#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:17:41 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705999.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_7705999
loop_
_publ_author_name
'Valentine, Andrew J.'
'Geer, Ana M.'
'Taylor, Laurence J.'
'Teale, Andrew M.'
'Wood, Katherine E.'
'Williams, Huw E. L.'
'Lewis, William'
'Argent, Stephen P.'
'McMaster, Jonathan'
'Kays, Deborah L.'
_publ_section_title
;
 Structural and electronic studies of substituted m-terphenyl lithium
 complexes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              722
_journal_page_last               728
_journal_paper_doi               10.1039/d0dt03972a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H40 Cl2 Li2, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H47 Cl2 Li2'
_chemical_formula_weight         696.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-06-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.471(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1125(11)
_cell_length_b                   16.8343(14)
_cell_length_c                   19.6420(14)
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.2590
_cell_measurement_theta_min      3.4720
_cell_volume                     3894.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  34.00   1.00   60.00    --  -38.50  38.00  30.00   84
  2  ω    -50.00  34.00   1.00   60.00    --  -38.50  38.00 150.00   84
  3  ω    -50.00  34.00   1.00   60.00    --  -38.50  38.00 -90.00   84
  4  ω      1.00  83.00   1.00   60.00    --   43.32 -99.00  60.00   82
  5  ω     23.00  98.00   1.00   60.00    --   43.32-125.00 -90.00   75
  6  ω     35.00  98.00   1.00  240.00    --  106.13 -45.00  90.00   63
  7  ω     25.00 109.00   1.00  240.00    --  106.13 -95.00  30.00   84
  8  ω     57.00  91.00   1.00  240.00    --  106.13 -30.00   0.00   34
  9  ω     93.00 172.00   1.00  240.00    --  106.13  30.00-150.00   79
 10  ω     99.00 172.00   1.00  240.00    --  106.13 125.00-120.00   73
 11  ω     95.00 156.00   1.00  240.00    --  106.13 125.00  30.00   61
 12  ω     32.00  57.00   1.00  240.00    --  106.13 -30.00 -90.00   25
 13  ω     46.00  92.00   1.00  240.00    --  106.13 -45.00 150.00   46
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1246974000
_diffrn_orient_matrix_UB_12      0.0139070000
_diffrn_orient_matrix_UB_13      -0.0383290000
_diffrn_orient_matrix_UB_21      -0.0333321000
_diffrn_orient_matrix_UB_22      -0.0792592000
_diffrn_orient_matrix_UB_23      0.0289791000
_diffrn_orient_matrix_UB_31      -0.0208515000
_diffrn_orient_matrix_UB_32      0.0436083000
_diffrn_orient_matrix_UB_33      0.0647998000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.806
_diffrn_reflns_theta_min         3.500
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7768
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²+2.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4536
_reflns_number_total             7768
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03972a2.cif
_cod_data_source_block           kewjmb
_cod_depositor_comments
'Adding full bibliography for 7705994--7706001.cif.'
