#------------------------------------------------------------------------------
#$Date: 2025-11-29 18:37:42 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303523 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/56/1575611.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_1575611
loop_
_publ_author_name
'Jones, Rebecca S.'
'Krämer, Tobias'
'Nichol, Gary S.'
'Mahon, Mary F.'
'Kragskow, Jon G. C.'
'Uzelac, Marina'
_publ_section_title
;
 A direct comparison of lithium tetra(n-butyl) manganate(II) and
 magnesiate: structural insights and catalytic hydroamination of styrenes.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15834
_journal_page_last               15837
_journal_paper_doi               10.1039/d5cc04144a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C44 H112 Li4 Mg2 N12'
_chemical_formula_sum            'C44 H112 Li4 Mg2 N12'
_chemical_formula_weight         885.83
_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
_audit_creation_date             2025-07-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7308)
;
_audit_update_record
;
2025-07-21 deposited with the CCDC.	2025-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.3020(10)
_cell_angle_beta                 95.8980(10)
_cell_angle_gamma                98.2070(10)
_cell_formula_units_Z            2
_cell_length_a                   10.52080(10)
_cell_length_b                   16.6818(2)
_cell_length_c                   17.4957(2)
_cell_measurement_reflns_used    32654
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      78.8400
_cell_measurement_theta_min      4.2470
_cell_volume                     2928.16(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  58.00   0.50    2.00    --   50.88 -71.00 -91.00  144
  2  ω    -60.00  12.00   0.50    2.00    --  -52.88  71.00  39.00  144
  3  ω    -65.00 -14.00   0.50    2.00    --  -78.40  71.00  39.00  102
  4  ω   -143.00 -95.00   0.50    2.00    --  -78.40 -71.00 -91.00   96
  5  ω    117.00 169.00   0.50    2.00    --  103.80  71.00  39.00  104
  6  ω     39.00  65.00   0.50    2.00    --  103.80 -71.00 -91.00   52
  7  ω    -32.00  -2.00   0.50    2.00    --    2.00 114.00  89.38   60
  8  ω    -19.00   8.00   0.50    2.00    --    6.00  98.00-118.17   54
  9  ω     10.00  37.00   0.50    2.00    --   18.00  72.00  -7.40   54
 10  ω     16.00  42.00   0.50    2.00    --   22.00  69.00-165.11   52
 11  ω     25.00  51.00   0.50    2.00    --   30.00  66.00  37.91   52
 12  ω     25.00  51.00   0.50    2.00    --   30.00  66.00 -52.63   52
 13  ω     25.00  51.00   0.50    2.00    --   30.00  66.00-126.94   52
 14  ω     25.00  51.00   0.50    2.00    --   30.00  66.00 -99.85   52
 15  ω     25.00  51.00   0.50    2.00    --   30.00  66.00 125.97   52
 16  ω     25.00  51.00   0.50    2.00    --   30.00  66.00   1.23   52
 17  ω     25.00  51.00   0.50    2.00    --   30.00  66.00  84.60   52
 18  ω     31.00  58.00   0.50    2.00    --   34.00  62.00-169.20   54
 19  ω     33.00  59.00   0.50    2.00    --   34.00  58.00  -9.63   52
 20  ω     31.00  58.00   0.50    2.00    --   34.00  61.00 164.54   54
 21  ω     32.00  59.00   0.50    2.00    --   34.00  60.00 -66.78   54
 22  ω     31.00  58.00   0.50    2.00    --   34.00  61.00  93.77   54
 23  ω     31.00  58.00   0.50    2.00    --   34.00  62.00  19.16   54
 24  ω     31.00  58.00   0.50    2.00    --   34.00  62.00 124.58   54
 25  ω     31.00  58.00   0.50    2.00    --   34.00  62.00-141.73   54
 26  ω     46.00 116.00   0.50    2.00    --   46.00  54.00 -97.15  140
 27  ω     50.00 120.00   0.50    2.00    --   50.00  54.00 118.10  140
 28  ω     50.00 120.00   0.50    2.00    --   50.00  54.00 100.67  140
 29  ω     50.00 120.00   0.50    2.00    --   50.00  54.00  47.00  140
 30  ω     51.00 121.00   0.50    2.00    --   50.88  51.00 166.20  140
 31  ω     51.00 121.00   0.50    2.00    --   50.88  53.00  72.21  140
 32  ω     52.00 121.00   0.50    2.00    --   50.88  50.00 -24.02  138
 33  ω     51.00 121.00   0.50    2.00    --   50.88  52.00-147.16  140
 34  ω     51.00 121.00   0.50    2.00    --   50.88  52.00-175.56  140
 35  ω     51.00 121.00   0.50    2.00    --   50.88  52.00 141.51  140
 36  ω     51.00 121.00   0.50    2.00    --   50.88  52.00-116.24  140
 37  ω     51.00 121.00   0.50    2.00    --   50.88  52.00 -82.91  140
 38  ω     51.00 121.00   0.50    2.00    --   50.88  51.00 -54.29  140
 39  ω     51.00 121.00   0.50    2.00    --   50.88  52.00  11.22  140
 40  ω      8.00  89.00   0.50    2.00    --   70.00 -88.00 -61.80  162
 41  ω   -146.00 -79.00   0.50    2.00    --  -78.40 -61.00 -90.00  134
 42  ω   -146.00 -79.00   0.50    2.00    --  -78.40 -61.00  30.00  134
 43  ω    -51.00 -10.00   0.50    2.00    --  -78.40  61.00-180.00   82
 44  ω   -146.00 -79.00   0.50    2.00    --  -78.40 -61.00  60.00  134
 45  ω    -51.00 -10.00   0.50    2.00    --  -78.40  61.00  90.00   82
 46  ω   -146.00 -79.00   0.50    2.00    --  -78.40 -61.00 -30.00  134
 47  ω    -51.00 -10.00   0.50    2.00    --  -78.40  61.00   0.00   82
 48  ω   -146.00 -79.00   0.50    2.00    --  -78.40 -61.00 150.00  134
 49  ω   -149.00 -81.00   0.50    2.00    --  -78.40 -45.00  60.00  136
 50  ω   -149.00 -81.00   0.50    2.00    --  -78.40 -45.00-180.00  136
 51  ω   -104.00 -79.00   0.50    2.00    --  -78.40 -61.00-180.00   50
 52  ω   -140.00-114.00   0.50    2.00    --  -78.40 -61.00-150.00   52
 53  ω   -109.00 -79.00   0.50    2.00    --  -78.40 -61.00 -60.00   60
 54  ω    -57.00 -17.00   0.50    2.00    --  -78.40  77.00-150.00   80
 55  ω   -116.00 -84.00   0.50    2.00    --  -78.40 -45.00-120.00   64
 56  ω   -108.00 -81.00   0.50    2.00    --  -78.40 -45.00  90.00   54
 57  ω   -109.00 -79.00   0.50    2.00    --  -78.40 -61.00-150.00   60
 58  ω   -113.00 -87.00   0.50    2.00    --  -78.40 -45.00 -30.00   52
