#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:17:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/19/2241952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241952
loop_
_publ_author_name
'Wang, Sida'
'Harmgarth, Nicole'
'Liebing, Phil'
'Edelmann, Frank T.'
_publ_section_title
;
 Crystal and molecular structures of two silver(I) amidinates, including
 an unexpected co-crystal with a lithium amidinate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1786
_journal_page_last               1790
_journal_paper_doi               10.1107/S2056989016017680
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Ag2 (C18 H27 N2)2] [Li2 (C18 H27 N2)2 (C4 H8 O)2], C7 H8'
_chemical_formula_moiety         'C36 H54 Ag2 N4, C44 H70 Li2 N4 O2, C7 H8'
_chemical_formula_sum            'C87 H132 Ag2 Li2 N8 O2'
_chemical_formula_weight         1551.62
_chemical_name_systematic
;Bis(μ-N¹,N²-dicyclohexyl-3-cyclopropylpropynamidinato-κ²N¹:N²)disilver(I)
bis(μ-N¹,N²-dicyclohexyl-3-cyclopropylpropynamidinato-κ³N¹,N²:N¹)bis(tetrahydrofuran-
κO)lithium(I) toluene monosolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                99.871(2)
_cell_angle_beta                 102.825(2)
_cell_angle_gamma                106.538(2)
_cell_formula_units_Z            1
_cell_length_a                   10.5880(3)
_cell_length_b                   14.5620(4)
_cell_length_c                   14.9830(5)
_cell_measurement_reflns_used    27393
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.206
_cell_measurement_theta_min      2.094
_cell_volume                     2090.17(12)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-AREA and X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2013 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22444
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.130
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       rod
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.606
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9099
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+0.4823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                8214
_reflns_number_total             9099
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5332sup1.cif
_cod_data_source_block           compound_2
_cod_original_cell_volume        2090.17(11)
_cod_database_code               2241952
_cod_database_fobs_code          2241952
_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_min   0.804
_shelx_estimated_absorpt_t_max   0.873
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.72575(17) 0.93982(12) 0.41483(12) 0.0218(3) Uani d 1 . .
C C2 0.57831(19) 0.90959(12) 0.37327(13) 0.0246(3) Uani d 1 . .
C C3 0.45722(19) 0.89050(13) 0.34225(14) 0.0288(4) Uani d 1 . .
C C4 0.3132(2) 0.87385(16) 0.30639(16) 0.0372(4) Uani d 1 . .
H H1 0.250264 0.804282 0.293635 0.045 Uiso calc 1 . .
C C5 0.2590(3) 0.9540(2) 0.33985(19) 0.0530(6) Uani d 1 . .
H H3 0.166275 0.933659 0.349156 0.064 Uiso calc 1 . .
H H2 0.325410 1.015476 0.385331 0.064 Uiso calc 1 . .
C C6 0.2683(3) 0.9347(2) 0.24215(18) 0.0517(6) Uani d 1 . .
H H4 0.340640 0.984016 0.226610 0.062 Uiso calc 1 . .
H H5 0.181473 0.902183 0.190427 0.062 Uiso calc 1 . .
C C7 0.68836(18) 0.77293(12) 0.43251(13) 0.0250(3) Uani d 1 . .
H H6 0.591076 0.771776 0.420229 0.030 Uiso calc 1 . .
C C8 0.6996(2) 0.70587(14) 0.34709(15) 0.0364(5) Uani d 1 . .
H H8 0.796825 0.710104 0.356146 0.044 Uiso calc 1 . .
H H7 0.670205 0.728808 0.289972 0.044 Uiso calc 1 . .
C C9 0.6106(3) 0.59800(16) 0.3322(2) 0.0523(7) Uani d 1 . .
H H9 0.512424 0.592466 0.315540 0.063 Uiso calc 1 . .
H H10 0.625175 0.555915 0.278802 0.063 Uiso calc 1 . .
C C10 0.6448(3) 0.56124(16) 0.4195(2) 0.0543(7) Uani d 1 . .
H H12 0.739052 0.558114 0.431136 0.065 Uiso calc 1 . .
H H11 0.580377 0.493464 0.409075 0.065 Uiso calc 1 . .
C C11 0.6355(2) 0.62794(16) 0.50555(18) 0.0436(5) Uani d 1 . .
H H13 0.665684 0.604587 0.562243 0.052 Uiso calc 1 . .
H H14 0.538532 0.624002 0.497493 0.052 Uiso calc 1 . .
