#------------------------------------------------------------------------------
#$Date: 2025-12-10 02:58:29 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304156 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064156.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_7064156
loop_
_publ_author_name
'Bardonov, Daniil'
'Nasyrova, Darina'
'Metlin, Mikhail T.'
'Minyaev, Mikhail E.'
'Taydakov, Ilya V.'
'Roitershtein, Dmitrii M.'
_publ_section_title
;
 Synthesis, Structural and Photophysical Studies of Mono-and Dinuclear
 Alkali Metal 2,6-dibenzhydryl-4-methylphenolates
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03734D
_journal_year                    2026
_chemical_formula_moiety         'C76 H64 Li2 N2 O2, C5 H5 N'
_chemical_formula_sum            'C81 H69 Li2 N3 O2'
_chemical_formula_weight         1130.27
_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             2025-12-03
_audit_creation_method
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_audit_update_record
;
2025-12-03 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.0210(19)
_cell_angle_beta                 83.123(2)
_cell_angle_gamma                83.042(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1331(3)
_cell_length_b                   11.7087(2)
_cell_length_c                   11.9357(3)
_cell_measurement_reflns_used    17754
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.4860
_cell_measurement_theta_min      3.8000
_cell_volume                     1530.92(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -29.80   0.55    0.40    --  -48.15 -71.00  -9.00  164
  2  ω    -23.00  66.10   0.55    0.40    --   48.15 -71.00  -9.00  162
  3  ω     29.00 119.20   0.55    0.40    --   48.15  71.00 120.00  164
  4  ω    -89.00 -18.60   0.55    4.00    --  -90.00  71.00 120.00  128
  5  ω   -161.00 -71.90   0.55    4.00    --  -90.00 -71.00  -9.00  162
  6  ω     92.00 177.25   0.55    4.00    --  111.50  71.00 120.00  155
  7  ω     40.00  87.85   0.55    4.00    --  111.50 -71.00  -9.00   87
  8  ω    -27.00  24.70   0.55    0.40    --  -48.15  19.00  60.00   94
  9  ω    -67.00  23.20   0.55    0.40    --  -48.15  71.00 120.00  164
 10  ω     38.00 119.40   0.55    0.40    --   48.15  38.00  90.00  148
 11  ω    -24.00  41.45   0.55    0.40    --   48.15 -38.00 -90.00  119
 12  ω     34.00  91.75   0.55    0.40    --   48.15-125.00-150.00  105
 13  ω    -71.00 -19.30   0.55    4.00    --  -90.00  61.00 -60.00   94
 14  ω     48.00 129.40   0.55    4.00    --  111.50-150.00 154.23  148
 15  ω    110.00 136.40   0.55    4.00    --  111.50  30.00-180.00   48
 16  ω    104.00 177.15   0.55    4.00    --  111.50  45.00-150.00  133
 17  ω     41.00  67.40   0.55    4.00    --  111.50 -95.00 -30.00   48
 18  ω    101.00 149.40   0.55    4.00    --  111.50  45.00  60.00   88
 19  ω    101.00 152.15   0.55    4.00    --  111.50  15.00 150.00   93
 20  ω     61.00  87.40   0.55    4.00    --  111.50-126.00  71.21   48
 21  ω     56.00  82.40   0.55    4.00    --  111.50-125.00 -30.00   48
 22  ω     85.00 109.75   0.55    4.00    --  111.50-125.00 -90.00   45
 23  ω     66.00  92.40   0.55    4.00    --  111.50 -77.00-120.00   48
 24  ω     41.00  87.20   0.55    4.00    --  111.50 -95.00  90.00   84
 25  ω     44.00 105.05   0.55    4.00    --  111.50-103.00  32.11  111
