#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:17:41 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261687 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706000.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_7706000
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         'C52 H58 Li2'
_chemical_formula_sum            'C52 H58 Li2'
_chemical_formula_weight         696.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-02
_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                113.742(6)
_cell_angle_beta                 101.077(4)
_cell_angle_gamma                104.484(4)
_cell_formula_units_Z            2
_cell_length_a                   11.9982(4)
_cell_length_b                   15.2538(10)
_cell_length_c                   15.4697(9)
_cell_measurement_reflns_used    8513
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.4270
_cell_measurement_theta_min      4.1310
_cell_volume                     2368.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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 (Sheldrick, 2015)'
_diffrn_ambient_environment      'N2 gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00 178.00   1.00    6.00    --  106.13  15.00 120.00  117
  2  ω     79.00 119.00   1.00    6.00    --  106.13-125.00 -30.00   40
  3  ω     62.00  97.00   1.00    6.00    --  106.13 -45.00 -60.00   35
  4  ω     50.00  83.00   1.00    6.00    --  106.13 -30.00 -90.00   33
  5  ω     94.00 177.00   1.00    6.00    --  106.13  30.00-180.00   83
  6  ω     66.00  96.00   1.00    1.50    --   43.22-125.00-180.00   30
  7  ω     52.00  83.00   1.00    6.00    --  106.13 -30.00-180.00   31
  8  ω     28.00  97.00   1.00    6.00    --  106.13 -95.00 -30.00   69
  9  ω     62.00  89.00   1.00    6.00    --  106.13 -30.00  30.00   27
 10  ω     35.00 100.00   1.00    6.00    --  106.13 -95.00  90.00   65
 11  ω     74.00 104.00   1.00    6.00    --  106.13 -95.00 150.00   30
 12  ω     54.00 119.00   1.00    6.00    --  106.13-125.00  90.00   65
 13  ω     44.00 129.00   1.00    6.00    --  106.13 -77.00 150.00   85
 14  ω     31.00  82.00   1.00    6.00    --  106.13 -30.00 150.00   51
 15  ω     30.00  60.00   1.00    6.00    --  106.13 -95.00 150.00   30
 16  ω     23.00  88.00   1.00    1.50    --   43.22-125.00  90.00   65
 17  ω     35.00  73.00   1.00    6.00    --  106.13-125.00 -30.00   38
 18  ω    -71.00  39.00   1.00    1.50    --  -38.50  19.00 -90.00  110
 19  ω    -47.00  34.00   1.00    1.50    --  -38.50  38.00 -30.00   81
 20  ω    -97.00 -16.00   1.00    1.50    --  -38.50 -38.00  90.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, 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      0.0067976000
_diffrn_orient_matrix_UB_12      0.0744820000
_diffrn_orient_matrix_UB_13      -0.0444159000
_diffrn_orient_matrix_UB_21      0.0064710000
_diffrn_orient_matrix_UB_22      -0.0812732000
_diffrn_orient_matrix_UB_23      -0.0964810000
_diffrn_orient_matrix_UB_31      -0.1401907000
_diffrn_orient_matrix_UB_32      -0.0434283000
_diffrn_orient_matrix_UB_33      -0.0447762000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18068
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.363
_diffrn_reflns_theta_min         3.307
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (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    0.977
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.615
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_min          0.219
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         9359
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0484
_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)+(0.0752P)²+0.4271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8068
_reflns_number_total             9359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03972a2.cif
_cod_data_source_block           liajvb_sq
_cod_depositor_comments
'Adding full bibliography for 7705994--7706001.cif.'
_cod_original_cell_volume        2368.3(2)
_cod_database_code               7706000
_nottingham_internal_coll_name   LIAJVB
_nottingham_internal_coll_number 15492
_nottingham_internal_coll_client AJV/DLK
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 6.00, 1.50'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pcxav1
_nottingham_internal_coll_date   21/01/2016
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'SN, XDA 017/09'
_nottingham_internal_process_date 14/03/2016
_nottingham_internal_process_user pcxav1
_nottingham_internal_solution_date 14/03/2016
_nottingham_internal_solution_user pcxav1
_nottingham_internal_refinement_date 29/04/2020
_nottingham_internal_refinement_user pcxav1/pczlt/pczspa
_nottingham_internal_validation_date 29/04/2020
_nottingham_internal_validation_user pczspa
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H58 Li2'
_chemical_oxdiff_usercomment
'LIAJVB #15492 SN-831 IN FOMBLIN FILM ON MICROMOUNT FOR AJV/DLK'
_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.
;
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.791
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C49A-C26 \\sim C49B-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C49A \\sim C50A \\sim C51A \\sim C52A \\sim C49B \\sim C50B \\sim C51B \\sim
C52B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
Uanis(C49A) = Uanis(C49B)
Uanis(C52A) = Uanis(C52B)
4. Rigid body (RIGU) restrains
 C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49A, C50A, C51A, C52A, C49B, C50B, C51B, C52B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C49A, C52A, C50A, C51A} sigma for 1-2: 0.02, 1-3: 0.04
{C49A, C52A, C51A, C50A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C49A, C50A, C51A, C52A}
{C49A, C50A, C51A, C52A} sigma for 1-2: 0.02, 1-3: 0.04
{C49A, C52A, C50A, C51A} sigma for 1-2: 0.02, 1-3: 0.04
{C49A, C52A, C51A, C50A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C49B, C50B, C51B, C52B}
6. Others
 Sof(C49B)=Sof(C50B)=Sof(H50d)=Sof(H50e)=Sof(H50f)=Sof(C51B)=Sof(H51d)=
 Sof(H51e)=Sof(H51f)=Sof(C52B)=Sof(H52d)=Sof(H52e)=Sof(H52f)=1-FVAR(1)
 Sof(C49A)=Sof(C50A)=Sof(H50a)=Sof(H50b)=Sof(H50c)=Sof(C51A)=Sof(H51a)=
 Sof(H51b)=Sof(H51c)=Sof(C52A)=Sof(H52a)=Sof(H52b)=Sof(H52c)=FVAR(1)
7.a 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)
7.b 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), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c),
 C50A(H50a,H50b,H50c), C51A(H51a,H51b,H51c), C52A(H52a,H52b,H52c), C50B(H50d,
 H50e,H50f), C51B(H51d,H51e,H51f), C52B(H52d,H52e,H52f)
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.563
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.30847(10) 0.26614(9) 0.55388(9) 0.0296(2) Uani 1 1 d . . . . .