C C12 0.7243(2) 0.73533(15) 0.52052(16) 0.0361(4) Uani d 1 . .
H H16 0.710784 0.777303 0.574501 0.043 Uiso calc 1 . .
H H15 0.822439 0.740615 0.536326 0.043 Uiso calc 1 . .
C C13 0.73199(18) 1.09818(12) 0.38343(12) 0.0228(3) Uani d 1 . .
H H17 0.651330 1.058023 0.327716 0.027 Uiso calc 1 . .
C C14 0.6799(2) 1.14824(14) 0.45820(14) 0.0304(4) Uani d 1 . .
H H18 0.758111 1.186566 0.514822 0.037 Uiso calc 1 . .
H H19 0.614428 1.097199 0.477180 0.037 Uiso calc 1 . .
C C15 0.6084(2) 1.21748(16) 0.42102(17) 0.0398(5) Uani d 1 . .
H H21 0.525174 1.178218 0.368054 0.048 Uiso calc 1 . .
H H20 0.579014 1.251029 0.471881 0.048 Uiso calc 1 . .
C C16 0.7029(2) 1.29438(15) 0.38732(16) 0.0400(5) Uani d 1 . .
H H22 0.780227 1.339007 0.441950 0.048 Uiso calc 1 . .
H H23 0.651693 1.334757 0.359347 0.048 Uiso calc 1 . .
C C17 0.7593(2) 1.24632(14) 0.31411(15) 0.0350(4) Uani d 1 . .
H H25 0.826715 1.298382 0.297605 0.042 Uiso calc 1 . .
H H24 0.683240 1.209012 0.255944 0.042 Uiso calc 1 . .
C C18 0.8288(2) 1.17612(13) 0.35133(14) 0.0293(4) Uani d 1 . .
H H27 0.859313 1.143032 0.300877 0.035 Uiso calc 1 . .
H H26 0.911196 1.214723 0.405123 0.035 Uiso calc 1 . .
C C19 0.94671(19) 0.64290(12) 0.06927(13) 0.0254(4) Uani d 1 . .
C C20 0.92323(19) 0.72135(13) 0.13212(13) 0.0261(4) Uani d 1 . .
C C21 0.90549(19) 0.78792(13) 0.17990(13) 0.0255(4) Uani d 1 . .
C C22 0.88536(19) 0.87128(13) 0.23412(13) 0.0259(4) Uani d 1 . .
H H28 0.887959 0.871143 0.301222 0.031 Uiso calc 1 . .
C C23 0.7900(2) 0.91816(15) 0.18509(15) 0.0342(4) Uani d 1 . .
H H30 0.744110 0.889465 0.116586 0.041 Uiso calc 1 . .
H H29 0.734145 0.944081 0.220953 0.041 Uiso calc 1 . .
C C24 0.9408(2) 0.97115(14) 0.21517(16) 0.0355(4) Uani d 1 . .
H H31 0.978425 1.029887 0.269721 0.043 Uiso calc 1 . .
H H32 0.988391 0.975263 0.165338 0.043 Uiso calc 1 . .
C C25 1.03702(19) 0.59030(12) 0.20584(12) 0.0248(3) Uani d 1 . .
H H33 1.054854 0.660915 0.237426 0.030 Uiso calc 1 . .
C C26 0.9230(2) 0.52439(15) 0.23685(15) 0.0338(4) Uani d 1 . .
H H34 0.840624 0.544594 0.221742 0.041 Uiso calc 1 . .
H H35 0.897781 0.454947 0.200854 0.041 Uiso calc 1 . .
C C27 0.9664(2) 0.53054(16) 0.34234(15) 0.0401(5) Uani d 1 . .
H H36 0.983959 0.598669 0.378675 0.048 Uiso calc 1 . .
H H37 0.890966 0.485109 0.358858 0.048 Uiso calc 1 . .
C C28 1.0950(3) 0.50317(16) 0.36923(15) 0.0405(5) Uani d 1 . .
H H39 1.075296 0.433155 0.337186 0.049 Uiso calc 1 . .
H H38 1.123447 0.510441 0.438347 0.049 Uiso calc 1 . .
C C29 1.2107(2) 0.56912(18) 0.34099(15) 0.0417(5) Uani d 1 . .
H H41 1.291641 0.547196 0.355210 0.050 Uiso calc 1 . .
H H40 1.237522 0.637984 0.378925 0.050 Uiso calc 1 . .
