(10) . .
C27 Zr1 C14 C15 79.67(11) . .
C28 Zr1 C14 C15 49.62(12) . .
C26 Zr1 C14 C15 111.76(11) . .
C25 Zr1 C14 C15 120.94(11) . .
C29 Zr1 C14 C15 52.11(16) . .
C2 Zr1 C14 C13 73.14(9) . .
C20 Zr1 C14 C13 -8.29(8) . .
C8 Zr1 C14 C13 142.57(9) . .
C27 Zr1 C14 C13 -110.91(9) . .
C28 Zr1 C14 C13 -140.95(8) . .
C26 Zr1 C14 C13 -78.82(9) . .
C25 Zr1 C14 C13 -69.63(12) . .
C29 Zr1 C14 C13 -138.46(10) . .
C13 C14 C15 C16 -0.49(17) . .
Zr1 C14 C15 C16 169.01(9) . .
C14 C15 C16 C17 -1.1(2) . .
C15 C16 C17 C18 1.1(2) . .
C16 C17 C18 C13 0.42(19) . .
C14 C13 C18 C17 -2.04(18) . .
C19 C13 C18 C17 178.57(11) . .
C18 C13 C19 C24 -7.09(17) . .
C14 C13 C19 C24 173.50(11) . .
C18 C13 C19 C20 173.16(11) . .
C14 C13 C19 C20 -6.26(15) . .
C24 C19 C20 C21 -1.08(16) . .
C13 C19 C20 C21 178.68(10) . .
C24 C19 C20 Zr1 178.94(9) . .
C13 C19 C20 Zr1 -1.30(13) . .
C2 Zr1 C20 C21 69.65(10) . .
C14 Zr1 C20 C21 -174.94(11) . .
C8 Zr1 C20 C21 127.60(10) . .
C27 Zr1 C20 C21 -73.86(11) . .
C28 Zr1 C20 C21 -54.90(13) . .
C26 Zr1 C20 C21 -53.26(11) . .
C25 Zr1 C20 C21 -22.56(11) . .
C29 Zr1 C20 C21 -17.18(12) . .
C2 Zr1 C20 C19 -110.37(9) . .
C14 Zr1 C20 C19 5.03(8) . .
C8 Zr1 C20 C19 -52.42(12) . .
C27 Zr1 C20 C19 106.12(9) . .
C28 Zr1 C20 C19 125.08(9) . .
C26 Zr1 C20 C19 126.72(9) . .
C25 Zr1 C20 C19 157.41(9) . .
C29 Zr1 C20 C19 162.79(8) . .
C19 C20 C21 C22 1.75(17) . .
Zr1 C20 C21 C22 -178.27(9) . .
C20 C21 C22 C23 -1.0(2) . .
C21 C22 C23 C24 -0.5(2) . .
C22 C23 C24 C19 1.15(19) . .
C20 C19 C24 C23 -0.34(18) . .
C13 C19 C24 C23 179.91(11) . .
C2 Zr1 C25 C29 81.50(9) . .
C14 Zr1 C25 C29 -132.07(10) . .
C20 Zr1 C25 C29 171.33(9) . .
C8 Zr1 C25 C29 10.47(10) . .
C27 Zr1 C25 C29 -78.93(9) . .
C28 Zr1 C25 C29 -37.22(8) . .
C26 Zr1 C25 C29 -116.49(13) . .
C2 Zr1 C25 C26 -162.01(9) . .
C14 Zr1 C25 C26 -15.58(13) . .
C20 Zr1 C25 C26 -72.18(9) . .
C8 Zr1 C25 C26 126.96(9) . .
C27 Zr1 C25 C26 37.56(8) . .
C28 Zr1 C25 C26 79.27(9) . .
C29 Zr1 C25 C26 116.49(13) . .
C29 C25 C26 C27 -0.40(15) . .
Zr1 C25 C26 C27 -66.44(9) . .
C29 C25 C26 Zr1 66.04(9) . .
C2 Zr1 C26 C27 135.18(9) . .
C14 Zr1 C26 C27 -75.42(9) . .
