#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:12:14 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303505 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/55/1575591.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_1575591
loop_
_publ_author_name
'Piyawongsiri, Thitirat'
'Gaston, Anand J.'
'Abdul Rahman, Maisarah'
'Hughes, Jack W. J.'
'Rudman, George E.'
'Lowy, Phoebe A.'
'Nichol, Gary S.'
'Morrison, Carole A.'
'Phomphrai, Khamphee'
'Garden, Jennifer A.'
_publ_section_title
;
 Heterometallic Li/Zn, Li/Al and Li/In catalysts for rac-lactide
 ring-opening polymerisation: "ate" or "non-ate" pathways?
;
_journal_issue                   20
_journal_name_full               'Catalysis science & technology'
_journal_page_first              6113
_journal_page_last               6121
_journal_paper_doi               10.1039/d5cy00872g
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety
'2(C H2 Cl2), 2(C46 H48 Li4 N4 O12), 3[CH2Cl2], 0.5[], 1[], 1[]'
_chemical_formula_sum            'C97 H106 Cl10 Li8 N8 O24'
_chemical_formula_weight         2178.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-02
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2025-04-22 deposited with the CCDC.	2025-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.824(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8774(4)
_cell_length_b                   19.3305(2)
_cell_length_c                   26.1585(4)
_cell_measurement_reflns_used    33385
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.1000
_cell_measurement_theta_min      4.0810
_cell_volume                     10412.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -56.00   1.00   12.00    --  -40.50-156.00 -45.00   57
  2  ω   -108.00 -22.00   1.00   12.00    --  -40.50 156.00  -8.00   86
  3  ω    -85.00  -1.00   1.00   12.00    --  -40.50 119.00-164.00   84
  4  ω     22.00  94.00   1.00   12.00    --   42.22-119.00 110.00   72
  5  ω     44.00 118.00   1.00   12.00    --   42.22-156.00 -45.00   74
  6  ω     44.00 133.00   1.00   27.00    --  111.00-156.00 -45.00   89
  7  ω    100.00 178.00   1.00   27.00    --  111.00 119.00-164.00   78
  8  ω     78.00 161.00   1.00   27.00    --  111.00 156.00  -8.00   83
  9  ω     38.00 110.00   1.00   27.00    --  111.00-119.00 110.00   72
 10  ω   -113.00 -18.00   1.00   12.00    --  -40.50 -38.00 -60.00   95
 11  ω   -111.00 -14.00   1.00   12.00    --  -40.50 -57.00-150.00   97
 12  ω     11.00  42.00   1.00   12.00    --   42.22  78.00-141.48   31
 13  ω     10.00  42.00   1.00   12.00    --   42.22  79.00 166.20   32
 14  ω     20.00 115.00   1.00   12.00    --   42.22  38.00  90.00   95
 15  ω     11.00  42.00   1.00   12.00    --   42.22  78.00-160.75   31
 16  ω    103.00 178.00   1.00   27.00    --  111.00  77.00 -90.00   75
 17  ω     39.00 112.00   1.00   27.00    --  111.00-125.00-120.00   73
 18  ω     40.00 135.00   1.00   27.00    --  111.00 -45.00  90.00   95
 19  ω    103.00 178.00   1.00   27.00    --  111.00  77.00 150.00   75
 20  ω     86.00 178.00   1.00   27.00    --  111.00  50.00 -30.80   92
 21  ω     97.00 178.00   1.00   27.00    --  111.00 125.00  30.00   81
 22  ω    103.00 178.00   1.00   27.00    --  111.00  77.00  60.00   75
 23  ω     30.00 107.00   1.00   27.00    --  111.00 -94.00 120.00   77
 24  ω     87.00 178.00   1.00   27.00    --  111.00  30.00  60.00   91
 25  ω     97.00 178.00   1.00   27.00    --  111.00 125.00  90.00   81
 26  ω     39.00 112.00   1.00   27.00    --  111.00-125.00 -30.00   73
 27  ω     39.00 112.00   1.00   27.00    --  111.00-125.00-150.00   73
 28  ω     66.00 178.00   1.00   27.00    --  111.00  15.00 -90.00  112
 29  ω     30.00 107.00   1.00   27.00    --  111.00 -94.00  90.00   77
 30  ω     39.00 112.00   1.00   27.00    --  111.00-125.00  90.00   73
 31  ω     34.00 108.00   1.00   27.00    --  111.00-104.00-162.35   74
 32  ω     32.00 107.00   1.00   27.00    --  111.00-101.00 -30.03   75
 33  ω     39.00 112.00   1.00   27.00    --  111.00-125.00 -90.00   73
 34  ω     41.00 139.00   1.00   27.00    --  111.00 -61.00  30.00   98
 35  ω     41.00 139.00   1.00   27.00    --  111.00 -61.00 -30.00   98
 36  ω     30.00 107.00   1.00   27.00    --  111.00 -94.00   0.00   77
 37  ω     97.00 178.00   1.00   27.00    --  111.00 125.00 150.00   81
 38  ω     41.00  93.00   1.00   27.00    --  111.00-125.00  30.00   52
 39  ω     42.00 112.00   1.00   27.00    --  111.00-125.00 -60.00   70
 40  ω     44.00  71.00   1.00   27.00    --  111.00-125.00 150.00   27
 41  ω    134.00 161.00   1.00   27.00    --  111.00  49.00 126.24   27
 42  ω     86.00 116.00   1.00   27.00    --  111.00  49.00 126.24   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0601878000
_diffrn_orient_matrix_UB_12      -0.0002037000
_diffrn_orient_matrix_UB_13      0.0579222000
_diffrn_orient_matrix_UB_21      0.0428037000
_diffrn_orient_matrix_UB_22      0.0214626000
_diffrn_orient_matrix_UB_23      -0.0293023000
_diffrn_orient_matrix_UB_31      -0.0118549000
_diffrn_orient_matrix_UB_32      0.0767547000
_diffrn_orient_matrix_UB_33      0.0083099000
_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  0.1241
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            210539
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.416
_diffrn_reflns_theta_min         3.754
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       needle
_exptl_crystal_F_000             4520
_exptl_crystal_recrystallization_method
'The material was recrystallised from dichloromethane by slow evaporation'
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.464
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1403
_refine_ls_number_reflns         22026
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0872
_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)+(0.1784P)²+7.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2358
_refine_ls_wR_factor_ref         0.2514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18666
_reflns_number_total             22026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cy00872g2.cif
_cod_data_source_block           jg20014
_cod_depositor_comments
'Adding full bibliography for 1575589--1575592.cif.'
_cod_database_code               1575591
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C23H24Li2ClN2O6
_chemical_oxdiff_usercomment     '@120 K AJG214-Li'
_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 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6784(14)
 0.3216(14)
2. 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
3. Shared sites
{C105, Cl0A}
{Cl9, C15A}
4. Rigid bond restraints
 Cl7A, Cl8A, C14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7B, Cl8B, C14B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl7, Cl8, C104
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl5, Cl6, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Cl7 \\sim Cl8 \\sim C104: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl7A \\sim Cl8A \\sim C14A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl7B \\sim Cl8B \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl5 \\sim Cl6 \\sim C103: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C105) = Uanis(Cl0A)
Uanis(Cl9) = Uanis(C15A)
6. Rigid body (RIGU) restrains
 Cl5, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7, Cl8, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7B, Cl8B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7A, Cl8A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, Cl6, C103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{Cl1, Cl2, C101} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl0A, Cl9A, C15A}
{Cl1, Cl2, C101} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl5, Cl6, C103}
{Cl1, Cl2, C101} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl7, Cl8, C104}
{Cl1, Cl2, C101} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl7A, Cl8A, C14A}
{Cl1, Cl2, C101} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl7B, Cl8B, C14B}
{Cl1, Cl2, C101} sigma for 1-2: 0.02, 1-3: 0.04
as in
{Cl9, Cl10, C105}
8. Others
 1*[Sof(Cl7)+Sof(Cl8)+Sof(C104)+Sof(H10G)+Sof(H10H)]+1*[Sof(Cl7A)+Sof(Cl8A)+
 Sof(C14A)+Sof(H14A)+Sof(H14B)]+1*[Sof(Cl7B)+Sof(Cl8B)+Sof(C14B)+Sof(H14C)+
 Sof(H14D)]=1 with esd of 0.001
 Sof(Cl7)=Sof(Cl8)=Sof(C104)=Sof(H10G)=Sof(H10H)=FVAR(1)
 Sof(Cl7A)=Sof(Cl8A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=FVAR(2)
 Sof(Cl7B)=Sof(Cl8B)=Sof(C14B)=Sof(H14C)=Sof(H14D)=FVAR(3)
 Sof(Cl0A)=Sof(Cl9A)=Sof(C15A)=Sof(H15A)=Sof(H15B)=1-FVAR(4)
 Sof(Cl9)=Sof(Cl10)=Sof(C105)=Sof(H10I)=Sof(H10J)=FVAR(4)
9.a Secondary CH2 refined with riding coordinates:
 C101(H10A,H10B), C15A(H15A,H15B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,
 H10H), C14A(H14A,H14B), C14B(H14C,H14D), C105(H10I,H10J), C1(H1A,H1B), C2(H2A,
 H2B), C3(H3A,H3B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C51(H51A,
 H51B), C52(H52A,H52B), C53(H53A,H53B), C74(H74A,H74B), C75(H75A,H75B),
 C76(H76A,H76B)
9.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C11(H11), C16(H16), C18(H18), C21(H21), C27(H27), C29(H29),
 C31(H31), C39(H39), C41(H41), C44(H44), C56(H56), C58(H58), C61(H61), C66(H66),
  C68(H68), C71(H71), C79(H79), C81(H81), C84(H84), C89(H89), C91(H91), C94(H94)
9.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C72(H72A,H72B,H72C),
 C73(H73A,H73B,H73C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C95(H95A,H95B,
 H95C), C96(H96A,H96B,H96C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id AJG214-Li
_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 2.930
_oxdiff_exptl_absorpt_empirical_full_min 0.703
loop_
_space_group_symop_operation_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_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 0.61952(7) 0.87884(7) 0.34175(7) 0.0476(3) Uani 1 1 d D . . . .
Cl2 Cl 0.62018(11) 0.82676(10) 0.44807(11) 0.0734(6) Uani 1 1 d D . . . .
C101 C 0.6476(5) 0.8192(4) 0.3980(4) 0.082(3) Uani 1 1 d D . . . .
H10A H 0.636481 0.772241 0.381492 0.098 Uiso 1 1 calc R U . . .
H10B H 0.695593 0.822319 0.417212 0.098 Uiso 1 1 calc R U . . .
