#------------------------------------------------------------------------------
#$Date: 2017-03-21 18:48:22 +0200 (Tue, 21 Mar 2017) $
#$Revision: 194388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/42/2204262.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204262
loop_
_publ_author_name
'Rabe, Gerd W.'
'Zhang-Preße, Mei'
'Riederer, Florian A.'
'Incarvito, Christopher D.'
'Golen, James A.'
'Rheingold, Arnold L.'
_publ_section_title
(η⁸-Cyclooctatetraenyl)(m-terphenyl)lutetium-μ-chloro-[tris(tetrahydrofuran)lithium(I)]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1389
_journal_page_last               m1390
_journal_paper_doi               10.1107/S1600536804021439
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Lu Li (C8 H8) (C18 H13) Cl (C4 H8 O)3]'
_chemical_formula_moiety         'C12 H24 Li O3, C26 H21 Cl Lu'
_chemical_formula_sum            'C38 H45 Cl Li Lu O3'
_chemical_formula_weight         767.10
_chemical_name_systematic
;
(η⁸-Cyclooctenyl)(m-terphenyl)lutetium-μ-chloro-[tris(tetra-
hydrofuran)lithium(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.843(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6936(19)
_cell_length_b                   17.023(3)
_cell_length_c                   16.809(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     3541.3(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20849
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0296
_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)+(0.0252P)²+3.3351P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4622
_reflns_number_total             6220
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6499.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Renaming disorder groups A/3, A/4, A/5, and A/6 to B/1, B/2, C/1, and C/2
 respectively.

 Antanas Vaitkus,
 2017-03-21

The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        3541.2(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204262
_cod_database_fobs_code          2204262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Lu1 0.817723(13) 0.251775(10) 0.442996(10) 0.04421(8) Uani d . 1 . . Lu
Cl1 0.61584(9) 0.28391(8) 0.44172(7) 0.0597(3) Uani d . 1 . . Cl
Li1 0.4867(7) 0.2508(4) 0.5156(5) 0.062(2) Uani d . 1 A . Li
O1 0.5402(3) 0.2038(2) 0.6198(2) 0.0768(10) Uani d . 1 . . O
O2 0.4090(3) 0.3421(2) 0.5381(2) 0.0807(10) Uani d . 1 . . O
O3 0.3844(3) 0.1843(2) 0.4469(2) 0.0887(11) Uani d D 1 . . O
C1 0.9922(5) 0.2035(4) 0.4132(4) 0.0851(19) Uani d . 1 . . C
H1A 1.0459 0.1656 0.4320 0.102 Uiso calc R 1 . . H
C2 0.9094(5) 0.1748(3) 0.3527(4) 0.0782(17) Uani d . 1 . . C
H2A 0.9161 0.1207 0.3438 0.094 Uiso calc R 1 . . H