_cod_database_code               7705999
_nottingham_internal_coll_name   KEWJMB
_nottingham_internal_coll_number 16697
_nottingham_internal_coll_client KEW/JM
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '240.00, 60.00'
_nottingham_internal_coll_frame_width 1.00
_nottingham_internal_coll_user   pcxav1
_nottingham_internal_coll_date   22/11/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'SN, XDA 017-09'
_nottingham_internal_process_date 25/11/2016
_nottingham_internal_process_user pcxav1
_nottingham_internal_solution_date 06/12/16
_nottingham_internal_solution_user pcxav1
_nottingham_internal_refinement_date 06/12/16
_nottingham_internal_refinement_user pczwl/pcxav1
_nottingham_internal_self_archive_date 06/12/16
_nottingham_internal_self_validation_date 06/12/16
_nottingham_internal_self_validation_user pcxav1
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C22 H20 Cl Li'
_chemical_oxdiff_usercomment
'KEWJMB#16697 SN-1096 IN FOMBLIN FILM ON MICROMOUNT FOR KEW/JM'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C45 \\sim C50-C48 \\sim C48-C49 \\sim C46-C47 \\sim C48-C47
 with sigma of 0.02
 C45-C47 \\sim C46-C48 \\sim C47-C49 \\sim C47-C50 \\sim C49-C50
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C45, C46, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C45(0.5) H45a(0.5) H45b(0.5) H45c(0.5) C46(0.5) H46a(0.5)
 H46b(0.5) C47(0.5) H47a(0.5) H47b(0.5) C48(0.5) H48(0.5) C49(0.5) H49a(0.5)
 H49b(0.5) H49c(0.5) C50(0.5) H50a(0.5) H50b(0.5) H50c(0.5)
6.a Ternary CH refined with riding coordinates:
 C48(H48)
6.b Secondary CH2 refined with riding coordinates:
 C46(H46a,H46b), C47(H47a,H47b)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C19(H19),
 C25(H25), C27(H27), C31(H31), C32(H32), C33(H33), C39(H39), C40(H40), C41(H41)
6.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C35(H35a,H35b,H35c), C36(H36a,H36b,H36c), C43(H43a,H43b,H43c), C44(H44a,
 H44b,H44c), C45(H45a,H45b,H45c), C49(H49a,H49b,H49c), C50(H50a,H50b,H50c)
;
_olex2_date_sample_data_collection 2016-11-22
_olex2_date_sample_submission    2016-11-21
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_original_sample_id KEWJMB
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.756
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.29190(12) 0.22473(8) 0.44144(6) 0.0924(4) Uani 1 1 d . . . . .
Cl2 Cl 0.25819(11) 0.81793(7) 0.02811(5) 0.0719(3) Uani 1 1 d . . . . .
C1 C 0.2936(3) 0.41846(19) 0.27828(15) 0.0375(7) Uani 1 1 d . . . . .
C2 C 0.3795(3) 0.4116(2) 0.34057(16) 0.0412(8) Uani 1 1 d . . . . .
C3 C 0.3803(4) 0.3524(2) 0.39027(17) 0.0551(10) Uani 1 1 d . . . . .
H3 H 0.439948 0.349544 0.431300 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2928(4) 0.2981(2) 0.37871(19) 0.0557(10) Uani 1 1 d . . . . .
C5 C 0.2061(3) 0.3003(2) 0.31879(18) 0.0518(9) Uani 1 1 d . . . . .
H5 H 0.146291 0.262493 0.311523 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2086(3) 0.3591(2) 0.26943(17) 0.0434(8) Uani 1 1 d . . . . .
C7 C 0.4790(3) 0.4683(2) 0.35350(17) 0.0491(9) Uani 1 1 d . . . . .
C8 C 0.4765(4) 0.5398(3) 0.39047(19) 0.0637(11) Uani 1 1 d . . . . .
C9 C 0.5709(5) 0.5911(3) 0.4011(2) 0.0798(15) Uani 1 1 d . . . . .
H9 H 0.570369 0.639515 0.425864 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6637(5) 0.5710(4) 0.3757(3) 0.0885(16) Uani 1 1 d . . . . .
H10 H 0.726963 0.605952 0.383057 0.106 Uiso 1 1 calc R U . . .
C11 C 0.6664(4) 0.5023(3) 0.3401(3) 0.0840(15) Uani 1 1 d . . . . .
H11 H 0.731747 0.489429 0.323382 0.101 Uiso 1 1 calc R U . . .
C12 C 0.5740(3) 0.4499(3) 0.3279(2) 0.0597(10) Uani 1 1 d . . . . .
C13 C 0.3770(5) 0.5574(3) 0.4211(3) 0.0890(17) Uani 1 1 d . . . . .
H13A H 0.306723 0.552266 0.384698 0.133 Uiso 1 1 calc R U . . .
H13B H 0.383404 0.611630 0.439702 0.133 Uiso 1 1 calc R U . . .
H13C H 0.375833 0.519741 0.458995 0.133 Uiso 1 1 calc R U . . .
C14 C 0.5809(4) 0.3732(3) 0.2901(3) 0.0739(13) Uani 1 1 d . . . . .
H14A H 0.569452 0.328611 0.319778 0.111 Uiso 1 1 calc R U . . .
H14B H 0.655771 0.368691 0.279466 0.111 Uiso 1 1 calc R U . . .
H14C H 0.521976 0.372311 0.246439 0.111 Uiso 1 1 calc R U . . .
