#------------------------------------------------------------------------------
#$Date: 2020-04-04 08:03:05 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243335.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_2243335
loop_
_publ_author_name
'Ventura, Dominic L.'
'Brennessel, William W.'
'Durfee, William S.'
_publ_section_title
;
 Crystal structures of {1,1,1-tris[(salicylaldimino)methyl]ethane}gallium
 as both a pyridine solvate and an acetonitrile 0.75-solvate and
 {1,1,1-tris[(salicylaldimino)methyl]ethane}indium dichloromethane solvate
;
_journal_coeditor_code           EX2030
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              615
_journal_page_last               620
_journal_paper_doi               10.1107/S2056989020004375
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ga (C26 H24 N3 O3)], C5 H5 N'
_chemical_formula_moiety         'C26 H24 Ga N3 O3, C5 H5 N'
_chemical_formula_sum            'C31 H29 Ga N4 O3'
_chemical_formula_weight         575.30
_chemical_name_common            bufbd02
_chemical_name_systematic
;({[(2,2-Bis{[(2-oxidobenzylidene)amino-κ²N,O]methyl}propyl)imino]methyl}phenololato-κ²N,O)gallium(III)
pyridine monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.326(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.359(2)
_cell_length_b                   20.413(3)
_cell_length_c                   9.7470(15)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.52
_cell_volume                     2630.0(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015a)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR97 (Altomare et al.,  1999)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60216
_diffrn_reflns_theta_full        36.316
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_min         1.835
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'light yellow-red'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         12727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0500
_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)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                7432
_reflns_number_total             12727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2030sup1.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2629.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243335
_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   0.780
_shelx_estimated_absorpt_t_max   0.899
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ga Ga1 0.77587(2) 0.11922(2) 0.10318(2) 0.01430(5) Uani d 1 . .
O O1 0.65211(9) 0.16149(6) 0.02567(13) 0.0164(3) Uani d 1 . .
O O2 0.76170(10) 0.05883(6) -0.04912(14) 0.0176(3) Uani d 1 . .
O O3 0.86274(9) 0.17434(6) 0.01029(14) 0.0165(2) Uani d 1 . .
N N1 0.78187(11) 0.17932(7) 0.27268(16) 0.0156(3) Uani d 1 . .
N N2 0.70942(11) 0.05079(7) 0.21825(16) 0.0164(3) Uani d 1 . .
N N3 0.90865(12) 0.07722(7) 0.20645(16) 0.0168(3) Uani d 1 . .
C C1 0.84162(14) 0.15801(9) 0.40364(19) 0.0179(3) Uani d 1 . .
H H1A 0.817473 0.180960 0.482120 0.021 Uiso calc 1 . .
H H1B 0.913552 0.169687 0.403699 0.021 Uiso calc 1 . .
C C2 0.72347(14) 0.06027(10) 0.36926(19) 0.0186(4) Uani d 1 . .
H H2A 0.709864 0.018585 0.415092 0.022 Uiso calc 1 . .
H H2B 0.674714 0.093384 0.393262 0.022 Uiso calc 1 . .
C C3 0.90770(14) 0.04766(9) 0.3439(2) 0.0193(4) Uani d 1 . .
H H3A 0.976258 0.050283 0.398017 0.023 Uiso calc 1 . .
H H3B 0.888897 0.000841 0.332989 0.023 Uiso calc 1 . .
C C4 0.83209(14) 0.08310(9) 0.42247(19) 0.0172(3) Uani d 1 . .
C C5 0.85760(15) 0.06699(10) 0.5761(2) 0.0220(4) Uani d 1 . .
H H5A 0.925490 0.083305 0.611104 0.033 Uiso calc 1 . .
H H5B 0.855577 0.019421 0.588921 0.033 Uiso calc 1 . .
H H5C 0.808143 0.087887 0.627054 0.033 Uiso calc 1 . .
C C6 0.98866(14) 0.07028(9) 0.1487(2) 0.0198(4) Uani d 1 . .
H H6 1.040997 0.043083 0.193998 0.024 Uiso calc 1 . .
C C7 1.00473(14) 0.10078(9) 0.0203(2) 0.0180(4) Uani d 1 . .
C C8 1.08968(14) 0.08049(9) -0.0384(2) 0.0209(4) Uani d 1 . .