C3 0.8193(5) 0.2069(4) 0.3025(3) 0.0797(17) Uani d . 1 . . C
H3A 0.7778 0.1692 0.2684 0.096 Uiso calc R 1 . . H
C4 0.7745(4) 0.2820(5) 0.2900(3) 0.0805(17) Uani d . 1 . . C
H4A 0.7152 0.2842 0.2451 0.097 Uiso calc R 1 . . H
C5 0.7970(5) 0.3533(4) 0.3280(4) 0.0823(18) Uani d . 1 . . C
H5A 0.7489 0.3927 0.3032 0.099 Uiso calc R 1 . . H
C6 0.8722(6) 0.3809(3) 0.3929(5) 0.088(2) Uani d . 1 . . C
H6A 0.8598 0.4334 0.4053 0.106 Uiso calc R 1 . . H
C7 0.9643(6) 0.3490(4) 0.4459(4) 0.0836(18) Uani d . 1 . . C
H7A 0.9991 0.3853 0.4851 0.100 Uiso calc R 1 . . H
C8 1.0154(4) 0.2762(5) 0.4536(4) 0.0865(19) Uani d . 1 . . C
H8A 1.0792 0.2753 0.4946 0.104 Uiso calc R 1 . . H
C9 0.8596(3) 0.1815(2) 0.5695(2) 0.0422(9) Uani d . 1 . . C
C10 0.8635(3) 0.0979(2) 0.5733(3) 0.0485(10) Uani d . 1 . . C
C11 0.9155(4) 0.0578(3) 0.6437(3) 0.0683(14) Uani d . 1 . . C
H11A 0.9163 0.0026 0.6445 0.082 Uiso calc R 1 . . H
C12 0.9654(4) 0.0993(3) 0.7120(3) 0.0751(15) Uani d . 1 . . C
H12A 1.0001 0.0723 0.7594 0.090 Uiso calc R 1 . . H
C13 0.9648(4) 0.1801(3) 0.7114(3) 0.0623(12) Uani d . 1 . . C
H13A 1.0002 0.2083 0.7578 0.075 Uiso calc R 1 . . H
C14 0.9111(3) 0.2202(3) 0.6414(3) 0.0494(10) Uani d . 1 . . C
C15 0.8114(3) 0.0528(2) 0.4992(3) 0.0497(10) Uani d . 1 . . C
C16 0.8576(4) -0.0154(3) 0.4750(3) 0.0690(14) Uani d . 1 . . C
H16A 0.9224 -0.0349 0.5073 0.083 Uiso calc R 1 . . H
C17 0.8093(5) -0.0542(3) 0.4043(4) 0.0887(18) Uani d . 1 . . C
H17A 0.8417 -0.0999 0.3893 0.106 Uiso calc R 1 . . H
C18 0.7158(5) -0.0278(3) 0.3560(3) 0.0849(17) Uani d . 1 . . C
H18A 0.6839 -0.0545 0.3077 0.102 Uiso calc R 1 . . H
C19 0.6680(4) 0.0392(3) 0.3788(3) 0.0644(13) Uani d . 1 . . C
H19A 0.6031 0.0581 0.3459 0.077 Uiso calc R 1 . . H
C20 0.7150(3) 0.0780(2) 0.4493(3) 0.0494(10) Uani d . 1 . . C
H20A 0.6810 0.1230 0.4643 0.059 Uiso calc R 1 . . H
C21 0.9114(4) 0.3082(3) 0.6422(2) 0.0527(11) Uani d . 1 . . C
C22 0.8170(4) 0.3487(3) 0.6108(3) 0.0604(12) Uani d . 1 . . C
H22A 0.7523 0.3205 0.5932 0.073 Uiso calc R 1 . . H
C23 0.8150(5) 0.4295(3) 0.6047(3) 0.0761(15) Uani d . 1 . . C
H23A 0.7496 0.4555 0.5829 0.091 Uiso calc R 1 . . H
C24 0.9085(6) 0.4724(3) 0.6305(3) 0.0855(18) Uani d . 1 . . C
H24A 0.9079 0.5273 0.6246 0.103 Uiso calc R 1 . . H
C25 1.0018(5) 0.4340(3) 0.6645(3) 0.0799(17) Uani d . 1 . . C
H25A 1.0654 0.4628 0.6839 0.096 Uiso calc R 1 . . H
C26 1.0036(4) 0.3523(3) 0.6707(3) 0.0678(13) Uani d . 1 . . C
H26A 1.0686 0.3268 0.6947 0.081 Uiso calc R 1 . . H
C27 0.5988(9) 0.1317(6) 0.6338(5) 0.071(3) Uiso d PD 0.577(13) A 1 C
H27A 0.6532 0.1280 0.6007 0.085 Uiso calc PR 0.577(13) A 1 H
H27B 0.5505 0.0862 0.6227 0.085 Uiso calc PR 0.577(13) A 1 H
C28 0.6513(8) 0.1392(8) 0.7252(5) 0.074(4) Uiso d PD 0.577(13) A 1 C