C20 Zr1 C26 C27 -140.41(9) . .
C8 Zr1 C26 C27 38.90(11) . .
C28 Zr1 C26 C27 38.15(8) . .
C25 Zr1 C26 C27 113.72(13) . .
C29 Zr1 C26 C27 77.86(9) . .
C2 Zr1 C26 C25 21.46(10) . .
C14 Zr1 C26 C25 170.86(8) . .
C20 Zr1 C26 C25 105.87(9) . .
C8 Zr1 C26 C25 -74.81(11) . .
C27 Zr1 C26 C25 -113.72(13) . .
C28 Zr1 C26 C25 -75.57(9) . .
C29 Zr1 C26 C25 -35.86(8) . .
C25 C26 C27 C28 0.14(14) . .
Zr1 C26 C27 C28 -67.52(8) . .
C25 C26 C27 Zr1 67.66(9) . .
C2 Zr1 C27 C26 -69.44(12) . .
C14 Zr1 C27 C26 116.39(9) . .
C20 Zr1 C27 C26 41.09(10) . .
C8 Zr1 C27 C26 -151.64(9) . .
C28 Zr1 C27 C26 -113.84(12) . .
C25 Zr1 C27 C26 -37.63(8) . .
C29 Zr1 C27 C26 -77.54(9) . .
C2 Zr1 C27 C28 44.40(11) . .
C14 Zr1 C27 C28 -129.77(8) . .
C20 Zr1 C27 C28 154.93(8) . .
C8 Zr1 C27 C28 -37.79(9) . .
C26 Zr1 C27 C28 113.84(12) . .
C25 Zr1 C27 C28 76.21(9) . .
C29 Zr1 C27 C28 36.31(8) . .
C26 C27 C28 C29 0.17(14) . .
Zr1 C27 C28 C29 -67.88(9) . .
C26 C27 C28 Zr1 68.05(9) . .
C2 Zr1 C28 C29 -36.01(9) . .
C14 Zr1 C28 C29 178.02(8) . .
C20 Zr1 C28 C29 79.81(10) . .
C8 Zr1 C28 C29 -101.65(9) . .
C27 Zr1 C28 C29 114.94(12) . .
C26 Zr1 C28 C29 77.79(9) . .
C25 Zr1 C28 C29 37.27(8) . .
C2 Zr1 C28 C27 -150.95(8) . .
C14 Zr1 C28 C27 63.08(9) . .
C20 Zr1 C28 C27 -35.12(11) . .
C8 Zr1 C28 C27 143.41(8) . .
C26 Zr1 C28 C27 -37.15(8) . .
C25 Zr1 C28 C27 -77.67(9) . .
C29 Zr1 C28 C27 -114.94(12) . .
C27 C28 C29 C25 -0.41(14) . .
Zr1 C28 C29 C25 -66.57(9) . .
C27 C28 C29 Zr1 66.15(8) . .
C26 C25 C29 C28 0.50(14) . .
Zr1 C25 C29 C28 65.74(9) . .
C26 C25 C29 Zr1 -65.24(9) . .
C2 Zr1 C29 C28 147.42(9) . .
C14 Zr1 C29 C28 -3.95(15) . .
C20 Zr1 C29 C28 -124.46(8) . .
C8 Zr1 C29 C28 74.99(8) . .
C27 Zr1 C29 C28 -37.72(8) . .
C26 Zr1 C29 C28 -77.87(9) . .
C25 Zr1 C29 C28 -114.18(12) . .
C2 Zr1 C29 C25 -98.41(9) . .
C14 Zr1 C29 C25 110.23(12) . .
C20 Zr1 C29 C25 -10.29(10) . .
C8 Zr1 C29 C25 -170.84(9) . .
C27 Zr1 C29 C25 76.46(9) . .
C28 Zr1 C29 C25 114.18(12) . .
C26 Zr1 C29 C25 36.30(9) . .
O4 Li1 O1 C54 29.01(16) . .
O3 Li1 O1 C54 151.02(10) . .
O2 Li1 O1 C54 -87.34(15) . .
O4 Li1 O1 C51 -144.81(12) . .