 26  ω     43.00  69.40   0.55    4.00    --  111.50 -61.00 -90.00   48
 27  ω     41.00  70.70   0.55    4.00    --  111.50 -85.00 -24.35   54
 28  ω     99.00 123.75   0.55    4.00    --  111.50 -85.00 -24.35   45
 29  ω    127.00 153.95   0.55    4.00    --  111.50  45.00  30.00   49
 30  ω     40.00  69.70   0.55    4.00    --  111.50 -61.00  90.00   54
 31  ω     73.00  99.95   0.55    4.00    --  111.50-125.00 -60.00   49
 32  ω     91.00 150.95   0.55    4.00    --  111.50  77.00-150.00  109
 33  ω     40.00 102.70   0.55    4.00    --  111.50 -77.00-180.00  114
 34  ω     40.00  66.40   0.55    4.00    --  111.50 -95.00 -60.00   48
 35  ω     79.00 103.75   0.55    4.00    --  111.50 -95.00 -60.00   45
 36  ω     72.00  98.40   0.55    4.00    --  111.50-100.00 140.04   48
 37  ω     62.00  88.40   0.55    4.00    --  111.50 -77.00  60.00   48
 38  ω     45.00  69.75   0.55    4.00    --  111.50-125.00 -90.00   45
 39  ω     40.00 102.70   0.55    4.00    --  111.50 -77.00 -60.00  114
 40  ω     56.00  82.40   0.55    4.00    --  111.50-104.00 113.63   48
 41  ω     40.00  69.70   0.55    4.00    --  111.50 -61.00-120.00   54
 42  ω     96.00 166.40   0.55    4.00    --  111.50  67.00-115.62  128
 43  ω     65.00 104.05   0.55    4.00    --  111.50-125.00-120.00   71
 44  ω    111.00 176.45   0.55    4.00    --  111.50 125.00-180.00  119
 45  ω     90.00 178.00   0.55    4.00    --  111.50  77.00 -30.00  160
 46  ω    103.00 146.45   0.55    4.00    --  111.50  15.00 -60.00   79
 47  ω    149.00 177.05   0.55    4.00    --  111.50  15.00 -60.00   51
 48  ω     41.00  67.40   0.55    4.00    --  111.50 -83.00 -71.96   48
 49  ω     76.00 102.40   0.55    4.00    --  111.50 -83.00 -71.96   48
 50  ω     43.00  69.40   0.55    4.00    --  111.50 -61.00 120.00   48
 51  ω    100.00 158.30   0.55    4.00    --  111.50  61.00   0.00  106
 52  ω     52.00  76.75   0.55    4.00    --  111.50-146.00-114.78   45
 53  ω     93.00 125.45   0.55    4.00    --  111.50-146.00-114.78   59
 54  ω     44.00  76.45   0.55    4.00    --  111.50 -95.00 150.00   59
 55  ω     43.00  93.05   0.55    4.00    --  111.50-125.00-150.00   91
 56  ω     41.00  70.15   0.55    4.00    --  111.50 -85.00  47.57   53
 57  ω     84.00 110.40   0.55    4.00    --  111.50 -85.00  47.57   48
 58  ω     79.00 105.40   0.55    4.00    --  111.50-109.00 -13.22   48
 59  ω    111.00 146.20   0.55    4.00    --  111.50-173.00  14.55   64
 60  ω     73.00 107.10   0.55    4.00    --  111.50-113.00 150.55   62
 61  ω    122.00 156.10   0.55    4.00    --  111.50   0.00 -60.00   62
 62  ω     79.00 105.40   0.55    4.00    --  111.50-125.00 150.00   48
 63  ω    129.00 155.95   0.55    4.00    --  111.50  45.00 -60.00   49
 64  ω     58.00  89.35   0.55    4.00    --  111.50-140.00  79.82   57
 65  ω     94.00 121.50   0.55    4.00    --  111.50-140.00  79.82   50
 66  ω     96.00 122.40   0.55    4.00    --  111.50 -86.00-166.01   48
 67  ω     68.00  94.40   0.55    4.00    --  111.50 -77.00 -30.00   48
 68  ω     40.00  64.75   0.55    4.00    --  111.50 -61.00-150.00   45
 69  ω     58.00  90.45   0.55    4.00    --  111.50   0.00 -60.00   59
 70  ω    103.00 157.45   0.55    4.00    --  111.50  15.00   0.00   99
 71  ω     50.00  76.40   0.55    4.00    --  111.50-125.00 120.00   48
 72  ω    147.00 173.40   0.55    4.00    --  111.50  45.00  90.00   48