C15 C 0.1175(3) 0.3576(2) 0.20274(17) 0.0438(8) Uani 1 1 d . . . . .
C16 C 0.1455(3) 0.3314(2) 0.14057(17) 0.0503(9) Uani 1 1 d . . . . .
C17 C 0.0615(4) 0.3317(3) 0.07840(19) 0.0599(11) Uani 1 1 d . . . . .
H17 H 0.079678 0.313990 0.036408 0.072 Uiso 1 1 calc R U . . .
C18 C -0.0472(4) 0.3571(3) 0.0766(2) 0.0663(12) Uani 1 1 d . . . . .
H18 H -0.103021 0.357630 0.033678 0.080 Uiso 1 1 calc R U . . .
C19 C -0.0743(3) 0.3817(3) 0.1372(2) 0.0675(12) Uani 1 1 d . . . . .
H19 H -0.149211 0.399660 0.135561 0.081 Uiso 1 1 calc R U . . .
C20 C 0.0054(3) 0.3811(2) 0.2014(2) 0.0525(9) Uani 1 1 d . . . . .
C21 C 0.2624(4) 0.2999(3) 0.14154(19) 0.0632(11) Uani 1 1 d . . . . .
H21A H 0.317119 0.343714 0.149874 0.095 Uiso 1 1 calc R U . . .
H21B H 0.262098 0.274964 0.096390 0.095 Uiso 1 1 calc R U . . .
H21C H 0.283992 0.260412 0.178972 0.095 Uiso 1 1 calc R U . . .
C22 C -0.0291(4) 0.4023(3) 0.2678(2) 0.0674(12) Uani 1 1 d . . . . .
H22A H -0.030259 0.354262 0.295740 0.101 Uiso 1 1 calc R U . . .
H22B H -0.104939 0.426263 0.256299 0.101 Uiso 1 1 calc R U . . .
H22C H 0.025387 0.440333 0.294628 0.101 Uiso 1 1 calc R U . . .
C23 C 0.2763(3) 0.59530(19) 0.16483(15) 0.0348(7) Uani 1 1 d . . . . .
C24 C 0.3484(3) 0.6073(2) 0.11825(15) 0.0381(7) Uani 1 1 d . . . . .
C25 C 0.3440(3) 0.6752(2) 0.07681(16) 0.0442(8) Uani 1 1 d . . . . .
H25 H 0.395055 0.681498 0.047090 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2648(3) 0.7328(2) 0.07961(16) 0.0464(8) Uani 1 1 d . . . . .
C27 C 0.1911(3) 0.7252(2) 0.12370(16) 0.0435(8) Uani 1 1 d . . . . .
H27 H 0.136751 0.765362 0.125558 0.052 Uiso 1 1 calc R U . . .
C28 C 0.1984(3) 0.65762(18) 0.16509(15) 0.0346(7) Uani 1 1 d . . . . .
C29 C 0.4342(3) 0.5449(2) 0.11350(16) 0.0384(7) Uani 1 1 d . . . . .
C30 C 0.5466(3) 0.5535(2) 0.15128(19) 0.0505(9) Uani 1 1 d . . . . .
C31 C 0.6239(3) 0.4939(3) 0.1464(2) 0.0641(11) Uani 1 1 d . . . . .
H31 H 0.700420 0.498750 0.172063 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5913(3) 0.4278(3) 0.1050(2) 0.0624(11) Uani 1 1 d . . . . .
H32 H 0.645175 0.387536 0.102535 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4817(3) 0.4202(2) 0.0677(2) 0.0530(9) Uani 1 1 d . . . . .
H33 H 0.459904 0.374750 0.039108 0.064 Uiso 1 1 calc R U . . .
C34 C 0.4017(3) 0.4783(2) 0.07104(17) 0.0440(8) Uani 1 1 d . . . . .
C35 C 0.5835(3) 0.6271(3) 0.1958(2) 0.0677(12) Uani 1 1 d . . . . .
H35A H 0.574095 0.674176 0.165562 0.102 Uiso 1 1 calc R U . . .
H35B H 0.663465 0.621851 0.220290 0.102 Uiso 1 1 calc R U . . .