 59  ω   -107.00 -80.00   0.50    2.00    --  -78.40 -61.00 -30.00   54
 60  ω   -114.00 -83.00   0.50    2.00    --  -78.40 -45.00 -60.00   62
 61  ω   -111.00 -85.00   0.50    2.00    --  -78.40 -45.00 -90.00   52
 62  ω   -105.00 -79.00   0.50    2.00    --  -78.40 -61.00   0.00   52
 63  ω   -107.00 -79.00   0.50    2.00    --  -78.40 -61.00  90.00   56
 64  ω   -146.00-113.00   0.50    2.00    --  -78.40 -61.00  90.00   66
 65  ω   -132.00 -79.00   0.50    2.00    --  -78.40 -61.00-120.00  106
 66  ω   -109.00 -83.00   0.50    2.00    --  -78.40 -45.00 150.00   52
 67  ω   -141.00-115.00   0.50    2.00    --  -78.40 -61.00  60.00   52
 68  ω    -57.00 -17.00   0.50    2.00    --  -78.40  77.00 120.00   80
 69  ω   -113.00 -79.00   0.50    2.00    --  -78.40 -61.00 120.00   68
 70  ω   -144.00-119.00   0.50    2.00    --  -78.40 -61.00 -60.00   50
 71  ω    137.00 172.00   0.50    2.00    --  103.80  61.00  60.00   70
 72  ω    101.00 139.00   0.50    2.00    --  103.80  61.00 -90.00   76
 73  ω    147.00 172.00   0.50    2.00    --  103.80  61.00-120.00   50
 74  ω    101.00 131.00   0.50    2.00    --  103.80  61.00-120.00   60
 75  ω    102.00 128.00   0.50    2.00    --  103.80  61.00  60.00   52
 76  ω    121.00 150.00   0.50    2.00    --  103.80 125.00 120.00   58
 77  ω    144.00 170.00   0.50    2.00    --  103.80  61.00 -30.00   52
 78  ω    102.00 128.00   0.50    2.00    --  103.80  61.00 -30.00   52
 79  ω     43.00  92.00   0.50    2.00    --  103.80 -95.00 120.00   98
 80  ω    132.00 172.00   0.50    2.00    --  103.80  61.00 -60.00   80
 81  ω    101.00 126.00   0.50    2.00    --  103.80  61.00 -60.00   50
 82  ω    101.00 171.00   0.50    2.00    --  103.80  61.00 120.00  140
 83  ω    101.00 171.00   0.50    2.00    --  103.80  61.00  90.00  140
 84  ω    102.00 164.00   0.50    2.00    --  103.80  61.00  30.00  124
 85  ω    101.00 172.00   0.50    2.00    --  103.80  61.00-150.00  142
 86  ω    107.00 133.00   0.50    2.00    --  103.80  45.00 150.00   52
 87  ω     39.00 100.00   0.50    2.00    --  103.80-125.00-180.00  122
 88  ω    123.00 165.00   0.50    2.00    --  103.80 125.00   0.00   84
 89  ω    146.00 172.00   0.50    2.00    --  103.80  61.00   0.00   52
 90  ω    125.00 151.00   0.50    2.00    --  103.80 125.00-180.00   52
 91  ω    101.00 127.00   0.50    2.00    --  103.80  61.00   0.00   52
 92  ω    107.00 134.00   0.50    2.00    --  103.80  45.00  30.00   54
 93  ω    101.00 169.00   0.50    2.00    --  103.80  61.00 150.00  136
 94  ω    106.00 131.00   0.50    2.00    --  103.80  45.00 -90.00   50
 95  ω    106.00 145.00   0.50    2.00    --  103.80  45.00-180.00   78
 96  ω     41.00  92.00   0.50    2.00    --  103.80 -95.00-150.00  102
 97  ω    108.00 134.00   0.50    2.00    --  103.80  45.00 120.00   52
 98  ω     44.00  91.00   0.50    2.00    --  103.80 -95.00 -60.00   94
 99  ω    106.00 132.00   0.50    2.00    --  103.80  45.00  90.00   52
100  ω    107.00 132.00   0.50    2.00    --  103.80  45.00  60.00   50
101  ω    110.00 169.00   0.50    2.00    --  103.80  45.00   0.00  118
102  ω    107.00 165.00   0.50    2.00    --  103.80  45.00 -30.00  116
103  ω    123.00 152.00   0.50    2.00    --  103.80 125.00  90.00   58
104  ω     44.00  92.00   0.50    2.00    --  103.80 -95.00 -90.00   96
105  ω    106.00 150.00   0.50    2.00    --  103.80  45.00 -60.00   88
106  ω    109.00 168.00   0.50    2.00    --  103.80 125.00-120.00  118
107  ω    142.00 168.00   0.50    2.00    --  103.80  45.00-120.00   52
108  ω    108.00 134.00   0.50    2.00    --  103.80  45.00-120.00   52
109  ω     43.00  92.00   0.50    2.00    --  103.80 -95.00  30.00   98
110  ω    106.00 147.00   0.50    2.00    --  103.80  45.00-150.00   82
111  ω    119.00 159.00   0.50    2.00    --  103.80 125.00 150.00   80
112  ω    101.00 170.00   0.50    2.00    --  103.80  61.00-180.00  138
113  ω     43.00  92.00   0.50    2.00    --  103.80 -95.00  90.00   98
114  ω     44.00  92.00   0.50    2.00    --  103.80 -95.00  60.00   96
115  ω     46.00  93.00   0.50    2.00    --  107.75-102.00-174.58   94
116  ω     59.00  92.00   0.50    2.00    --  107.75 -98.00  84.61   66
117  ω     62.00  91.00   0.50    2.00    --  107.75 -97.00 155.82   58
118  ω     46.00  93.00   0.50    2.00    --  107.75-102.00-116.84   94
119  ω     45.00  92.00   0.50    2.00    --  107.75 -95.00 -39.46   94
120  ω     67.00  92.00   0.50    2.00    --  107.75 -89.00 -23.69   50
121  ω     68.00  93.00   0.50    2.00    --  107.75 -96.00   6.92   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876645000
_diffrn_orient_matrix_UB_12      -0.0008535000
_diffrn_orient_matrix_UB_13      -0.0654027000
_diffrn_orient_matrix_UB_21      0.0472024000
_diffrn_orient_matrix_UB_22      0.0947661000
_diffrn_orient_matrix_UB_23      0.0325134000
_diffrn_orient_matrix_UB_31      0.1114338000
_diffrn_orient_matrix_UB_32      -0.0172648000
_diffrn_orient_matrix_UB_33      0.0549338000
_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  0.0463
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            117165
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.728
_diffrn_reflns_theta_min         2.621
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       plank
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         20292
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0667P)²+0.3145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16502
_reflns_number_total             20292
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9799° 
around [0.30 0.90 -0.30] (reciprocal) or [0.70 0.71 0.00] (direct)
;
_cod_data_source_file            d5cc04144a2.cif
_cod_data_source_block           y24mu11_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 1575607--1575611.cif.'