Cl0A Cl 0.4932(3) 0.2151(3) 0.1120(3) 0.129(3) Uani 0.385(7) 1 d D . P A 2
Cl9A Cl 0.3806(3) 0.2290(3) 0.0063(3) 0.085(2) Uani 0.385(7) 1 d D . P A 2
C15A C 0.4114(2) 0.2309(3) 0.0703(3) 0.127(2) Uani 0.385(7) 1 d D . P A 2
H15A H 0.387180 0.197401 0.082430 0.153 Uiso 0.385(7) 1 calc R U P A 2
H15B H 0.402248 0.277318 0.081062 0.153 Uiso 0.385(7) 1 calc R U P A 2
Cl3 Cl 0.40166(9) 0.49024(11) 0.22541(9) 0.0688(5) Uani 1 1 d . . . . .
Cl4 Cl 0.40605(8) 0.41513(11) 0.32360(7) 0.0656(5) Uani 1 1 d . . . . .
C102 C 0.3568(3) 0.4496(3) 0.2570(2) 0.0410(11) Uani 1 1 d . . . . .
H10C H 0.326640 0.483672 0.260879 0.049 Uiso 1 1 calc R U . . .
H10D H 0.330336 0.412057 0.231749 0.049 Uiso 1 1 calc R U . . .
Cl5 Cl 0.61519(17) 0.1038(2) 0.29398(13) 0.1190(12) Uani 1 1 d D U . B 1
Cl6 Cl 0.57673(12) -0.01625(16) 0.21548(11) 0.0925(7) Uani 1 1 d D U . B 1
C103 C 0.6412(4) 0.0373(6) 0.2577(4) 0.105(3) Uani 1 1 d D U . B 1
H10E H 0.659140 0.060060 0.233748 0.126 Uiso 1 1 calc R U . B 1
H10F H 0.676108 0.008845 0.286452 0.126 Uiso 1 1 calc R U . B 1
Cl7 Cl 0.5224(2) 0.2481(2) 0.32673(14) 0.0849(17) Uani 0.599(6) 1 d D U P C 1
Cl8 Cl 0.4250(2) 0.29693(16) 0.2142(2) 0.0843(15) Uani 0.599(6) 1 d D U P C 1
C104 C 0.4879(5) 0.2425(5) 0.2509(4) 0.056(2) Uani 0.599(6) 1 d D U P C 1
H10G H 0.522749 0.251601 0.238908 0.067 Uiso 0.599(6) 1 calc R U P C 1
H10H H 0.472839 0.194457 0.239706 0.067 Uiso 0.599(6) 1 calc R U P C 1
Cl7A Cl 0.4665(7) 0.2935(8) 0.2956(6) 0.106(4) Uani 0.225(5) 1 d D U P D 2
Cl8A Cl 0.3884(4) 0.3031(3) 0.1652(4) 0.060(2) Uani 0.225(5) 1 d D U P D 2
C14A C 0.412(4) 0.264(3) 0.2265(8) 0.16(2) Uani 0.225(5) 1 d D U P D 2
H14A H 0.429271 0.219272 0.221786 0.198 Uiso 0.225(5) 1 calc R U P D 2
H14B H 0.370909 0.253548 0.229447 0.198 Uiso 0.225(5) 1 calc R U P D 2
Cl7B Cl 0.5699(4) 0.2001(4) 0.3346(3) 0.043(2) Uani 0.177(4) 1 d D U P E 3
Cl8B Cl 0.5361(6) 0.1641(6) 0.2174(5) 0.069(3) Uani 0.177(4) 1 d D U P E 3
C14B C 0.5203(13) 0.2163(13) 0.2609(6) 0.039(6) Uiso 0.177(4) 1 d D U P E 3
H14C H 0.474162 0.210879 0.253068 0.046 Uiso 0.177(4) 1 calc R U P E 3
H14D H 0.526728 0.264867 0.252353 0.046 Uiso 0.177(4) 1 calc R U P E 3
Cl9 Cl 0.4114(2) 0.2309(3) 0.0703(3) 0.127(2) Uani 0.615(7) 1 d D . P A 1
Cl10 Cl 0.5277(3) 0.1601(2) 0.1555(2) 0.116(2) Uani 0.615(7) 1 d D . P A 1
C105 C 0.4932(3) 0.2151(3) 0.1120(3) 0.129(3) Uani 0.615(7) 1 d D . P A 1
H10I H 0.512024 0.211284 0.084423 0.154 Uiso 0.615(7) 1 calc R U P A 1
H10J H 0.510035 0.259143 0.132454 0.154 Uiso 0.615(7) 1 calc R U P A 1
O1 O 0.70927(14) 0.24242(14) 0.59334(12) 0.0223(5) Uani 1 1 d . . . . .
O2 O 0.72245(16) 0.14234(15) 0.67416(13) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.66736(17) 0.04637(15) 0.63135(14) 0.0297(7) Uani 1 1 d . . . . .
O4 O 0.77689(14) 0.33539(14) 0.67679(12) 0.0218(5) Uani 1 1 d . . . . .
O5 O 0.78830(16) 0.24175(15) 0.76184(14) 0.0283(6) Uani 1 1 d . . . . .
O6 O 0.85011(17) 0.28348(16) 0.84890(14) 0.0314(7) Uani 1 1 d . . . . .
O7 O 0.64681(14) 0.37801(14) 0.58773(12) 0.0216(5) Uani 1 1 d . . . . .
O8 O 0.71048(15) 0.47916(14) 0.66994(13) 0.0253(6) Uani 1 1 d . . . . .
O9 O 0.72797(15) 0.57353(14) 0.62864(13) 0.0253(6) Uani 1 1 d . . . . .
O10 O 0.64908(14) 0.28629(14) 0.66889(13) 0.0233(6) Uani 1 1 d . . . . .
O11 O 0.70410(16) 0.38490(15) 0.75346(13) 0.0270(6) Uani 1 1 d . . . . .
O12 O 0.70706(18) 0.35319(17) 0.83687(14) 0.0326(7) Uani 1 1 d . . . . .
N1 N 0.7175(2) 0.32409(19) 0.50640(17) 0.0286(8) Uani 1 1 d . . . . .
N2 N 0.79652(18) 0.42558(18) 0.59883(15) 0.0244(7) Uani 1 1 d . . . . .
N3 N 0.55641(19) 0.2966(2) 0.49547(16) 0.0278(7) Uani 1 1 d . . . . .
N4 N 0.56444(19) 0.1909(2) 0.58516(16) 0.0281(7) Uani 1 1 d . . . . .
C1 C 0.7182(3) 0.3827(2) 0.47140(19) 0.0324(10) Uani 1 1 d . . . . .
H1A H 0.680614 0.412950 0.464605 0.039 Uiso 1 1 calc R U . . .
H1B H 0.713141 0.365231 0.434117 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7800(2) 0.4253(2) 0.4981(2) 0.0284(9) Uani 1 1 d . . . . .
H2A H 0.781663 0.456842 0.468967 0.034 Uiso 1 1 calc R U . . .
H2B H 0.817734 0.393709 0.510056 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7865(2) 0.4681(2) 0.54929(18) 0.0275(9) Uani 1 1 d . . . . .
H3A H 0.823485 0.500369 0.559634 0.033 Uiso 1 1 calc R U . . .
H3B H 0.746631 0.496130 0.538688 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7030(2) 0.1903(2) 0.56037(18) 0.0239(8) Uani 1 1 d . . . . .
C5 C 0.7005(2) 0.1984(2) 0.50526(19) 0.0276(9) Uani 1 1 d . . . . .
C6 C 0.6896(2) 0.1414(2) 0.46855(19) 0.0304(9) Uani 1 1 d . . . . .
H6 H 0.688283 0.148916 0.432152 0.037 Uiso 1 1 calc R U . . .
C7 C 0.6809(2) 0.0750(2) 0.48362(19) 0.0290(9) Uani 1 1 d . . . . .
C8 C 0.6838(2) 0.0657(2) 0.5373(2) 0.0281(9) Uani 1 1 d . . . . .
H8 H 0.677965 0.020536 0.548641 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6949(2) 0.1205(2) 0.57539(18) 0.0240(8) Uani 1 1 d . . . . .
C10 C 0.6964(2) 0.1059(2) 0.63099(19) 0.0245(8) Uani 1 1 d . . . . .
C11 C 0.7059(2) 0.2657(2) 0.4813(2) 0.0292(9) Uani 1 1 d . . . . .
H11 H 0.700238 0.265522 0.443076 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6692(3) 0.0137(3) 0.4444(2) 0.0358(10) Uani 1 1 d . . . . .
H12A H 0.705821 -0.018507 0.460864 0.054 Uiso 1 1 calc R U . . .
H12B H 0.664964 0.029732 0.407385 0.054 Uiso 1 1 calc R U . . .
H12C H 0.629158 -0.009957 0.439439 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6664(3) 0.0275(2) 0.6846(2) 0.0341(10) Uani 1 1 d . . . . .
H13A H 0.640645 -0.014624 0.679369 0.051 Uiso 1 1 calc R U . . .
H13B H 0.647073 0.065217 0.697183 0.051 Uiso 1 1 calc R U . . .
H13C H 0.710924 0.019317 0.713405 0.051 Uiso 1 1 calc R U . . .
C14 C 0.8306(2) 0.3605(2) 0.71486(18) 0.0221(7) Uani 1 1 d . . . . .
C15 C 0.8662(2) 0.4142(2) 0.70132(18) 0.0243(8) Uani 1 1 d . . . . .
C16 C 0.9221(2) 0.4430(2) 0.7439(2) 0.0290(9) Uani 1 1 d . . . . .
H16 H 0.943743 0.478489 0.733617 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9481(2) 0.4227(2) 0.8008(2) 0.0287(9) Uani 1 1 d . . . . .
C18 C 0.9155(2) 0.3704(2) 0.81415(19) 0.0272(8) Uani 1 1 d . . . . .
H18 H 0.932075 0.355030 0.852395 0.033 Uiso 1 1 calc R U . . .
C19 C 0.8588(2) 0.3395(2) 0.77330(18) 0.0239(8) Uani 1 1 d . . . . .
C20 C 0.8285(2) 0.2834(2) 0.79191(19) 0.0251(8) Uani 1 1 d . . . . .
C21 C 0.8454(2) 0.4435(2) 0.6443(2) 0.0270(8) Uani 1 1 d . . . . .
H21 H 0.871319 0.479939 0.640810 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0062(3) 0.4577(3) 0.8460(2) 0.0396(11) Uani 1 1 d . . . . .
H22A H 0.991883 0.490407 0.866847 0.059 Uiso 1 1 calc R U . . .
H22B H 1.029970 0.482732 0.828332 0.059 Uiso 1 1 calc R U . . .
H22C H 1.034726 0.422926 0.872281 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8240(3) 0.2297(3) 0.8718(2) 0.0378(11) Uani 1 1 d . . . . .
H23A H 0.776569 0.233590 0.854931 0.057 Uiso 1 1 calc R U . . .
H23B H 0.841741 0.234892 0.913071 0.057 Uiso 1 1 calc R U . . .