 73  ω    138.00 172.10   0.55    4.00    --  111.50 122.00-130.62   62
 74  ω    110.00 136.95   0.55    4.00    --  111.50  61.00 150.00   49
 75  ω    115.00 160.10   0.55    4.00    --  111.50 125.00-150.00   82
 76  ω     70.00 105.20   0.55    4.00    --  111.50-109.00 175.22   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0028974000
_diffrn_orient_matrix_UB_12      0.1215899000
_diffrn_orient_matrix_UB_13      -0.0586124000
_diffrn_orient_matrix_UB_21      -0.0806763000
_diffrn_orient_matrix_UB_22      -0.0350982000
_diffrn_orient_matrix_UB_23      -0.0851065000
_diffrn_orient_matrix_UB_31      -0.1147385000
_diffrn_orient_matrix_UB_32      0.0401021000
_diffrn_orient_matrix_UB_33      0.0792200000
_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  0.0737
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30287
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.905
_diffrn_reflns_theta_min         3.736
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.118
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6521
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0643
_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)+(0.1299P)²+0.2216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5839
_reflns_number_total             6521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03734d2.cif
_cod_data_source_block           LiOAr_Py
_cod_database_code               7064156
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20H20O4LiN2
_chemical_oxdiff_usercomment     LiOArpy
_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   0.938
_shelx_estimated_absorpt_t_min   0.908
_diffrn_oxdiff_digest_hkl
;
01108c95477bf7c6e61a0f811787cc39903942
;
_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
 N2-C39 \\sim N2-C43
 with sigma of 0.02
 C39-C40 \\sim C42-C43
 with sigma of 0.02
 C40-C41 \\sim C41-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C41)
Uanis(C39) = Uanis(C42)
Uanis(C40) = Uanis(C43)
4. Others
 Fixed Sof: N2(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5) C41(0.5) H41(0.5)
 C42(0.5) H42(0.5) C43(0.5) H43(0.5)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C21(H21)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43)
5.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 2.811
_oxdiff_exptl_absorpt_empirical_full_min 0.442
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
O1 O 0.53872(8) 0.43666(7) 0.40382(8) 0.0233(2) Uani 1 1 d . . . . .
N1 N 0.37811(11) 0.70682(10) 0.35703(11) 0.0292(3) Uani 1 1 d . . . . .
C1 C 0.54159(12) 0.34953(10) 0.33797(11) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.63896(12) 0.32573(10) 0.25205(11) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.64054(12) 0.23283(10) 0.18454(11) 0.0221(3) Uani 1 1 d . . . . .
H3 H 0.706467 0.218145 0.127177 0.027 Uiso 1 1 calc R U . . .
C4 C 0.54805(12) 0.16084(10) 0.19884(12) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.45209(12) 0.18479(11) 0.28306(12) 0.0230(3) Uani 1 1 d . . . . .
H5 H 0.388043 0.137018 0.293649 0.028 Uiso 1 1 calc R U . . .
C6 C 0.44720(12) 0.27674(10) 0.35229(11) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.73848(12) 0.40575(10) 0.23735(11) 0.0218(3) Uani 1 1 d . . . . .
H7 H 0.748364 0.426621 0.315297 0.026 Uiso 1 1 calc R U . . .
C8 C 0.70022(12) 0.51916(11) 0.17337(12) 0.0250(3) Uani 1 1 d . . . . .