H35C H 0.536802 0.632748 0.230043 0.102 Uiso 1 1 calc R U . . .
C36 C 0.2811(3) 0.4707(2) 0.02742(19) 0.0551(10) Uani 1 1 d . . . . .
H36A H 0.229344 0.461911 0.058332 0.083 Uiso 1 1 calc R U . . .
H36B H 0.276379 0.425638 -0.004740 0.083 Uiso 1 1 calc R U . . .
H36C H 0.259614 0.519553 0.000487 0.083 Uiso 1 1 calc R U . . .
C37 C 0.1162(3) 0.64951(19) 0.21137(15) 0.0360(7) Uani 1 1 d . . . . .
C38 C 0.0112(3) 0.6132(2) 0.18549(18) 0.0453(8) Uani 1 1 d . . . . .
C39 C -0.0645(3) 0.6049(3) 0.2295(2) 0.0617(11) Uani 1 1 d . . . . .
H39 H -0.136123 0.580286 0.212287 0.074 Uiso 1 1 calc R U . . .
C40 C -0.0353(4) 0.6325(3) 0.2975(2) 0.0634(11) Uani 1 1 d . . . . .
H40 H -0.086817 0.626495 0.326894 0.076 Uiso 1 1 calc R U . . .
C41 C 0.0671(4) 0.6684(2) 0.3227(2) 0.0590(11) Uani 1 1 d . . . . .
H41 H 0.085646 0.687292 0.369593 0.071 Uiso 1 1 calc R U . . .
C42 C 0.1454(3) 0.6779(2) 0.28082(17) 0.0477(9) Uani 1 1 d . . . . .
C43 C -0.0226(4) 0.5851(3) 0.1105(2) 0.0701(12) Uani 1 1 d . . . . .
H43A H -0.030457 0.631000 0.078997 0.105 Uiso 1 1 calc R U . . .
H43B H -0.095116 0.556785 0.102706 0.105 Uiso 1 1 calc R U . . .
H43C H 0.035942 0.549354 0.101029 0.105 Uiso 1 1 calc R U . . .
C44 C 0.2552(4) 0.7202(3) 0.3084(2) 0.0708(13) Uani 1 1 d . . . . .
H44A H 0.318166 0.686833 0.301860 0.106 Uiso 1 1 calc R U . . .
H44B H 0.263967 0.731101 0.358435 0.106 Uiso 1 1 calc R U . . .
H44C H 0.255295 0.770348 0.283164 0.106 Uiso 1 1 calc R U . . .
Li1 Li 0.3835(5) 0.5053(4) 0.2282(3) 0.0484(14) Uani 1 1 d . . . . .
Li2 Li 0.1877(5) 0.5048(4) 0.2107(3) 0.0466(14) Uani 1 1 d . . . . .
C45 C -0.0953(12) 0.6259(8) 0.5322(6) 0.110(4) Uani 0.5 1 d D U P A -1
H45A H -0.042431 0.630034 0.578132 0.166 Uiso 0.5 1 calc R U P A -1
H45B H -0.168314 0.605333 0.537891 0.166 Uiso 0.5 1 calc R U P A -1
H45C H -0.106439 0.678461 0.510268 0.166 Uiso 0.5 1 calc R U P A -1
C46 C -0.0491(12) 0.5724(7) 0.4883(6) 0.113(3) Uani 0.5 1 d D U P A -1
H46A H 0.018625 0.597578 0.477442 0.136 Uiso 0.5 1 calc R U P A -1
H46B H -0.106093 0.565472 0.443507 0.136 Uiso 0.5 1 calc R U P A -1
C47 C -0.0159(11) 0.4914(6) 0.5192(5) 0.104(3) Uani 0.5 1 d D U P A -1
H47A H -0.081830 0.465121 0.531395 0.125 Uiso 0.5 1 calc R U P A -1
H47B H 0.045467 0.496211 0.562211 0.125 Uiso 0.5 1 calc R U P A -1
C48 C 0.0257(9) 0.4421(6) 0.4631(6) 0.098(3) Uani 0.5 1 d D U P A -1
H48 H -0.035356 0.440099 0.418972 0.118 Uiso 0.5 1 calc R U P A -1
C49 C 0.0528(8) 0.3580(5) 0.4911(5) 0.067(2) Uani 0.5 1 d D U P A -1
H49A H 0.117483 0.359491 0.531708 0.100 Uiso 0.5 1 calc R U P A -1
H49B H 0.071707 0.324682 0.454460 0.100 Uiso 0.5 1 calc R U P A -1
H49C H -0.013421 0.335773 0.505013 0.100 Uiso 0.5 1 calc R U P A -1
C50 C 0.1286(8) 0.4807(7) 0.4489(6) 0.101(3) Uani 0.5 1 d D U P A -1
H50A H 0.183981 0.489951 0.493219 0.151 Uiso 0.5 1 calc R U P A -1
H50B H 0.107407 0.531525 0.425124 0.151 Uiso 0.5 1 calc R U P A -1
H50C H 0.162074 0.446034 0.419017 0.151 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -9 4 0.0443
3 -5 -11 0.0901
5 -7 -6 0.0705
-5 7 6 0.0391
7 2 -6 0.0564
2 0 11 0.0965
-6 6 -2 0.0779
3 -10 -3 0.0684
6 7 -4 0.0527
-6 5 8 0.0214
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
C2 C1 C6 114.6(3) . . ?