C C30 1.1689(2) 0.56665(15) 0.23579(14) 0.0324(4) Uani d 1 . .
H H42 1.244177 0.615136 0.221918 0.039 Uiso calc 1 . .
H H43 1.156115 0.500118 0.198041 0.039 Uiso calc 1 . .
C C31 0.8585(2) 0.70279(15) -0.06282(14) 0.0359(4) Uani d 1 . .
H H44 0.882137 0.765597 -0.013568 0.043 Uiso calc 1 . .
C C32 0.7040(3) 0.6540(2) -0.0967(2) 0.0536(6) Uani d 1 . .
H H45 0.669609 0.640626 -0.042284 0.064 Uiso calc 1 . .
H H46 0.680299 0.589873 -0.142688 0.064 Uiso calc 1 . .
C C33 0.6331(4) 0.7193(3) -0.1434(3) 0.0720(9) Uani d 1 . .
H H48 0.532751 0.683588 -0.167797 0.086 Uiso calc 1 . .
H H47 0.648538 0.780594 -0.095703 0.086 Uiso calc 1 . .
C C34 0.6882(4) 0.7455(3) -0.2231(2) 0.0704(9) Uani d 1 . .
H H50 0.661290 0.684754 -0.274381 0.084 Uiso calc 1 . .
H H49 0.646067 0.791608 -0.248707 0.084 Uiso calc 1 . .
C C35 0.8414(3) 0.7924(2) -0.1931(2) 0.0610(7) Uani d 1 . .
H H51 0.867929 0.857776 -0.148375 0.073 Uiso calc 1 . .
H H52 0.873055 0.803077 -0.249146 0.073 Uiso calc 1 . .
C C36 0.9122(3) 0.72721(18) -0.14558(17) 0.0465(5) Uani d 1 . .
H H54 0.895094 0.665048 -0.192628 0.056 Uiso calc 1 . .
H H53 1.012784 0.762288 -0.122444 0.056 Uiso calc 1 . .
C C37 0.6472(3) 0.4020(2) -0.0033(3) 0.0705(8) Uani d 1 . .
H H55 0.680375 0.468615 -0.014340 0.085 Uiso calc 1 . .
H H56 0.613828 0.407387 0.053486 0.085 Uiso calc 1 . .
C C38 0.5371(4) 0.3329(4) -0.0867(3) 0.0974(13) Uani d 1 . .
H H58 0.445435 0.330165 -0.079680 0.117 Uiso calc 1 . .
H H57 0.546322 0.354115 -0.145022 0.117 Uiso calc 1 . .
C C39 0.5549(4) 0.2359(3) -0.0907(3) 0.1037(14) Uani d 1 . .
H H60 0.505404 0.199991 -0.051531 0.124 Uiso calc 1 . .
H H59 0.522228 0.194648 -0.156541 0.124 Uiso calc 1 . .
C C40 0.7025(4) 0.2623(2) -0.0526(3) 0.0784(10) Uani d 1 . .
H H62 0.723819 0.214845 -0.016809 0.094 Uiso calc 1 . .
H H61 0.746114 0.260588 -0.104635 0.094 Uiso calc 1 . .
C C41 0.5148(4) 0.9502(2) -0.08088(19) 0.0607(8) Uani d 1 . .
H H65 0.523425 0.914834 -0.137403 0.073 Uiso calc 1 A 1
C C42A 0.6311(4) 1.0072(2) -0.00946(18) 0.0573(7) Uani d 0.5 B 1
C C42B 0.6311(4) 1.0072(2) -0.00946(18) 0.0573(7) Uani d 0.5 B 2
H H64 0.719917 1.012313 -0.016020 0.069 Uiso calc 0.5 B 2
C C43 0.6154(4) 1.0569(2) 0.07242(19) 0.0604(7) Uani d 1 . .
H H63 0.694287 1.096225 0.123303 0.072 Uiso calc 1 B 1
C C44 0.7893(6) 1.0222(4) -0.0176(4) 0.0552(13) Uani d 0.5 B 1
H H67 0.851023 1.031026 0.044882 0.066 Uiso calc 0.5 B 1
H H68 0.821343 1.080825 -0.041261 0.066 Uiso calc 0.5 B 1
H H66 0.788893 0.963722 -0.061378 0.066 Uiso calc 0.5 B 1
N N1 0.77781(15) 0.87526(10) 0.44791(10) 0.0232(3) Uani d 1 . .
N N2 0.80123(15) 1.03151(10) 0.41855(10) 0.0228(3) Uani d 1 . .