H28A 0.6870 0.0909 0.7492 0.089 Uiso calc PR 0.577(13) A 1 H
H28B 0.6998 0.1844 0.7382 0.089 Uiso calc PR 0.577(13) A 1 H
C29 0.5421(9) 0.1522(8) 0.7445(8) 0.104(4) Uiso d PD 0.577(13) A 1 C
H29A 0.5034 0.1022 0.7430 0.125 Uiso calc PR 0.577(13) A 1 H
H29B 0.5506 0.1749 0.7992 0.125 Uiso calc PR 0.577(13) A 1 H
C30 0.4812(11) 0.2066(7) 0.6826(7) 0.095(4) Uiso d PD 0.577(13) A 1 C
H30A 0.4066 0.1887 0.6625 0.114 Uiso calc PR 0.577(13) A 1 H
H30B 0.4804 0.2599 0.7045 0.114 Uiso calc PR 0.577(13) A 1 H
C27A 0.6427(15) 0.1661(11) 0.6497(10) 0.100(6) Uiso d PD 0.423(13) A 2 C
H27C 0.6995 0.2052 0.6686 0.121 Uiso calc PR 0.423(13) A 2 H
H27D 0.6627 0.1342 0.6069 0.121 Uiso calc PR 0.423(13) A 2 H
C28A 0.627(2) 0.1157(10) 0.7189(11) 0.145(11) Uiso d PD 0.423(13) A 2 C
H28C 0.5709 0.0757 0.7023 0.174 Uiso calc PR 0.423(13) A 2 H
H28D 0.6942 0.0915 0.7490 0.174 Uiso calc PR 0.423(13) A 2 H
C29A 0.5914(14) 0.1825(8) 0.7629(8) 0.083(5) Uiso d PD 0.423(13) A 2 C
H29C 0.5417 0.1645 0.7960 0.100 Uiso calc PR 0.423(13) A 2 H
H29D 0.6537 0.2076 0.7988 0.100 Uiso calc PR 0.423(13) A 2 H
C30A 0.5368(15) 0.2381(9) 0.6999(8) 0.088(5) Uiso d PD 0.423(13) A 2 C
H30C 0.5737 0.2890 0.7068 0.105 Uiso calc PR 0.423(13) A 2 H
H30D 0.4617 0.2460 0.7042 0.105 Uiso calc PR 0.423(13) A 2 H
C31 0.3076(10) 0.3376(7) 0.5682(9) 0.084(4) Uiso d PD 0.500(13) B 1 C
H31A 0.2442 0.3291 0.5238 0.101 Uiso calc PR 0.500(13) B 1 H
H31B 0.3110 0.2967 0.6098 0.101 Uiso calc PR 0.500(13) B 1 H
C32 0.309(2) 0.4178(8) 0.6034(15) 0.165(8) Uiso d PD 0.500(13) B 1 C
H32A 0.2376 0.4415 0.5851 0.198 Uiso calc PR 0.500(13) B 1 H
H32B 0.3241 0.4136 0.6630 0.198 Uiso calc PR 0.500(13) B 1 H
C33 0.3900(11) 0.4696(8) 0.5806(10) 0.117(5) Uiso d PD 0.500(13) B 1 C
H33A 0.4444 0.4864 0.6286 0.140 Uiso calc PR 0.500(13) B 1 H
H33B 0.3563 0.5161 0.5511 0.140 Uiso calc PR 0.500(13) B 1 H
C34 0.4374(10) 0.4183(7) 0.5276(9) 0.091(4) Uiso d PD 0.500(13) B 1 C
H34A 0.4111 0.4338 0.4705 0.109 Uiso calc PR 0.500(13) B 1 H
H34B 0.5162 0.4234 0.5413 0.109 Uiso calc PR 0.500(13) B 1 H
C31A 0.2977(13) 0.3560(9) 0.5146(12) 0.127(6) Uiso d PD 0.500(13) B 2 C
H31C 0.2586 0.3062 0.5137 0.153 Uiso calc PR 0.500(13) B 2 H
H31D 0.2802 0.3782 0.4595 0.153 Uiso calc PR 0.500(13) B 2 H
C32A 0.2637(9) 0.4103(6) 0.5713(7) 0.078(4) Uiso d PD 0.500(13) B 2 C
H32C 0.2276 0.3822 0.6087 0.093 Uiso calc PR 0.500(13) B 2 H
H32D 0.2143 0.4501 0.5419 0.093 Uiso calc PR 0.500(13) B 2 H
C33A 0.3660(8) 0.4468(8) 0.6164(8) 0.083(4) Uiso d PD 0.500(13) B 2 C
H33C 0.3641 0.5036 0.6067 0.099 Uiso calc PR 0.500(13) B 2 H
H33D 0.3749 0.4379 0.6752 0.099 Uiso calc PR 0.500(13) B 2 H
C34A 0.4575(11) 0.4112(8) 0.5878(12) 0.115(5) Uiso d PD 0.500(13) B 2 C