C2 C1 Li1 95.8(3) . . ?
C2 C1 Li2 142.5(3) . . ?
C6 C1 Li1 147.1(3) . . ?
C6 C1 Li2 95.0(3) . . ?
Li2 C1 Li1 64.1(2) . . ?
C1 C2 C7 119.4(3) . . ?
C3 C2 C1 123.2(3) . . ?
C3 C2 C7 117.3(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 Cl1 119.0(3) . . ?
C3 C4 C5 121.7(3) . . ?
C5 C4 Cl1 119.4(3) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C15 118.9(3) . . ?
C5 C6 C1 123.3(3) . . ?
C5 C6 C15 117.7(3) . . ?
C2 C7 Li1 80.0(2) . . ?
C8 C7 C2 120.9(4) . . ?
C8 C7 Li1 103.3(3) . . ?
C12 C7 C2 119.4(3) . . ?
C12 C7 C8 119.6(4) . . ?
C12 C7 Li1 86.2(3) . . ?
C7 C8 C13 119.5(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 C13 121.4(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(5) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 119.5(4) . . ?
C7 C12 C14 121.0(4) . . ?
C11 C12 C14 119.5(4) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C15 Li2 76.7(2) . . ?
C16 C15 C6 118.9(3) . . ?
C16 C15 Li2 102.0(3) . . ?
C20 C15 C6 121.3(3) . . ?
C20 C15 C16 119.7(3) . . ?
C20 C15 Li2 91.9(3) . . ?
C15 C16 C21 120.9(3) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C21 120.2(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.8(4) . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C22 120.8(3) . . ?
C19 C20 C15 118.6(4) . . ?
C19 C20 C22 120.5(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Li1 95.3(3) . . ?
C24 C23 Li2 143.5(3) . . ?
C28 C23 C24 114.1(3) . . ?
C28 C23 Li1 145.3(3) . . ?
C28 C23 Li2 97.2(3) . . ?
Li2 C23 Li1 64.1(2) . . ?
C23 C24 C29 118.7(3) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 C29 118.1(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 Cl2 119.6(3) . . ?
C25 C26 C27 121.1(3) . . ?
C27 C26 Cl2 119.2(3) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C23 C28 C37 118.2(3) . . ?
C27 C28 C23 123.9(3) . . ?
C27 C28 C37 117.9(3) . . ?
C24 C29 Li1 79.4(2) . . ?
C30 C29 C24 119.9(3) . . ?
C30 C29 C34 120.3(3) . . ?
C30 C29 Li1 87.9(2) . . ?
C34 C29 C24 119.8(3) . . ?
C34 C29 Li1 103.0(3) . . ?
C29 C30 C35 120.6(3) . . ?
C31 C30 C29 118.5(3) . . ?
C31 C30 C35 120.9(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C36 120.3(3) . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 C36 120.3(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C37 Li2 79.2(2) . . ?
C38 C37 C28 119.7(3) . . ?
C38 C37 C42 120.1(3) . . ?
C38 C37 Li2 82.1(2) . . ?