N N3 0.99709(17) 0.57779(11) 0.10369(10) 0.0262(3) Uani d 1 . .
N N4 0.9242(2) 0.63837(12) -0.02199(11) 0.0335(4) Uani d 1 . .
Ag AG 0.98689(2) 0.91010(2) 0.51539(2) 0.02283(5) Uani d 1 . .
Li LI 0.9428(4) 0.4339(2) 0.0324(3) 0.0376(8) Uani d 1 . .
O O 0.75344(18) 0.35921(12) 0.00793(13) 0.0502(4) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 N2 . . 123.71(15)
N1 C1 C2 . . 118.48(15)
N2 C1 C2 . . 117.81(15)
C3 C2 C1 . . 175.75(19)
C2 C3 C4 . . 176.6(2)
C3 C4 C5 . . 118.31(19)
C3 C4 C6 . . 118.78(19)
C5 C4 C6 . . 58.69(17)
C3 C4 H1 . . 116.3
C5 C4 H1 . . 116.3
C6 C4 H1 . . 116.3
C6 C5 C4 . . 60.81(16)
C6 C5 H3 . . 117.7
C4 C5 H3 . . 117.7
C6 C5 H2 . . 117.7
C4 C5 H2 . . 117.7
H3 C5 H2 . . 114.8
C5 C6 C4 . . 60.50(16)
C5 C6 H4 . . 117.7
C4 C6 H4 . . 117.7
C5 C6 H5 . . 117.7
C4 C6 H5 . . 117.7
H4 C6 H5 . . 114.8
N1 C7 C8 . . 110.92(14)
N1 C7 C12 . . 110.30(15)
C8 C7 C12 . . 110.42(16)
N1 C7 H6 . . 108.4
C8 C7 H6 . . 108.4
C12 C7 H6 . . 108.4
C7 C8 C9 . . 111.51(17)
C7 C8 H8 . . 109.3
C9 C8 H8 . . 109.3
C7 C8 H7 . . 109.3
C9 C8 H7 . . 109.3
H8 C8 H7 . . 108.0
C10 C9 C8 . . 111.6(2)
C10 C9 H9 . . 109.3
C8 C9 H9 . . 109.3
C10 C9 H10 . . 109.3
C8 C9 H10 . . 109.3
H9 C9 H10 . . 108.0
C9 C10 C11 . . 111.62(18)
C9 C10 H12 . . 109.3
C11 C10 H12 . . 109.3
C9 C10 H11 . . 109.3
C11 C10 H11 . . 109.3
H12 C10 H11 . . 108.0
C10 C11 C12 . . 111.61(18)
C10 C11 H13 . . 109.3
C12 C11 H13 . . 109.3
C10 C11 H14 . . 109.3
C12 C11 H14 . . 109.3
H13 C11 H14 . . 108.0
C7 C12 C11 . . 111.45(18)
C7 C12 H16 . . 109.3
C11 C12 H16 . . 109.3
C7 C12 H15 . . 109.3
C11 C12 H15 . . 109.3
H16 C12 H15 . . 108.0
N2 C13 C18 . . 110.41(14)
N2 C13 C14 . . 111.62(14)
C18 C13 C14 . . 109.78(15)
N2 C13 H17 . . 108.3
C18 C13 H17 . . 108.3
C14 C13 H17 . . 108.3
C13 C14 C15 . . 111.17(16)
C13 C14 H18 . . 109.4
C15 C14 H18 . . 109.4
C13 C14 H19 . . 109.4
C15 C14 H19 . . 109.4
H18 C14 H19 . . 108.0
C16 C15 C14 . . 111.29(18)
C16 C15 H21 . . 109.4
C14 C15 H21 . . 109.4
C16 C15 H20 . . 109.4
C14 C15 H20 . . 109.4
H21 C15 H20 . . 108.0
C15 C16 C17 . . 111.32(17)
C15 C16 H22 . . 109.4
C17 C16 H22 . . 109.4
C15 C16 H23 . . 109.4
C17 C16 H23 . . 109.4
H22 C16 H23 . . 108.0
C16 C17 C18 . . 111.25(17)
C16 C17 H25 . . 109.4
C18 C17 H25 . . 109.4
C16 C17 H24 . . 109.4
C18 C17 H24 . . 109.4
H25 C17 H24 . . 108.0
C13 C18 C17 . . 111.56(16)
C13 C18 H27 . . 109.3
C17 C18 H27 . . 109.3