C2 C 0.39361(10) 0.22129(9) 0.57398(9) 0.0303(2) Uani 1 1 d . . . . .
C3 C 0.41924(11) 0.14791(10) 0.49972(9) 0.0337(3) Uani 1 1 d . . . . .
H3 H 0.477326 0.120903 0.518564 0.040 Uiso 1 1 calc R U . . .
C4 C 0.36173(11) 0.11303(9) 0.39829(9) 0.0337(3) Uani 1 1 d . . . . .
C5 C 0.27783(11) 0.15582(9) 0.37537(9) 0.0325(3) Uani 1 1 d . . . . .
H5 H 0.236698 0.134416 0.307270 0.039 Uiso 1 1 calc R U . . .
C6 C 0.25289(10) 0.22982(9) 0.45074(9) 0.0298(2) Uani 1 1 d . . . . .
C7 C 0.46724(11) 0.25899(10) 0.68036(9) 0.0330(3) Uani 1 1 d . . . . .
C8 C 0.42255(13) 0.21621(11) 0.73808(10) 0.0391(3) Uani 1 1 d . . . . .
C9 C 0.49429(15) 0.25365(13) 0.83664(11) 0.0486(4) Uani 1 1 d . . . . .
H9 H 0.464382 0.225771 0.876226 0.058 Uiso 1 1 calc R U . . .
C10 C 0.60764(15) 0.33021(15) 0.87775(11) 0.0536(4) Uani 1 1 d . . . . .
H10 H 0.655260 0.354903 0.945143 0.064 Uiso 1 1 calc R U . . .
C11 C 0.65188(14) 0.37098(14) 0.82073(11) 0.0522(4) Uani 1 1 d . . . . .
H11 H 0.730737 0.423048 0.849086 0.063 Uiso 1 1 calc R U . . .
C12 C 0.58272(12) 0.33700(12) 0.72213(10) 0.0412(3) Uani 1 1 d . . . . .
C13 C 0.30214(15) 0.12873(12) 0.69191(13) 0.0493(3) Uani 1 1 d . . . . .
H13A H 0.238606 0.148626 0.663524 0.074 Uiso 1 1 calc R U . . .
H13B H 0.282089 0.111913 0.743229 0.074 Uiso 1 1 calc R U . . .
H13C H 0.307042 0.068488 0.638812 0.074 Uiso 1 1 calc R U . . .
C14 C 0.63282(14) 0.38170(15) 0.66045(12) 0.0575(4) Uani 1 1 d . . . . .
H14A H 0.640975 0.327523 0.603251 0.086 Uiso 1 1 calc R U . . .
H14B H 0.712939 0.436235 0.701765 0.086 Uiso 1 1 calc R U . . .
H14C H 0.577082 0.410374 0.636273 0.086 Uiso 1 1 calc R U . . .
C15 C 0.16556(10) 0.27617(9) 0.41989(9) 0.0308(2) Uani 1 1 d . . . . .
C16 C 0.21038(11) 0.37880(9) 0.43870(10) 0.0327(3) Uani 1 1 d . . . . .
C17 C 0.12932(12) 0.42179(10) 0.41076(11) 0.0402(3) Uani 1 1 d . . . . .
H17 H 0.159647 0.491372 0.424168 0.048 Uiso 1 1 calc R U . . .
C18 C 0.00625(13) 0.36531(12) 0.36412(12) 0.0465(3) Uani 1 1 d . . . . .
H18 H -0.047700 0.395604 0.345320 0.056 Uiso 1 1 calc R U . . .
C19 C -0.03802(12) 0.26435(12) 0.34495(13) 0.0490(4) Uani 1 1 d . . . . .
H19 H -0.122861 0.225306 0.312533 0.059 Uiso 1 1 calc R U . . .
C20 C 0.03982(12) 0.21856(10) 0.37239(11) 0.0412(3) Uani 1 1 d . . . . .
C21 C 0.34492(11) 0.44244(10) 0.48527(11) 0.0400(3) Uani 1 1 d . . . . .
H21A H 0.369649 0.467274 0.557671 0.060 Uiso 1 1 calc R U . . .
H21B H 0.361682 0.501261 0.472056 0.060 Uiso 1 1 calc R U . . .
H21C H 0.390874 0.400164 0.456357 0.060 Uiso 1 1 calc R U . . .
C22 C -0.01181(14) 0.10758(12) 0.34911(16) 0.0577(4) Uani 1 1 d . . . . .
H22A H 0.012627 0.065227 0.294857 0.087 Uiso 1 1 calc R U . . .
H22B H -0.100997 0.084147 0.328492 0.087 Uiso 1 1 calc R U . . .
H22C H 0.019436 0.101305 0.408873 0.087 Uiso 1 1 calc R U . . .
C23 C 0.22514(10) 0.45508(9) 0.74250(9) 0.0303(2) Uani 1 1 d . . . . .
C24 C 0.28924(10) 0.56227(9) 0.79688(9) 0.0293(2) Uani 1 1 d . . . . .