_cod_database_code               1575611
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Li2 Mg N8 C28 H50'
_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.
;
_diffrn_oxdiff_ac3_digest_hkl    41a21024062fbc69fc5758de912d0c1f801e33
_diffrn_oxdiff_digest_hkl
;
434511431de54874705f77839e18d08ecd6c07
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9108(3)
 0.0892(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N8-C27 \\sim N8-C27A
 with sigma of 0.02
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 N8-C28 \\sim N8-C28A
 with sigma of 0.04
 C25-C26 \\sim C25-C26A
 with sigma of 0.02
4. Others
 Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27)=Sof(H27A)=Sof(H27B)=FVAR(1)
 Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C41(H41A,H41B), C7(H7A,H7B), C18(H18A,H18B), C17(H17A,H17B),
 C11(H11A,H11B), C1(H1A,H1B), C9(H9A,H9B), C33(H33A,H33B), C13(H13A,H13B),
 C31(H31A,H31B), C5(H5A,H5B), C3(H3A,H3B), C25(H25A,H25B), C25(H25C,H25D),
 C23(H23A,H23B), C15(H15A,H15B), C37(H37A,H37B), C29(H29A,H29B), C35(H35A,H35B),
  C27(H27A,H27B), C27A(H27C,H27D)
5.b Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C34(H34A,H34B,H34C), C2(H2A,H2B,H2C), C20(H20A,H20B,H20C), C6(H6A,H6B,H6C),
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C40(H40A,H40B,H40C), C22(H22A,H22B,
 H22C), C39(H39A,H39B,H39C), C32(H32A,H32B,H32C), C24(H24A,H24B,H24C), C38(H38A,
 H38B,H38C), C30(H30A,H30B,H30C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C16(H16A,H16B,H16C), C28(H28A,H28B,
 H28C), C28A(H28D,H28E,H28F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.716
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
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
Mg1 Mg 0.51481(4) 0.78025(2) 0.75020(2) 0.02141(10) Uani 1 1 d . . . . .
Mg2 Mg 0.95764(4) 0.72415(2) 0.25053(2) 0.02392(10) Uani 1 1 d . . . . .
N9 N 1.03791(10) 0.61985(6) 0.26704(6) 0.0262(2) Uani 1 1 d . . . . .
N2 N 0.43497(10) 0.75262(6) 0.84770(6) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.43344(10) 0.88983(6) 0.75282(6) 0.0254(2) Uani 1 1 d . . . . .
N7 N 0.99093(10) 0.82987(6) 0.34562(6) 0.0264(2) Uani 1 1 d . . . . .
N4 N 0.71771(10) 0.79510(7) 0.75742(6) 0.0259(2) Uani 1 1 d . . . . .
N3 N 0.47664(10) 0.68548(6) 0.64396(6) 0.0271(2) Uani 1 1 d . . . . .
N11 N 0.32854(11) 0.95228(7) 0.94944(7) 0.0337(3) Uani 1 1 d . . . . .
N10 N 1.04479(12) 0.73520(7) 0.14947(6) 0.0319(2) Uani 1 1 d . . . . .
N8 N 0.75227(11) 0.70865(7) 0.23964(7) 0.0314(2) Uani 1 1 d D . . . .
N12 N 1.15538(11) 0.53739(7) 0.07349(6) 0.0299(2) Uani 1 1 d . . . . .
N5 N 0.77529(10) 0.67055(7) 0.55474(7) 0.0299(2) Uani 1 1 d . . . . .
N6 N 0.67643(11) 0.81747(7) 0.43191(7) 0.0333(2) Uani 1 1 d . . . . .
C43 C 1.06993(13) 0.51673(8) -0.00331(8) 0.0306(3) Uani 1 1 d . . . . .
H43A H 1.103178 0.474323 -0.042006 0.037 Uiso 1 1 calc R U . . .
H43B H 1.072308 0.567508 -0.023690 0.037 Uiso 1 1 calc R U . . .
C41 C 0.43767(13) 0.98402(9) 1.01465(8) 0.0357(3) Uani 1 1 d . . . . .
H41A H 0.452630 0.938656 1.040555 0.043 Uiso 1 1 calc R U . . .
H41B H 0.414652 1.029989 1.054798 0.043 Uiso 1 1 calc R U . . .
C7 C 0.32724(12) 0.68232(8) 0.82669(8) 0.0299(3) Uani 1 1 d . . . . .
H7A H 0.362249 0.630935 0.829685 0.036 Uiso 1 1 calc R U . . .
H7B H 0.289799 0.675477 0.770825 0.036 Uiso 1 1 calc R U . . .
C18 C 0.71566(13) 0.78802(8) 0.50262(7) 0.0308(3) Uani 1 1 d . . . . .
H18A H 0.652830 0.799415 0.540498 0.037 Uiso 1 1 calc R U . . .
H18B H 0.801656 0.820233 0.528824 0.037 Uiso 1 1 calc R U . . .
C17 C 0.72294(13) 0.69559(8) 0.48393(8) 0.0304(3) Uani 1 1 d . . . . .
H17A H 0.635115 0.662793 0.463199 0.036 Uiso 1 1 calc R U . . .
H17B H 0.778979 0.682778 0.442158 0.036 Uiso 1 1 calc R U . . .
C11 C 0.44698(13) 0.59663(8) 0.64087(9) 0.0368(3) Uani 1 1 d . . . . .
H11A H 0.455099 0.563853 0.587244 0.044 Uiso 1 1 calc R U . . .
H11B H 0.356019 0.582736 0.649984 0.044 Uiso 1 1 calc R U . . .
C1 C 0.52512(13) 0.96289(8) 0.74957(8) 0.0317(3) Uani 1 1 d . . . . .
H1A H 0.607929 0.963554 0.782375 0.038 Uiso 1 1 calc R U . . .
H1B H 0.490998 1.013680 0.773871 0.038 Uiso 1 1 calc R U . . .