C9 C 0.72198(13) 0.62289(12) 0.21332(14) 0.0297(3) Uani 1 1 d . . . . .
H9 H 0.760055 0.622198 0.280502 0.036 Uiso 1 1 calc R U . . .
C10 C 0.68861(15) 0.72796(12) 0.15600(16) 0.0372(4) Uani 1 1 d . . . . .
H10 H 0.703300 0.798093 0.184616 0.045 Uiso 1 1 calc R U . . .
C11 C 0.63427(14) 0.72969(13) 0.05773(16) 0.0395(4) Uani 1 1 d . . . . .
H11 H 0.611407 0.801093 0.018795 0.047 Uiso 1 1 calc R U . . .
C12 C 0.61295(14) 0.62709(14) 0.01567(15) 0.0354(4) Uani 1 1 d . . . . .
H12 H 0.576518 0.628157 -0.052475 0.042 Uiso 1 1 calc R U . . .
C13 C 0.64531(13) 0.52244(12) 0.07399(13) 0.0297(3) Uani 1 1 d . . . . .
H13 H 0.629694 0.452540 0.045555 0.036 Uiso 1 1 calc R U . . .
C14 C 0.86229(12) 0.34692(11) 0.19056(12) 0.0240(3) Uani 1 1 d . . . . .
C15 C 0.92084(13) 0.37466(12) 0.08437(13) 0.0293(3) Uani 1 1 d . . . . .
H15 H 0.882999 0.432929 0.036555 0.035 Uiso 1 1 calc R U . . .
C16 C 1.03474(15) 0.31767(14) 0.04733(15) 0.0362(4) Uani 1 1 d . . . . .
H16 H 1.074008 0.337845 -0.025212 0.043 Uiso 1 1 calc R U . . .
C17 C 1.09078(14) 0.23207(13) 0.11552(15) 0.0346(4) Uani 1 1 d . . . . .
H17 H 1.167987 0.193028 0.089903 0.041 Uiso 1 1 calc R U . . .
C18 C 1.03337(13) 0.20384(12) 0.22135(14) 0.0315(3) Uani 1 1 d . . . . .
H18 H 1.071099 0.144870 0.268516 0.038 Uiso 1 1 calc R U . . .
C19 C 0.92095(13) 0.26128(12) 0.25884(13) 0.0276(3) Uani 1 1 d . . . . .
H19 H 0.883168 0.242060 0.332243 0.033 Uiso 1 1 calc R U . . .
C20 C 0.55417(13) 0.05718(12) 0.12829(13) 0.0280(3) Uani 1 1 d . . . . .
H20A H 0.473125 0.050562 0.106863 0.042 Uiso 1 1 calc R U . . .
H20B H 0.582119 -0.012677 0.172363 0.042 Uiso 1 1 calc R U . . .
H20C H 0.611216 0.066594 0.060001 0.042 Uiso 1 1 calc R U . . .
C21 C 0.34022(12) 0.30884(10) 0.44017(11) 0.0222(3) Uani 1 1 d . . . . .
H21 H 0.375524 0.339471 0.503631 0.027 Uiso 1 1 calc R U . . .
C22 C 0.25416(12) 0.40866(11) 0.39482(12) 0.0241(3) Uani 1 1 d . . . . .
C23 C 0.19750(13) 0.49187(12) 0.46743(14) 0.0293(3) Uani 1 1 d . . . . .
H23 H 0.214811 0.487081 0.543758 0.035 Uiso 1 1 calc R U . . .
C24 C 0.11582(14) 0.58210(13) 0.43011(16) 0.0353(4) Uani 1 1 d . . . . .
H24 H 0.078426 0.638483 0.480721 0.042 Uiso 1 1 calc R U . . .
C25 C 0.08913(14) 0.58964(14) 0.31954(16) 0.0382(4) Uani 1 1 d . . . . .
H25 H 0.033566 0.651120 0.293754 0.046 Uiso 1 1 calc R U . . .