H H8 1.130945 0.046128 0.004245 0.025 Uiso calc 1 . .
C C9 1.11419(15) 0.10946(10) -0.1567(2) 0.0237(4) Uani d 1 . .
H H9 1.170891 0.094779 -0.196828 0.028 Uiso calc 1 . .
C C10 1.05410(15) 0.16086(10) -0.2165(2) 0.0219(4) Uani d 1 . .
H H10 1.070829 0.181452 -0.297569 0.026 Uiso calc 1 . .
C C11 0.97104(14) 0.18234(9) -0.1603(2) 0.0192(4) Uani d 1 . .
H H11 0.932365 0.217933 -0.202536 0.023 Uiso calc 1 . .
C C12 0.94230(13) 0.15249(9) -0.04132(19) 0.0158(3) Uani d 1 . .
C C13 0.65794(13) 0.00093(9) 0.1673(2) 0.0169(3) Uani d 1 . .
H H13 0.628966 -0.026250 0.230209 0.020 Uiso calc 1 . .
C C14 0.64051(13) -0.01719(9) 0.02280(19) 0.0166(3) Uani d 1 . .
C C15 0.57195(14) -0.06808(9) -0.0174(2) 0.0191(4) Uani d 1 . .
H H15 0.540261 -0.089511 0.051352 0.023 Uiso calc 1 . .
C C16 0.54908(15) -0.08796(10) -0.1531(2) 0.0219(4) Uani d 1 . .
H H16 0.502691 -0.122701 -0.178095 0.026 Uiso calc 1 . .
C C17 0.59570(16) -0.05586(10) -0.2530(2) 0.0228(4) Uani d 1 . .
H H17 0.579623 -0.068209 -0.347598 0.027 Uiso calc 1 . .
C C18 0.66476(16) -0.00649(10) -0.2167(2) 0.0225(4) Uani d 1 . .
H H18 0.695669 0.014241 -0.287057 0.027 Uiso calc 1 . .
C C19 0.69088(14) 0.01416(9) -0.0783(2) 0.0162(3) Uani d 1 . .
C C20 0.73714(13) 0.23531(9) 0.27275(19) 0.0165(3) Uani d 1 . .
H H20 0.752561 0.261800 0.353170 0.020 Uiso calc 1 . .
C C21 0.66561(13) 0.26093(9) 0.16062(19) 0.0156(3) Uani d 1 . .
C C22 0.62965(15) 0.32520(9) 0.1758(2) 0.0189(4) Uani d 1 . .
H H22 0.659486 0.351438 0.251318 0.023 Uiso calc 1 . .
C C23 0.55173(15) 0.35035(10) 0.0823(2) 0.0215(4) Uani d 1 . .
H H23 0.529102 0.394032 0.091608 0.026 Uiso calc 1 . .
C C24 0.50667(15) 0.31089(10) -0.0259(2) 0.0215(4) Uani d 1 . .
H H24 0.451558 0.327541 -0.088746 0.026 Uiso calc 1 . .
C C25 0.54059(14) 0.24816(10) -0.0433(2) 0.0195(4) Uani d 1 . .
H H25 0.508355 0.222334 -0.117986 0.023 Uiso calc 1 . .
C C26 0.62226(13) 0.22143(9) 0.04754(19) 0.0154(3) Uani d 1 . .
N N4 0.27776(15) 0.38182(10) 0.0834(2) 0.0345(5) Uani d 1 . .
C C27 0.31372(18) 0.33322(12) 0.1663(3) 0.0339(5) Uani d 1 . .
H H27 0.356886 0.343928 0.249457 0.041 Uiso calc 1 . .
C C28 0.29220(19) 0.26779(12) 0.1390(3) 0.0364(5) Uani d 1 . .
H H28 0.320603 0.234671 0.201213 0.044 Uiso calc 1 . .
C C31 0.21756(19) 0.36497(12) -0.0326(3) 0.0350(5) Uani d 1 . .
H H31 0.191992 0.398827 -0.094817 0.042 Uiso calc 1 . .
C C30 0.1903(2) 0.30137(13) -0.0673(3) 0.0411(6) Uani d 1 . .
H H30 0.145712 0.291911 -0.149997 0.049 Uiso calc 1 . .
C C29 0.2291(2) 0.25190(13) 0.0203(3) 0.0439(7) Uani d 1 . .