C25 C 0.24495(10) 0.63124(9) 0.85831(9) 0.0323(3) Uani 1 1 d . . . . .
H25 H 0.292686 0.702683 0.892774 0.039 Uiso 1 1 calc R U . . .
C26 C 0.13237(10) 0.59744(10) 0.87005(9) 0.0330(3) Uani 1 1 d D . . . .
C27 C 0.06729(11) 0.49168(10) 0.81862(10) 0.0333(3) Uani 1 1 d . . . . .
H27 H -0.009410 0.465331 0.825189 0.040 Uiso 1 1 calc R U . . .
C28 C 0.11236(11) 0.42378(9) 0.75777(10) 0.0319(3) Uani 1 1 d . . . . .
C29 C 0.41308(10) 0.60377(9) 0.79016(9) 0.0313(2) Uani 1 1 d . . . . .
C30 C 0.51308(11) 0.59166(11) 0.84249(10) 0.0380(3) Uani 1 1 d . . . . .
C31 C 0.62652(12) 0.62663(13) 0.83239(12) 0.0494(4) Uani 1 1 d . . . . .
H31 H 0.694361 0.618628 0.867258 0.059 Uiso 1 1 calc R U . . .
C32 C 0.64184(13) 0.67255(13) 0.77273(13) 0.0531(4) Uani 1 1 d . . . . .
H32 H 0.719576 0.695496 0.766316 0.064 Uiso 1 1 calc R U . . .
C33 C 0.54352(13) 0.68522(11) 0.72204(12) 0.0466(3) Uani 1 1 d . . . . .
H33 H 0.554563 0.717498 0.681448 0.056 Uiso 1 1 calc R U . . .
C34 C 0.42913(12) 0.65122(10) 0.73000(11) 0.0377(3) Uani 1 1 d . . . . .
C35 C 0.50156(13) 0.54533(14) 0.91160(11) 0.0476(3) Uani 1 1 d . . . . .
H35A H 0.446506 0.567888 0.947289 0.071 Uiso 1 1 calc R U . . .
H35B H 0.582059 0.567879 0.959998 0.071 Uiso 1 1 calc R U . . .
H35C H 0.468626 0.470147 0.872378 0.071 Uiso 1 1 calc R U . . .
C36 C 0.32283(14) 0.66367(13) 0.67244(13) 0.0482(3) Uani 1 1 d . . . . .
H36A H 0.254158 0.597646 0.635064 0.072 Uiso 1 1 calc R U . . .
H36B H 0.346819 0.686496 0.625665 0.072 Uiso 1 1 calc R U . . .
H36C H 0.298476 0.714945 0.719195 0.072 Uiso 1 1 calc R U . . .
C37 C 0.03882(11) 0.31054(10) 0.70486(11) 0.0358(3) Uani 1 1 d . . . . .
C38 C -0.05669(12) 0.26624(10) 0.61376(12) 0.0434(3) Uani 1 1 d . . . . .
C39 C -0.11882(13) 0.15986(12) 0.56295(16) 0.0571(4) Uani 1 1 d . . . . .
H39 H -0.182499 0.129242 0.500868 0.069 Uiso 1 1 calc R U . . .
C40 C -0.08855(14) 0.09864(12) 0.60213(17) 0.0621(5) Uani 1 1 d . . . . .
H40 H -0.130853 0.026258 0.566757 0.074 Uiso 1 1 calc R U . . .
C41 C 0.00336(15) 0.14290(12) 0.69285(16) 0.0557(4) Uani 1 1 d . . . . .
H41 H 0.022164 0.100403 0.719951 0.067 Uiso 1 1 calc R U . . .
C42 C 0.06876(13) 0.24814(11) 0.74518(12) 0.0432(3) Uani 1 1 d . . . . .
C43 C -0.09401(14) 0.33281(12) 0.57238(14) 0.0517(4) Uani 1 1 d . . . . .
H43A H -0.120939 0.380909 0.620016 0.078 Uiso 1 1 calc R U . . .
H43B H -0.160979 0.289221 0.508635 0.078 Uiso 1 1 calc R U . . .
H43C H -0.024327 0.371496 0.561635 0.078 Uiso 1 1 calc R U . . .
C44 C 0.17047(16) 0.29500(13) 0.84328(13) 0.0532(4) Uani 1 1 d . . . . .
H44A H 0.249296 0.313276 0.832913 0.080 Uiso 1 1 calc R U . . .
H44B H 0.164895 0.245184 0.868644 0.080 Uiso 1 1 calc R U . . .
H44C H 0.163200 0.356925 0.891937 0.080 Uiso 1 1 calc R U . . .
C45 C 0.39472(14) 0.03320(11) 0.31924(10) 0.0423(3) Uani 1 1 d . . . . .
C46 C 0.3332(2) 0.01374(18) 0.21420(13) 0.0826(7) Uani 1 1 d . . . . .
H46A H 0.244463 -0.015102 0.197093 0.124 Uiso 1 1 calc R U . . .
H46B H 0.359319 -0.034902 0.166339 0.124 Uiso 1 1 calc R U . . .
H46C H 0.356117 0.078699 0.211510 0.124 Uiso 1 1 calc R U . . .
C47 C 0.35452(19) -0.06855(13) 0.32219(15) 0.0625(5) Uani 1 1 d . . . . .
H47A H 0.392180 -0.057136 0.389781 0.094 Uiso 1 1 calc R U . . .
H47B H 0.380044 -0.117981 0.274541 0.094 Uiso 1 1 calc R U . . .
H47C H 0.265541 -0.095789 0.304133 0.094 Uiso 1 1 calc R U . . .
C48 C 0.53195(17) 0.07090(15) 0.34100(15) 0.0671(5) Uani 1 1 d . . . . .
