#------------------------------------------------------------------------------
#$Date: 2020-04-04 08:03:05 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/33/2243336.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_2243336
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)], 0.75C2 H3 N'
_chemical_formula_moiety         'C26 H24 Ga N3 O3, 0.75(C2 H3 N)'
_chemical_formula_sum            'C27.5 H26.25 Ga N3.75 O3'
_chemical_formula_weight         526.99
_chemical_name_common            bufbd01
_chemical_name_systematic
;({[(2,2-Bis{[(2-oxidobenzylidene)amino-κ²N,O]methyl}propyl)imino]methyl}phenololato-κ²N,O)gallium(III)
acetonitrile 0.75-solvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                93.9150(10)
_cell_angle_beta                 103.1200(10)
_cell_angle_gamma                97.6000(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9053(6)
_cell_length_b                   14.1157(8)
_cell_length_c                   16.2324(9)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.25
_cell_volume                     2399.6(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0564
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52020
_diffrn_reflns_theta_full        34.972
_diffrn_reflns_theta_max         34.972
_diffrn_reflns_theta_min         1.852
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         20841
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0484
_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)+(0.0459P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                12632
_reflns_number_total             20841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ex2030sup1.cif
_cod_data_source_block           1b
_cod_original_formula_sum        'C27.50 H26.25 Ga N3.75 O3'
_cod_database_code               2243336
_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   0.764
_shelx_estimated_absorpt_t_max   0.798
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
Ga Ga1 0.33445(2) 0.03781(2) 0.24211(2) 0.01860(5) Uani d 1 . .
O O1 0.44828(12) 0.13910(10) 0.31777(8) 0.0220(3) Uani d 1 . .
O O2 0.46507(12) -0.04363(10) 0.25420(8) 0.0218(3) Uani d 1 . .
O O3 0.37262(13) 0.08983(10) 0.14315(8) 0.0241(3) Uani d 1 . .
N N1 0.18433(15) 0.11232(12) 0.24496(10) 0.0212(3) Uani d 1 . .
N N2 0.27584(14) -0.02693(12) 0.34216(10) 0.0209(3) Uani d 1 . .
N N3 0.19786(15) -0.06598(12) 0.16370(10) 0.0217(3) Uani d 1 . .
C C1 0.05468(18) 0.05719(15) 0.21985(13) 0.0255(4) Uani d 1 . .
H H1A 0.026618 0.046121 0.157090 0.031 Uiso calc 1 . .
H H1B -0.005405 0.093924 0.240757 0.031 Uiso calc 1 . .
C C2 0.14316(17) -0.02575(15) 0.34819(12) 0.0246(4) Uani d 1 . .
H H2A 0.135976 0.036435 0.377438 0.030 Uiso calc 1 . .
H H2B 0.117628 -0.077622 0.381760 0.030 Uiso calc 1 . .
C C3 0.09945(18) -0.11402(15) 0.20160(12) 0.0245(4) Uani d 1 . .
H H3A 0.134205 -0.163818 0.236144 0.029 Uiso calc 1 . .
H H3B 0.026198 -0.145981 0.155998 0.029 Uiso calc 1 . .
C C4 0.05462(18) -0.04032(15) 0.25812(12) 0.0238(4) Uani d 1 . .
C C5 -0.08040(19) -0.08028(17) 0.26360(15) 0.0329(5) Uani d 1 . .
H H5A -0.082878 -0.146596 0.278286 0.049 Uiso calc 1 . .
H H5B -0.139827 -0.079009 0.208585 0.049 Uiso calc 1 . .
H H5C -0.104986 -0.040845 0.307452 0.049 Uiso calc 1 . .
C C6 0.19550(19) 0.20191(15) 0.27144(12) 0.0237(4) Uani d 1 . .
H H6 0.119766 0.230078 0.263599 0.028 Uiso calc 1 . .
C C7 0.31410(19) 0.26305(14) 0.31215(12) 0.0232(4) Uani d 1 . .
C C8 0.3057(2) 0.35909(16) 0.33702(15) 0.0331(5) Uani d 1 . .
H H8 0.226524 0.381942 0.320075 0.040 Uiso calc 1 . .
C C9 0.4093(2) 0.42044(17) 0.38521(16) 0.0387(5) Uani d 1 . .
H H9 0.402551 0.485296 0.400841 0.046 Uiso calc 1 . .
C C10 0.5245(2) 0.38591(16) 0.41078(14) 0.0336(5) Uani d 1 . .
H H10 0.596392 0.427516 0.444869 0.040 Uiso calc 1 . .
C C11 0.5359(2) 0.29228(15) 0.38738(12) 0.0266(4) Uani d 1 . .
H H11 0.615473 0.270528 0.405827 0.032 Uiso calc 1 . .
C C12 0.43154(18) 0.22808(14) 0.33655(11) 0.0219(4) Uani d 1 . .
C C13 0.34944(18) -0.06416(14) 0.40040(11) 0.0218(4) Uani d 1 . .
H H13 0.320358 -0.077190 0.449969 0.026 Uiso calc 1 . .
C C14 0.47214(18) -0.08761(14) 0.39642(12) 0.0219(4) Uani d 1 . .
C C15 0.53730(19) -0.13112(16) 0.46534(13) 0.0277(4) Uani d 1 . .
H H15 0.506073 -0.132892 0.515377 0.033 Uiso calc 1 . .
C C16 0.6443(2) -0.17097(18) 0.46246(14) 0.0339(5) Uani d 1 . .