H23C H 0.836032 0.184231 0.862719 0.057 Uiso 1 1 calc R U . . .
C24 C 0.5226(2) 0.2383(2) 0.4585(2) 0.0323(9) Uani 1 1 d . . . . .
H24A H 0.554685 0.209342 0.452360 0.039 Uiso 1 1 calc R U . . .
H24B H 0.491384 0.256367 0.421120 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4861(2) 0.1933(3) 0.48335(19) 0.0312(9) Uani 1 1 d . . . . .
H25A H 0.459648 0.223770 0.495420 0.037 Uiso 1 1 calc R U . . .
H25B H 0.455998 0.162562 0.453083 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5296(2) 0.1491(2) 0.53359(19) 0.0300(9) Uani 1 1 d . . . . .
H26A H 0.502914 0.113929 0.541083 0.036 Uiso 1 1 calc R U . . .
H26B H 0.561593 0.124583 0.524068 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5445(2) 0.3546(2) 0.47202(18) 0.0256(8) Uani 1 1 d . . . . .
H27 H 0.513678 0.355374 0.433275 0.031 Uiso 1 1 calc R U . . .
C28 C 0.5728(2) 0.4222(2) 0.49737(19) 0.0263(8) Uani 1 1 d . . . . .
C29 C 0.5484(2) 0.4792(2) 0.46134(19) 0.0287(9) Uani 1 1 d . . . . .
H29 H 0.516016 0.471385 0.423814 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5691(2) 0.5470(2) 0.4775(2) 0.0290(9) Uani 1 1 d . . . . .
C31 C 0.6174(2) 0.5559(2) 0.53263(19) 0.0265(8) Uani 1 1 d . . . . .
H31 H 0.632904 0.601271 0.545210 0.032 Uiso 1 1 calc R U . . .
C32 C 0.6444(2) 0.5000(2) 0.57067(18) 0.0228(8) Uani 1 1 d . . . . .
C33 C 0.6224(2) 0.4302(2) 0.55413(18) 0.0223(8) Uani 1 1 d . . . . .
C34 C 0.5404(3) 0.6066(3) 0.4376(2) 0.0374(11) Uani 1 1 d . . . . .
H34A H 0.493179 0.607144 0.424454 0.056 Uiso 1 1 calc R U . . .
H34B H 0.550280 0.601635 0.404909 0.056 Uiso 1 1 calc R U . . .
H34C H 0.558869 0.650086 0.457325 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6964(2) 0.5142(2) 0.62759(18) 0.0234(8) Uani 1 1 d . . . . .
C36 C 0.7794(2) 0.5935(2) 0.6831(2) 0.0312(9) Uani 1 1 d . . . . .
H36A H 0.807350 0.627988 0.677318 0.047 Uiso 1 1 calc R U . . .
H36B H 0.805314 0.552687 0.701915 0.047 Uiso 1 1 calc R U . . .
H36C H 0.760405 0.613241 0.706955 0.047 Uiso 1 1 calc R U . . .
C37 C 0.62515(19) 0.26117(19) 0.70164(17) 0.0203(7) Uani 1 1 d . . . . .
C38 C 0.5809(2) 0.2033(2) 0.68391(18) 0.0241(8) Uani 1 1 d . . . . .
C39 C 0.5577(2) 0.1739(2) 0.72043(19) 0.0253(8) Uani 1 1 d . . . . .
H39 H 0.528921 0.135630 0.707435 0.030 Uiso 1 1 calc R U . . .
C40 C 0.5757(2) 0.1990(2) 0.77577(19) 0.0260(8) Uani 1 1 d . . . . .
C41 C 0.6173(2) 0.2557(2) 0.79313(18) 0.0246(8) Uani 1 1 d . . . . .
H41 H 0.629601 0.274227 0.830027 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6416(2) 0.2861(2) 0.75805(18) 0.0232(8) Uani 1 1 d . . . . .
C43 C 0.6863(2) 0.3454(2) 0.78056(18) 0.0248(8) Uani 1 1 d . . . . .
C44 C 0.5552(2) 0.1718(2) 0.6279(2) 0.0273(8) Uani 1 1 d . . . . .
H44 H 0.528434 0.132305 0.622370 0.033 Uiso 1 1 calc R U . . .
C45 C 0.5501(3) 0.1645(3) 0.8140(2) 0.0340(10) Uani 1 1 d . . . . .
H45A H 0.552068 0.197205 0.843338 0.051 Uiso 1 1 calc R U . . .
H45B H 0.576796 0.123877 0.832082 0.051 Uiso 1 1 calc R U . . .
H45C H 0.505049 0.150051 0.791389 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7527(3) 0.4090(3) 0.8629(2) 0.0354(10) Uani 1 1 d . . . . .
H46A H 0.731441 0.453385 0.847689 0.053 Uiso 1 1 calc R U . . .
H46B H 0.790128 0.403412 0.854409 0.053 Uiso 1 1 calc R U . . .
H46C H 0.767285 0.408093 0.904079 0.053 Uiso 1 1 calc R U . . .
Li1 Li 0.7342(4) 0.3405(4) 0.5915(3) 0.0294(15) Uani 1 1 d . . . . .
Li2 Li 0.7370(4) 0.2430(4) 0.6766(3) 0.0258(14) Uani 1 1 d . . . . .
Li3 Li 0.6192(4) 0.2805(4) 0.5841(3) 0.0253(14) Uani 1 1 d . . . . .
Li4 Li 0.6914(4) 0.3780(4) 0.6721(3) 0.0255(14) Uani 1 1 d . . . . .
O51 O 0.86165(14) 0.70256(14) 0.41084(12) 0.0204(5) Uani 1 1 d . . . . .
O52 O 0.79731(15) 0.60211(14) 0.32907(13) 0.0232(6) Uani 1 1 d . . . . .
O53 O 0.78233(16) 0.50633(14) 0.37011(13) 0.0259(6) Uani 1 1 d . . . . .
O54 O 0.85039(14) 0.79605(14) 0.32800(12) 0.0196(5) Uani 1 1 d . . . . .
O55 O 0.78215(16) 0.70237(14) 0.24178(13) 0.0242(6) Uani 1 1 d . . . . .
O56 O 0.76451(18) 0.74112(17) 0.15563(14) 0.0325(7) Uani 1 1 d . . . . .
O57 O 0.72753(14) 0.74567(14) 0.33079(12) 0.0207(5) Uani 1 1 d . . . . .
O58 O 0.70377(15) 0.84282(14) 0.24509(13) 0.0240(6) Uani 1 1 d . . . . .
O59 O 0.62696(17) 0.80894(16) 0.16048(13) 0.0304(7) Uani 1 1 d . . . . .
O60 O 0.80298(14) 0.83922(14) 0.41223(12) 0.0205(5) Uani 1 1 d . . . . .
O61 O 0.78549(15) 0.93999(14) 0.33060(13) 0.0246(6) Uani 1 1 d . . . . .
O62 O 0.84484(15) 1.03413(14) 0.37179(13) 0.0236(6) Uani 1 1 d . . . . .
N51 N 0.95411(18) 0.78404(18) 0.50036(16) 0.0247(7) Uani 1 1 d . . . . .
N52 N 0.94475(17) 0.88657(17) 0.40882(15) 0.0221(7) Uani 1 1 d . . . . .
N53 N 0.72079(18) 0.65315(17) 0.41374(15) 0.0220(7) Uani 1 1 d . . . . .
N54 N 0.80346(19) 0.75744(18) 0.50364(16) 0.0257(7) Uani 1 1 d . . . . .
C51 C 0.9905(2) 0.8424(2) 0.53662(19) 0.0280(9) Uani 1 1 d . . . . .
H51A H 1.021651 0.824518 0.574097 0.034 Uiso 1 1 calc R U . . .
H51B H 0.959867 0.873704 0.542744 0.034 Uiso 1 1 calc R U . . .
C52 C 1.0272(2) 0.8830(2) 0.50992(19) 0.0271(9) Uani 1 1 d . . . . .
H52A H 1.059482 0.913157 0.539229 0.033 Uiso 1 1 calc R U . . .
H52B H 1.051323 0.850002 0.497196 0.033 Uiso 1 1 calc R U . . .
C53 C 0.9838(2) 0.9273(2) 0.45973(18) 0.0255(8) Uani 1 1 d . . . . .
H53A H 0.954419 0.954750 0.470532 0.031 Uiso 1 1 calc R U . . .
H53B H 1.011222 0.960113 0.450656 0.031 Uiso 1 1 calc R U . . .
C54 C 0.88759(19) 0.6494(2) 0.44458(17) 0.0192(7) Uani 1 1 d . . . . .
C55 C 0.9377(2) 0.6579(2) 0.50068(18) 0.0227(8) Uani 1 1 d . . . . .
C56 C 0.9618(2) 0.6008(2) 0.53706(18) 0.0253(8) Uani 1 1 d . . . . .
H56 H 0.994883 0.608350 0.574353 0.030 Uiso 1 1 calc R U . . .
C57 C 0.9396(2) 0.5341(2) 0.5210(2) 0.0275(9) Uani 1 1 d . . . . .
C58 C 0.8915(2) 0.5250(2) 0.46586(19) 0.0235(8) Uani 1 1 d . . . . .
H58 H 0.875803 0.479690 0.453321 0.028 Uiso 1 1 calc R U . . .
C59 C 0.8655(2) 0.58056(19) 0.42822(18) 0.0211(8) Uani 1 1 d . . . . .
C60 C 0.8136(2) 0.56648(19) 0.37127(18) 0.0206(7) Uani 1 1 d . . . . .
C61 C 0.9660(2) 0.7251(2) 0.52456(18) 0.0258(8) Uani 1 1 d . . . . .
H61 H 0.997378 0.724726 0.563148 0.031 Uiso 1 1 calc R U . . .
C62 C 0.9657(2) 0.4737(2) 0.5610(2) 0.0331(10) Uani 1 1 d . . . . .
H62A H 1.013132 0.472732 0.576465 0.050 Uiso 1 1 calc R U . . .
H62B H 0.947775 0.430559 0.540417 0.050 Uiso 1 1 calc R U . . .
H62C H 0.953073 0.478416 0.592182 0.050 Uiso 1 1 calc R U . . .
C63 C 0.7304(2) 0.4879(2) 0.31604(19) 0.0292(9) Uani 1 1 d . . . . .
H63A H 0.699418 0.526224 0.302023 0.044 Uiso 1 1 calc R U . . .
H63B H 0.708297 0.446539 0.320454 0.044 Uiso 1 1 calc R U . . .
H63C H 0.748323 0.478403 0.288847 0.044 Uiso 1 1 calc R U . . .
C64 C 0.86890(19) 0.82176(19) 0.29168(17) 0.0188(7) Uani 1 1 d . . . . .
C65 C 0.9159(2) 0.8759(2) 0.30698(17) 0.0211(8) Uani 1 1 d . . . . .