H48A H 0.558866 0.136335 0.339565 0.101 Uiso 1 1 calc R U . . .
H48B H 0.552365 0.019861 0.290196 0.101 Uiso 1 1 calc R U . . .
H48C H 0.573044 0.080790 0.407248 0.101 Uiso 1 1 calc R U . . .
Li1 Li 0.36780(19) 0.40028(19) 0.70114(17) 0.0407(5) Uani 1 1 d . . . . .
Li2 Li 0.16778(19) 0.32009(18) 0.59699(18) 0.0399(5) Uani 1 1 d . . . . .
C49A C 0.0775(8) 0.6653(5) 0.9389(6) 0.0376(9) Uani 0.602(10) 1 d D U P A 1
C50A C 0.1684(3) 0.7756(3) 0.9967(4) 0.0560(14) Uani 0.602(10) 1 d D U P A 1
H50A H 0.242916 0.778516 1.038976 0.084 Uiso 0.602(10) 1 calc R U P A 1
H50B H 0.132680 0.819748 1.038725 0.084 Uiso 0.602(10) 1 calc R U P A 1
H50C H 0.188314 0.799475 0.949475 0.084 Uiso 0.602(10) 1 calc R U P A 1
C51A C 0.0505(4) 0.6296(5) 1.0147(3) 0.0564(10) Uani 0.602(10) 1 d D U P A 1
H51A H -0.009800 0.559282 0.979070 0.085 Uiso 0.602(10) 1 calc R U P A 1
H51B H 0.018103 0.675484 1.058931 0.085 Uiso 0.602(10) 1 calc R U P A 1
H51C H 0.125789 0.631281 1.054642 0.085 Uiso 0.602(10) 1 calc R U P A 1
C52A C -0.0392(9) 0.6609(14) 0.8737(12) 0.0572(17) Uani 0.602(10) 1 d D U P A 1
H52A H -0.019695 0.686714 0.827693 0.086 Uiso 0.602(10) 1 calc R U P A 1
H52B H -0.075822 0.703555 0.916415 0.086 Uiso 0.602(10) 1 calc R U P A 1
H52C H -0.097023 0.589619 0.835225 0.086 Uiso 0.602(10) 1 calc R U P A 1
C49B C 0.0850(13) 0.6794(8) 0.9322(9) 0.0376(9) Uani 0.398(10) 1 d D U P A 2
C50B C 0.1454(6) 0.7894(3) 0.9497(6) 0.0538(15) Uani 0.398(10) 1 d D U P A 2
H50D H 0.232115 0.816115 0.988476 0.081 Uiso 0.398(10) 1 calc R U P A 2
H50E H 0.105732 0.833473 0.986736 0.081 Uiso 0.398(10) 1 calc R U P A 2
H50F H 0.136653 0.788699 0.885131 0.081 Uiso 0.398(10) 1 calc R U P A 2
C51B C 0.0992(9) 0.6827(8) 1.0333(5) 0.0609(18) Uani 0.398(10) 1 d D U P A 2
H51D H 0.061473 0.613073 1.023497 0.091 Uiso 0.398(10) 1 calc R U P A 2
H51E H 0.059252 0.726984 1.069522 0.091 Uiso 0.398(10) 1 calc R U P A 2
H51F H 0.186084 0.710289 1.072063 0.091 Uiso 0.398(10) 1 calc R U P A 2
C52B C -0.0516(15) 0.649(2) 0.8808(19) 0.0572(17) Uani 0.398(10) 1 d D U P A 2
H52D H -0.065275 0.641379 0.813160 0.086 Uiso 0.398(10) 1 calc R U P A 2
H52E H -0.079465 0.702772 0.919551 0.086 Uiso 0.398(10) 1 calc R U P A 2
H52F H -0.097230 0.583825 0.876834 0.086 Uiso 0.398(10) 1 calc R U P A 2
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'
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
0 10 -5 0.1556
-7 4 -3 0.2618
-7 -2 0 0.2655
-2 -9 4 0.1723
0 -10 5 0.1730
2 -10 5 0.2110
7 -6 3 0.2997
5 6 -2 0.2420
0 10 -5 0.1512
-1 0 -8 0.1086
-8 0 3 0.2749
-3 0 9 0.1558
0 0 9 0.1210
-3 -6 9 0.1975
1 -6 10 0.1491
-1 6 4 0.1473
-8 4 2 0.2678
2 5 -10 0.1000
5 4 -8 0.2024
1 -5 -5 0.1780
7 -5 -4 0.2797
-2 -4 -4 0.1580
0 1 -9 0.0874
5 1 -9 0.1639
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 Li1 98.98(10) . . ?
C2 C1 Li2 145.79(11) . . ?
C6 C1 C2 113.21(10) . . ?
C6 C1 Li1 143.21(11) . . ?
C6 C1 Li2 94.63(10) . . ?
Li2 C1 Li1 64.07(9) . . ?
C1 C2 C7 119.05(10) . . ?
C1 C2 Li1 50.85(8) . . ?
C3 C2 C1 123.61(11) . . ?
C3 C2 C7 117.20(10) . . ?
C3 C2 Li1 164.86(11) . . ?
C7 C2 Li1 69.30(8) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.66(10) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C45 119.66(11) . . ?
C5 C4 C3 116.50(11) . . ?
C5 C4 C45 123.82(11) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.36(11) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C15 118.21(10) . . ?
C1 C6 Li2 53.61(8) . . ?
C5 C6 C1 123.65(10) . . ?
C5 C6 C15 118.09(10) . . ?
C5 C6 Li2 162.49(10) . . ?
C15 C6 Li2 68.34(8) . . ?
C2 C7 Li1 78.83(8) . . ?