O3 Li1 O1 C51 -22.80(19) . .
O2 Li1 O1 C51 98.83(16) . .
C54 O1 C51 C52 38.60(13) . .
Li1 O1 C51 C52 -146.77(13) . .
O1 C51 C52 C53 -23.16(14) . .
C51 C52 C53 C54 0.61(14) . .
C51 O1 C54 C53 -37.96(12) . .
Li1 O1 C54 C53 146.93(12) . .
C52 C53 C54 O1 22.14(13) . .
O1 Li1 O2 C58 48.59(15) . .
O4 Li1 O2 C58 -67.08(14) . .
O3 Li1 O2 C58 168.56(11) . .
O1 Li1 O2 C55 -77.74(14) . .
O4 Li1 O2 C55 166.59(10) . .
O3 Li1 O2 C55 42.23(15) . .
C58 O2 C55 C56 -9.06(14) . .
Li1 O2 C55 C56 119.30(13) . .
O2 C55 C56 C57 -15.87(15) . .
C55 C56 C57 C58 33.39(15) . .
C55 O2 C58 C57 30.19(13) . .
Li1 O2 C58 C57 -98.71(13) . .
C56 C57 C58 O2 -38.91(14) . .
O1 Li1 O4 C66 44.76(15) . .
O3 Li1 O4 C66 -72.43(16) . .
O2 Li1 O4 C66 165.90(10) . .
O1 Li1 O4 C63 -136.46(12) . .
O3 Li1 O4 C63 106.36(15) . .
O2 Li1 O4 C63 -15.31(19) . .
O1 Li1 O3 C62 -179.52(10) . .
O4 Li1 O3 C62 -63.27(15) . .
O2 Li1 O3 C62 56.51(14) . .
O1 Li1 O3 C59 -48.48(15) . .
O4 Li1 O3 C59 67.78(15) . .
O2 Li1 O3 C59 -172.44(10) . .
C63 O4 C66 C65 -37.71(12) . .
Li1 O4 C66 C65 141.37(12) . .
O4 C66 C65 C64 19.18(12) . .
C66 O4 C63 C64 40.98(12) . .
Li1 O4 C63 C64 -137.94(13) . .
O4 C63 C64 C65 -27.16(12) . .
C66 C65 C64 C63 4.94(13) . .
C62 O3 C59 C60 26.17(14) . .
Li1 O3 C59 C60 -107.83(14) . .
C59 O3 C62 C61 -38.17(13) . .
Li1 O3 C62 C61 98.63(13) . .
O3 C62 C61 C60 34.32(14) . .
O3 C59 C60 C61 -3.51(16) . .
C62 C61 C60 C59 -18.62(16) . .
C3S C1S O1S C2S -138.0(9) . 3_565
C2S C1S O1S C3S 164(11) 3_565 3_565
C3S C1S O1S C3S 26(10) . 3_565
C2S C1S O1S C3S 138.0(9) 3_565 .
C1S C2S C3S O1S -0.8(5) 3_565 3_565
O1S C2S C3S C1S 55.2(5) 3_565 .
C1S C2S C3S C1S 54.4(5) 3_565 .
O1S C2S C3S O1S 41.5(6) 3_565 .
C1S C2S C3S O1S 40.7(4) 3_565 .
O1S C1S C3S C2S -32.3(10) . .
C2S C1S C3S C2S -57.4(5) 3_565 .
O1S C1S C3S O1S -2.7(11) . 3_565
C2S C1S C3S O1S -27.8(6) 3_565 3_565
C2S C1S C3S O1S -25.1(6) 3_565 .
C1S O1S C3S C2S 154.0(8) . .
C2S O1S C3S C2S -94.7(10) 3_565 .
C3S O1S C3S C2S -23.3(4) 3_565 .
C1S O1S C3S O1S 177.3(11) . 3_565
C2S O1S C3S O1S -71.4(10) 3_565 3_565
C3S O1S C3S O1S 0.0 3_565 3_565
C2S O1S C3S C1S 111.3(14) 3_565 .
C3S O1S C3S C1S -177.3(11) 3_565 .