C13 C18 H26 . . 109.3
C17 C18 H26 . . 109.3
H27 C18 H26 . . 108.0
N4 C19 N3 . . 118.85(16)
N4 C19 C20 . . 120.31(16)
N3 C19 C20 . . 120.77(16)
N4 C19 LI . 2_765 55.46(13)
N3 C19 LI . 2_765 66.70(13)
C20 C19 LI . 2_765 158.53(15)
C21 C20 C19 . . 176.60(19)
C20 C21 C22 . . 177.03(19)
C21 C22 C23 . . 118.85(16)
C21 C22 C24 . . 118.48(16)
C23 C22 C24 . . 59.15(13)
C21 C22 H28 . . 116.1
C23 C22 H28 . . 116.1
C24 C22 H28 . . 116.1
C24 C23 C22 . . 60.54(13)
C24 C23 H30 . . 117.7
C22 C23 H30 . . 117.7
C24 C23 H29 . . 117.7
C22 C23 H29 . . 117.7
H30 C23 H29 . . 114.8
C23 C24 C22 . . 60.31(13)
C23 C24 H31 . . 117.7
C22 C24 H31 . . 117.7
C23 C24 H32 . . 117.7
C22 C24 H32 . . 117.7
H31 C24 H32 . . 114.9
N3 C25 C30 . . 109.55(15)
N3 C25 C26 . . 111.24(15)
C30 C25 C26 . . 110.27(15)
N3 C25 H33 . . 108.6
C30 C25 H33 . . 108.6
C26 C25 H33 . . 108.6
C27 C26 C25 . . 112.17(17)
C27 C26 H34 . . 109.2
C25 C26 H34 . . 109.2
C27 C26 H35 . . 109.2
C25 C26 H35 . . 109.2
H34 C26 H35 . . 107.9
C28 C27 C26 . . 110.99(17)
C28 C27 H36 . . 109.4
C26 C27 H36 . . 109.4
C28 C27 H37 . . 109.4
C26 C27 H37 . . 109.4
H36 C27 H37 . . 108.0
C27 C28 C29 . . 110.48(17)
C27 C28 H39 . . 109.6
C29 C28 H39 . . 109.6
C27 C28 H38 . . 109.6
C29 C28 H38 . . 109.6
H39 C28 H38 . . 108.1
C28 C29 C30 . . 111.95(18)
C28 C29 H41 . . 109.2
C30 C29 H41 . . 109.2
C28 C29 H40 . . 109.2
C30 C29 H40 . . 109.2
H41 C29 H40 . . 107.9
C25 C30 C29 . . 112.68(16)
C25 C30 H42 . . 109.1
C29 C30 H42 . . 109.1
C25 C30 H43 . . 109.1
C29 C30 H43 . . 109.1
H42 C30 H43 . . 107.8
N4 C31 C32 . . 110.88(18)
N4 C31 C36 . . 109.39(18)
C32 C31 C36 . . 109.73(19)
N4 C31 H44 . . 108.9
C32 C31 H44 . . 108.9
C36 C31 H44 . . 108.9
C31 C32 C33 . . 111.7(2)
C31 C32 H45 . . 109.3
C33 C32 H45 . . 109.3
C31 C32 H46 . . 109.3
C33 C32 H46 . . 109.3
H45 C32 H46 . . 107.9
C34 C33 C32 . . 110.7(2)
C34 C33 H48 . . 109.5
C32 C33 H48 . . 109.5
C34 C33 H47 . . 109.5
C32 C33 H47 . . 109.5
H48 C33 H47 . . 108.1
C35 C34 C33 . . 112.6(3)
C35 C34 H50 . . 109.1
C33 C34 H50 . . 109.1
C35 C34 H49 . . 109.1
C33 C34 H49 . . 109.1
H50 C34 H49 . . 107.8
C34 C35 C36 . . 111.3(2)
C34 C35 H51 . . 109.4
C36 C35 H51 . . 109.4
C34 C35 H52 . . 109.4
C36 C35 H52 . . 109.4
H51 C35 H52 . . 108.0
C31 C36 C35 . . 111.1(2)
C31 C36 H54 . . 109.4
C35 C36 H54 . . 109.4
C31 C36 H53 . . 109.4
C35 C36 H53 . . 109.4
H54 C36 H53 . . 108.0
O C37 C38 . . 104.5(3)