C26 C 0.14411(16) 0.50679(15) 0.24657(16) 0.0398(4) Uani 1 1 d . . . . .
H26 H 0.125220 0.510774 0.170759 0.048 Uiso 1 1 calc R U . . .
C27 C 0.22723(14) 0.41740(13) 0.28410(14) 0.0325(3) Uani 1 1 d . . . . .
H27 H 0.265729 0.361932 0.232995 0.039 Uiso 1 1 calc R U . . .
C28 C 0.27365(12) 0.20776(11) 0.49235(11) 0.0237(3) Uani 1 1 d . . . . .
C29 C 0.14973(13) 0.20457(12) 0.48786(13) 0.0286(3) Uani 1 1 d . . . . .
H29 H 0.105590 0.263391 0.445346 0.034 Uiso 1 1 calc R U . . .
C30 C 0.08954(14) 0.11622(13) 0.54492(15) 0.0335(3) Uani 1 1 d . . . . .
H30 H 0.004744 0.115676 0.541841 0.040 Uiso 1 1 calc R U . . .
C31 C 0.15308(16) 0.02940(13) 0.60597(14) 0.0352(4) Uani 1 1 d . . . . .
H31 H 0.111889 -0.030404 0.645418 0.042 Uiso 1 1 calc R U . . .
C32 C 0.27730(15) 0.02980(12) 0.60951(13) 0.0332(3) Uani 1 1 d . . . . .
H32 H 0.321546 -0.030428 0.650288 0.040 Uiso 1 1 calc R U . . .
C33 C 0.33687(13) 0.11890(12) 0.55303(13) 0.0289(3) Uani 1 1 d . . . . .
H33 H 0.421755 0.119015 0.555959 0.035 Uiso 1 1 calc R U . . .
C34 C 0.33112(14) 0.80544(13) 0.40479(14) 0.0327(3) Uani 1 1 d . . . . .
H34 H 0.332055 0.809809 0.483861 0.039 Uiso 1 1 calc R U . . .
C35 C 0.28135(15) 0.90110(13) 0.34396(15) 0.0350(3) Uani 1 1 d . . . . .
H35 H 0.248757 0.969417 0.380544 0.042 Uiso 1 1 calc R U . . .
C36 C 0.28023(16) 0.89490(14) 0.22971(15) 0.0377(4) Uani 1 1 d . . . . .
H36 H 0.247063 0.959125 0.185668 0.045 Uiso 1 1 calc R U . . .
C37 C 0.32834(18) 0.79324(15) 0.17937(15) 0.0424(4) Uani 1 1 d . . . . .
H37 H 0.327870 0.786444 0.100572 0.051 Uiso 1 1 calc R U . . .
C38 C 0.37682(15) 0.70232(13) 0.24620(14) 0.0349(3) Uani 1 1 d . . . . .
H38 H 0.410827 0.633388 0.211366 0.042 Uiso 1 1 calc R U . . .
Li1 Li 0.4291(2) 0.5620(2) 0.4457(2) 0.0286(5) Uani 1 1 d . . . . .
N2 N 0.115(2) 0.929(2) -0.0004(14) 0.0467(18) Uani 0.5 1 d D . P A -1
C39 C 0.1078(15) 0.999(3) -0.087(2) 0.0430(19) Uani 0.5 1 d D . P A -1
H39 H 0.175250 0.997581 -0.144258 0.052 Uiso 0.5 1 calc R U P A -1
C40 C 0.0064(9) 1.0765(12) -0.1018(11) 0.0412(15) Uani 0.5 1 d D . P A -1
H40 H 0.006640 1.128867 -0.166267 0.049 Uiso 0.5 1 calc R U P A -1
C41 C -0.099(3) 1.078(3) -0.0206(17) 0.0467(18) Uani 0.5 1 d D . P A -1
H41 H -0.172444 1.126495 -0.030206 0.056 Uiso 0.5 1 calc R U P A -1
C42 C -0.0839(15) 1.003(2) 0.075(2) 0.0430(19) Uani 0.5 1 d D . P A -1
H42 H -0.147820 1.000424 0.135239 0.052 Uiso 0.5 1 calc R U P A -1
C43 C 0.0244(9) 0.9318(12) 0.0812(11) 0.0412(15) Uani 0.5 1 d D . P A -1
H43 H 0.033686 0.883227 0.147510 0.049 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_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
C1 O1 Li1 136.32(12) . . ?