C66 C 0.9333(2) 0.9066(2) 0.2661(2) 0.0270(8) Uani 1 1 d . . . . .
H66 H 0.965110 0.942205 0.277922 0.032 Uiso 1 1 calc R U . . .
C67 C 0.9056(2) 0.8867(2) 0.21002(19) 0.0266(8) Uani 1 1 d . . . . .
C68 C 0.8613(2) 0.8324(2) 0.19471(18) 0.0257(8) Uani 1 1 d . . . . .
H68 H 0.842859 0.816537 0.156520 0.031 Uiso 1 1 calc R U . . .
C69 C 0.8427(2) 0.7999(2) 0.23356(17) 0.0210(7) Uani 1 1 d . . . . .
C70 C 0.7950(2) 0.7435(2) 0.21319(17) 0.0225(8) Uani 1 1 d . . . . .
C71 C 0.9491(2) 0.9055(2) 0.36384(19) 0.0240(8) Uani 1 1 d . . . . .
H71 H 0.977297 0.943294 0.367844 0.029 Uiso 1 1 calc R U . . .
C72 C 0.9232(3) 0.9222(3) 0.1668(2) 0.0366(10) Uani 1 1 d . . . . .
H72A H 0.887841 0.953173 0.143177 0.055 Uiso 1 1 calc R U . . .
H72B H 0.929909 0.887206 0.142783 0.055 Uiso 1 1 calc R U . . .
H72C H 0.963143 0.948976 0.186664 0.055 Uiso 1 1 calc R U . . .
C73 C 0.7183(3) 0.6856(3) 0.1314(2) 0.0354(11) Uani 1 1 d . . . . .
H73A H 0.685454 0.687924 0.145919 0.053 Uiso 1 1 calc R U . . .
H73B H 0.740957 0.641053 0.141886 0.053 Uiso 1 1 calc R U . . .
H73C H 0.697204 0.690068 0.089941 0.053 Uiso 1 1 calc R U . . .
C74 C 0.7350(2) 0.6119(2) 0.46485(19) 0.0257(8) Uani 1 1 d . . . . .
H74A H 0.775986 0.586088 0.475145 0.031 Uiso 1 1 calc R U . . .
H74B H 0.699804 0.577842 0.456781 0.031 Uiso 1 1 calc R U . . .
C75 C 0.7414(2) 0.6571(2) 0.51464(19) 0.0266(8) Uani 1 1 d . . . . .
H75A H 0.703727 0.688847 0.501784 0.032 Uiso 1 1 calc R U . . .
H75B H 0.739696 0.627134 0.544639 0.032 Uiso 1 1 calc R U . . .
C76 C 0.8030(2) 0.6996(2) 0.54006(19) 0.0290(9) Uani 1 1 d . . . . .
H76A H 0.808518 0.718176 0.577146 0.035 Uiso 1 1 calc R U . . .
H76B H 0.840512 0.669017 0.547105 0.035 Uiso 1 1 calc R U . . .
C77 C 0.67185(19) 0.72013(19) 0.29601(17) 0.0195(7) Uani 1 1 d . . . . .
C78 C 0.6429(2) 0.66400(18) 0.31291(18) 0.0209(8) Uani 1 1 d . . . . .
C79 C 0.5834(2) 0.6357(2) 0.27456(19) 0.0250(8) Uani 1 1 d . . . . .
H79 H 0.565821 0.598174 0.286834 0.030 Uiso 1 1 calc R U . . .
C80 C 0.5489(2) 0.6601(2) 0.21956(19) 0.0241(8) Uani 1 1 d . . . . .
C81 C 0.5762(2) 0.7140(2) 0.20319(18) 0.0239(8) Uani 1 1 d . . . . .
H81 H 0.553798 0.731446 0.165651 0.029 Uiso 1 1 calc R U . . .
C82 C 0.6358(2) 0.7445(2) 0.23942(17) 0.0213(7) Uani 1 1 d . . . . .
C83 C 0.6598(2) 0.8030(2) 0.21762(18) 0.0225(8) Uani 1 1 d . . . . .
C84 C 0.6700(2) 0.6337(2) 0.36955(18) 0.0229(8) Uani 1 1 d . . . . .
H84 H 0.647578 0.594814 0.374451 0.028 Uiso 1 1 calc R U . . .
C85 C 0.4864(2) 0.6265(2) 0.1793(2) 0.0310(9) Uani 1 1 d . . . . .
H85A H 0.465275 0.655314 0.145291 0.047 Uiso 1 1 calc R U . . .
H85B H 0.457589 0.621749 0.197959 0.047 Uiso 1 1 calc R U . . .
H85C H 0.495563 0.580724 0.168493 0.047 Uiso 1 1 calc R U . . .
C86 C 0.6477(3) 0.8647(2) 0.1350(2) 0.0362(11) Uani 1 1 d . . . . .
H86A H 0.693859 0.859188 0.144560 0.054 Uiso 1 1 calc R U . . .
H86B H 0.640890 0.909175 0.149668 0.054 Uiso 1 1 calc R U . . .
H86C H 0.622276 0.863524 0.093690 0.054 Uiso 1 1 calc R U . . .
C87 C 0.8138(2) 0.89086(19) 0.44663(17) 0.0195(7) Uani 1 1 d . . . . .
C88 C 0.8212(2) 0.8824(2) 0.50373(17) 0.0226(8) Uani 1 1 d . . . . .
C89 C 0.8357(2) 0.9395(2) 0.54067(18) 0.0251(8) Uani 1 1 d . . . . .
H89 H 0.841314 0.931826 0.578403 0.030 Uiso 1 1 calc R U . . .
C90 C 0.8423(2) 1.0062(2) 0.52465(19) 0.0260(8) Uani 1 1 d . . . . .
C91 C 0.8347(2) 1.0153(2) 0.46925(18) 0.0231(8) Uani 1 1 d . . . . .
H91 H 0.839638 1.060412 0.457263 0.028 Uiso 1 1 calc R U . . .
C92 C 0.8200(2) 0.9608(2) 0.43071(17) 0.0198(7) Uani 1 1 d . . . . .
C93 C 0.8142(2) 0.97483(18) 0.37320(17) 0.0188(7) Uani 1 1 d . . . . .
C94 C 0.8159(2) 0.8158(2) 0.52790(19) 0.0263(8) Uani 1 1 d . . . . .
H94 H 0.822603 0.816414 0.566386 0.032 Uiso 1 1 calc R U . . .
C95 C 0.8568(2) 1.0673(2) 0.5650(2) 0.0304(9) Uani 1 1 d . . . . .
H95A H 0.816382 1.092193 0.556996 0.046 Uiso 1 1 calc R U . . .
H95B H 0.887471 1.098516 0.559807 0.046 Uiso 1 1 calc R U . . .
H95C H 0.875730 1.050473 0.604293 0.046 Uiso 1 1 calc R U . . .
C96 C 0.8425(2) 1.0520(2) 0.3173(2) 0.0281(9) Uani 1 1 d . . . . .
H96A H 0.868918 1.093378 0.321265 0.042 Uiso 1 1 calc R U . . .
H96B H 0.797450 1.061292 0.290133 0.042 Uiso 1 1 calc R U . . .
H96C H 0.859523 1.013505 0.303394 0.042 Uiso 1 1 calc R U . . .
Li51 Li 0.8891(4) 0.8006(3) 0.4133(3) 0.0255(14) Uani 1 1 d . . . . .
Li52 Li 0.8097(4) 0.7050(3) 0.3260(3) 0.0249(14) Uani 1 1 d . . . . .
Li53 Li 0.7811(3) 0.7392(4) 0.4158(3) 0.0237(14) Uani 1 1 d . . . . .
Li54 Li 0.7665(4) 0.8378(3) 0.3273(3) 0.0221(13) Uani 1 1 d . . . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 0 -1 0.0232
1 0 -2 0.0342
1 0 0 0.0312
-1 0 2 0.0342
-2 2 1 0.1015
-1 0 0 0.0362
1 2 -1 0.0976
0 -1 0 0.1261
0 1 0 0.1193
1 0 -1 0.0405
-1 0 1 0.0421
0 0 1 0.0413
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
Cl1 C101 H10A 107.8 . . ?
Cl1 C101 H10B 107.8 . . ?
Cl2 C101 Cl1 118.0(4) . . ?
Cl2 C101 H10A 107.8 . . ?
Cl2 C101 H10B 107.8 . . ?
H10A C101 H10B 107.1 . . ?
Cl0A C15A H15A 106.5 . . ?
Cl0A C15A H15B 106.5 . . ?
Cl9A C15A Cl0A 123.3(5) . . ?
Cl9A C15A H15A 106.5 . . ?
Cl9A C15A H15B 106.5 . . ?
H15A C15A H15B 106.5 . . ?
Cl3 C102 H10C 109.1 . . ?
Cl3 C102 H10D 109.1 . . ?
Cl4 C102 Cl3 112.6(3) . . ?
Cl4 C102 H10C 109.1 . . ?
Cl4 C102 H10D 109.1 . . ?
H10C C102 H10D 107.8 . . ?
Cl5 C103 H10E 109.3 . . ?
Cl5 C103 H10F 109.3 . . ?
Cl6 C103 Cl5 111.4(5) . . ?
Cl6 C103 H10E 109.3 . . ?
Cl6 C103 H10F 109.3 . . ?
H10E C103 H10F 108.0 . . ?
Cl7 C104 H10G 108.2 . . ?
Cl7 C104 H10H 108.2 . . ?
Cl8 C104 Cl7 116.3(5) . . ?
Cl8 C104 H10G 108.2 . . ?
Cl8 C104 H10H 108.2 . . ?
H10G C104 H10H 107.4 . . ?
Cl7A C14A H14A 105.0 . . ?
Cl7A C14A H14B 105.0 . . ?
Cl8A C14A Cl7A 129(2) . . ?
Cl8A C14A H14A 105.0 . . ?
Cl8A C14A H14B 105.0 . . ?
H14A C14A H14B 105.8 . . ?
Cl7B C14B H14C 108.8 . . ?
Cl7B C14B H14D 108.8 . . ?
Cl8B C14B Cl7B 113.8(12) . . ?
Cl8B C14B H14C 108.8 . . ?
Cl8B C14B H14D 108.8 . . ?
H14C C14B H14D 107.7 . . ?
Cl9 C105 H10I 104.3 . . ?
Cl9 C105 H10J 104.3 . . ?
Cl10 C105 Cl9 131.8(6) . . ?
Cl10 C105 H10I 104.3 . . ?
Cl10 C105 H10J 104.3 . . ?
H10I C105 H10J 105.6 . . ?
C4 O1 Li1 132.6(4) . . ?
C4 O1 Li2 128.8(3) . . ?
C4 O1 Li3 112.2(3) . . ?
Li1 O1 Li2 93.6(3) . . ?
Li1 O1 Li3 86.6(3) . . ?
Li2 O1 Li3 87.3(3) . . ?