C8 C7 C2 120.92(12) . . ?
C8 C7 Li1 102.93(9) . . ?
C12 C7 C2 119.16(12) . . ?
C12 C7 C8 119.92(12) . . ?
C12 C7 Li1 88.84(9) . . ?
C7 C8 C13 120.05(12) . . ?
C9 C8 C7 118.89(14) . . ?
C9 C8 C13 121.00(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.27(15) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.75(13) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.08(15) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C14 120.45(12) . . ?
C11 C12 C7 119.08(14) . . ?
C11 C12 C14 120.45(14) . . ?
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 78.12(8) . . ?
C16 C15 C6 119.54(10) . . ?
C16 C15 C20 119.22(11) . . ?
C16 C15 Li2 95.31(10) . . ?
C20 C15 C6 121.25(11) . . ?
C20 C15 Li2 96.73(10) . . ?
C15 C16 C21 121.33(10) . . ?
C17 C16 C15 119.46(11) . . ?
C17 C16 C21 119.17(11) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.30(12) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.43(12) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.13(12) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C22 120.94(11) . . ?
C19 C20 C15 119.46(12) . . ?
C19 C20 C22 119.59(12) . . ?
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 C28 113.23(10) . . ?
C24 C23 Li1 101.38(10) . . ?
C24 C23 Li2 144.16(11) . . ?
C28 C23 Li1 142.11(11) . . ?
C28 C23 Li2 93.48(10) . . ?
Li1 C23 Li2 63.88(9) . . ?
C23 C24 C29 117.84(10) . . ?
C25 C24 C23 123.49(11) . . ?
C25 C24 C29 118.65(10) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.50(11) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C49A 126.0(3) . . ?
C25 C26 C49B 118.3(5) . . ?
C27 C26 C25 116.58(11) . . ?
C27 C26 C49A 117.3(3) . . ?
C27 C26 C49B 125.0(5) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.39(11) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C37 117.13(10) . . ?
C23 C28 Li2 54.54(8) . . ?
C27 C28 C23 123.78(11) . . ?
C27 C28 C37 119.09(10) . . ?
C27 C28 Li2 158.78(10) . . ?
C37 C28 Li2 67.22(8) . . ?
C24 C29 Li1 78.81(8) . . ?
C30 C29 C24 119.36(11) . . ?
C30 C29 Li1 74.35(9) . . ?
C34 C29 C24 120.75(11) . . ?
C34 C29 C30 119.86(11) . . ?
C34 C29 Li1 115.55(10) . . ?
C29 C30 C35 121.78(12) . . ?
C29 C30 Li1 75.24(9) . . ?
C31 C30 C29 118.87(13) . . ?
C31 C30 C35 119.31(12) . . ?
C31 C30 Li1 114.58(11) . . ?
C35 C30 Li1 83.02(10) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.15(13) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.86(13) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.69(14) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C36 120.60(11) . . ?
C33 C34 C29 119.56(13) . . ?
C33 C34 C36 119.82(13) . . ?
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 79.24(9) . . ?
C38 C37 C28 120.29(11) . . ?
C38 C37 C42 120.11(12) . . ?
C38 C37 Li2 82.45(10) . . ?
C42 C37 C28 119.56(13) . . ?
C42 C37 Li2 106.70(10) . . ?
C37 C38 C43 120.66(12) . . ?
C37 C38 Li2 66.53(9) . . ?
C39 C38 C37 119.17(14) . . ?
C39 C38 C43 120.15(14) . . ?
C39 C38 Li2 112.24(11) . . ?
C43 C38 Li2 92.40(10) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.63(16) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.92(14) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.3 . . ?
C40 C41 C42 121.39(14) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C44 120.54(13) . . ?
C41 C42 C37 118.75(15) . . ?
C41 C42 C44 120.71(14) . . ?
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 . . ?
C46 C45 C4 111.79(11) . . ?
C46 C45 C47 108.40(15) . . ?
C47 C45 C4 109.69(13) . . ?
C48 C45 C4 109.85(12) . . ?
C48 C45 C46 108.31(17) . . ?
C48 C45 C47 108.73(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 Li1 C2 30.17(5) . . ?
C1 Li1 C7 61.64(7) . . ?
C1 Li1 C29 141.96(12) . . ?
C1 Li1 C30 153.43(12) . . ?
C1 Li1 Li2 57.38(8) . . ?
C7 Li1 C2 31.87(4) . . ?
C7 Li1 C29 144.26(10) . . ?
C7 Li1 C30 114.61(9) . . ?
C23 Li1 C1 115.43(10) . . ?
C23 Li1 C2 139.69(11) . . ?
C23 Li1 C7 146.30(12) . . ?
C23 Li1 C29 60.55(7) . . ?
C23 Li1 C30 82.55(8) . . ?
C23 Li1 Li2 58.06(8) . . ?
C29 Li1 C2 154.88(11) . . ?
C30 Li1 C2 137.71(9) . . ?
C30 Li1 C29 30.41(5) . . ?
Li2 Li1 C2 84.00(9) . . ?
Li2 Li1 C7 108.82(11) . . ?
Li2 Li1 C29 106.81(10) . . ?
Li2 Li1 C30 136.37(12) . . ?
C1 Li2 C6 31.76(5) . . ?
C1 Li2 C15 63.91(7) . . ?
C1 Li2 C23 116.60(11) . . ?
C1 Li2 C28 141.87(11) . . ?
C1 Li2 C37 139.12(12) . . ?
C1 Li2 C38 145.50(11) . . ?
C1 Li2 Li1 58.55(8) . . ?
C6 Li2 C38 131.04(10) . . ?
C15 Li2 C6 33.54(4) . . ?
C15 Li2 C28 150.21(10) . . ?