C42 C37 C28 120.2(3) . . ?
C42 C37 Li2 108.3(3) . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 C43 120.6(3) . . ?
C37 C38 Li2 67.9(2) . . ?
C39 C38 C43 120.1(4) . . ?
C39 C38 Li2 114.4(3) . . ?
C43 C38 Li2 89.5(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C44 120.9(3) . . ?
C41 C42 C37 118.6(3) . . ?
C41 C42 C44 120.5(3) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1 Li1 C7 64.09(19) . . ?
C1 Li1 C29 144.7(3) . . ?
C7 Li1 C29 140.2(3) . . ?
C23 Li1 C1 115.3(3) . . ?
C23 Li1 C7 142.9(3) . . ?
C23 Li1 C29 63.27(18) . . ?
C1 Li2 C15 62.64(19) . . ?
C1 Li2 C23 116.3(3) . . ?
C1 Li2 C37 141.0(3) . . ?
C1 Li2 C38 150.7(3) . . ?
C15 Li2 C38 112.8(2) . . ?
C23 Li2 C15 145.5(3) . . ?
C23 Li2 C37 62.62(19) . . ?
C23 Li2 C38 84.2(2) . . ?
C37 Li2 C15 142.1(3) . . ?
C37 Li2 C38 30.00(12) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C45 C46 H46A 108.5 . . ?
C45 C46 H46B 108.5 . . ?
C45 C46 C47 115.3(10) . . ?
H46A C46 H46B 107.5 . . ?
C47 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
C46 C47 C48 107.3(7) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
C47 C48 H48 109.6 . . ?
C49 C48 C47 108.5(7) . . ?
C49 C48 H48 109.6 . . ?
C50 C48 C47 108.8(8) . . ?
C50 C48 H48 109.6 . . ?
C50 C48 C49 110.7(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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
Cl1 C4 1.747(4) . ?
Cl2 C26 1.745(3) . ?
C1 C2 1.414(5) . ?
C1 C6 1.417(5) . ?
C1 Li1 2.188(7) . ?
C1 Li2 2.174(6) . ?
C2 C3 1.394(5) . ?
C2 C7 1.512(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(6) . ?
C4 C5 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C6 C15 1.503(5) . ?
C7 C8 1.409(5) . ?
C7 C12 1.394(5) . ?
C7 Li1 2.540(7) . ?
C8 C9 1.409(7) . ?
C8 C13 1.496(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.356(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(6) . ?
C12 C14 1.501(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.412(5) . ?
C15 C20 1.408(5) . ?
C15 Li2 2.612(7) . ?
C16 C17 1.395(5) . ?
C16 C21 1.509(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(5) . ?
C20 C22 1.502(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.420(4) . ?
C23 C28 1.411(4) . ?
C23 Li1 2.186(7) . ?
C23 Li2 2.177(6) . ?
C24 C25 1.397(5) . ?
C24 C29 1.495(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(5) . ?
C26 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 C37 1.502(4) . ?
C29 C30 1.398(5) . ?
C29 C34 1.399(5) . ?
C29 Li1 2.558(6) . ?
C30 C31 1.391(5) . ?
C30 C35 1.522(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.365(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(5) . ?
C34 C36 1.517(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.396(5) . ?
C37 C42 1.410(4) . ?
C37 Li2 2.587(7) . ?
C38 C39 1.405(5) . ?
C38 C43 1.510(5) . ?
C38 Li2 2.766(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.364(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.402(5) . ?
C42 C44 1.494(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.446(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.509(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.555(11) . ?
C48 H48 1.0000 . ?
C48 C49 1.526(11) . ?
C48 C50 1.488(11) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C4 C5 C6 -179.9(3) . . . . ?
Cl2 C26 C27 C28 -179.1(3) . . . . ?
C1 C2 C3 C4 -0.5(6) . . . . ?
C1 C2 C7 C8 91.9(4) . . . . ?
C1 C2 C7 C12 -87.6(4) . . . . ?
C1 C2 C7 Li1 -7.8(3) . . . . ?
C1 C6 C15 C16 73.2(4) . . . . ?
C1 C6 C15 C20 -107.3(4) . . . . ?