C10 O2 Li2 126.7(3) . . ?
C10 O3 C13 116.1(4) . . ?
C14 O4 Li1 132.5(3) . . ?
C14 O4 Li2 128.0(3) . . ?
C14 O4 Li4 116.8(3) . . ?
Li1 O4 Li4 85.7(3) . . ?
Li2 O4 Li1 92.3(3) . . ?
Li2 O4 Li4 86.4(3) . . ?
C20 O5 Li2 128.2(4) . . ?
C20 O6 C23 115.8(3) . . ?
C33 O7 Li1 115.1(3) . . ?
C33 O7 Li3 132.5(3) . . ?
C33 O7 Li4 128.0(3) . . ?
Li3 O7 Li1 87.1(3) . . ?
Li3 O7 Li4 93.0(3) . . ?
Li4 O7 Li1 85.9(3) . . ?
C35 O8 Li4 126.3(3) . . ?
C35 O9 C36 116.4(3) . . ?
C37 O10 Li2 116.7(3) . . ?
C37 O10 Li3 131.9(3) . . ?
C37 O10 Li4 129.8(3) . . ?
Li3 O10 Li2 86.3(3) . . ?
Li4 O10 Li2 85.6(3) . . ?
Li4 O10 Li3 91.2(3) . . ?
C43 O11 Li4 129.5(4) . . ?
C43 O12 C46 115.9(3) . . ?
C1 N1 Li1 119.9(4) . . ?
C11 N1 C1 114.8(4) . . ?
C11 N1 Li1 125.3(4) . . ?
C3 N2 Li1 120.8(4) . . ?
C21 N2 C3 114.1(4) . . ?
C21 N2 Li1 125.1(4) . . ?
C24 N3 Li3 120.8(4) . . ?
C27 N3 C24 115.2(4) . . ?
C27 N3 Li3 124.0(4) . . ?
C26 N4 Li3 121.1(4) . . ?
C44 N4 C26 114.4(4) . . ?
C44 N4 Li3 124.4(4) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.2(4) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C1 C2 C3 114.4(4) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
N2 C3 C2 112.9(3) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 C5 122.2(4) . . ?
O1 C4 C9 122.6(4) . . ?
C5 C4 C9 115.1(4) . . ?
C4 C5 C11 123.6(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 C11 115.0(4) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(4) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 C8 117.3(4) . . ?
C6 C7 C12 122.6(4) . . ?
C8 C7 C12 120.1(4) . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.4(4) . . ?
C9 C8 H8 118.8 . . ?
C4 C9 C10 120.0(4) . . ?
C8 C9 C4 121.4(4) . . ?
C8 C9 C10 118.6(4) . . ?
O2 C10 O3 121.8(4) . . ?
O2 C10 C9 126.0(4) . . ?
O3 C10 C9 112.1(4) . . ?
N1 C11 C5 126.9(4) . . ?
N1 C11 H11 116.6 . . ?
C5 C11 H11 116.6 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C15 121.7(4) . . ?
O4 C14 C19 123.3(4) . . ?
C19 C14 C15 114.9(4) . . ?
C14 C15 C21 123.6(4) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 C21 115.9(4) . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.7(4) . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C22 122.2(4) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C22 121.2(4) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.5(4) . . ?
C19 C18 H18 118.7 . . ?
C14 C19 C20 120.0(4) . . ?
C18 C19 C14 121.9(4) . . ?
C18 C19 C20 118.1(4) . . ?
O5 C20 O6 121.6(4) . . ?
O5 C20 C19 127.0(4) . . ?
O6 C20 C19 111.3(4) . . ?
N2 C21 C15 127.4(4) . . ?
N2 C21 H21 116.3 . . ?
C15 C21 H21 116.3 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 H24A 109.1 . . ?
N3 C24 H24B 109.1 . . ?
N3 C24 C25 112.6(4) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 C24 114.4(4) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N4 C26 C25 111.9(4) . . ?
N4 C26 H26A 109.2 . . ?
N4 C26 H26B 109.2 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N3 C27 H27 116.1 . . ?
N3 C27 C28 127.8(4) . . ?
C28 C27 H27 116.1 . . ?
C29 C28 C27 115.2(4) . . ?
C29 C28 C33 121.1(4) . . ?
C33 C28 C27 123.7(4) . . ?
C28 C29 H29 118.2 . . ?
C30 C29 C28 123.6(4) . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C34 121.5(4) . . ?
C31 C30 C29 116.1(4) . . ?
C31 C30 C34 122.4(5) . . ?
C30 C31 H31 118.6 . . ?
C30 C31 C32 122.7(4) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 C35 118.8(4) . . ?
C33 C32 C35 120.1(4) . . ?
O7 C33 C28 122.2(4) . . ?
O7 C33 C32 122.4(4) . . ?
C28 C33 C32 115.4(4) . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C35 O9 121.8(4) . . ?
O8 C35 C32 126.5(4) . . ?
O9 C35 C32 111.6(3) . . ?
O9 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
O9 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O10 C37 C38 121.2(4) . . ?
O10 C37 C42 123.8(4) . . ?
C42 C37 C38 115.0(4) . . ?
C37 C38 C44 124.5(4) . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 C44 114.3(4) . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C40 122.3(4) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C45 120.2(4) . . ?
C41 C40 C39 117.3(4) . . ?
C41 C40 C45 122.5(4) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(4) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C43 119.7(4) . . ?
C41 C42 C37 122.3(4) . . ?
C41 C42 C43 118.0(4) . . ?
O11 C43 O12 121.0(4) . . ?
O11 C43 C42 126.8(4) . . ?
O12 C43 C42 112.1(4) . . ?
N4 C44 C38 127.8(4) . . ?
N4 C44 H44 116.1 . . ?
C38 C44 H44 116.1 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O12 C46 H46A 109.5 . . ?
O12 C46 H46B 109.5 . . ?
O12 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 Li1 O4 86.1(3) . . ?
O1 Li1 O7 93.1(3) . . ?
O1 Li1 N1 87.7(3) . . ?
O1 Li1 N2 157.4(5) . . ?
O4 Li1 O7 93.5(3) . . ?
O4 Li1 N1 160.0(5) . . ?
O4 Li1 N2 87.4(3) . . ?
O7 Li1 N1 105.8(4) . . ?
O7 Li1 N2 109.0(4) . . ?
N1 Li1 N2 91.0(3) . . ?
O1 Li2 O4 86.3(3) . . ?
O1 Li2 O5 165.1(5) . . ?
O1 Li2 O10 93.5(3) . . ?
O2 Li2 O1 89.4(3) . . ?
O2 Li2 O4 161.8(5) . . ?
O2 Li2 O5 91.9(3) . . ?
O2 Li2 O10 104.4(4) . . ?
O4 Li2 O5 87.9(3) . . ?
O4 Li2 O10 93.5(3) . . ?
O5 Li2 O10 100.5(4) . . ?
O1 Li3 N3 109.6(4) . . ?
O1 Li3 N4 105.3(3) . . ?
O7 Li3 O1 93.0(3) . . ?
O7 Li3 O10 86.9(3) . . ?
O7 Li3 N3 87.9(3) . . ?
O7 Li3 N4 161.0(4) . . ?
O10 Li3 O1 92.7(3) . . ?
O10 Li3 N3 157.3(4) . . ?
O10 Li3 N4 87.1(3) . . ?
N4 Li3 N3 90.6(3) . . ?
O7 Li4 O4 94.6(3) . . ?
O7 Li4 O8 89.0(3) . . ?
O7 Li4 O10 87.0(3) . . ?
O7 Li4 O11 159.5(4) . . ?
O8 Li4 O4 100.3(3) . . ?
O8 Li4 O11 91.8(3) . . ?
O10 Li4 O4 94.4(3) . . ?
O10 Li4 O8 165.1(4) . . ?
O10 Li4 O11 87.0(3) . . ?
O11 Li4 O4 105.3(4) . . ?
C54 O51 Li51 132.7(3) . . ?
C54 O51 Li52 129.5(3) . . ?
C54 O51 Li53 112.7(3) . . ?
Li51 O51 Li52 92.3(3) . . ?
Li51 O51 Li53 87.1(3) . . ?
Li52 O51 Li53 87.0(3) . . ?
C60 O52 Li52 127.1(3) . . ?
C60 O53 C63 115.7(3) . . ?
C64 O54 Li51 132.1(3) . . ?
C64 O54 Li52 128.4(3) . . ?
C64 O54 Li54 116.2(3) . . ?
Li51 O54 Li54 87.2(3) . . ?
Li52 O54 Li51 92.4(3) . . ?
Li52 O54 Li54 85.6(3) . . ?
C70 O55 Li52 127.9(3) . . ?
C70 O56 C73 115.9(3) . . ?
C77 O57 Li52 116.7(3) . . ?
C77 O57 Li53 133.4(3) . . ?
C77 O57 Li54 128.6(3) . . ?
Li53 O57 Li52 85.0(3) . . ?
Li54 O57 Li52 84.4(3) . . ?
Li54 O57 Li53 92.1(3) . . ?
C83 O58 Li54 128.6(3) . . ?
C83 O59 C86 115.7(3) . . ?
C87 O60 Li51 111.8(3) . . ?
C87 O60 Li53 133.3(3) . . ?
C87 O60 Li54 130.0(3) . . ?
Li53 O60 Li51 84.7(3) . . ?
Li54 O60 Li51 86.8(3) . . ?
Li54 O60 Li53 92.7(3) . . ?
C93 O61 Li54 126.8(3) . . ?
C93 O62 C96 115.6(3) . . ?
C51 N51 Li51 120.5(3) . . ?
C61 N51 C51 115.2(4) . . ?
C61 N51 Li51 124.3(3) . . ?
C53 N52 Li51 120.8(3) . . ?
C71 N52 C53 114.9(3) . . ?
C71 N52 Li51 124.3(3) . . ?
C74 N53 Li53 120.8(3) . . ?
C84 N53 C74 114.5(3) . . ?
C84 N53 Li53 124.6(3) . . ?
C76 N54 Li53 120.0(3) . . ?
C94 N54 C76 114.6(4) . . ?
C94 N54 Li53 125.4(3) . . ?
N51 C51 H51A 109.3 . . ?
N51 C51 H51B 109.3 . . ?
N51 C51 C52 111.6(4) . . ?
H51A C51 H51B 108.0 . . ?
C52 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C51 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C51 113.8(4) . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
N52 C53 C52 113.1(3) . . ?
N52 C53 H53A 109.0 . . ?
N52 C53 H53B 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
O51 C54 C55 121.8(3) . . ?
O51 C54 C59 122.1(4) . . ?
C59 C54 C55 116.0(4) . . ?
C54 C55 C61 123.3(4) . . ?
C56 C55 C54 120.7(4) . . ?
C56 C55 C61 116.0(4) . . ?
C55 C56 H56 118.5 . . ?
C57 C56 C55 122.9(4) . . ?