C1 O1 Li1 130.56(10) . 2_666 ?
Li1 O1 Li1 81.89(12) . 2_666 ?
C34 N1 Li1 123.36(13) . . ?
C38 N1 C34 117.77(13) . . ?
C38 N1 Li1 118.37(12) . . ?
O1 C1 C2 121.19(12) . . ?
O1 C1 C6 120.76(12) . . ?
C2 C1 C6 118.05(12) . . ?
C1 C2 C7 117.14(11) . . ?
C3 C2 C1 120.12(12) . . ?
C3 C2 C7 122.74(12) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.90(12) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C20 121.15(12) . . ?
C5 C4 C3 117.85(12) . . ?
C5 C4 C20 120.96(12) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 121.99(12) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C21 116.80(11) . . ?
C5 C6 C1 120.09(12) . . ?
C5 C6 C21 123.01(12) . . ?
C2 C7 H7 105.7 . . ?
C2 C7 C8 112.21(11) . . ?
C2 C7 C14 113.15(10) . . ?
C8 C7 H7 105.7 . . ?
C14 C7 H7 105.7 . . ?
C14 C7 C8 113.57(11) . . ?
C9 C8 C7 119.76(13) . . ?
C9 C8 C13 118.40(13) . . ?
C13 C8 C7 121.83(12) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.96(15) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.90(15) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.09(13) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.73(16) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.91(15) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C7 123.74(12) . . ?
C15 C14 C19 118.12(13) . . ?
C19 C14 C7 118.14(12) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.63(14) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.46(15) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.39(14) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.24(14) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.15(14) . . ?
C18 C19 H19 119.4 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C21 H21 105.8 . . ?
C6 C21 C22 110.87(10) . . ?
C6 C21 C28 114.86(10) . . ?
C22 C21 H21 105.8 . . ?
C28 C21 H21 105.8 . . ?
C28 C21 C22 112.79(11) . . ?
C23 C22 C21 119.45(13) . . ?
C27 C22 C21 122.17(12) . . ?
C27 C22 C23 118.34(13) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.12(15) . . ?
C22 C23 Li1 82.70(10) . . ?
C24 C23 H23 119.4 . . ?
C24 C23 Li1 109.27(11) . . ?
Li1 C23 H23 78.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.04(15) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.44(14) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.23(16) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.81(15) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C21 122.36(12) . . ?
C29 C28 C33 118.39(12) . . ?
C33 C28 C21 119.12(12) . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.88(13) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.10(14) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.84(13) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.81(14) . . ?
C33 C32 H32 120.1 . . ?
C28 C33 C32 120.94(14) . . ?
C28 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
N1 C34 H34 118.5 . . ?
N1 C34 C35 123.00(15) . . ?
C35 C34 H34 118.5 . . ?
C34 C35 H35 120.7 . . ?
C36 C35 C34 118.52(14) . . ?
C36 C35 H35 120.7 . . ?
C35 C36 H36 120.5 . . ?
C35 C36 C37 119.01(15) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 120.7 . . ?
C38 C37 C36 118.67(16) . . ?
C38 C37 H37 120.7 . . ?
N1 C38 C37 123.03(14) . . ?
N1 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
O1 Li1 O1 98.11(12) . 2_666 ?
O1 Li1 N1 130.03(15) . . ?
O1 Li1 N1 121.66(13) 2_666 . ?