O C37 H55 . . 110.8
C38 C37 H55 . . 110.8
O C37 H56 . . 110.8
C38 C37 H56 . . 110.8
H55 C37 H56 . . 108.9
C39 C38 C37 . . 105.6(3)
C39 C38 H58 . . 110.6
C37 C38 H58 . . 110.6
C39 C38 H57 . . 110.6
C37 C38 H57 . . 110.6
H58 C38 H57 . . 108.8
C40 C39 C38 . . 102.6(3)
C40 C39 H60 . . 111.3
C38 C39 H60 . . 111.3
C40 C39 H59 . . 111.3
C38 C39 H59 . . 111.3
H60 C39 H59 . . 109.2
O C40 C39 . . 108.0(3)
O C40 H62 . . 110.1
C39 C40 H62 . . 110.1
O C40 H61 . . 110.1
C39 C40 H61 . . 110.1
H62 C40 H61 . . 108.4
C42B C41 C43 . 2_675 121.4(3)
C42A C41 C43 . 2_675 121.4(3)
C42A C41 H65 . . 119.3
C43 C41 H65 2_675 . 119.3
C41 C42A C43 . . 118.0(3)
C41 C42A C44 . . 123.4(3)
C43 C42A C44 . . 118.5(3)
C41 C42B C43 . . 118.0(3)
C41 C42B H64 . . 121.0
C43 C42B H64 . . 121.0
C42B C43 C41 . 2_675 120.6(3)
C42A C43 C41 . 2_675 120.6(3)
C42A C43 H63 . . 119.7
C41 C43 H63 2_675 . 119.7
C42A C44 H67 . . 109.5
C42A C44 H68 . . 109.5
H67 C44 H68 . . 109.5
C42A C44 H66 . . 109.5
H67 C44 H66 . . 109.5
H68 C44 H66 . . 109.5
C1 N1 C7 . . 119.72(14)
C1 N1 AG . . 122.90(11)
C7 N1 AG . . 117.28(11)
C1 N2 C13 . . 119.09(14)
C1 N2 AG . 2_776 122.58(11)
C13 N2 AG . 2_776 118.05(11)
C19 N3 C25 . . 118.58(14)
C19 N3 LI . . 123.43(16)
C25 N3 LI . . 111.73(15)
C19 N3 LI . 2_765 80.46(14)
C25 N3 LI . 2_765 148.51(16)
LI N3 LI . 2_765 69.00(17)
C19 N4 C31 . . 119.98(16)
C19 N4 LI . 2_765 91.58(16)
C31 N4 LI . 2_765 144.63(18)
N1 AG N2 . 2_776 170.66(5)
N1 AG AG . 2_776 85.27(4)
N2 AG AG 2_776 2_776 85.45(4)
O LI N4 . 2_765 118.78(19)
O LI N3 . . 114.34(19)
N4 LI N3 2_765 . 124.4(2)
O LI N3 . 2_765 110.21(18)
N4 LI N3 2_765 2_765 64.58(12)
N3 LI N3 . 2_765 111.00(17)
O LI C19 . 2_765 112.66(17)
N4 LI C19 2_765 2_765 32.96(8)
N3 LI C19 . 2_765 129.55(18)
N3 LI C19 2_765 2_765 32.85(7)
O LI LI . 2_765 131.6(3)
N4 LI LI 2_765 2_765 94.2(2)
N3 LI LI . 2_765 59.91(14)
N3 LI LI 2_765 2_765 51.08(14)
C19 LI LI 2_765 2_765 75.64(17)
C40 O C37 . . 109.2(2)
C40 O LI . . 118.0(2)
C37 O LI . . 123.21(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.329(2)
C1 N2 . 1.331(2)
C1 C2 . 1.450(2)
C2 C3 . 1.194(3)
C3 C4 . 1.433(3)
C4 C5 . 1.501(3)
C4 C6 . 1.505(3)
C4 H1 . 1.0000
C5 C6 . 1.473(4)
C5 H3 . 0.9900
C5 H2 . 0.9900
C6 H4 . 0.9900
C6 H5 . 0.9900
C7 N1 . 1.467(2)
C7 C8 . 1.520(3)
C7 C12 . 1.526(3)
C7 H6 . 1.0000
C8 C9 . 1.533(3)
C8 H8 . 0.9900
C8 H7 . 0.9900
C9 C10 . 1.506(4)
C9 H9 . 0.9900