C57 C56 H56 118.5 . . ?
C56 C57 C58 116.9(4) . . ?
C56 C57 C62 122.0(4) . . ?
C58 C57 C62 121.1(4) . . ?
C57 C58 H58 118.9 . . ?
C57 C58 C59 122.2(4) . . ?
C59 C58 H58 118.9 . . ?
C54 C59 C60 120.2(3) . . ?
C58 C59 C54 121.2(4) . . ?
C58 C59 C60 118.6(4) . . ?
O52 C60 O53 121.0(4) . . ?
O52 C60 C59 127.5(4) . . ?
O53 C60 C59 111.4(3) . . ?
N51 C61 C55 128.5(4) . . ?
N51 C61 H61 115.8 . . ?
C55 C61 H61 115.8 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O53 C63 H63A 109.5 . . ?
O53 C63 H63B 109.5 . . ?
O53 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O54 C64 C65 121.5(4) . . ?
O54 C64 C69 123.0(3) . . ?
C65 C64 C69 115.4(3) . . ?
C64 C65 C71 124.5(4) . . ?
C66 C65 C64 121.2(4) . . ?
C66 C65 C71 114.3(4) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.4(4) . . ?
C67 C66 H66 118.8 . . ?
C66 C67 C68 117.2(4) . . ?
C66 C67 C72 121.3(4) . . ?
C68 C67 C72 121.5(4) . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.7(4) . . ?
C69 C68 H68 118.7 . . ?
C64 C69 C70 120.3(4) . . ?
C68 C69 C64 121.0(4) . . ?
C68 C69 C70 118.6(4) . . ?
O55 C70 O56 121.1(4) . . ?
O55 C70 C69 127.2(4) . . ?
O56 C70 C69 111.7(3) . . ?
N52 C71 C65 127.8(4) . . ?
N52 C71 H71 116.1 . . ?
C65 C71 H71 116.1 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O56 C73 H73A 109.5 . . ?
O56 C73 H73B 109.5 . . ?
O56 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N53 C74 H74A 109.3 . . ?
N53 C74 H74B 109.3 . . ?
N53 C74 C75 111.7(3) . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C74 C75 H75A 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
C76 C75 C74 114.3(4) . . ?
C76 C75 H75A 108.7 . . ?
C76 C75 H75B 108.7 . . ?
N54 C76 C75 113.3(4) . . ?
N54 C76 H76A 108.9 . . ?
N54 C76 H76B 108.9 . . ?
C75 C76 H76A 108.9 . . ?
C75 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
O57 C77 C78 121.0(4) . . ?
O57 C77 C82 123.4(4) . . ?
C82 C77 C78 115.7(4) . . ?
C77 C78 C84 124.5(4) . . ?
C79 C78 C77 120.5(4) . . ?
C79 C78 C84 114.9(4) . . ?
C78 C79 H79 118.5 . . ?
C80 C79 C78 123.0(4) . . ?
C80 C79 H79 118.5 . . ?
C79 C80 C85 121.1(4) . . ?
C81 C80 C79 116.8(4) . . ?
C81 C80 C85 122.1(4) . . ?
C80 C81 H81 118.5 . . ?
C80 C81 C82 123.1(4) . . ?
C82 C81 H81 118.5 . . ?
C77 C82 C83 120.7(4) . . ?
C81 C82 C77 121.0(4) . . ?
C81 C82 C83 118.3(4) . . ?
O58 C83 O59 121.0(4) . . ?
O58 C83 C82 127.2(4) . . ?
O59 C83 C82 111.8(3) . . ?
N53 C84 C78 127.9(4) . . ?
N53 C84 H84 116.1 . . ?
C78 C84 H84 116.1 . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O59 C86 H86A 109.5 . . ?
O59 C86 H86B 109.5 . . ?
O59 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O60 C87 C88 122.4(3) . . ?
O60 C87 C92 122.5(4) . . ?
C88 C87 C92 115.2(3) . . ?
C87 C88 C94 123.7(4) . . ?
C89 C88 C87 120.7(4) . . ?
C89 C88 C94 115.6(4) . . ?
C88 C89 H89 118.4 . . ?
C90 C89 C88 123.1(4) . . ?
C90 C89 H89 118.4 . . ?
C89 C90 C91 116.9(4) . . ?
C89 C90 C95 122.2(4) . . ?
C91 C90 C95 121.0(4) . . ?
C90 C91 H91 118.7 . . ?
C90 C91 C92 122.6(4) . . ?
C92 C91 H91 118.7 . . ?
C87 C92 C93 119.4(3) . . ?
C91 C92 C87 121.6(4) . . ?
C91 C92 C93 119.0(4) . . ?
O61 C93 O62 121.5(4) . . ?
O61 C93 C92 127.1(4) . . ?
O62 C93 C92 111.5(3) . . ?
N54 C94 C88 127.7(4) . . ?
N54 C94 H94 116.2 . . ?
C88 C94 H94 116.2 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O62 C96 H96A 109.5 . . ?
O62 C96 H96B 109.5 . . ?
O62 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O51 Li51 O54 86.7(3) . . ?
O51 Li51 O60 93.3(3) . . ?
O51 Li51 N51 87.4(3) . . ?
O51 Li51 N52 158.6(4) . . ?
O54 Li51 O60 92.5(3) . . ?
O54 Li51 N51 160.5(4) . . ?
O54 Li51 N52 87.6(3) . . ?
O60 Li51 N51 106.4(4) . . ?
O60 Li51 N52 107.6(3) . . ?
N52 Li51 N51 91.1(3) . . ?
O51 Li52 O52 87.6(3) . . ?
O51 Li52 O57 93.2(3) . . ?
O52 Li52 O57 102.8(3) . . ?
O54 Li52 O51 86.9(3) . . ?
O54 Li52 O52 161.6(4) . . ?
O54 Li52 O55 88.4(3) . . ?
O54 Li52 O57 95.1(3) . . ?
O55 Li52 O51 164.1(4) . . ?
O55 Li52 O52 92.1(3) . . ?
O55 Li52 O57 102.3(4) . . ?
O51 Li53 N53 108.7(3) . . ?
O51 Li53 N54 109.0(4) . . ?
O57 Li53 O51 94.8(3) . . ?
O57 Li53 N53 86.9(3) . . ?
O57 Li53 N54 155.7(4) . . ?
O60 Li53 O51 94.6(3) . . ?
O60 Li53 O57 86.1(3) . . ?
O60 Li53 N53 156.1(4) . . ?
O60 Li53 N54 86.8(3) . . ?
N53 Li53 N54 90.3(3) . . ?
O57 Li54 O54 94.7(3) . . ?
O57 Li54 O61 163.2(4) . . ?
O58 Li54 O54 104.8(3) . . ?
O58 Li54 O57 88.1(3) . . ?
O58 Li54 O60 161.4(4) . . ?
O58 Li54 O61 92.2(3) . . ?
O60 Li54 O54 93.4(3) . . ?
O60 Li54 O57 86.6(3) . . ?
O60 Li54 O61 87.8(3) . . ?
O61 Li54 O54 101.5(3) . . ?
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 C101 1.756(7) . ?
Cl2 C101 1.687(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
Cl0A C15A 1.735(7) . ?
Cl9A C15A 1.507(7) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
Cl3 C102 1.758(6) . ?
Cl4 C102 1.744(6) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
Cl5 C103 1.843(11) . ?
Cl6 C103 1.746(9) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
Cl7 C104 1.791(9) . ?
Cl8 C104 1.702(11) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
Cl7A C14A 1.785(16) . ?
Cl8A C14A 1.633(16) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
Cl7B C14B 1.788(15) . ?
Cl8B C14B 1.673(15) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
Cl9 C105 1.735(7) . ?
Cl10 C105 1.506(8) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
O1 C4 1.292(5) . ?
O1 Li1 1.986(8) . ?
O1 Li2 1.987(8) . ?
O1 Li3 2.100(8) . ?
O2 C10 1.241(5) . ?
O2 Li2 1.971(8) . ?
O3 C10 1.332(5) . ?
O3 C13 1.450(6) . ?
O4 C14 1.293(5) . ?
O4 Li1 2.010(9) . ?
O4 Li2 2.004(8) . ?
O4 Li4 2.075(8) . ?
O5 C20 1.217(6) . ?
O5 Li2 2.016(8) . ?
O6 C20 1.351(5) . ?
O6 C23 1.452(5) . ?
O7 C33 1.294(5) . ?
O7 Li1 2.089(9) . ?
O7 Li3 1.976(8) . ?
O7 Li4 1.987(8) . ?
O8 C35 1.215(5) . ?
O8 Li4 2.009(8) . ?
O9 C35 1.350(5) . ?
O9 C36 1.451(5) . ?
O10 C37 1.295(5) . ?
O10 Li2 2.105(8) . ?
O10 Li3 2.020(8) . ?
O10 Li4 2.005(8) . ?
O11 C43 1.227(5) . ?
O11 Li4 2.024(8) . ?
O12 C43 1.345(5) . ?
O12 C46 1.449(5) . ?
N1 C1 1.461(5) . ?
N1 C11 1.275(6) . ?
N1 Li1 2.112(9) . ?
N2 C3 1.466(5) . ?
N2 C21 1.275(6) . ?
N2 Li1 2.130(8) . ?
N3 C24 1.466(5) . ?
N3 C27 1.249(6) . ?
N3 Li3 2.152(8) . ?
N4 C26 1.473(5) . ?
N4 C44 1.279(6) . ?
N4 Li3 2.146(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.426(6) . ?
C4 C9 1.440(6) . ?
C5 C6 1.411(6) . ?
C5 C11 1.472(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(7) . ?
C7 C8 1.390(7) . ?
C7 C12 1.514(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(6) . ?
C9 C10 1.467(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.456(5) . ?
C14 C19 1.435(6) . ?
C15 C16 1.394(6) . ?
C15 C21 1.468(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(7) . ?
C17 C18 1.389(6) . ?
C17 C22 1.501(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(6) . ?
C19 C20 1.480(6) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.519(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.481(6) . ?
C28 C29 1.399(6) . ?
C28 C33 1.431(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(7) . ?
C30 C31 1.393(6) . ?
C30 C34 1.501(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.416(6) . ?
C32 C33 1.438(6) . ?
C32 C35 1.471(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.443(5) . ?
C37 C42 1.438(5) . ?
C38 C39 1.399(6) . ?
C38 C44 1.454(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.408(6) . ?
C40 C41 1.393(6) . ?
C40 C45 1.516(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(6) . ?
C42 C43 1.477(6) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O51 C54 1.315(5) . ?
O51 Li51 1.988(7) . ?
O51 Li52 2.011(8) . ?
O51 Li53 2.030(8) . ?
O52 C60 1.214(5) . ?
O52 Li52 2.016(7) . ?
O53 C60 1.358(5) . ?
O53 C63 1.440(5) . ?
O54 C64 1.296(5) . ?