H H29 0.212361 0.207478 -0.001198 0.053 Uiso calc 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
_geom_angle_publ_flag
O2 Ga1 O1 . . 90.08(6) y
O2 Ga1 O3 . . 90.59(6) y
O1 Ga1 O3 . . 95.47(6) y
O2 Ga1 N1 . . 175.18(6) y
O1 Ga1 N1 . . 88.81(6) y
O3 Ga1 N1 . . 94.19(6) y
O2 Ga1 N2 . . 89.06(6) y
O1 Ga1 N2 . . 95.97(6) y
O3 Ga1 N2 . . 168.56(6) y
N1 Ga1 N2 . . 86.39(6) y
O2 Ga1 N3 . . 95.21(6) y
O1 Ga1 N3 . . 174.34(6) y
O3 Ga1 N3 . . 86.51(6) y
N1 Ga1 N3 . . 85.75(6) y
N2 Ga1 N3 . . 82.13(6) y
C26 O1 Ga1 . . 128.24(12) ?
C19 O2 Ga1 . . 126.91(12) ?
C12 O3 Ga1 . . 123.63(11) ?
C20 N1 C1 . . 117.07(16) ?
C20 N1 Ga1 . . 124.52(13) ?
C1 N1 Ga1 . . 118.41(12) ?
C13 N2 C2 . . 118.31(16) ?
C13 N2 Ga1 . . 124.86(13) ?
C2 N2 Ga1 . . 116.83(12) ?
C6 N3 C3 . . 118.08(16) ?
C6 N3 Ga1 . . 122.36(13) ?
C3 N3 Ga1 . . 119.18(12) ?
N1 C1 C4 . . 110.59(15) ?
N1 C1 H1A . . 109.5 ?
C4 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
C4 C1 H1B . . 109.5 ?
H1A C1 H1B . . 108.1 ?
N2 C2 C4 . . 110.76(15) ?
N2 C2 H2A . . 109.5 ?
C4 C2 H2A . . 109.5 ?
N2 C2 H2B . . 109.5 ?
C4 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.1 ?
N3 C3 C4 . . 110.75(15) ?
N3 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
N3 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C3 . . 108.61(15) ?
C5 C4 C2 . . 109.35(16) ?
C3 C4 C2 . . 110.20(15) ?
C5 C4 C1 . . 108.63(15) ?
C3 C4 C1 . . 109.59(15) ?
C2 C4 C1 . . 110.41(15) ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N3 C6 C7 . . 124.76(17) ?
N3 C6 H6 . . 117.6 ?
C7 C6 H6 . . 117.6 ?
C8 C7 C12 . . 120.33(18) ?
C8 C7 C6 . . 117.20(17) ?
C12 C7 C6 . . 122.34(17) ?
C9 C8 C7 . . 121.23(19) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C10 . . 118.71(18) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C11 C10 C9 . . 121.38(19) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 121.29(18) ?
C10 C11 H11 . . 119.4 ?
C12 C11 H11 . . 119.4 ?
O3 C12 C11 . . 119.86(17) ?
O3 C12 C7 . . 123.07(17) ?
C11 C12 C7 . . 117.03(17) ?
N2 C13 C14 . . 125.55(17) ?
N2 C13 H13 . . 117.2 ?
C14 C13 H13 . . 117.2 ?
C15 C14 C19 . . 119.62(17) ?
C15 C14 C13 . . 118.01(17) ?
C19 C14 C13 . . 122.37(16) ?
C16 C15 C14 . . 122.20(18) ?
C16 C15 H15 . . 118.9 ?
C14 C15 H15 . . 118.9 ?
C15 C16 C17 . . 118.28(18) ?
C15 C16 H16 . . 120.9 ?
C17 C16 H16 . . 120.9 ?
C18 C17 C16 . . 120.99(19) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C17 C18 C19 . . 121.96(19) ?
C17 C18 H18 . . 119.0 ?
C19 C18 H18 . . 119.0 ?
O2 C19 C18 . . 119.07(17) ?
O2 C19 C14 . . 124.00(17) ?
C18 C19 C14 . . 116.89(17) ?
N1 C20 C21 . . 125.27(17) ?
N1 C20 H20 . . 117.4 ?
C21 C20 H20 . . 117.4 ?
C22 C21 C26 . . 120.15(17) ?