C15 Li2 C38 114.03(9) . . ?
C23 Li2 C6 141.16(10) . . ?
C23 Li2 C15 139.19(12) . . ?
C23 Li2 C28 31.98(5) . . ?
C23 Li2 C37 63.78(7) . . ?
C23 Li2 C38 87.79(9) . . ?
C23 Li2 Li1 58.06(8) . . ?
C28 Li2 C6 172.72(10) . . ?
C28 Li2 C38 55.97(6) . . ?
C37 Li2 C6 151.06(11) . . ?
C37 Li2 C15 145.03(10) . . ?
C37 Li2 C28 33.54(5) . . ?
C37 Li2 C38 31.02(5) . . ?
Li1 Li2 C6 86.56(9) . . ?
Li1 Li2 C15 108.26(11) . . ?
Li1 Li2 C28 86.19(10) . . ?
Li1 Li2 C37 106.71(12) . . ?
Li1 Li2 C38 137.70(13) . . ?
C50A C49A C26 109.1(5) . . ?
C50A C49A C51A 108.1(5) . . ?
C50A C49A C52A 109.5(7) . . ?
C51A C49A C26 111.2(5) . . ?
C52A C49A C26 108.3(10) . . ?
C52A C49A C51A 110.6(7) . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49A C52A H52A 109.5 . . ?
C49A C52A H52B 109.5 . . ?
C49A C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C50B C49B C26 116.6(7) . . ?
C51B C49B C26 108.7(7) . . ?
C51B C49B C50B 108.4(8) . . ?
C51B C49B C52B 107.0(11) . . ?
C52B C49B C26 110.4(15) . . ?
C52B C49B C50B 105.3(11) . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49B C52B H52D 109.5 . . ?
C49B C52B H52E 109.5 . . ?
C49B C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 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
C1 C2 1.4167(15) . ?
C1 C6 1.4113(17) . ?
C1 Li1 2.186(3) . ?
C1 Li2 2.158(2) . ?
C2 C3 1.3928(17) . ?
C2 C7 1.4982(17) . ?
C2 Li1 2.784(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.3962(18) . ?
C4 C5 1.3940(16) . ?
C4 C45 1.5372(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.4023(17) . ?
C6 C15 1.5086(15) . ?
C6 Li2 2.672(3) . ?
C7 C8 1.4100(19) . ?
C7 C12 1.402(2) . ?
C7 Li1 2.655(3) . ?
C8 C9 1.393(2) . ?
C8 C13 1.500(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(2) . ?
C12 C14 1.509(2) . ?
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 1.4060(17) . ?
C15 C20 1.4068(17) . ?
C15 Li2 2.538(3) . ?
C16 C17 1.3958(17) . ?
C16 C21 1.5078(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3975(18) . ?
C20 C22 1.5094(19) . ?
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 1.4098(17) . ?
C23 C28 1.4161(16) . ?
C23 Li1 2.178(2) . ?
C23 Li2 2.178(3) . ?
C24 C25 1.4003(16) . ?
C24 C29 1.5037(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.3945(17) . ?
C26 C27 1.3939(18) . ?
C26 C49A 1.537(7) . ?
C26 C49B 1.551(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.3935(17) . ?
C28 C37 1.5013(17) . ?
C28 Li2 2.669(3) . ?
C29 C30 1.4097(18) . ?
C29 C34 1.4031(19) . ?
C29 Li1 2.693(3) . ?
C30 C31 1.395(2) . ?
C30 C35 1.509(2) . ?
C30 Li1 2.682(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.3886(19) . ?
C34 C36 1.5089(19) . ?
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 1.408(2) . ?
C37 C42 1.4098(19) . ?
C37 Li2 2.505(3) . ?
C38 C39 1.396(2) . ?
C38 C43 1.511(2) . ?
C38 Li2 2.707(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(2) . ?
C42 C44 1.511(2) . ?
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 C46 1.521(2) . ?
C45 C47 1.528(2) . ?
C45 C48 1.521(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Li1 Li2 2.304(3) . ?
C49A C50A 1.522(7) . ?
C49A C51A 1.532(7) . ?
C49A C52A 1.530(8) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C49B C50B 1.537(10) . ?
C49B C51B 1.518(11) . ?
C49B C52B 1.535(12) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 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
C1 C2 C3 C4 0.2(2) . . . . ?
C1 C2 C7 C8 87.60(15) . . . . ?
C1 C2 C7 C12 -93.20(14) . . . . ?
C1 C2 C7 Li1 -10.89(12) . . . . ?
C1 C6 C15 C16 69.03(16) . . . . ?
C1 C6 C15 C20 -111.07(14) . . . . ?
C1 C6 C15 Li2 -20.36(11) . . . . ?
C2 C1 C6 C5 0.80(17) . . . . ?
C2 C1 C6 C15 -176.68(10) . . . . ?
C2 C1 C6 Li2 159.64(14) . . . . ?
C2 C3 C4 C5 0.27(19) . . . . ?
C2 C3 C4 C45 179.02(12) . . . . ?
C2 C7 C8 C9 179.93(11) . . . . ?
C2 C7 C8 C13 2.62(17) . . . . ?
C2 C7 C12 C11 -179.09(12) . . . . ?
C2 C7 C12 C14 -0.63(19) . . . . ?
C3 C2 C7 C8 -96.49(14) . . . . ?
C3 C2 C7 C12 82.71(15) . . . . ?
C3 C2 C7 Li1 165.02(12) . . . . ?
C3 C4 C5 C6 -0.14(19) . . . . ?
C3 C4 C45 C46 -173.76(17) . . . . ?
C3 C4 C45 C47 65.97(17) . . . . ?
C3 C4 C45 C48 -53.49(19) . . . . ?