O1 Li1 C23 102.85(11) 2_666 . ?
O1 Li1 C23 107.47(11) . . ?
O1 Li1 Li1 49.52(9) . 2_666 ?
O1 Li1 Li1 48.59(9) 2_666 2_666 ?
N1 Li1 C23 92.85(10) . . ?
N1 Li1 Li1 152.94(19) . 2_666 ?
Li1 Li1 C23 113.47(15) 2_666 . ?
C39 N2 C43 120(2) . . ?
N2 C39 H39 118.5 . . ?
N2 C39 C40 122.9(16) . . ?
C40 C39 H39 118.5 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(16) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 123.0 . . ?
C42 C41 C40 114(2) . . ?
C42 C41 H41 123.0 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(17) . . ?
C43 C42 H42 120.1 . . ?
N2 C43 C42 123.0(16) . . ?
N2 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
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
O1 C1 1.3255(16) . ?
O1 Li1 1.848(3) . ?
O1 Li1 1.874(3) 2_666 ?
N1 C34 1.344(2) . ?
N1 C38 1.329(2) . ?
N1 Li1 1.995(3) . ?
C1 C2 1.4158(18) . ?
C1 C6 1.4190(18) . ?
C2 C3 1.3952(18) . ?
C2 C7 1.5226(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3958(18) . ?
C4 C5 1.3927(19) . ?
C4 C20 1.5149(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3941(18) . ?
C6 C21 1.5189(17) . ?
C7 H7 1.0000 . ?
C7 C8 1.5257(17) . ?
C7 C14 1.5249(18) . ?
C8 C9 1.393(2) . ?
C8 C13 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.397(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.397(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(2) . ?
C14 C19 1.3970(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.5304(17) . ?
C21 C28 1.5289(17) . ?
C22 C23 1.391(2) . ?
C22 C27 1.384(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(2) . ?
C23 Li1 2.777(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.397(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(2) . ?
C28 C33 1.3938(19) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.386(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.372(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(2) . ?
C38 H38 0.9500 . ?
Li1 Li1 2.439(5) 2_666 ?
N2 C39 1.284(19) . ?
N2 C43 1.314(15) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.43(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.41(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(10) . ?
C43 H43 0.9500 . ?
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 C1 C2 C3 179.37(11) . . . . ?
O1 C1 C2 C7 -1.13(18) . . . . ?
O1 C1 C6 C5 -179.39(11) . . . . ?
O1 C1 C6 C21 4.15(18) . . . . ?
N1 C34 C35 C36 -0.1(2) . . . . ?
C1 O1 Li1 O1 143.31(14) . . . 2_666 ?
C1 O1 Li1 N1 -72.4(2) . . . . ?
C1 O1 Li1 C23 37.0(2) . . . . ?
C1 O1 Li1 Li1 143.31(14) . . . 2_666 ?
C1 C2 C3 C4 -0.12(19) . . . . ?
C1 C2 C7 C8 -78.37(15) . . . . ?
C1 C2 C7 C14 151.51(12) . . . . ?
C1 C6 C21 C22 77.68(14) . . . . ?
C1 C6 C21 C28 -153.00(12) . . . . ?
C2 C1 C6 C5 0.14(19) . . . . ?
C2 C1 C6 C21 -176.32(11) . . . . ?
C2 C3 C4 C5 0.41(19) . . . . ?
C2 C3 C4 C20 -177.19(12) . . . . ?
C2 C7 C8 C9 134.26(13) . . . . ?
C2 C7 C8 C13 -46.82(17) . . . . ?
C2 C7 C14 C15 113.13(15) . . . . ?
C2 C7 C14 C19 -67.70(16) . . . . ?
C3 C2 C7 C8 101.12(14) . . . . ?
C3 C2 C7 C14 -29.00(18) . . . . ?
C3 C4 C5 C6 -0.44(19) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C4 C5 C6 C21 176.40(12) . . . . ?