C9 C 0.40501(13) 0.70223(9) 0.57515(8) 0.0340(3) Uani 1 1 d . . . . .
H9A H 0.436561 0.672288 0.527020 0.041 Uiso 1 1 calc R U . . .
H9B H 0.426484 0.762810 0.578559 0.041 Uiso 1 1 calc R U . . .
C33 C 1.14599(14) 0.64171(8) 0.33151(8) 0.0336(3) Uani 1 1 d . . . . .
H33A H 1.111571 0.635263 0.380734 0.040 Uiso 1 1 calc R U . . .
H33B H 1.183239 0.701484 0.339586 0.040 Uiso 1 1 calc R U . . .
C13 C 0.80885(12) 0.86454(8) 0.74598(8) 0.0296(3) Uani 1 1 d . . . . .
H13A H 0.763925 0.889742 0.707302 0.035 Uiso 1 1 calc R U . . .
H13B H 0.880945 0.841413 0.721624 0.035 Uiso 1 1 calc R U . . .
C31 C 0.96947(13) 0.53504(8) 0.25818(8) 0.0316(3) Uani 1 1 d . . . . .
H31A H 1.028155 0.495621 0.239359 0.038 Uiso 1 1 calc R U . . .
H31B H 0.894174 0.524195 0.216108 0.038 Uiso 1 1 calc R U . . .
C4 C 0.19507(13) 0.84183(9) 0.73515(9) 0.0376(3) Uani 1 1 d . . . . .
H4A H 0.210823 0.784653 0.731441 0.056 Uiso 1 1 calc R U . . .
H4B H 0.114850 0.840379 0.700627 0.056 Uiso 1 1 calc R U . . .
H4C H 0.186758 0.868323 0.790117 0.056 Uiso 1 1 calc R U . . .
C5 C 0.50502(14) 0.76164(9) 0.92668(8) 0.0333(3) Uani 1 1 d . . . . .
H5A H 0.449672 0.783605 0.966268 0.040 Uiso 1 1 calc R U . . .
H5B H 0.583803 0.804454 0.934149 0.040 Uiso 1 1 calc R U . . .
C3 C 0.30811(13) 0.89177(9) 0.70918(8) 0.0332(3) Uani 1 1 d . . . . .
H3A H 0.309222 0.868926 0.651817 0.040 Uiso 1 1 calc R U . . .
H3B H 0.294967 0.950552 0.717121 0.040 Uiso 1 1 calc R U . . .
C25 C 1.03099(14) 0.90798(8) 0.32323(9) 0.0350(3) Uani 1 1 d D . . . .
H25A H 1.002939 0.898738 0.265656 0.042 Uiso 0.949(4) 1 calc R U P A 1
H25B H 1.126944 0.921027 0.332185 0.042 Uiso 0.949(4) 1 calc R U P A 1
H25C H 1.072555 0.950904 0.371796 0.042 Uiso 0.051(4) 1 calc R U P A 2
H25D H 1.097863 0.899005 0.287740 0.042 Uiso 0.051(4) 1 calc R U P A 2
C23 C 1.04197(14) 0.83358(9) 0.42737(8) 0.0356(3) Uani 1 1 d . . . . .
H23A H 1.018155 0.777293 0.436514 0.043 Uiso 1 1 calc R U . . .
H23B H 0.997229 0.871966 0.462847 0.043 Uiso 1 1 calc R U . . .
C15 C 0.77538(14) 0.75763(11) 0.81717(10) 0.0406(3) Uani 1 1 d . . . . .
H15A H 0.707181 0.716180 0.828316 0.049 Uiso 1 1 calc R U . . .
H15B H 0.804671 0.801944 0.866802 0.049 Uiso 1 1 calc R U . . .
C8 C 0.21781(14) 0.68915(9) 0.87771(9) 0.0394(3) Uani 1 1 d . . . . .
H8A H 0.150486 0.639311 0.858440 0.059 Uiso 1 1 calc R U . . .
H8B H 0.180402 0.738995 0.874409 0.059 Uiso 1 1 calc R U . . .
H8C H 0.252387 0.693526 0.932978 0.059 Uiso 1 1 calc R U . . .
C37 C 1.16392(16) 0.79236(9) 0.15205(9) 0.0418(3) Uani 1 1 d . . . . .
H37A H 1.144408 0.849665 0.158462 0.050 Uiso 1 1 calc R U . . .
H37B H 1.197815 0.776685 0.100922 0.050 Uiso 1 1 calc R U . . .
C42 C 1.17610(17) 0.46096(9) 0.09783(9) 0.0418(3) Uani 1 1 d . . . . .
H42A H 1.092756 0.430554 0.104450 0.063 Uiso 1 1 calc R U . . .
H42B H 1.234524 0.476015 0.148207 0.063 Uiso 1 1 calc R U . . .
H42C H 1.214808 0.425413 0.057063 0.063 Uiso 1 1 calc R U . . .
C29 C 0.67919(14) 0.62573(9) 0.23288(9) 0.0383(3) Uani 1 1 d . . . . .
H29A H 0.594278 0.632211 0.250984 0.046 Uiso 1 1 calc R U . . .
H29B H 0.726337 0.599174 0.269467 0.046 Uiso 1 1 calc R U . . .
C35 C 0.96011(18) 0.72648(9) 0.07523(8) 0.0434(4) Uani 1 1 d . . . . .
H35A H 0.880704 0.686175 0.074040 0.052 Uiso 1 1 calc R U . . .
H35B H 1.004837 0.701761 0.030747 0.052 Uiso 1 1 calc R U . . .
C44 C 1.28200(15) 0.58247(10) 0.06465(9) 0.0444(4) Uani 1 1 d . . . . .
H44A H 1.320272 0.547123 0.023495 0.067 Uiso 1 1 calc R U . . .
H44B H 1.339929 0.596089 0.115125 0.067 Uiso 1 1 calc R U . . .
H44C H 1.269955 0.634181 0.049465 0.067 Uiso 1 1 calc R U . . .
C34 C 1.25542(15) 0.59072(10) 0.31970(10) 0.0423(3) Uani 1 1 d . . . . .
H34A H 1.294264 0.599083 0.272949 0.063 Uiso 1 1 calc R U . . .
H34B H 1.220387 0.531300 0.311941 0.063 Uiso 1 1 calc R U . . .
H34C H 1.321715 0.609119 0.366641 0.063 Uiso 1 1 calc R U . . .
C2 C 0.55355(16) 0.96786(10) 0.66647(10) 0.0426(3) Uani 1 1 d . . . . .
H2A H 0.474465 0.974000 0.635090 0.064 Uiso 1 1 calc R U . . .