C1 C6 C15 Li2 -23.3(3) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
C2 C1 C6 C15 -175.9(3) . . . . ?
C2 C3 C4 Cl1 -179.0(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C2 C7 C8 C9 -179.8(4) . . . . ?
C2 C7 C8 C13 3.8(6) . . . . ?
C2 C7 C12 C11 -179.7(4) . . . . ?
C2 C7 C12 C14 -2.3(6) . . . . ?
C3 C2 C7 C8 -90.8(4) . . . . ?
C3 C2 C7 C12 89.7(4) . . . . ?
C3 C2 C7 Li1 169.6(3) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C5 C6 C1 -1.9(6) . . . . ?
C4 C5 C6 C15 176.4(3) . . . . ?
C5 C6 C15 C16 -105.2(4) . . . . ?
C5 C6 C15 C20 74.2(5) . . . . ?
C5 C6 C15 Li2 158.2(3) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C6 C1 C2 C7 176.0(3) . . . . ?
C6 C15 C16 C17 -178.6(3) . . . . ?
C6 C15 C16 C21 4.3(5) . . . . ?
C6 C15 C20 C19 177.3(4) . . . . ?
C6 C15 C20 C22 -4.9(6) . . . . ?
C7 C2 C3 C4 -177.8(3) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C7 C12 C11 0.9(6) . . . . ?
C8 C7 C12 C14 178.2(4) . . . . ?
C8 C9 C10 C11 0.0(8) . . . . ?
C9 C10 C11 C12 0.5(8) . . . . ?
C10 C11 C12 C7 -1.0(7) . . . . ?
C10 C11 C12 C14 -178.4(5) . . . . ?
C12 C7 C8 C9 -0.3(6) . . . . ?
C12 C7 C8 C13 -176.8(4) . . . . ?
C13 C8 C9 C10 176.3(5) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C15 C20 C19 -3.3(6) . . . . ?
C16 C15 C20 C22 174.5(4) . . . . ?
C16 C17 C18 C19 -0.9(7) . . . . ?
C17 C18 C19 C20 -0.6(7) . . . . ?
C18 C19 C20 C15 2.6(7) . . . . ?
C18 C19 C20 C22 -175.2(4) . . . . ?
C20 C15 C16 C17 1.9(5) . . . . ?
C20 C15 C16 C21 -175.2(4) . . . . ?
C21 C16 C17 C18 177.3(4) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C23 C24 C29 C30 -97.8(4) . . . . ?
C23 C24 C29 C34 82.5(4) . . . . ?
C23 C24 C29 Li1 -16.4(3) . . . . ?
C23 C28 C37 C38 -89.4(4) . . . . ?
C23 C28 C37 C42 90.1(4) . . . . ?
C23 C28 C37 Li2 -15.0(3) . . . . ?
C24 C23 C28 C27 0.2(5) . . . . ?
C24 C23 C28 C37 178.5(3) . . . . ?
C24 C25 C26 Cl2 -180.0(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C24 C29 C30 C31 179.2(3) . . . . ?
C24 C29 C30 C35 -1.7(5) . . . . ?
C24 C29 C34 C33 -179.2(3) . . . . ?
C24 C29 C34 C36 2.6(5) . . . . ?
C25 C24 C29 C30 81.7(4) . . . . ?
C25 C24 C29 C34 -98.0(4) . . . . ?
C25 C24 C29 Li1 163.0(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C23 -0.5(5) . . . . ?
C26 C27 C28 C37 -178.7(3) . . . . ?
C27 C28 C37 C38 88.9(4) . . . . ?
C27 C28 C37 C42 -91.6(4) . . . . ?
C27 C28 C37 Li2 163.3(3) . . . . ?
C28 C23 C24 C25 0.7(5) . . . . ?
C28 C23 C24 C29 -179.8(3) . . . . ?
C28 C37 C38 C39 179.2(3) . . . . ?
C28 C37 C38 C43 -2.6(5) . . . . ?
C28 C37 C38 Li2 72.8(3) . . . . ?
C28 C37 C42 C41 -179.2(3) . . . . ?
C28 C37 C42 C44 3.3(5) . . . . ?
C29 C24 C25 C26 179.1(3) . . . . ?
C29 C30 C31 C32 0.4(6) . . . . ?