C4 C5 C6 C1 -0.43(19) . . . . ?
C4 C5 C6 C15 177.05(11) . . . . ?
C4 C5 C6 Li2 -75.4(3) . . . . ?
C5 C4 C45 C46 4.9(2) . . . . ?
C5 C4 C45 C47 -115.38(15) . . . . ?
C5 C4 C45 C48 125.16(16) . . . . ?
C5 C6 C15 C16 -108.58(14) . . . . ?
C5 C6 C15 C20 71.31(16) . . . . ?
C5 C6 C15 Li2 162.02(12) . . . . ?
C6 C1 C2 C3 -0.66(17) . . . . ?
C6 C1 C2 C7 174.97(11) . . . . ?
C6 C1 C2 Li1 161.80(14) . . . . ?
C6 C15 C16 C17 -179.54(12) . . . . ?
C6 C15 C16 C21 2.61(19) . . . . ?
C6 C15 C20 C19 -179.96(14) . . . . ?
C6 C15 C20 C22 -1.0(2) . . . . ?
C7 C2 C3 C4 -175.55(12) . . . . ?
C7 C8 C9 C10 -0.74(19) . . . . ?
C8 C7 C12 C11 0.11(19) . . . . ?
C8 C7 C12 C14 178.58(13) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C12 1.0(2) . . . . ?
C10 C11 C12 C7 -1.0(2) . . . . ?
C10 C11 C12 C14 -179.47(15) . . . . ?
C12 C7 C8 C9 0.74(18) . . . . ?
C12 C7 C8 C13 -176.57(12) . . . . ?
C13 C8 C9 C10 176.54(13) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C15 C20 C19 -0.1(2) . . . . ?
C16 C15 C20 C22 178.89(15) . . . . ?
C16 C17 C18 C19 0.3(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C15 -0.3(3) . . . . ?
C18 C19 C20 C22 -179.32(17) . . . . ?
C20 C15 C16 C17 0.6(2) . . . . ?
C20 C15 C16 C21 -177.29(13) . . . . ?
C21 C16 C17 C18 177.23(14) . . . . ?
C23 C24 C25 C26 0.21(19) . . . . ?
C23 C24 C29 C30 -75.16(15) . . . . ?
C23 C24 C29 C34 102.77(14) . . . . ?
C23 C24 C29 Li1 -10.43(11) . . . . ?
C23 C28 C37 C38 -97.33(14) . . . . ?
C23 C28 C37 C42 80.45(16) . . . . ?
C23 C28 C37 Li2 -22.76(12) . . . . ?
C24 C23 C28 C27 1.27(18) . . . . ?
C24 C23 C28 C37 -178.54(11) . . . . ?
C24 C23 C28 Li2 155.49(13) . . . . ?
C24 C25 C26 C27 0.80(18) . . . . ?
C24 C25 C26 C49A 177.0(4) . . . . ?
C24 C25 C26 C49B -174.9(5) . . . . ?
C24 C29 C30 C31 177.35(12) . . . . ?
C24 C29 C30 C35 -4.76(19) . . . . ?
C24 C29 C30 Li1 67.12(11) . . . . ?
C24 C29 C34 C33 -177.47(12) . . . . ?
C24 C29 C34 C36 1.32(19) . . . . ?
C25 C24 C29 C30 103.31(14) . . . . ?
C25 C24 C29 C34 -78.76(15) . . . . ?
C25 C24 C29 Li1 168.04(12) . . . . ?
C25 C26 C27 C28 -0.75(18) . . . . ?
C25 C26 C49A C50A -2.6(7) . . . . ?
C25 C26 C49A C51A -121.8(4) . . . . ?
C25 C26 C49A C52A 116.4(7) . . . . ?
C25 C26 C49B C50B 17.6(11) . . . . ?
C25 C26 C49B C51B -105.3(7) . . . . ?
C25 C26 C49B C52B 137.7(10) . . . . ?
C26 C27 C28 C23 -0.3(2) . . . . ?
C26 C27 C28 C37 179.47(12) . . . . ?
C26 C27 C28 Li2 -78.5(3) . . . . ?
C27 C26 C49A C50A 173.6(3) . . . . ?
C27 C26 C49A C51A 54.4(7) . . . . ?
C27 C26 C49A C52A -67.4(7) . . . . ?
C27 C26 C49B C50B -157.7(7) . . . . ?
C27 C26 C49B C51B 79.4(10) . . . . ?
C27 C26 C49B C52B -37.7(12) . . . . ?
C27 C28 C37 C38 82.85(16) . . . . ?
C27 C28 C37 C42 -99.37(14) . . . . ?
C27 C28 C37 Li2 157.43(12) . . . . ?
C28 C23 C24 C25 -1.20(17) . . . . ?
C28 C23 C24 C29 177.18(11) . . . . ?
C28 C37 C38 C39 176.11(13) . . . . ?
C28 C37 C38 C43 -5.4(2) . . . . ?
C28 C37 C38 Li2 72.80(11) . . . . ?
C28 C37 C42 C41 -177.07(12) . . . . ?
C28 C37 C42 C44 2.68(19) . . . . ?
C29 C24 C25 C26 -178.16(11) . . . . ?
C29 C30 C31 C32 0.1(2) . . . . ?
C30 C29 C34 C33 0.5(2) . . . . ?
C30 C29 C34 C36 179.24(13) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C29 0.1(2) . . . . ?
C32 C33 C34 C36 -178.66(15) . . . . ?
C34 C29 C30 C31 -0.6(2) . . . . ?
C34 C29 C30 C35 177.29(13) . . . . ?
C34 C29 C30 Li1 -110.83(12) . . . . ?
C35 C30 C31 C32 -177.78(15) . . . . ?
C37 C38 C39 C40 1.0(2) . . . . ?