H34C 0.5147 0.3945 0.6341 0.138 Uiso calc PR 0.500(13) B 2 H
H34D 0.4879 0.4485 0.5546 0.138 Uiso calc PR 0.500(13) B 2 H
C35 0.335(3) 0.1206(14) 0.4642(19) 0.167(14) Uiso d PD 0.281(9) C 1 C
H35A 0.2593 0.1323 0.4653 0.200 Uiso calc PR 0.281(9) C 1 H
H35B 0.3710 0.0993 0.5174 0.200 Uiso calc PR 0.281(9) C 1 H
C36 0.340(3) 0.0641(15) 0.3982(16) 0.135(12) Uiso d PD 0.281(9) C 1 C
H36A 0.4088 0.0355 0.4099 0.162 Uiso calc PR 0.281(9) C 1 H
H36B 0.2805 0.0263 0.3907 0.162 Uiso calc PR 0.281(9) C 1 H
C37 0.331(2) 0.1145(11) 0.3260(12) 0.091(8) Uiso d PD 0.281(9) C 1 C
H37A 0.3684 0.0912 0.2867 0.109 Uiso calc PR 0.281(9) C 1 H
H37B 0.2549 0.1231 0.2991 0.109 Uiso calc PR 0.281(9) C 1 H
C38 0.3827(16) 0.1884(10) 0.3590(9) 0.071(6) Uiso d PD 0.281(9) C 1 C
H38A 0.3408 0.2338 0.3338 0.085 Uiso calc PR 0.281(9) C 1 H
H38B 0.4561 0.1921 0.3499 0.085 Uiso calc PR 0.281(9) C 1 H
C35A 0.3894(7) 0.1005(5) 0.4423(5) 0.082(3) Uiso d PD 0.719(9) C 2 C
H35C 0.3544 0.0760 0.4825 0.099 Uiso calc PR 0.719(9) C 2 H
H35D 0.4645 0.0825 0.4521 0.099 Uiso calc PR 0.719(9) C 2 H
C36A 0.3299(10) 0.0813(7) 0.3569(7) 0.121(4) Uiso d PD 0.719(9) C 2 C
H36C 0.3808 0.0746 0.3214 0.146 Uiso calc PR 0.719(9) C 2 H
H36D 0.2886 0.0326 0.3563 0.146 Uiso calc PR 0.719(9) C 2 H
C37A 0.2570(7) 0.1476(4) 0.3290(5) 0.092(3) Uiso d PD 0.719(9) C 2 C
H37C 0.1854 0.1380 0.3400 0.111 Uiso calc PR 0.719(9) C 2 H
H37D 0.2492 0.1566 0.2704 0.111 Uiso calc PR 0.719(9) C 2 H
C38A 0.3099(9) 0.2151(6) 0.3768(6) 0.118(4) Uiso d PD 0.719(9) C 2 C
H38C 0.3484 0.2469 0.3437 0.142 Uiso calc PR 0.719(9) C 2 H
H38D 0.2559 0.2483 0.3939 0.142 Uiso calc PR 0.719(9) C 2 H
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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 '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_publ_flag
C9 Lu1 C7 107.34(19) ?
C9 Lu1 C2 103.75(17) ?
C7 Lu1 C2 85.0(2) ?
C9 Lu1 C3 130.0(2) ?
C7 Lu1 C3 93.40(17) ?
C2 Lu1 C3 32.14(19) ?
C9 Lu1 C6 135.5(2) ?
C7 Lu1 C6 32.9(2) ?
C2 Lu1 C6 93.20(16) ?
C3 Lu1 C6 83.6(2) ?
C9 Lu1 C8 89.93(16) ?
C7 Lu1 C8 32.3(2) ?
C2 Lu1 C8 62.2(2) ?
C3 Lu1 C8 84.2(2) ?
C6 Lu1 C8 62.1(2) ?
C9 Lu1 C1 88.98(16) ?
C7 Lu1 C1 62.1(2) ?
C2 Lu1 C1 32.0(2) ?
C3 Lu1 C1 61.1(2) ?
C6 Lu1 C1 84.2(2) ?
C8 Lu1 C1 32.6(2) ?
C9 Lu1 C4 161.5(2) ?
C7 Lu1 C4 83.0(2) ?
C2 Lu1 C4 61.1(2) ?
C3 Lu1 C4 32.1(2) ?
C6 Lu1 C4 60.0(2) ?
C8 Lu1 C4 91.48(18) ?
C1 Lu1 C4 82.37(19) ?
C9 Lu1 C5 166.5(2) ?
C7 Lu1 C5 61.1(2) ?
C2 Lu1 C5 83.0(2) ?
C3 Lu1 C5 60.8(2) ?
C6 Lu1 C5 31.2(2) ?
C8 Lu1 C5 82.8(2) ?
C1 Lu1 C5 91.00(17) ?
C4 Lu1 C5 31.05(19) ?
C9 Lu1 Cl1 97.77(9) y
C7 Lu1 Cl1 126.11(19) ?
C2 Lu1 Cl1 134.19(18) ?
C3 Lu1 Cl1 105.73(16) ?