C30 C29 C34 C33 1.0(5) . . . . ?
C30 C29 C34 C36 -177.2(3) . . . . ?
C30 C31 C32 C33 0.3(7) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C32 C33 C34 C29 -0.3(6) . . . . ?
C32 C33 C34 C36 177.9(4) . . . . ?
C34 C29 C30 C31 -1.1(5) . . . . ?
C34 C29 C30 C35 178.0(3) . . . . ?
C35 C30 C31 C32 -178.7(4) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C37 C42 C41 0.2(5) . . . . ?
C38 C37 C42 C44 -177.2(4) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C40 C41 C42 C37 0.1(6) . . . . ?
C40 C41 C42 C44 177.5(4) . . . . ?
C42 C37 C38 C39 -0.3(5) . . . . ?
C42 C37 C38 C43 177.9(4) . . . . ?
C42 C37 C38 Li2 -106.7(3) . . . . ?
C43 C38 C39 C40 -178.2(4) . . . . ?
Li1 C1 C2 C3 -168.2(3) . . . . ?
Li1 C1 C2 C7 8.9(4) . . . . ?
Li1 C1 C6 C5 158.2(5) . . . . ?
Li1 C1 C6 C15 -20.2(7) . . . . ?
Li1 C7 C8 C9 -93.5(4) . . . . ?
Li1 C7 C8 C13 90.0(4) . . . . ?
Li1 C7 C12 C11 104.0(4) . . . . ?
Li1 C7 C12 C14 -78.6(4) . . . . ?
Li1 C23 C24 C25 -160.3(3) . . . . ?
Li1 C23 C24 C29 19.1(3) . . . . ?
Li1 C23 C28 C27 145.7(4) . . . . ?
Li1 C23 C28 C37 -36.1(6) . . . . ?
Li1 C29 C30 C31 102.7(4) . . . . ?
Li1 C29 C30 C35 -78.2(4) . . . . ?
Li1 C29 C34 C33 -94.2(3) . . . . ?
Li1 C29 C34 C36 87.6(4) . . . . ?
Li2 C1 C2 C3 137.9(4) . . . . ?
Li2 C1 C2 C7 -45.0(6) . . . . ?
Li2 C1 C6 C5 -154.0(3) . . . . ?
Li2 C1 C6 C15 27.7(4) . . . . ?
Li2 C15 C16 C17 -97.3(4) . . . . ?
Li2 C15 C16 C21 85.5(4) . . . . ?
Li2 C15 C20 C19 101.7(4) . . . . ?
Li2 C15 C20 C22 -80.5(4) . . . . ?
Li2 C23 C24 C25 147.3(4) . . . . ?
Li2 C23 C24 C29 -33.2(6) . . . . ?
Li2 C23 C28 C27 -160.5(3) . . . . ?
Li2 C23 C28 C37 17.7(3) . . . . ?
Li2 C37 C38 C39 106.4(4) . . . . ?
Li2 C37 C38 C43 -75.4(4) . . . . ?
Li2 C37 C42 C41 -91.2(4) . . . . ?
Li2 C37 C42 C44 91.3(4) . . . . ?
Li2 C38 C39 C40 77.3(5) . . . . ?
C45 C46 C47 C48 177.3(12) . . . . ?
C46 C47 C48 C49 -176.4(10) . . . . ?
C46 C47 C48 C50 63.0(13) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9935 -9.0045 4.0007 0.3441 0.9961 -0.0293
3.0081 -5.0106 -11.0022 -0.0231 -0.0220 -0.9942
5.0081 -7.0026 -6.0019 -0.4918 0.2142 -0.7987
-5.0081 7.0026 6.0019 0.4918 -0.2142 0.7987
7.0003 2.0027 -6.0017 -0.6150 -0.5660 -0.4475
1.9962 0.0158 11.0011 -0.6704 0.2510 0.6719
-6.0045 5.9914 -1.9990 0.9087 -0.3327 0.2569
3.0097 -10.0025 -3.0015 -0.3994 0.6055 -0.6934
5.9953 7.0052 -4.0009 -0.4968 -0.8710 -0.0788
-6.0071 5.0031 8.0022 0.5119 0.0356 0.8620