H2B H 0.583027 0.916609 0.640406 0.064 Uiso 1 1 calc R U . . .
H2C H 0.621333 1.016154 0.670751 0.064 Uiso 1 1 calc R U . . .
C20 C 0.91696(13) 0.69839(10) 0.57242(10) 0.0414(3) Uani 1 1 d . . . . .
H20A H 0.957513 0.674221 0.526505 0.062 Uiso 1 1 calc R U . . .
H20B H 0.950931 0.679914 0.618541 0.062 Uiso 1 1 calc R U . . .
H20C H 0.936594 0.759536 0.583964 0.062 Uiso 1 1 calc R U . . .
C6 C 0.54646(15) 0.68339(10) 0.94550(9) 0.0406(3) Uani 1 1 d . . . . .
H6A H 0.469413 0.643799 0.947730 0.061 Uiso 1 1 calc R U . . .
H6B H 0.602362 0.698854 0.996826 0.061 Uiso 1 1 calc R U . . .
H6C H 0.594211 0.657317 0.904010 0.061 Uiso 1 1 calc R U . . .
C10 C 0.25690(14) 0.67785(10) 0.56408(9) 0.0415(3) Uani 1 1 d . . . . .
H10A H 0.218588 0.699540 0.521212 0.062 Uiso 1 1 calc R U . . .
H10B H 0.224498 0.701629 0.613430 0.062 Uiso 1 1 calc R U . . .
H10C H 0.232957 0.616792 0.550536 0.062 Uiso 1 1 calc R U . . .
C19 C 0.74894(17) 0.57858(9) 0.53859(10) 0.0444(4) Uani 1 1 d . . . . .
H19A H 0.655087 0.558751 0.526932 0.067 Uiso 1 1 calc R U . . .
H19B H 0.784080 0.561317 0.585174 0.067 Uiso 1 1 calc R U . . .
H19C H 0.790152 0.554550 0.492926 0.067 Uiso 1 1 calc R U . . .
C40 C 0.21839(16) 0.91169(11) 0.98036(10) 0.0497(4) Uani 1 1 d . . . . .
H40A H 0.244594 0.866338 1.001934 0.075 Uiso 1 1 calc R U . . .
H40B H 0.145907 0.888825 0.937338 0.075 Uiso 1 1 calc R U . . .
H40C H 0.191330 0.952886 1.022393 0.075 Uiso 1 1 calc R U . . .
C22 C 0.54215(14) 0.77830(13) 0.39667(10) 0.0488(4) Uani 1 1 d . . . . .
H22A H 0.537913 0.717962 0.376412 0.073 Uiso 1 1 calc R U . . .
H22B H 0.514774 0.802538 0.353003 0.073 Uiso 1 1 calc R U . . .
H22C H 0.484545 0.788359 0.437179 0.073 Uiso 1 1 calc R U . . .
C39 C 0.28876(18) 1.02127(10) 0.91910(12) 0.0528(4) Uani 1 1 d . . . . .
H39A H 0.270210 1.064232 0.963059 0.079 Uiso 1 1 calc R U . . .
H39B H 0.210711 1.000076 0.879851 0.079 Uiso 1 1 calc R U . . .
H39C H 0.358810 1.045559 0.894136 0.079 Uiso 1 1 calc R U . . .
C32 C 0.92047(18) 0.51478(12) 0.33191(11) 0.0521(4) Uani 1 1 d . . . . .
H32A H 0.870256 0.457984 0.317841 0.078 Uiso 1 1 calc R U . . .
H32B H 0.865203 0.554746 0.353001 0.078 Uiso 1 1 calc R U . . .
H32C H 0.994520 0.518603 0.372217 0.078 Uiso 1 1 calc R U . . .
C24 C 1.18842(16) 0.86171(10) 0.45281(9) 0.0460(4) Uani 1 1 d . . . . .
H24A H 1.234931 0.824138 0.418894 0.069 Uiso 1 1 calc R U . . .
H24B H 1.210487 0.860092 0.508170 0.069 Uiso 1 1 calc R U . . .
H24C H 1.213494 0.918883 0.447624 0.069 Uiso 1 1 calc R U . . .
C26 C 0.97937(18) 0.98421(9) 0.36677(11) 0.0453(5) Uani 0.949(4) 1 d D . P A 1
H26A H 1.011886 1.032795 0.347368 0.068 Uiso 0.949(4) 1 calc R U P A 1
H26B H 0.884342 0.973222 0.357087 0.068 Uiso 0.949(4) 1 calc R U P A 1
H26C H 1.008728 0.995578 0.423821 0.068 Uiso 0.949(4) 1 calc R U P A 1
C38 C 1.26714(17) 0.79225(10) 0.21859(10) 0.0487(4) Uani 1 1 d . . . . .
H38A H 1.288695 0.736023 0.211822 0.073 Uiso 1 1 calc R U . . .
H38B H 1.234867 0.808749 0.269498 0.073 Uiso 1 1 calc R U . . .
H38C H 1.344904 0.831911 0.217667 0.073 Uiso 1 1 calc R U . . .
C30 C 0.65474(16) 0.56634(10) 0.14974(10) 0.0481(4) Uani 1 1 d . . . . .
H30A H 0.603828 0.590225 0.113274 0.072 Uiso 1 1 calc R U . . .
H30B H 0.606839 0.512151 0.151745 0.072 Uiso 1 1 calc R U . . .
H30C H 0.737912 0.558671 0.131060 0.072 Uiso 1 1 calc R U . . .
C12 C 0.53595(16) 0.57152(10) 0.70204(11) 0.0456(4) Uani 1 1 d . . . . .
H12A H 0.625730 0.582334 0.691566 0.068 Uiso 1 1 calc R U . . .
H12B H 0.510488 0.511844 0.698762 0.068 Uiso 1 1 calc R U . . .
H12C H 0.529013 0.604177 0.755235 0.068 Uiso 1 1 calc R U . . .
C14 C 0.86745(16) 0.93446(10) 0.81956(11) 0.0506(4) Uani 1 1 d . . . . .
H14A H 0.797761 0.954607 0.847650 0.076 Uiso 1 1 calc R U . . .
H14B H 0.917139 0.980617 0.803480 0.076 Uiso 1 1 calc R U . . .
H14C H 0.925003 0.912960 0.854713 0.076 Uiso 1 1 calc R U . . .
C21 C 0.68420(19) 0.90881(10) 0.45702(11) 0.0513(4) Uani 1 1 d . . . . .
H21A H 0.624010 0.922100 0.495418 0.077 Uiso 1 1 calc R U . . .
H21B H 0.660915 0.930142 0.410691 0.077 Uiso 1 1 calc R U . . .