C22 C21 C20 . . 117.11(17) ?
C26 C21 C20 . . 122.24(16) ?
C23 C22 C21 . . 120.80(18) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C22 C23 C24 . . 119.15(18) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
C25 C24 C23 . . 121.16(18) ?
C25 C24 H24 . . 119.4 ?
C23 C24 H24 . . 119.4 ?
C24 C25 C26 . . 121.36(18) ?
C24 C25 H25 . . 119.3 ?
C26 C25 H25 . . 119.3 ?
O1 C26 C25 . . 118.91(17) ?
O1 C26 C21 . . 123.76(16) ?
C25 C26 C21 . . 117.31(17) ?
C27 N4 C31 . . 116.4(2) ?
N4 C27 C28 . . 124.0(2) ?
N4 C27 H27 . . 118.0 ?
C28 C27 H27 . . 118.0 ?
C29 C28 C27 . . 118.5(3) ?
C29 C28 H28 . . 120.8 ?
C27 C28 H28 . . 120.8 ?
N4 C31 C30 . . 123.8(3) ?
N4 C31 H31 . . 118.1 ?
C30 C31 H31 . . 118.1 ?
C29 C30 C31 . . 118.5(2) ?
C29 C30 H30 . . 120.7 ?
C31 C30 H30 . . 120.7 ?
C28 C29 C30 . . 118.8(2) ?
C28 C29 H29 . . 120.6 ?
C30 C29 H29 . . 120.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ga1 O2 . 1.9177(13) y
Ga1 O1 . 1.9201(13) y
Ga1 O3 . 1.9331(13) y
Ga1 N1 . 2.0500(16) y
Ga1 N2 . 2.0700(16) y
Ga1 N3 . 2.0923(16) y
O1 C26 . 1.314(2) ?
O2 C19 . 1.315(2) ?
O3 C12 . 1.318(2) ?
N1 C20 . 1.290(2) ?
N1 C1 . 1.470(2) ?
N2 C13 . 1.287(2) ?
N2 C2 . 1.469(2) ?
N3 C6 . 1.286(2) ?
N3 C3 . 1.471(2) ?
C1 C4 . 1.547(3) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C4 . 1.541(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.534(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.523(3) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 C7 . 1.442(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.406(3) ?
C7 C12 . 1.423(3) ?
C8 C9 . 1.376(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.396(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.378(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.412(3) ?
C11 H11 . 0.9500 ?
C13 C14 . 1.442(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.403(3) ?
C14 C19 . 1.423(3) ?
C15 C16 . 1.375(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.393(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.378(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.408(3) ?
C18 H18 . 0.9500 ?
C20 C21 . 1.442(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.412(3) ?
C21 C26 . 1.420(3) ?
C22 C23 . 1.379(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.377(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.411(3) ?
C25 H25 . 0.9500 ?
N4 C27 . 1.325(3) ?
N4 C31 . 1.334(3) ?
C27 C28 . 1.384(3) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.368(4) ?
C28 H28 . 0.9500 ?
C31 C30 . 1.377(3) ?
C31 H31 . 0.9500 ?
C30 C29 . 1.374(4) ?
C30 H30 . 0.9500 ?
C29 H29 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15 O1 3_655 0.95 2.96 3.540(2) 120.6 yes
C16 H16 O1 3_655 0.95 2.83 3.462(2) 125.0 yes
C20 H20 O1 4_566 0.95 2.78 3.552(2) 138.9 yes
C22 H22 O1 4_566 0.95 2.70 3.391(2) 129.8 yes
C20 H20 O3 4_566 0.95 2.36 3.233(2) 153.0 yes
C8 H8 O2 3_755 0.95 2.58 3.502(2) 163.8 yes
C22 H22 O2 4_566 0.95 2.87 3.812(2) 171.9 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C20 N1 C1 C4 . . . . 143.42(16) ?
Ga1 N1 C1 C4 . . . . -37.03(19) ?
C13 N2 C2 C4 . . . . 139.46(17) ?
Ga1 N2 C2 C4 . . . . -40.07(19) ?
C6 N3 C3 C4 . . . . 155.81(17) ?
Ga1 N3 C3 C4 . . . . -31.1(2) ?
N3 C3 C4 C5 . . . . -161.58(15) ?
N3 C3 C4 C2 . . . . 78.64(19) ?