C38 C37 C42 C41 0.7(2) . . . . ?
C38 C37 C42 C44 -179.54(13) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
C39 C40 C41 C42 -1.5(3) . . . . ?
C40 C41 C42 C37 0.9(2) . . . . ?
C40 C41 C42 C44 -178.86(15) . . . . ?
C42 C37 C38 C39 -1.7(2) . . . . ?
C42 C37 C38 C43 176.83(13) . . . . ?
C42 C37 C38 Li2 -104.96(13) . . . . ?
C43 C38 C39 C40 -177.46(17) . . . . ?
C45 C4 C5 C6 -178.83(12) . . . . ?
Li1 C1 C2 C3 -162.46(13) . . . . ?
Li1 C1 C2 C7 13.18(14) . . . . ?
Li1 C1 C6 C5 149.78(15) . . . . ?
Li1 C1 C6 C15 -27.7(2) . . . . ?
Li1 C1 C6 Li2 -51.38(16) . . . . ?
Li1 C2 C3 C4 -63.3(4) . . . . ?
Li1 C2 C7 C8 98.49(12) . . . . ?
Li1 C2 C7 C12 -82.31(12) . . . . ?
Li1 C7 C8 C9 -95.47(12) . . . . ?
Li1 C7 C8 C13 87.22(13) . . . . ?
Li1 C7 C12 C11 104.39(14) . . . . ?
Li1 C7 C12 C14 -77.14(15) . . . . ?
Li1 C23 C24 C25 -165.45(12) . . . . ?
Li1 C23 C24 C29 12.94(14) . . . . ?
Li1 C23 C28 C27 155.58(15) . . . . ?
Li1 C23 C28 C37 -24.2(2) . . . . ?
Li1 C23 C28 Li2 -50.20(17) . . . . ?
Li1 C29 C30 C31 110.24(14) . . . . ?
Li1 C29 C30 C35 -71.88(14) . . . . ?
Li1 C29 C34 C33 -85.51(15) . . . . ?
Li1 C29 C34 C36 93.28(14) . . . . ?
Li1 C30 C31 C32 86.27(18) . . . . ?
Li2 C1 C2 C3 141.24(17) . . . . ?
Li2 C1 C2 C7 -43.1(2) . . . . ?
Li2 C1 C2 Li1 -56.30(18) . . . . ?
Li2 C1 C6 C5 -158.84(12) . . . . ?
Li2 C1 C6 C15 23.69(13) . . . . ?
Li2 C6 C15 C16 89.40(12) . . . . ?
Li2 C6 C15 C20 -90.71(13) . . . . ?
Li2 C15 C16 C17 -100.20(13) . . . . ?
Li2 C15 C16 C21 81.95(13) . . . . ?
Li2 C15 C20 C19 99.88(16) . . . . ?
Li2 C15 C20 C22 -81.17(16) . . . . ?
Li2 C23 C24 C25 133.79(16) . . . . ?
Li2 C23 C24 C29 -47.8(2) . . . . ?
Li2 C23 C28 C27 -154.22(13) . . . . ?
Li2 C23 C28 C37 25.97(13) . . . . ?
Li2 C28 C37 C38 -74.57(12) . . . . ?
Li2 C28 C37 C42 103.21(12) . . . . ?
Li2 C37 C38 C39 103.30(15) . . . . ?
Li2 C37 C38 C43 -78.21(15) . . . . ?
Li2 C37 C42 C41 -90.17(14) . . . . ?
Li2 C37 C42 C44 89.58(15) . . . . ?
Li2 C38 C39 C40 75.7(2) . . . . ?
C49A C26 C27 C28 -177.3(4) . . . . ?
C49B C26 C27 C28 174.7(6) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 0.000 356 83 '1.5(C6 H14)'
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
-0.1054 9.6190 -4.7292 0.9258 -0.3262 -0.1912
-6.9872 4.2685 -2.6219 0.3869 -0.1392 0.9116
-6.5648 -1.7361 0.3572 -0.1898 0.0642 0.9797
-1.8990 -8.6426 4.0988 -0.8387 0.2947 0.4580
0.3210 -9.6785 4.7747 -0.9308 0.3280 0.1615
2.2858 -9.8066 4.9857 -0.9363 0.3308 -0.1178
6.5838 -5.8324 3.3591 -0.5389 0.1925 -0.8201
4.7855 5.6139 -2.3947 0.5570 -0.1943 -0.8075
-0.3783 9.6928 -4.7860 0.9319 -0.3285 -0.1536
-0.8873 0.1507 -8.3344 0.3754 0.7861 0.4910
-7.5820 0.2386 2.6738 -0.1525 -0.3264 0.9328
-2.6388 -0.0344 9.2036 -0.4293 -0.9023 -0.0407
0.3522 -0.1348 8.5906 -0.3892 -0.8156 -0.4282
-3.1346 -6.2215 8.8128 -0.8761 -0.3649 0.3150
0.5614 -5.7020 9.6171 -0.8480 -0.4608 -0.2617
-1.2714 6.2790 4.1586 0.2743 -0.9198 -0.2807
-7.5563 4.3281 2.1077 0.1774 -0.6040 0.7770
1.7035 4.9676 -9.9497 0.8235 0.5672 -0.0090
5.1170 4.0868 -8.0582 0.6971 0.4784 -0.5340
0.6726 -5.3329 -4.9677 -0.1720 0.9171 0.3597
6.6292 -5.0150 -3.9416 -0.1534 0.8308 -0.5351
-1.9137 -4.2845 -4.2898 -0.1416 0.7497 0.6464
-0.1817 1.0580 -9.0685 0.4804 0.7878 0.3856
4.6242 0.9521 -8.9542 0.5001 0.8165 -0.2887