H21C H 0.772838 0.934955 0.481653 0.077 Uiso 1 1 calc R U . . .
C36 C 0.9190(2) 0.80669(11) 0.06015(10) 0.0576(5) Uani 1 1 d . . . . .
H36A H 0.856710 0.792764 0.011434 0.086 Uiso 1 1 calc R U . . .
H36B H 0.995433 0.844772 0.054423 0.086 Uiso 1 1 calc R U . . .
H36C H 0.878549 0.833795 0.104957 0.086 Uiso 1 1 calc R U . . .
C16 C 0.88977(16) 0.71445(14) 0.79518(14) 0.0634(6) Uani 1 1 d . . . . .
H16A H 0.922548 0.692225 0.839120 0.095 Uiso 1 1 calc R U . . .
H16B H 0.958861 0.754882 0.784761 0.095 Uiso 1 1 calc R U . . .
H16C H 0.861346 0.668519 0.747557 0.095 Uiso 1 1 calc R U . . .
Li2 Li 0.6715(2) 0.71280(14) 0.65040(13) 0.0288(4) Uani 1 1 d . . . . .
Li4 Li 1.0930(2) 0.62546(13) 0.16134(13) 0.0308(5) Uani 1 1 d . . . . .
Li3 Li 0.7973(2) 0.79422(14) 0.34320(13) 0.0305(5) Uani 1 1 d . . . . .
Li1 Li 0.3837(2) 0.86650(14) 0.85420(13) 0.0290(4) Uani 1 1 d . . . . .
C28 C 0.6918(2) 0.84198(13) 0.22208(13) 0.0400(6) Uani 0.687(4) 1 d D . P B 1
H28A H 0.668197 0.858997 0.275463 0.060 Uiso 0.687(4) 1 calc R U P B 1
H28B H 0.639702 0.865166 0.185557 0.060 Uiso 0.687(4) 1 calc R U P B 1
H28C H 0.784012 0.862935 0.223139 0.060 Uiso 0.687(4) 1 calc R U P B 1
C27 C 0.6661(3) 0.74707(15) 0.19424(15) 0.0342(5) Uani 0.687(4) 1 d D . P B 1
H27A H 0.575161 0.725904 0.198930 0.041 Uiso 0.687(4) 1 calc R U P B 1
H27B H 0.677141 0.730434 0.137562 0.041 Uiso 0.687(4) 1 calc R U P B 1
C27A C 0.7167(6) 0.7586(3) 0.1776(3) 0.0327(12) Uani 0.313(4) 1 d D . P B 2
H27C H 0.783557 0.809071 0.185554 0.039 Uiso 0.313(4) 1 calc R U P B 2
H27D H 0.715007 0.723540 0.123422 0.039 Uiso 0.313(4) 1 calc R U P B 2
C28A C 0.5852(5) 0.7843(3) 0.1861(3) 0.0440(14) Uani 0.313(4) 1 d D . P B 2
H28D H 0.518376 0.734175 0.175252 0.066 Uiso 0.313(4) 1 calc R U P B 2
H28E H 0.566075 0.817592 0.148325 0.066 Uiso 0.313(4) 1 calc R U P B 2
H28F H 0.586208 0.817613 0.240248 0.066 Uiso 0.313(4) 1 calc R U P B 2
C26A C 0.930(2) 0.941(2) 0.284(2) 0.054(11) Uani 0.051(4) 1 d D . P A 2
H26D H 0.967584 0.993454 0.271873 0.080 Uiso 0.051(4) 1 calc R U P A 2
H26E H 0.889354 0.900634 0.234647 0.080 Uiso 0.051(4) 1 calc R U P A 2
H26F H 0.863959 0.952711 0.318991 0.080 Uiso 0.051(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'
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
N2 Mg1 N1 95.71(4) . . ?
N2 Mg1 N4 116.62(4) . . ?
N2 Mg1 N3 116.84(4) . . ?
N4 Mg1 N1 115.97(4) . . ?
N4 Mg1 N3 95.49(4) . . ?
N3 Mg1 N1 117.84(4) . . ?
N9 Mg2 N10 95.77(4) . . ?
N9 Mg2 N8 115.38(4) . . ?
N7 Mg2 N9 117.45(5) . . ?
N7 Mg2 N10 116.80(4) . . ?
N7 Mg2 N8 95.45(4) . . ?
N10 Mg2 N8 117.63(5) . . ?
C33 N9 Mg2 112.74(7) . . ?
C33 N9 C31 110.94(10) . . ?
C33 N9 Li4 113.24(11) . . ?
C31 N9 Mg2 127.47(9) . . ?
C31 N9 Li4 107.09(10) . . ?
Li4 N9 Mg2 80.79(7) . . ?
C7 N2 Mg1 113.93(8) . . ?
C7 N2 C5 111.94(10) . . ?
C7 N2 Li1 115.10(10) . . ?
C5 N2 Mg1 126.35(8) . . ?
C5 N2 Li1 103.30(10) . . ?
Li1 N2 Mg1 80.98(7) . . ?
C1 N1 Mg1 114.83(8) . . ?
C1 N1 C3 108.64(10) . . ?
C1 N1 Li1 123.57(11) . . ?
C3 N1 Mg1 124.60(8) . . ?
C3 N1 Li1 102.39(10) . . ?
Li1 N1 Mg1 80.84(7) . . ?
C25 N7 Mg2 113.65(8) . . ?
C25 N7 Li3 116.42(11) . . ?
C23 N7 Mg2 126.03(8) . . ?
C23 N7 C25 112.59(11) . . ?
C23 N7 Li3 102.26(10) . . ?
Li3 N7 Mg2 80.56(7) . . ?
C13 N4 Mg1 129.03(8) . . ?
C13 N4 C15 111.02(10) . . ?
C13 N4 Li2 105.84(10) . . ?
C15 N4 Mg1 112.29(8) . . ?
C15 N4 Li2 111.71(11) . . ?
Li2 N4 Mg1 81.64(7) . . ?
C11 N3 Mg1 123.62(9) . . ?
C11 N3 Li2 105.92(10) . . ?
C9 N3 Mg1 117.84(8) . . ?
C9 N3 C11 109.55(11) . . ?
C9 N3 Li2 114.14(10) . . ?
Li2 N3 Mg1 81.45(7) . . ?
C41 N11 Li1 110.47(10) . . ?
C40 N11 C41 108.49(12) . . ?
C40 N11 Li1 110.58(11) . . ?
C39 N11 C41 110.52(12) . . ?
C39 N11 C40 108.83(13) . . ?
C39 N11 Li1 107.95(12) . . ?
C37 N10 Mg2 123.69(9) . . ?