C6 Lu1 Cl1 99.03(17) ?
C8 Lu1 Cl1 158.1(2) ?
C1 Lu1 Cl1 166.2(2) ?
C4 Lu1 Cl1 87.64(13) ?
C5 Lu1 Cl1 85.23(13) ?
Li1 Cl1 Lu1 138.4(2) y
O1 Li1 O3 111.3(4) ?
O1 Li1 O2 104.6(4) ?
O3 Li1 O2 106.8(4) ?
O1 Li1 Cl1 116.1(4) ?
O3 Li1 Cl1 106.5(4) ?
O2 Li1 Cl1 111.1(3) ?
C27A O1 C30 109.9(7) ?
C27A O1 C27 32.9(7) ?
C30 O1 C27 104.3(6) ?
C27A O1 C30A 93.7(9) ?
C30 O1 C30A 35.3(7) ?
C27 O1 C30A 108.0(6) ?
C27A O1 Li1 128.2(6) ?
C30 O1 Li1 121.8(5) ?
C27 O1 Li1 125.4(4) ?
C30A O1 Li1 126.5(5) ?
C34 O2 C31A 94.7(9) ?
C34 O2 C31 111.5(7) ?
C31A O2 C31 37.7(7) ?
C34 O2 C34A 40.4(7) ?
C31A O2 C34A 106.9(8) ?
C31 O2 C34A 97.5(7) ?
C34 O2 Li1 125.5(6) ?
C31A O2 Li1 127.6(7) ?
C31 O2 Li1 123.1(5) ?
C34A O2 Li1 125.5(6) ?
C35 O3 C35A 38.9(15) ?
C35 O3 C38A 102.8(17) ?
C35A O3 C38A 110.4(6) ?
C35 O3 C38 111.0(14) ?
C35A O3 C38 89.1(8) ?
C38A O3 C38 45.6(8) ?
C35 O3 Li1 130.4(15) ?
C35A O3 Li1 126.3(5) ?
C38A O3 Li1 121.1(5) ?
C38 O3 Li1 115.9(7) ?
C2 C1 C8 135.1(5) ?
C2 C1 Lu1 72.6(3) ?
C8 C1 Lu1 73.5(3) ?
C2 C1 H1A 112.4 ?
C8 C1 H1A 112.4 ?
Lu1 C1 H1A 139.7 ?
C3 C2 C1 134.9(6) ?
C3 C2 Lu1 74.1(3) ?
C1 C2 Lu1 75.3(3) ?
C3 C2 H2A 112.6 ?
C1 C2 H2A 112.6 ?
Lu1 C2 H2A 133.4 ?
C2 C3 C4 135.4(6) ?
C2 C3 Lu1 73.8(3) ?
C4 C3 Lu1 76.9(3) ?
C2 C3 H3A 112.3 ?
C4 C3 H3A 112.3 ?
Lu1 C3 H3A 131.9 ?
C5 C4 C3 134.7(5) ?
C5 C4 Lu1 74.6(3) ?
C3 C4 Lu1 71.0(3) ?
C5 C4 H4A 112.6 ?
C3 C4 H4A 112.6 ?
Lu1 C4 H4A 140.2 ?
C6 C5 C4 135.6(6) ?
C6 C5 Lu1 72.1(3) ?
C4 C5 Lu1 74.4(3) ?
C6 C5 H5A 112.2 ?
C4 C5 H5A 112.2 ?
Lu1 C5 H5A 139.7 ?
C5 C6 C7 135.0(6) ?
C5 C6 Lu1 76.7(3) ?
C7 C6 Lu1 72.7(3) ?
C5 C6 H6A 112.5 ?
C7 C6 H6A 112.5 ?
Lu1 C6 H6A 133.5 ?
C8 C7 C6 134.9(6) ?
C8 C7 Lu1 75.0(3) ?
C6 C7 Lu1 74.5(3) ?
C8 C7 H7A 112.6 ?
C6 C7 H7A 112.6 ?
Lu1 C7 H7A 133.4 ?
C7 C8 C1 133.9(6) ?
C7 C8 Lu1 72.7(3) ?
C1 C8 Lu1 73.9(3) ?
C7 C8 H8A 113.1 ?
C1 C8 H8A 113.1 ?
Lu1 C8 H8A 137.3 ?
C14 C9 C10 115.1(4) ?
C14 C9 Lu1 120.0(3) y
C10 C9 Lu1 122.5(3) y
C11 C10 C9 122.1(4) ?
C11 C10 C15 119.7(4) ?