C9 H10 . 0.9900
C10 C11 . 1.516(4)
C10 H12 . 0.9900
C10 H11 . 0.9900
C11 C12 . 1.526(3)
C11 H13 . 0.9900
C11 H14 . 0.9900
C12 H16 . 0.9900
C12 H15 . 0.9900
C13 N2 . 1.472(2)
C13 C18 . 1.521(3)
C13 C14 . 1.521(2)
C13 H17 . 1.0000
C14 C15 . 1.530(3)
C14 H18 . 0.9900
C14 H19 . 0.9900
C15 C16 . 1.513(3)
C15 H21 . 0.9900
C15 H20 . 0.9900
C16 C17 . 1.522(3)
C16 H22 . 0.9900
C16 H23 . 0.9900
C17 C18 . 1.529(2)
C17 H25 . 0.9900
C17 H24 . 0.9900
C18 H27 . 0.9900
C18 H26 . 0.9900
C19 N4 . 1.321(2)
C19 N3 . 1.335(2)
C19 C20 . 1.466(2)
C19 LI 2_765 2.428(4)
C20 C21 . 1.189(3)
C21 C22 . 1.437(2)
C22 C23 . 1.503(3)
C22 C24 . 1.507(3)
C22 H28 . 1.0000
C23 C24 . 1.486(3)
C23 H30 . 0.9900
C23 H29 . 0.9900
C24 H31 . 0.9900
C24 H32 . 0.9900
C25 N3 . 1.459(2)
C25 C30 . 1.523(3)
C25 C26 . 1.528(3)
C25 H33 . 1.0000
C26 C27 . 1.524(3)
C26 H34 . 0.9900
C26 H35 . 0.9900
C27 C28 . 1.515(3)
C27 H36 . 0.9900
C27 H37 . 0.9900
C28 C29 . 1.517(3)
C28 H39 . 0.9900
C28 H38 . 0.9900
C29 C30 . 1.531(3)
C29 H41 . 0.9900
C29 H40 . 0.9900
C30 H42 . 0.9900
C30 H43 . 0.9900
C31 N4 . 1.455(2)
C31 C32 . 1.512(4)
C31 C36 . 1.529(3)
C31 H44 . 1.0000
C32 C33 . 1.536(3)
C32 H45 . 0.9900
C32 H46 . 0.9900
C33 C34 . 1.501(4)
C33 H48 . 0.9900
C33 H47 . 0.9900
C34 C35 . 1.497(5)
C34 H50 . 0.9900
C34 H49 . 0.9900
C35 C36 . 1.540(4)
C35 H51 . 0.9900
C35 H52 . 0.9900
C36 H54 . 0.9900
C36 H53 . 0.9900
C37 O . 1.426(4)
C37 C38 . 1.479(5)
C37 H55 . 0.9900
C37 H56 . 0.9900
C38 C39 . 1.470(6)
C38 H58 . 0.9900
C38 H57 . 0.9900
C39 C40 . 1.450(5)
C39 H60 . 0.9900
C39 H59 . 0.9900
C40 O . 1.419(3)
C40 H62 . 0.9900
C40 H61 . 0.9900
C41 C42B . 1.371(4)
C41 C42A . 1.371(4)
C41 C43 2_675 1.388(5)
C41 H65 . 0.9500
C42A C43 . 1.383(4)
C42A C44 . 1.661(6)
C42B C43 . 1.383(4)
C42B H64 . 0.9500
C43 C41 2_675 1.388(5)
C43 H63 . 0.9500
C44 H67 . 0.9800
C44 H68 . 0.9800
C44 H66 . 0.9800
N1 AG . 2.0908(15)
N2 AG 2_776 2.0916(14)
N3 LI . 2.033(4)
N3 LI 2_765 2.261(4)
N4 LI 2_765 2.001(4)
AG N2 2_776 2.0917(15)
AG AG 2_776 2.6838(3)
LI O . 1.906(4)
LI N4 2_765 2.001(4)
LI N3 2_765 2.261(4)
LI C19 2_765 2.428(4)
LI LI 2_765 2.440(7)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C3 C4 C5 C6 . . 108.2(2)
C3 C4 C6 C5 . . -107.4(2)
N1 C7 C8 C9 . . 177.97(19)
C12 C7 C8 C9 . . 55.4(2)
C7 C8 C9 C10 . . -55.3(3)
C8 C9 C10 C11 . . 54.4(3)
C9 C10 C11 C12 . . -54.5(3)
N1 C7 C12 C11 . . -178.41(16)