N3 C3 C4 C1 . . . . -43.0(2) ?
N2 C2 C4 C5 . . . . -157.84(15) ?
N2 C2 C4 C3 . . . . -38.5(2) ?
N2 C2 C4 C1 . . . . 82.69(19) ?
N1 C1 C4 C5 . . . . -157.85(15) ?
N1 C1 C4 C3 . . . . 83.63(18) ?
N1 C1 C4 C2 . . . . -37.9(2) ?
C3 N3 C6 C7 . . . . -174.51(18) ?
Ga1 N3 C6 C7 . . . . 12.6(3) ?
N3 C6 C7 C8 . . . . -170.91(19) ?
N3 C6 C7 C12 . . . . 13.3(3) ?
C12 C7 C8 C9 . . . . -0.5(3) ?
C6 C7 C8 C9 . . . . -176.32(19) ?
C7 C8 C9 C10 . . . . 1.4(3) ?
C8 C9 C10 C11 . . . . -0.6(3) ?
C9 C10 C11 C12 . . . . -1.1(3) ?
Ga1 O3 C12 C11 . . . . 148.16(14) ?
Ga1 O3 C12 C7 . . . . -34.2(2) ?
C10 C11 C12 O3 . . . . 179.70(17) ?
C10 C11 C12 C7 . . . . 2.0(3) ?
C8 C7 C12 O3 . . . . -178.84(17) ?
C6 C7 C12 O3 . . . . -3.2(3) ?
C8 C7 C12 C11 . . . . -1.2(3) ?
C6 C7 C12 C11 . . . . 174.44(17) ?
C2 N2 C13 C14 . . . . -177.24(17) ?
Ga1 N2 C13 C14 . . . . 2.2(3) ?
N2 C13 C14 C15 . . . . -171.93(17) ?
N2 C13 C14 C19 . . . . 8.7(3) ?
C19 C14 C15 C16 . . . . -1.8(3) ?
C13 C14 C15 C16 . . . . 178.80(18) ?
C14 C15 C16 C17 . . . . -0.3(3) ?
C15 C16 C17 C18 . . . . 1.5(3) ?
C16 C17 C18 C19 . . . . -0.5(3) ?
Ga1 O2 C19 C18 . . . . 153.46(14) ?
Ga1 O2 C19 C14 . . . . -29.1(2) ?
C17 C18 C19 O2 . . . . 175.99(18) ?
C17 C18 C19 C14 . . . . -1.6(3) ?
C15 C14 C19 O2 . . . . -174.77(17) ?
C13 C14 C19 O2 . . . . 4.6(3) ?
C15 C14 C19 C18 . . . . 2.7(3) ?
C13 C14 C19 C18 . . . . -177.91(17) ?
C1 N1 C20 C21 . . . . -171.93(17) ?
Ga1 N1 C20 C21 . . . . 8.6(3) ?
N1 C20 C21 C22 . . . . -175.78(17) ?
N1 C20 C21 C26 . . . . 12.3(3) ?
C26 C21 C22 C23 . . . . 0.5(3) ?
C20 C21 C22 C23 . . . . -171.58(17) ?
C21 C22 C23 C24 . . . . 1.7(3) ?
C22 C23 C24 C25 . . . . -2.0(3) ?
C23 C24 C25 C26 . . . . -0.1(3) ?
Ga1 O1 C26 C25 . . . . 165.16(13) ?
Ga1 O1 C26 C21 . . . . -16.8(2) ?
C24 C25 C26 O1 . . . . -179.51(17) ?
C24 C25 C26 C21 . . . . 2.3(3) ?
C22 C21 C26 O1 . . . . 179.38(16) ?
C20 C21 C26 O1 . . . . -8.9(3) ?
C22 C21 C26 C25 . . . . -2.5(3) ?
C20 C21 C26 C25 . . . . 169.20(17) ?
C31 N4 C27 C28 . . . . -0.1(4) ?
N4 C27 C28 C29 . . . . -0.8(4) ?
C27 N4 C31 C30 . . . . 1.4(4) ?
N4 C31 C30 C29 . . . . -1.7(4) ?
C27 C28 C29 C30 . . . . 0.5(4) ?
C31 C30 C29 C28 . . . . 0.7(4) ?

_cod_database_fobs_code 2243335