C9 C10 C15 118.2(4) ?
C12 C11 C10 119.9(5) ?
C12 C11 H11A 120.1 ?
C10 C11 H11A 120.1 ?
C13 C12 C11 120.4(4) ?
C13 C12 H12A 119.8 ?
C11 C12 H12A 119.8 ?
C12 C13 C14 119.6(4) ?
C12 C13 H13A 120.2 ?
C14 C13 H13A 120.2 ?
C13 C14 C9 122.9(4) ?
C13 C14 C21 118.7(4) ?
C9 C14 C21 118.4(4) ?
C20 C15 C16 116.8(4) ?
C20 C15 C10 120.9(4) ?
C16 C15 C10 122.3(4) ?
C17 C16 C15 120.8(5) ?
C17 C16 H16A 119.6 ?
C15 C16 H16A 119.6 ?
C18 C17 C16 121.3(5) ?
C18 C17 H17A 119.4 ?
C16 C17 H17A 119.4 ?
C17 C18 C19 119.1(5) ?
C17 C18 H18A 120.5 ?
C19 C18 H18A 120.5 ?
C20 C19 C18 120.2(5) ?
C20 C19 H19A 119.9 ?
C18 C19 H19A 119.9 ?
C19 C20 C15 121.9(4) ?
C19 C20 H20A 119.1 ?
C15 C20 H20A 119.1 ?
C22 C21 C26 117.1(5) ?
C22 C21 C14 119.7(4) ?
C26 C21 C14 123.1(4) ?
C23 C22 C21 121.8(5) ?
C23 C22 H22A 119.1 ?
C21 C22 H22A 119.1 ?
C24 C23 C22 120.3(5) ?
C24 C23 H23A 119.9 ?
C22 C23 H23A 119.9 ?
C25 C24 C23 119.1(5) ?
C25 C24 H24A 120.5 ?
C23 C24 H24A 120.5 ?
C24 C25 C26 120.6(5) ?
C24 C25 H25A 119.7 ?
C26 C25 H25A 119.7 ?
C21 C26 C25 121.1(5) ?
C21 C26 H26A 119.5 ?
C25 C26 H26A 119.5 ?
O1 C27 C28 100.8(7) ?
O1 C27 H27A 111.6 ?
C28 C27 H27A 111.6 ?
O1 C27 H27B 111.6 ?
C28 C27 H27B 111.6 ?
H27A C27 H27B 109.4 ?
C29 C28 C27 90.7(8) ?
C29 C28 H28A 113.5 ?
C27 C28 H28A 113.5 ?
C29 C28 H28B 113.5 ?
C27 C28 H28B 113.5 ?
H28A C28 H28B 110.8 ?
C30 C29 C28 107.6(9) ?
C30 C29 H29A 110.2 ?
C28 C29 H29A 110.2 ?
C30 C29 H29B 110.2 ?
C28 C29 H29B 110.2 ?
H29A C29 H29B 108.5 ?
O1 C30 C29 102.9(8) ?
O1 C30 H30A 111.2 ?
C29 C30 H30A 111.2 ?
O1 C30 H30B 111.2 ?
C29 C30 H30B 111.2 ?
H30A C30 H30B 109.1 ?
O1 C27A C28A 105.2(15) ?
O1 C27A H27C 110.7 ?
C28A C27A H27C 110.7 ?
O1 C27A H27D 110.7 ?
C28A C27A H27D 110.7 ?
H27C C27A H27D 108.8 ?
C29A C28A C27A 93.1(12) ?
C29A C28A H28C 113.1 ?
C27A C28A H28C 113.1 ?
C29A C28A H28D 113.1 ?
C27A C28A H28D 113.1 ?
H28C C28A H28D 110.5 ?
C30A C29A C28A 106.4(12) ?
C30A C29A H29C 110.4 ?
C28A C29A H29C 110.4 ?
C30A C29A H29D 110.4 ?
C28A C29A H29D 110.4 ?
H29C C29A H29D 108.6 ?
C29A C30A O1 107.3(10) ?
C29A C30A H30C 110.3 ?
O1 C30A H30C 110.3 ?
C29A C30A H30D 110.3 ?
O1 C30A H30D 110.3 ?
H30C C30A H30D 108.5 ?
C32 C31 O2 98.7(11) ?
C32 C31 H31A 112.0 ?
O2 C31 H31A 112.0 ?
C32 C31 H31B 112.0 ?
O2 C31 H31B 112.0 ?
H31A C31 H31B 109.7 ?