C37 N10 C35 109.49(12) . . ?
C37 N10 Li4 107.83(11) . . ?
C35 N10 Mg2 118.11(10) . . ?
C35 N10 Li4 112.54(10) . . ?
Li4 N10 Mg2 80.60(7) . . ?
C29 N8 Mg2 118.56(9) . . ?
C29 N8 Li3 121.95(11) . . ?
C29 N8 C27A 119.9(2) . . ?
Li3 N8 Mg2 80.51(8) . . ?
C27 N8 Mg2 127.87(15) . . ?
C27 N8 C29 104.03(15) . . ?
C27 N8 Li3 102.15(13) . . ?
C27A N8 Mg2 103.4(2) . . ?
C27A N8 Li3 104.9(2) . . ?
C43 N12 Li4 112.75(10) . . ?
C42 N12 C43 110.83(11) . . ?
C42 N12 C44 108.53(12) . . ?
C42 N12 Li4 113.41(10) . . ?
C44 N12 C43 108.67(11) . . ?
C44 N12 Li4 102.14(10) . . ?
C17 N5 Li2 109.72(10) . . ?
C20 N5 C17 110.24(10) . . ?
C20 N5 Li2 114.65(11) . . ?
C19 N5 C17 108.88(11) . . ?
C19 N5 C20 108.14(12) . . ?
C19 N5 Li2 104.95(10) . . ?
C18 N6 Li3 113.77(10) . . ?
C22 N6 C18 110.55(11) . . ?
C22 N6 Li3 108.35(11) . . ?
C21 N6 C18 107.92(11) . . ?
C21 N6 C22 109.24(13) . . ?
C21 N6 Li3 106.88(11) . . ?
N12 C43 C43 112.46(13) . 2_765 ?
N12 C43 H43A 109.1 . . ?
N12 C43 H43B 109.1 . . ?
C43 C43 H43A 109.1 2_765 . ?
C43 C43 H43B 109.1 2_765 . ?
H43A C43 H43B 107.8 . . ?
N11 C41 C41 112.04(14) . 2_677 ?
N11 C41 H41A 109.2 . . ?
N11 C41 H41B 109.2 . . ?
C41 C41 H41A 109.2 2_677 . ?
C41 C41 H41B 109.2 2_677 . ?
H41A C41 H41B 107.9 . . ?
N2 C7 H7A 108.3 . . ?
N2 C7 H7B 108.3 . . ?
N2 C7 C8 116.04(11) . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
N6 C18 H18A 108.9 . . ?
N6 C18 H18B 108.9 . . ?
N6 C18 C17 113.38(11) . . ?
H18A C18 H18B 107.7 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
N5 C17 C18 111.62(10) . . ?
N5 C17 H17A 109.3 . . ?
N5 C17 H17B 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
N3 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
N3 C11 C12 112.55(12) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
N1 C1 C2 115.54(12) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
N3 C9 H9A 108.1 . . ?
N3 C9 H9B 108.1 . . ?
N3 C9 C10 116.70(11) . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
N9 C33 H33A 108.3 . . ?
N9 C33 H33B 108.3 . . ?
N9 C33 C34 115.86(11) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
N4 C13 H13A 108.0 . . ?
N4 C13 H13B 108.0 . . ?
N4 C13 C14 117.18(12) . . ?
H13A C13 H13B 107.2 . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
N9 C31 H31A 108.1 . . ?
N9 C31 H31B 108.1 . . ?
N9 C31 C32 116.83(12) . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
N2 C5 H5A 108.0 . . ?
N2 C5 H5B 108.0 . . ?
N2 C5 C6 117.31(11) . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
N1 C3 C4 112.77(11) . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N7 C25 H25A 108.2 . . ?
N7 C25 H25B 108.2 . . ?
N7 C25 H25C 108.1 . . ?
N7 C25 H25D 108.1 . . ?
N7 C25 C26 116.19(12) . . ?
H25A C25 H25B 107.4 . . ?
H25C C25 H25D 107.3 . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
C26A C25 N7 116.7(11) . . ?
C26A C25 H25C 108.1 . . ?
C26A C25 H25D 108.1 . . ?
N7 C23 H23A 107.9 . . ?
N7 C23 H23B 107.9 . . ?
N7 C23 C24 117.47(12) . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
N4 C15 H15A 108.4 . . ?
N4 C15 H15B 108.4 . . ?
N4 C15 C16 115.55(13) . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N10 C37 H37A 109.0 . . ?
N10 C37 H37B 109.0 . . ?
N10 C37 C38 112.94(12) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
N12 C42 H42A 109.5 . . ?
N12 C42 H42B 109.5 . . ?
N12 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N8 C29 H29A 108.3 . . ?
N8 C29 H29B 108.3 . . ?
N8 C29 C30 115.83(13) . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N10 C35 H35A 108.1 . . ?
N10 C35 H35B 108.1 . . ?
N10 C35 C36 116.58(13) . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 H35A 108.1 . . ?
C36 C35 H35B 108.1 . . ?
N12 C44 H44A 109.5 . . ?
N12 C44 H44B 109.5 . . ?
N12 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N11 C40 H40A 109.5 . . ?
N11 C40 H40B 109.5 . . ?
N11 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N11 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
N11 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 Li2 N3 100.87(10) . . ?
N4 Li2 N5 134.81(12) . . ?
N3 Li2 N5 123.82(12) . . ?
N9 Li4 N10 101.59(10) . . ?
N9 Li4 N12 131.99(12) . . ?
N10 Li4 N12 125.73(12) . . ?
N7 Li3 N6 131.41(12) . . ?
N8 Li3 N7 101.27(10) . . ?
N8 Li3 N6 126.19(12) . . ?
N2 Li1 N11 130.96(12) . . ?
N1 Li1 N2 101.39(10) . . ?
N1 Li1 N11 126.63(12) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
N8 C27 C28 112.55(19) . . ?
N8 C27 H27A 109.1 . . ?
N8 C27 H27B 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N8 C27A H27C 109.5 . . ?
N8 C27A H27D 109.5 . . ?
H27C C27A H27D 108.1 . . ?
C28A C27A N8 110.6(4) . . ?
C28A C27A H27C 109.5 . . ?
C28A C27A H27D 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N2 2.0913(11) . ?
Mg1 N1 2.1196(11) . ?
Mg1 N4 2.1008(10) . ?
Mg1 N3 2.1044(11) . ?
Mg2 N9 2.1034(11) . ?
Mg2 N7 2.0868(10) . ?
Mg2 N10 2.1062(11) . ?
Mg2 N8 2.1224(12) . ?
N9 C33 1.4584(17) . ?
N9 C31 1.4594(16) . ?