C5 C6 C21 C22 -98.66(14) . . . . ?
C5 C6 C21 C28 30.65(18) . . . . ?
C6 C1 C2 C3 -0.16(18) . . . . ?
C6 C1 C2 C7 179.33(11) . . . . ?
C6 C21 C22 C23 -143.25(13) . . . . ?
C6 C21 C22 C27 38.90(17) . . . . ?
C6 C21 C28 C29 -122.47(14) . . . . ?
C6 C21 C28 C33 61.82(17) . . . . ?
C7 C2 C3 C4 -179.59(12) . . . . ?
C7 C8 C9 C10 179.58(13) . . . . ?
C7 C8 C13 C12 -178.86(12) . . . . ?
C7 C14 C15 C16 179.53(14) . . . . ?
C7 C14 C19 C18 179.62(13) . . . . ?
C8 C7 C14 C15 -16.30(19) . . . . ?
C8 C7 C14 C19 162.87(12) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C9 C8 C13 C12 0.1(2) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C13 0.8(2) . . . . ?
C11 C12 C13 C8 -0.8(2) . . . . ?
C13 C8 C9 C10 0.6(2) . . . . ?
C14 C7 C8 C9 -95.84(15) . . . . ?
C14 C7 C8 C13 83.08(16) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C15 C14 C19 C18 -1.2(2) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 C14 1.2(2) . . . . ?
C19 C14 C15 C16 0.4(2) . . . . ?
C20 C4 C5 C6 177.17(12) . . . . ?
C21 C22 C23 C24 -178.07(13) . . . . ?
C21 C22 C23 Li1 73.79(12) . . . . ?
C21 C22 C27 C26 177.12(14) . . . . ?
C21 C28 C29 C30 -174.19(13) . . . . ?
C21 C28 C33 C32 174.85(13) . . . . ?
C22 C21 C28 C29 5.90(19) . . . . ?
C22 C21 C28 C33 -169.81(12) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C23 C22 C27 C26 -0.7(2) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C26 C27 C22 1.3(3) . . . . ?
C27 C22 C23 C24 -0.1(2) . . . . ?
C27 C22 C23 Li1 -108.28(13) . . . . ?
C28 C21 C22 C23 86.33(15) . . . . ?
C28 C21 C22 C27 -91.52(15) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C29 C28 C33 C32 -1.0(2) . . . . ?
C29 C30 C31 C32 -0.6(2) . . . . ?
C30 C31 C32 C33 1.1(2) . . . . ?
C31 C32 C33 C28 -0.3(2) . . . . ?
C33 C28 C29 C30 1.6(2) . . . . ?
C34 N1 C38 C37 -0.9(2) . . . . ?
C34 C35 C36 C37 0.3(2) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 N1 1.0(3) . . . . ?
C38 N1 C34 C35 0.4(2) . . . . ?
Li1 O1 C1 C2 127.02(16) . . . . ?
Li1 O1 C1 C2 -104.12(16) 2_666 . . . ?
Li1 O1 C1 C6 75.40(18) 2_666 . . . ?
Li1 O1 C1 C6 -53.5(2) . . . . ?
Li1 O1 Li1 O1 0.001(0) 2_666 . . 2_666 ?
Li1 O1 Li1 N1 144.3(2) 2_666 . . . ?
Li1 O1 Li1 C23 -106.28(14) 2_666 . . . ?
Li1 N1 C34 C35 -171.34(15) . . . . ?
Li1 N1 C38 C37 171.32(16) . . . . ?
Li1 C23 C24 C25 93.56(16) . . . . ?
N2 C39 C40 C41 -2(4) . . . . ?
C39 N2 C43 C42 5(3) . . . . ?
C39 C40 C41 C42 5(3) . . . . ?
C40 C41 C42 C43 -3(4) . . . . ?
C41 C42 C43 N2 -2(4) . . . . ?
C43 N2 C39 C40 -2(5) . . . . ?