O54 Li51 2.012(8) . ?
O54 Li52 1.981(7) . ?
O54 Li54 2.075(8) . ?
O55 C70 1.212(5) . ?
O55 Li52 2.010(8) . ?
O56 C70 1.357(5) . ?
O56 C73 1.445(5) . ?
O57 C77 1.298(5) . ?
O57 Li52 2.092(8) . ?
O57 Li53 2.023(8) . ?
O57 Li54 2.011(7) . ?
O58 C83 1.221(5) . ?
O58 Li54 2.002(8) . ?
O59 C83 1.354(5) . ?
O59 C86 1.451(5) . ?
O60 C87 1.293(5) . ?
O60 Li51 2.096(8) . ?
O60 Li53 2.010(8) . ?
O60 Li54 2.004(7) . ?
O61 C93 1.220(5) . ?
O61 Li54 2.016(7) . ?
O62 C93 1.353(5) . ?
O62 C96 1.446(5) . ?
N51 C51 1.476(5) . ?
N51 C61 1.273(6) . ?
N51 Li51 2.133(9) . ?
N52 C53 1.468(5) . ?
N52 C71 1.277(6) . ?
N52 Li51 2.128(8) . ?
N53 C74 1.466(5) . ?
N53 C84 1.287(6) . ?
N53 Li53 2.146(8) . ?
N54 C76 1.472(5) . ?
N54 C94 1.264(6) . ?
N54 Li53 2.154(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.523(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.520(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.424(6) . ?
C54 C59 1.422(5) . ?
C55 C56 1.403(6) . ?
C55 C61 1.466(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.382(6) . ?
C57 C58 1.393(6) . ?
C57 C62 1.508(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.402(6) . ?
C59 C60 1.470(6) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.428(5) . ?
C64 C69 1.433(6) . ?
C65 C66 1.423(6) . ?
C65 C71 1.460(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(7) . ?
C67 C68 1.392(6) . ?
C67 C72 1.517(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.409(6) . ?
C69 C70 1.469(6) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.521(6) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.512(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.438(5) . ?
C77 C82 1.424(6) . ?
C78 C79 1.404(6) . ?
C78 C84 1.457(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.387(6) . ?
C80 C81 1.376(6) . ?
C80 C85 1.504(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.406(6) . ?
C82 C83 1.476(5) . ?
C84 H84 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.438(5) . ?
C87 C92 1.440(5) . ?
C88 C89 1.407(6) . ?
C88 C94 1.463(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.385(6) . ?
C90 C91 1.393(6) . ?
C90 C95 1.522(6) . ?
C91 H91 0.9500 . ?
C91 C92 1.395(6) . ?
C92 C93 1.476(5) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 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
O1 C4 C5 C6 -176.0(4) . . . . ?
O1 C4 C5 C11 1.1(7) . . . . ?
O1 C4 C9 C8 175.6(4) . . . . ?
O1 C4 C9 C10 -2.7(6) . . . . ?
O4 C14 C15 C16 176.5(4) . . . . ?
O4 C14 C15 C21 -0.8(6) . . . . ?
O4 C14 C19 C18 -176.6(4) . . . . ?
O4 C14 C19 C20 3.8(6) . . . . ?
O10 C37 C38 C39 176.6(4) . . . . ?
O10 C37 C38 C44 -5.1(6) . . . . ?
O10 C37 C42 C41 -176.9(4) . . . . ?
O10 C37 C42 C43 2.5(6) . . . . ?
N1 C1 C2 C3 -71.3(5) . . . . ?
N3 C24 C25 C26 -72.3(5) . . . . ?
N3 C27 C28 C29 -177.7(5) . . . . ?
N3 C27 C28 C33 3.4(7) . . . . ?
C1 N1 C11 C5 -178.2(5) . . . . ?
C1 C2 C3 N2 68.9(5) . . . . ?
C3 N2 C21 C15 176.2(4) . . . . ?
C4 C5 C6 C7 -0.1(7) . . . . ?
C4 C5 C11 N1 4.8(8) . . . . ?
C4 C9 C10 O2 -22.8(7) . . . . ?
C4 C9 C10 O3 158.8(4) . . . . ?
C5 C4 C9 C8 -1.6(6) . . . . ?
C5 C4 C9 C10 -179.9(4) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C5 C6 C7 C12 180.0(4) . . . . ?
C6 C5 C11 N1 -177.9(5) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C4 1.0(7) . . . . ?
C7 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 O2 158.8(4) . . . . ?
C8 C9 C10 O3 -19.5(6) . . . . ?
C9 C4 C5 C6 1.1(6) . . . . ?
C9 C4 C5 C11 178.2(4) . . . . ?
C11 N1 C1 C2 -126.3(5) . . . . ?
C11 C5 C6 C7 -177.5(4) . . . . ?
C12 C7 C8 C9 179.6(4) . . . . ?
C13 O3 C10 O2 1.6(6) . . . . ?
C13 O3 C10 C9 -180.0(4) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C14 C15 C21 N2 -3.1(7) . . . . ?
C14 C19 C20 O5 15.7(7) . . . . ?
C14 C19 C20 O6 -163.2(4) . . . . ?
C15 C14 C19 C18 1.9(6) . . . . ?
C15 C14 C19 C20 -177.6(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C15 C16 C17 C22 -176.4(5) . . . . ?
C16 C15 C21 N2 179.5(4) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C14 -0.6(7) . . . . ?
C17 C18 C19 C20 179.0(4) . . . . ?
C18 C19 C20 O5 -163.8(4) . . . . ?
C18 C19 C20 O6 17.3(5) . . . . ?
C19 C14 C15 C16 -2.1(6) . . . . ?
C19 C14 C15 C21 -179.4(4) . . . . ?
C21 N2 C3 C2 127.9(4) . . . . ?
C21 C15 C16 C17 178.5(4) . . . . ?
C22 C17 C18 C19 176.2(4) . . . . ?
C23 O6 C20 O5 1.9(6) . . . . ?
C23 O6 C20 C19 -179.1(4) . . . . ?
C24 N3 C27 C28 -177.5(4) . . . . ?
C24 C25 C26 N4 72.5(5) . . . . ?
C26 N4 C44 C38 -178.0(4) . . . . ?
C27 N3 C24 C25 -127.8(4) . . . . ?
C27 C28 C29 C30 -179.9(4) . . . . ?
C27 C28 C33 O7 0.6(6) . . . . ?
C27 C28 C33 C32 179.0(4) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C28 C29 C30 C34 -178.7(4) . . . . ?
C29 C28 C33 O7 -178.3(4) . . . . ?
C29 C28 C33 C32 0.1(6) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C30 C31 C32 C33 -0.6(7) . . . . ?
C30 C31 C32 C35 178.5(4) . . . . ?
C31 C32 C33 O7 179.0(4) . . . . ?
C31 C32 C33 C28 0.6(6) . . . . ?
C31 C32 C35 O8 155.3(4) . . . . ?
C31 C32 C35 O9 -23.6(5) . . . . ?
C33 C28 C29 C30 -0.9(7) . . . . ?
C33 C32 C35 O8 -25.5(7) . . . . ?
C33 C32 C35 O9 155.6(4) . . . . ?
C34 C30 C31 C32 179.5(4) . . . . ?
C35 C32 C33 O7 -0.1(6) . . . . ?
C35 C32 C33 C28 -178.5(4) . . . . ?
C36 O9 C35 O8 -0.3(6) . . . . ?
C36 O9 C35 C32 178.7(4) . . . . ?
C37 C38 C39 C40 0.5(7) . . . . ?
C37 C38 C44 N4 -3.5(7) . . . . ?
C37 C42 C43 O11 12.9(7) . . . . ?
C37 C42 C43 O12 -167.2(4) . . . . ?
C38 C37 C42 C41 1.0(6) . . . . ?
C38 C37 C42 C43 -179.7(4) . . . . ?
C38 C39 C40 C41 0.8(6) . . . . ?
C38 C39 C40 C45 -178.9(4) . . . . ?
C39 C38 C44 N4 175.0(5) . . . . ?
C39 C40 C41 C42 -1.1(6) . . . . ?
C40 C41 C42 C37 0.2(7) . . . . ?
C40 C41 C42 C43 -179.1(4) . . . . ?
C41 C42 C43 O11 -167.7(4) . . . . ?
C41 C42 C43 O12 12.2(6) . . . . ?
C42 C37 C38 C39 -1.3(6) . . . . ?
C42 C37 C38 C44 177.0(4) . . . . ?
C44 N4 C26 C25 123.7(4) . . . . ?
C44 C38 C39 C40 -178.0(4) . . . . ?
C45 C40 C41 C42 178.6(4) . . . . ?
C46 O12 C43 O11 -1.9(6) . . . . ?
C46 O12 C43 C42 178.2(4) . . . . ?
Li1 O1 C4 C5 -13.9(7) . . . . ?
Li1 O1 C4 C9 169.1(4) . . . . ?
Li1 O4 C14 C15 14.5(7) . . . . ?
Li1 O4 C14 C19 -167.0(4) . . . . ?
Li1 O7 C33 C28 97.1(5) . . . . ?
Li1 O7 C33 C32 -81.1(5) . . . . ?
Li1 N1 C1 C2 54.0(6) . . . . ?
Li1 N1 C11 C5 1.3(8) . . . . ?
Li1 N2 C3 C2 -50.5(5) . . . . ?
Li1 N2 C21 C15 -5.4(7) . . . . ?
Li2 O1 C4 C5 -161.9(4) . . . . ?
Li2 O1 C4 C9 21.1(7) . . . . ?
Li2 O2 C10 O3 -154.8(4) . . . . ?
Li2 O2 C10 C9 27.0(7) . . . . ?
Li2 O4 C14 C15 156.3(4) . . . . ?
Li2 O4 C14 C19 -25.3(6) . . . . ?
Li2 O5 C20 O6 167.2(4) . . . . ?
Li2 O5 C20 C19 -11.6(7) . . . . ?
Li2 O10 C37 C38 -89.9(5) . . . . ?
Li2 O10 C37 C42 87.9(5) . . . . ?
Li3 O1 C4 C5 92.8(5) . . . . ?
Li3 O1 C4 C9 -84.1(5) . . . . ?
Li3 O7 C33 C28 -13.6(7) . . . . ?
Li3 O7 C33 C32 168.1(4) . . . . ?
Li3 O10 C37 C38 20.9(6) . . . . ?
Li3 O10 C37 C42 -161.4(4) . . . . ?
Li3 N3 C24 C25 50.5(6) . . . . ?
Li3 N3 C27 C28 4.3(7) . . . . ?
Li3 N4 C26 C25 -51.8(5) . . . . ?
Li3 N4 C44 C38 -2.7(7) . . . . ?
Li4 O4 C14 C15 -95.9(5) . . . . ?
Li4 O4 C14 C19 82.5(5) . . . . ?