C8 C7 C12 C11 . . -55.5(2)
C10 C11 C12 C7 . . 55.2(3)
N2 C13 C14 C15 . . 179.88(16)
C18 C13 C14 C15 . . 57.1(2)
C13 C14 C15 C16 . . -56.7(2)
C14 C15 C16 C17 . . 54.8(2)
C15 C16 C17 C18 . . -54.2(2)
N2 C13 C18 C17 . . 179.80(15)
C14 C13 C18 C17 . . -56.7(2)
C16 C17 C18 C13 . . 55.6(2)
C21 C22 C23 C24 . . -107.76(19)
C21 C22 C24 C23 . . 108.4(2)
N3 C25 C26 C27 . . 175.81(16)
C30 C25 C26 C27 . . 54.1(2)
C25 C26 C27 C28 . . -57.2(2)
C26 C27 C28 C29 . . 56.8(2)
C27 C28 C29 C30 . . -55.1(2)
N3 C25 C30 C29 . . -174.89(16)
C26 C25 C30 C29 . . -52.1(2)
C28 C29 C30 C25 . . 53.6(2)
N4 C31 C32 C33 . . -177.9(2)
C36 C31 C32 C33 . . -56.9(3)
C31 C32 C33 C34 . . 56.0(4)
C32 C33 C34 C35 . . -54.5(4)
C33 C34 C35 C36 . . 54.4(4)
N4 C31 C36 C35 . . 178.0(2)
C32 C31 C36 C35 . . 56.1(3)
C34 C35 C36 C31 . . -55.0(3)
O C37 C38 C39 . . 26.4(4)
C37 C38 C39 C40 . . -32.0(4)
C38 C39 C40 O . . 26.0(4)
C43 C41 C42A C43 2_675 . 0.8(4)
C43 C41 C42A C44 2_675 . -177.2(3)
C43 C41 C42B C43 2_675 . 0.8(4)
C41 C42B C43 C41 . 2_675 -0.8(4)
C41 C42A C43 C41 . 2_675 -0.8(4)
C44 C42A C43 C41 . 2_675 177.3(3)
N2 C1 N1 C7 . . -174.14(16)
C2 C1 N1 C7 . . 6.6(2)
N2 C1 N1 AG . . 2.2(2)
C2 C1 N1 AG . . -177.07(12)
C8 C7 N1 C1 . . 96.9(2)
C12 C7 N1 C1 . . -140.43(17)
C8 C7 N1 AG . . -79.60(17)
C12 C7 N1 AG . . 43.06(18)
N1 C1 N2 C13 . . -177.37(16)
C2 C1 N2 C13 . . 1.9(2)
N1 C1 N2 AG . 2_776 -3.6(2)
C2 C1 N2 AG . 2_776 175.62(12)
C18 C13 N2 C1 . . -153.85(16)
C14 C13 N2 C1 . . 83.74(19)
C18 C13 N2 AG . 2_776 32.10(18)
C14 C13 N2 AG . 2_776 -90.30(16)
N4 C19 N3 C25 . . 172.85(17)
C20 C19 N3 C25 . . -4.1(3)
LI C19 N3 C25 2_765 . 153.26(19)
N4 C19 N3 LI . . -37.3(3)
C20 C19 N3 LI . . 145.79(19)
LI C19 N3 LI 2_765 . -56.9(2)
N4 C19 N3 LI . 2_765 19.59(19)
C20 C19 N3 LI . 2_765 -157.33(19)
C30 C25 N3 C19 . . -140.43(17)
C26 C25 N3 C19 . . 97.41(19)
C30 C25 N3 LI . . 66.4(2)
C26 C25 N3 LI . . -55.8(2)
C30 C25 N3 LI . 2_765 -18.6(3)
C26 C25 N3 LI . 2_765 -140.7(2)
N3 C19 N4 C31 . . 174.79(18)
C20 C19 N4 C31 . . -8.3(3)
LI C19 N4 C31 2_765 . -163.3(2)
N3 C19 N4 LI . 2_765 -21.9(2)
C20 C19 N4 LI . 2_765 154.99(18)
C32 C31 N4 C19 . . -90.0(2)
C36 C31 N4 C19 . . 148.8(2)
C32 C31 N4 LI . 2_765 119.8(3)
C36 C31 N4 LI . 2_765 -1.3(4)
C39 C40 O C37 . . -10.2(4)
C39 C40 O LI . . -157.6(3)
C38 C37 O C40 . . -10.2(4)
C38 C37 O LI . . 135.2(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139088227