N9 Li4 2.012(2) . ?
N2 C7 1.4599(16) . ?
N2 C5 1.4624(17) . ?
N2 Li1 2.030(2) . ?
N1 C1 1.4582(16) . ?
N1 C3 1.4626(17) . ?
N1 Li1 2.006(2) . ?
N7 C25 1.4633(16) . ?
N7 C23 1.4594(17) . ?
N7 Li3 2.032(2) . ?
N4 C13 1.4595(16) . ?
N4 C15 1.4595(18) . ?
N4 Li2 2.017(2) . ?
N3 C11 1.4577(17) . ?
N3 C9 1.4574(17) . ?
N3 Li2 2.021(2) . ?
N11 C41 1.4763(18) . ?
N11 C40 1.4723(19) . ?
N11 C39 1.468(2) . ?
N11 Li1 2.121(2) . ?
N10 C37 1.4524(19) . ?
N10 C35 1.4630(19) . ?
N10 Li4 2.018(2) . ?
N8 C29 1.4563(17) . ?
N8 Li3 1.996(2) . ?
N8 C27 1.454(3) . ?
N8 C27A 1.560(5) . ?
N12 C43 1.4773(17) . ?
N12 C42 1.4712(18) . ?
N12 C44 1.4744(18) . ?
N12 Li4 2.096(2) . ?
N5 C17 1.4752(18) . ?
N5 C20 1.4747(17) . ?
N5 C19 1.4741(17) . ?
N5 Li2 2.131(2) . ?
N6 C18 1.4747(17) . ?
N6 C22 1.475(2) . ?
N6 C21 1.4733(19) . ?
N6 Li3 2.109(2) . ?
C43 C43 1.523(3) 2_765 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C41 C41 1.527(3) 2_677 ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5288(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.5157(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.520(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5336(19) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5293(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.529(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.527(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.5223(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.5261(19) . ?
C25 C26A 1.45(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.533(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.527(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.533(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.533(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.521(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.517(7) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 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
Mg1 N2 C7 C8 -144.39(10) . . . . ?
Mg1 N2 C5 C6 -97.54(13) . . . . ?
Mg1 N1 C1 C2 82.53(13) . . . . ?
Mg1 N1 C3 C4 62.76(14) . . . . ?
Mg1 N4 C13 C14 91.77(14) . . . . ?
Mg1 N4 C15 C16 141.88(13) . . . . ?
Mg1 N3 C11 C12 -44.25(14) . . . . ?
Mg1 N3 C9 C10 -90.60(13) . . . . ?
Mg2 N9 C33 C34 -145.34(10) . . . . ?
Mg2 N9 C31 C32 -89.96(15) . . . . ?
Mg2 N7 C25 C26 143.30(12) . . . . ?
Mg2 N7 C25 C26A 76.8(19) . . . . ?
Mg2 N7 C23 C24 94.72(13) . . . . ?
Mg2 N10 C37 C38 44.35(16) . . . . ?
Mg2 N10 C35 C36 89.41(16) . . . . ?
Mg2 N8 C29 C30 -81.92(15) . . . . ?
Mg2 N8 C27 C28 -61.1(3) . . . . ?
Mg2 N8 C27A C28A -157.2(4) . . . . ?
N6 C18 C17 N5 174.14(10) . . . . ?
C7 N2 C5 C6 49.54(15) . . . . ?
C11 N3 C9 C10 57.84(15) . . . . ?
C1 N1 C3 C4 -156.78(11) . . . . ?
C9 N3 C11 C12 169.52(11) . . . . ?
C33 N9 C31 C32 54.60(16) . . . . ?
C13 N4 C15 C16 -65.68(18) . . . . ?
C31 N9 C33 C34 64.60(15) . . . . ?
C5 N2 C7 C8 64.23(15) . . . . ?
C3 N1 C1 C2 -62.21(14) . . . . ?
C25 N7 C23 C24 -52.40(16) . . . . ?
C23 N7 C25 C26 -65.33(16) . . . . ?
C23 N7 C25 C26A -131.8(19) . . . . ?
C15 N4 C13 C14 -54.80(16) . . . . ?
C37 N10 C35 C36 -59.48(18) . . . . ?
C42 N12 C43 C43 70.55(17) . . . 2_765 ?
C29 N8 C27 C28 153.9(2) . . . . ?
C29 N8 C27A C28A 68.1(4) . . . . ?
C35 N10 C37 C38 -168.86(12) . . . . ?
C44 N12 C43 C43 -170.29(14) . . . 2_765 ?
C20 N5 C17 C18 -75.97(13) . . . . ?
C19 N5 C17 C18 165.56(11) . . . . ?
C40 N11 C41 C41 171.79(15) . . . 2_677 ?
C22 N6 C18 C17 65.46(14) . . . . ?
C39 N11 C41 C41 -68.97(19) . . . 2_677 ?
C21 N6 C18 C17 -175.13(12) . . . . ?
Li2 N4 C13 C14 -176.19(12) . . . . ?
Li2 N4 C15 C16 52.21(17) . . . . ?
Li2 N3 C11 C12 45.98(14) . . . . ?
Li2 N3 C9 C10 176.40(12) . . . . ?
Li2 N5 C17 C18 51.22(13) . . . . ?
Li4 N9 C33 C34 -55.85(15) . . . . ?
Li4 N9 C31 C32 178.64(13) . . . . ?
Li4 N10 C37 C38 -46.12(15) . . . . ?
Li4 N10 C35 C36 -179.38(15) . . . . ?
Li4 N12 C43 C43 -57.81(17) . . . 2_765 ?
Li3 N7 C25 C26 52.29(17) . . . . ?
Li3 N7 C25 C26A -14.2(19) . . . . ?
Li3 N7 C23 C24 -178.11(12) . . . . ?
Li3 N8 C29 C30 -178.71(13) . . . . ?
Li3 N8 C27 C28 26.2(3) . . . . ?
Li3 N8 C27A C28A -73.6(4) . . . . ?
Li3 N6 C18 C17 -56.72(14) . . . . ?
Li1 N2 C7 C8 -53.33(15) . . . . ?
Li1 N2 C5 C6 173.95(12) . . . . ?
Li1 N1 C1 C2 178.08(12) . . . . ?
Li1 N1 C3 C4 -24.59(14) . . . . ?
Li1 N11 C41 C41 50.43(19) . . . 2_677 ?
C27 N8 C29 C30 66.99(18) . . . . ?
C27A N8 C29 C30 46.2(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9108(3) 58040 53266 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.0892(3) 57762 53265 nmt -0.5027 0.5016 0.0020 1.4911 0.5048 0.0062 -0.4973
-0.5022 -1.0020