C33 C32 C31 113.4(13) ?
C33 C32 H32A 108.9 ?
C31 C32 H32A 108.9 ?
C33 C32 H32B 108.9 ?
C31 C32 H32B 108.9 ?
H32A C32 H32B 107.7 ?
C32 C33 C34 101.8(12) ?
C32 C33 H33A 111.4 ?
C34 C33 H33A 111.4 ?
C32 C33 H33B 111.4 ?
C34 C33 H33B 111.4 ?
H33A C33 H33B 109.3 ?
O2 C34 C33 109.3(10) ?
O2 C34 H34A 109.8 ?
C33 C34 H34A 109.8 ?
O2 C34 H34B 109.8 ?
C33 C34 H34B 109.8 ?
H34A C34 H34B 108.3 ?
O2 C31A C32A 110.4(12) ?
O2 C31A H31C 109.6 ?
C32A C31A H31C 109.6 ?
O2 C31A H31D 109.6 ?
C32A C31A H31D 109.6 ?
H31C C31A H31D 108.1 ?
C31A C32A C33A 104.2(10) ?
C31A C32A H32C 110.9 ?
C33A C32A H32C 110.9 ?
C31A C32A H32D 110.9 ?
C33A C32A H32D 110.9 ?
H32C C32A H32D 108.9 ?
C34A C33A C32A 108.8(10) ?
C34A C33A H33C 109.9 ?
C32A C33A H33C 109.9 ?
C34A C33A H33D 109.9 ?
C32A C33A H33D 109.9 ?
H33C C33A H33D 108.3 ?
C33A C34A O2 104.3(10) ?
C33A C34A H34C 110.9 ?
O2 C34A H34C 110.9 ?
C33A C34A H34D 110.9 ?
O2 C34A H34D 110.9 ?
H34C C34A H34D 108.9 ?
O3 C35 C36 105(2) ?
O3 C35 H35A 110.7 ?
C36 C35 H35A 110.7 ?
O3 C35 H35B 110.7 ?
C36 C35 H35B 110.7 ?
H35A C35 H35B 108.8 ?
C37 C36 C35 103(2) ?
C37 C36 H36A 111.1 ?
C35 C36 H36A 111.1 ?
C37 C36 H36B 111.1 ?
C35 C36 H36B 111.1 ?
H36A C36 H36B 109.1 ?
C38 C37 C36 103.9(18) ?
C38 C37 H37A 111.0 ?
C36 C37 H37A 111.0 ?
C38 C37 H37B 111.0 ?
C36 C37 H37B 111.0 ?
H37A C37 H37B 109.0 ?
C37 C38 O3 104.1(13) ?
C37 C38 H38A 110.9 ?
O3 C38 H38A 110.9 ?
C37 C38 H38B 110.9 ?
O3 C38 H38B 110.9 ?
H38A C38 H38B 109.0 ?
O3 C35A C36A 104.4(7) ?
O3 C35A H35C 110.9 ?
C36A C35A H35C 110.9 ?
O3 C35A H35D 110.9 ?
C36A C35A H35D 110.9 ?
H35C C35A H35D 108.9 ?
C37A C36A C35A 106.6(8) ?
C37A C36A H36C 110.4 ?
C35A C36A H36C 110.4 ?
C37A C36A H36D 110.4 ?
C35A C36A H36D 110.4 ?
H36C C36A H36D 108.6 ?
C36A C37A C38A 104.2(8) ?
C36A C37A H37C 110.9 ?
C38A C37A H37C 110.9 ?
C36A C37A H37D 110.9 ?
C38A C37A H37D 110.9 ?
H37C C37A H37D 108.9 ?
O3 C38A C37A 107.4(7) ?
O3 C38A H38C 110.2 ?
C37A C38A H38C 110.2 ?
O3 C38A H38D 110.2 ?
C37A C38A H38D 110.2 ?
H38C C38A H38D 108.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Lu1 C9 2.394(4) y
Lu1 C7 2.482(5) y
Lu1 C2 2.481(5) y
Lu1 C3 2.486(5) y
Lu1 C6 2.505(5) y
Lu1 C8 2.510(5) y
Lu1 C1 2.515(5) y
Lu1 C4 2.560(5) y
Lu1 C5 2.562(5) y
Lu1 Cl1 2.6158(11) y
Cl1 Li1 2.336(8) y
Li1 O1 1.907(9) ?
Li1 O3 1.907(9) ?
Li1 O2 1.922(8) ?
O1 C27A 1.437(15) ?