Li4 O7 C33 C28 -157.4(4) . . . . ?
Li4 O7 C33 C32 24.3(6) . . . . ?
Li4 O8 C35 O9 -158.0(4) . . . . ?
Li4 O8 C35 C32 23.1(7) . . . . ?
Li4 O10 C37 C38 162.3(4) . . . . ?
Li4 O10 C37 C42 -19.9(6) . . . . ?
Li4 O11 C43 O12 170.4(4) . . . . ?
Li4 O11 C43 C42 -9.8(7) . . . . ?
O51 C54 C55 C56 176.1(4) . . . . ?
O51 C54 C55 C61 -2.4(6) . . . . ?
O51 C54 C59 C58 -176.7(4) . . . . ?
O51 C54 C59 C60 2.3(6) . . . . ?
O54 C64 C65 C66 -176.3(4) . . . . ?
O54 C64 C65 C71 2.4(6) . . . . ?
O54 C64 C69 C68 176.0(4) . . . . ?
O54 C64 C69 C70 -3.4(6) . . . . ?
O57 C77 C78 C79 -178.5(4) . . . . ?
O57 C77 C78 C84 3.5(6) . . . . ?
O57 C77 C82 C81 178.8(4) . . . . ?
O57 C77 C82 C83 -2.0(6) . . . . ?
O60 C87 C88 C89 177.2(4) . . . . ?
O60 C87 C88 C94 -1.3(7) . . . . ?
O60 C87 C92 C91 -177.0(4) . . . . ?
O60 C87 C92 C93 -0.3(6) . . . . ?
N51 C51 C52 C53 73.2(5) . . . . ?
N53 C74 C75 C76 -72.7(5) . . . . ?
C51 N51 C61 C55 179.2(4) . . . . ?
C51 C52 C53 N52 -72.2(5) . . . . ?
C53 N52 C71 C65 -179.3(4) . . . . ?
C54 C55 C56 C57 0.7(7) . . . . ?
C54 C55 C61 N51 -3.5(8) . . . . ?
C54 C59 C60 O52 22.1(6) . . . . ?
C54 C59 C60 O53 -156.7(4) . . . . ?
C55 C54 C59 C58 0.6(6) . . . . ?
C55 C54 C59 C60 179.6(4) . . . . ?
C55 C56 C57 C58 0.6(7) . . . . ?
C55 C56 C57 C62 -179.3(4) . . . . ?
C56 C55 C61 N51 178.0(5) . . . . ?
C56 C57 C58 C59 -1.3(7) . . . . ?
C57 C58 C59 C54 0.6(7) . . . . ?
C57 C58 C59 C60 -178.4(4) . . . . ?
C58 C59 C60 O52 -158.9(4) . . . . ?
C58 C59 C60 O53 22.3(5) . . . . ?
C59 C54 C55 C56 -1.3(6) . . . . ?
C59 C54 C55 C61 -179.8(4) . . . . ?
C61 N51 C51 C52 125.6(4) . . . . ?
C61 C55 C56 C57 179.3(4) . . . . ?
C62 C57 C58 C59 178.7(4) . . . . ?
C63 O53 C60 O52 1.1(6) . . . . ?
C63 O53 C60 C59 179.9(4) . . . . ?
C64 C65 C66 C67 0.7(7) . . . . ?
C64 C65 C71 N52 3.8(7) . . . . ?
C64 C69 C70 O55 -14.7(7) . . . . ?
C64 C69 C70 O56 165.3(4) . . . . ?
C65 C64 C69 C68 -2.1(6) . . . . ?
C65 C64 C69 C70 178.6(4) . . . . ?
C65 C66 C67 C68 -2.8(7) . . . . ?
C65 C66 C67 C72 177.7(4) . . . . ?
C66 C65 C71 N52 -177.3(4) . . . . ?
C66 C67 C68 C69 2.4(7) . . . . ?
C67 C68 C69 C64 0.0(7) . . . . ?
C67 C68 C69 C70 179.4(4) . . . . ?
C68 C69 C70 O55 165.9(4) . . . . ?
C68 C69 C70 O56 -14.0(6) . . . . ?
C69 C64 C65 C66 1.7(6) . . . . ?
C69 C64 C65 C71 -179.5(4) . . . . ?
C71 N52 C53 C52 -127.6(4) . . . . ?
C71 C65 C66 C67 -178.2(4) . . . . ?
C72 C67 C68 C69 -178.0(4) . . . . ?
C73 O56 C70 O55 -2.2(6) . . . . ?
C73 O56 C70 C69 177.8(4) . . . . ?
C74 N53 C84 C78 179.4(4) . . . . ?
C74 C75 C76 N54 72.2(5) . . . . ?
C76 N54 C94 C88 178.6(4) . . . . ?
C77 C78 C79 C80 -1.0(6) . . . . ?
C77 C78 C84 N53 4.0(7) . . . . ?
C77 C82 C83 O58 -12.6(7) . . . . ?
C77 C82 C83 O59 166.8(4) . . . . ?
C78 C77 C82 C81 -0.7(6) . . . . ?
C78 C77 C82 C83 178.5(4) . . . . ?
C78 C79 C80 C81 0.7(6) . . . . ?
C78 C79 C80 C85 177.9(4) . . . . ?
C79 C78 C84 N53 -174.0(4) . . . . ?
C79 C80 C81 C82 -0.4(6) . . . . ?
C80 C81 C82 C77 0.5(6) . . . . ?
C80 C81 C82 C83 -178.8(4) . . . . ?
C81 C82 C83 O58 166.6(4) . . . . ?
C81 C82 C83 O59 -14.0(5) . . . . ?
C82 C77 C78 C79 1.0(6) . . . . ?
C82 C77 C78 C84 -177.0(4) . . . . ?
C84 N53 C74 C75 -125.9(4) . . . . ?
C84 C78 C79 C80 177.1(4) . . . . ?
C85 C80 C81 C82 -177.6(4) . . . . ?
C86 O59 C83 O58 0.1(6) . . . . ?
C86 O59 C83 C82 -179.3(4) . . . . ?
C87 C88 C89 C90 1.5(7) . . . . ?
C87 C88 C94 N54 -1.3(8) . . . . ?
C87 C92 C93 O61 24.7(6) . . . . ?
C87 C92 C93 O62 -156.1(4) . . . . ?
C88 C87 C92 C91 2.5(6) . . . . ?
C88 C87 C92 C93 179.1(4) . . . . ?
C88 C89 C90 C91 -0.8(7) . . . . ?
C88 C89 C90 C95 178.7(4) . . . . ?
C89 C88 C94 N54 -179.9(5) . . . . ?
C89 C90 C91 C92 1.0(7) . . . . ?
C90 C91 C92 C87 -2.0(7) . . . . ?
C90 C91 C92 C93 -178.6(4) . . . . ?
C91 C92 C93 O61 -158.5(4) . . . . ?
C91 C92 C93 O62 20.6(5) . . . . ?
C92 C87 C88 C89 -2.2(6) . . . . ?
C92 C87 C88 C94 179.3(4) . . . . ?
C94 N54 C76 C75 127.0(4) . . . . ?
C94 C88 C89 C90 -179.9(4) . . . . ?
C95 C90 C91 C92 -178.5(4) . . . . ?
C96 O62 C93 O61 -1.4(6) . . . . ?
C96 O62 C93 C92 179.4(3) . . . . ?
Li51 O51 C54 C55 15.5(6) . . . . ?
Li51 O51 C54 C59 -167.3(4) . . . . ?
Li51 O54 C64 C65 -16.6(6) . . . . ?
Li51 O54 C64 C69 165.4(4) . . . . ?
Li51 O60 C87 C88 -94.6(5) . . . . ?
Li51 O60 C87 C92 84.8(5) . . . . ?
Li51 N51 C51 C52 -52.7(5) . . . . ?
Li51 N51 C61 C55 -2.6(7) . . . . ?
Li51 N52 C53 C52 50.1(5) . . . . ?
Li51 N52 C71 C65 3.1(7) . . . . ?
Li52 O51 C54 C55 161.7(4) . . . . ?
Li52 O51 C54 C59 -21.1(6) . . . . ?
Li52 O52 C60 O53 154.1(4) . . . . ?
Li52 O52 C60 C59 -24.6(7) . . . . ?
Li52 O54 C64 C65 -158.6(4) . . . . ?
Li52 O54 C64 C69 23.4(6) . . . . ?
Li52 O55 C70 O56 -169.2(4) . . . . ?
Li52 O55 C70 C69 10.8(7) . . . . ?
Li52 O57 C77 C78 93.8(4) . . . . ?
Li52 O57 C77 C82 -85.7(5) . . . . ?
Li53 O51 C54 C55 -92.6(4) . . . . ?
Li53 O51 C54 C59 84.6(5) . . . . ?
Li53 O57 C77 C78 -16.1(6) . . . . ?
Li53 O57 C77 C82 164.5(4) . . . . ?
Li53 O60 C87 C88 9.3(7) . . . . ?
Li53 O60 C87 C92 -171.2(4) . . . . ?
Li53 N53 C74 C75 53.3(5) . . . . ?
Li53 N53 C84 C78 0.2(7) . . . . ?
Li53 N54 C76 C75 -51.2(5) . . . . ?
Li53 N54 C94 C88 -3.3(7) . . . . ?
Li54 O54 C64 C65 95.1(4) . . . . ?
Li54 O54 C64 C69 -82.9(4) . . . . ?
Li54 O57 C77 C78 -161.1(4) . . . . ?
Li54 O57 C77 C82 19.5(6) . . . . ?
Li54 O58 C83 O59 -171.3(4) . . . . ?
Li54 O58 C83 C82 8.0(7) . . . . ?
Li54 O60 C87 C88 160.4(4) . . . . ?
Li54 O60 C87 C92 -20.2(6) . . . . ?
Li54 O61 C93 O62 155.4(4) . . . . ?
Li54 O61 C93 C92 -25.5(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6784(14)
2 0.3216(14)
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
-0.0000 0.0000 -0.5000 -0.0290 0.0147 -0.0042
1.0003 -0.0002 -1.5004 -0.0267 0.0868 -0.0243
1.0005 -0.0003 0.4998 0.0892 0.0282 -0.0077
-1.0003 0.0002 1.5004 0.0267 -0.0868 0.0243
-1.9992 1.9996 0.5013 -0.0917 -0.0573 0.1813
-1.0005 0.0003 -0.4998 -0.0892 -0.0282 0.0077
1.0020 1.9989 -0.9997 0.0020 0.1151 0.1332
-0.0008 -0.9996 -0.0003 0.0001 -0.0215 -0.0767
0.0008 0.9996 0.0003 -0.0001 0.0215 0.0767
1.0004 -0.0002 -0.5003 0.0312 0.0575 -0.0160
-1.0004 0.0002 0.5003 -0.0312 -0.0575 0.0160
0.0000 -0.0000 0.5000 0.0290 -0.0147 0.0042