O1 C30 1.425(11) ?
O1 C27 1.428(9) ?
O1 C30A 1.478(14) ?
O2 C34 1.367(12) ?
O2 C31A 1.400(16) ?
O2 C31 1.486(12) ?
O2 C34A 1.494(15) ?
O3 C35 1.321(18) ?
O3 C35A 1.431(8) ?
O3 C38A 1.436(9) ?
O3 C38 1.473(14) ?
C1 C2 1.379(9) ?
C1 C8 1.412(9) ?
C1 H1A 0.9400 ?
C2 C3 1.375(8) ?
C2 H2A 0.9400 ?
C3 C4 1.396(9) ?
C3 H3A 0.9400 ?
C4 C5 1.371(8) ?
C4 H4A 0.9400 ?
C5 C6 1.364(9) ?
C5 H5A 0.9400 ?
C6 C7 1.411(9) ?
C6 H6A 0.9400 ?
C7 C8 1.390(8) ?
C7 H7A 0.9400 ?
C8 H8A 0.9400 ?
C9 C14 1.403(6) ?
C9 C10 1.426(5) ?
C10 C11 1.398(6) ?
C10 C15 1.488(6) ?
C11 C12 1.377(7) ?
C11 H11A 0.9400 ?
C12 C13 1.375(7) ?
C12 H12A 0.9400 ?
C13 C14 1.400(6) ?
C13 H13A 0.9400 ?
C14 C21 1.498(6) ?
C15 C20 1.388(6) ?
C15 C16 1.403(6) ?
C16 C17 1.378(7) ?
C16 H16A 0.9400 ?
C17 C18 1.358(8) ?
C17 H17A 0.9400 ?
C18 C19 1.385(7) ?
C18 H18A 0.9400 ?
C19 C20 1.373(6) ?
C19 H19A 0.9400 ?
C20 H20A 0.9400 ?
C21 C22 1.382(6) ?
C21 C26 1.384(6) ?
C22 C23 1.379(6) ?
C22 H22A 0.9400 ?
C23 C24 1.378(8) ?
C23 H23A 0.9400 ?
C24 C25 1.362(8) ?
C24 H24A 0.9400 ?
C25 C26 1.394(7) ?
C25 H25A 0.9400 ?
C26 H26A 0.9400 ?
C27 C28 1.539(8) ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C28 C29 1.508(9) ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C29 C30 1.477(8) ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C27A C28A 1.495(10) ?
C27A H27C 0.9800 ?
C27A H27D 0.9800 ?
C28A C29A 1.482(10) ?
C28A H28C 0.9800 ?
C28A H28D 0.9800 ?
C29A C30A 1.473(9) ?
C29A H29C 0.9800 ?
C29A H29D 0.9800 ?
C30A H30C 0.9800 ?
C30A H30D 0.9800 ?
C31 C32 1.486(9) ?
C31 H31A 0.9800 ?
C31 H31B 0.9800 ?
C32 C33 1.467(10) ?
C32 H32A 0.9800 ?
C32 H32B 0.9800 ?
C33 C34 1.469(9) ?
C33 H33A 0.9800 ?
C33 H33B 0.9800 ?
C34 H34A 0.9800 ?
C34 H34B 0.9800 ?
C31A C32A 1.461(9) ?
C31A H31C 0.9800 ?
C31A H31D 0.9800 ?
C32A C33A 1.486(9) ?
C32A H32C 0.9800 ?
C32A H32D 0.9800 ?
C33A C34A 1.482(9) ?
C33A H33C 0.9800 ?
C33A H33D 0.9800 ?
C34A H34C 0.9800 ?
C34A H34D 0.9800 ?
C35 C36 1.481(10) ?
C35 H35A 0.9800 ?
C35 H35B 0.9800 ?
C36 C37 1.470(10) ?
C36 H36A 0.9800 ?
C36 H36B 0.9800 ?
C37 C38 1.470(10) ?
C37 H37A 0.9800 ?
C37 H37B 0.9800 ?
C38 H38A 0.9800 ?
C38 H38B 0.9800 ?
C35A C36A 1.502(8) ?
C35A H35C 0.9800 ?
C35A H35D 0.9800 ?
C36A C37A 1.469(8) ?
C36A H36C 0.9800 ?
C36A H36D 0.9800 ?
C37A C38A 1.475(8) ?
C37A H37C 0.9800 ?
C37A H37D 0.9800 ?
C38A H38C 0.9800 ?
C38A H38D 0.9800 ?