H H16 0.687720 -0.199144 0.509935 0.041 Uiso calc 1 . .
C C17 0.6879(2) -0.16919(17) 0.38805(14) 0.0329(5) Uani d 1 . .
H H17 0.760288 -0.198519 0.384291 0.039 Uiso calc 1 . .
C C18 0.62782(18) -0.12554(15) 0.31982(13) 0.0260(4) Uani d 1 . .
H H18 0.660432 -0.124775 0.270303 0.031 Uiso calc 1 . .
C C19 0.51916(17) -0.08206(13) 0.32185(12) 0.0204(4) Uani d 1 . .
C C20 0.18695(18) -0.08578(14) 0.08384(12) 0.0228(4) Uani d 1 . .
H H20 0.122273 -0.136873 0.055435 0.027 Uiso calc 1 . .
C C21 0.26351(18) -0.03783(14) 0.03338(11) 0.0220(4) Uani d 1 . .
C C22 0.2445(2) -0.07568(15) -0.05216(12) 0.0272(4) Uani d 1 . .
H H22 0.187717 -0.133888 -0.072312 0.033 Uiso calc 1 . .
C C23 0.3057(2) -0.03073(16) -0.10647(13) 0.0296(4) Uani d 1 . .
H H23 0.293134 -0.057784 -0.163514 0.036 Uiso calc 1 . .
C C24 0.3869(2) 0.05560(16) -0.07693(13) 0.0290(4) Uani d 1 . .
H H24 0.429615 0.087588 -0.114433 0.035 Uiso calc 1 . .
C C25 0.4062(2) 0.09529(15) 0.00563(12) 0.0271(4) Uani d 1 . .
H H25 0.459923 0.155256 0.023510 0.033 Uiso calc 1 . .
C C26 0.34797(18) 0.04897(14) 0.06428(11) 0.0208(4) Uani d 1 . .
Ga Ga2 0.88779(2) 0.37876(2) 0.20703(2) 0.02138(5) Uani d 1 . .
O O4 0.96341(13) 0.33951(10) 0.31629(8) 0.0252(3) Uani d 1 . .
O O5 1.03345(14) 0.47499(10) 0.21460(9) 0.0274(3) Uani d 1 . .
O O6 0.95907(14) 0.28754(10) 0.14551(8) 0.0253(3) Uani d 1 . .
N N4 0.72159(16) 0.29010(12) 0.20611(10) 0.0234(3) Uani d 1 . .
N N5 0.79794(16) 0.48650(12) 0.25177(10) 0.0257(3) Uani d 1 . .
N N6 0.79023(16) 0.41376(12) 0.08876(10) 0.0258(4) Uani d 1 . .
C C27 0.60495(19) 0.30705(15) 0.14703(14) 0.0301(5) Uani d 1 . .
H H27A 0.529706 0.275237 0.164450 0.036 Uiso calc 1 . .
H H27B 0.602541 0.278657 0.089103 0.036 Uiso calc 1 . .
C C28 0.6574(2) 0.46920(16) 0.23465(14) 0.0304(4) Uani d 1 . .
H H28A 0.625324 0.531380 0.238360 0.037 Uiso calc 1 . .
H H28B 0.630943 0.430783 0.278180 0.037 Uiso calc 1 . .
C C29 0.6718(2) 0.45548(16) 0.08224(13) 0.0314(5) Uani d 1 . .
H H29A 0.617476 0.439976 0.023830 0.038 Uiso calc 1 . .
H H29B 0.692541 0.526262 0.093844 0.038 Uiso calc 1 . .
C C30 0.5993(2) 0.41555(16) 0.14597(13) 0.0298(4) Uani d 1 . .
C C31 0.4592(2) 0.4286(2) 0.11911(17) 0.0435(6) Uani d 1 . .
H H31A 0.415714 0.408886 0.163195 0.065 Uiso calc 1 . .
H H31B 0.418523 0.389050 0.065437 0.065 Uiso calc 1 . .
H H31C 0.453512 0.496329 0.111512 0.065 Uiso calc 1 . .
C C32 0.70962(18) 0.22489(14) 0.25667(12) 0.0224(4) Uani d 1 . .
H H32 0.627549 0.188283 0.249186 0.027 Uiso calc 1 . .
C C33 0.80972(18) 0.20277(14) 0.32341(12) 0.0213(4) Uani d 1 . .
C C34 0.7804(2) 0.12148(15) 0.36508(13) 0.0261(4) Uani d 1 . .
H H34 0.698088 0.084187 0.347472 0.031 Uiso calc 1 . .
C C35 0.8688(2) 0.09528(15) 0.43072(13) 0.0292(4) Uani d 1 . .
H H35 0.848965 0.039562 0.457714 0.035 Uiso calc 1 . .
C C36 0.9883(2) 0.15185(16) 0.45706(13) 0.0296(4) Uani d 1 . .
H H36 1.050090 0.134068 0.502320 0.036 Uiso calc 1 . .
C C37 1.0184(2) 0.23275(15) 0.41893(12) 0.0266(4) Uani d 1 . .
H H37 1.099980 0.270522 0.439196 0.032 Uiso calc 1 . .
C C38 0.93063(18) 0.26111(14) 0.35021(12) 0.0219(4) Uani d 1 . .
C C39 0.8561(2) 0.56736(16) 0.29109(13) 0.0302(4) Uani d 1 . .
H H39 0.805555 0.611047 0.308692 0.036 Uiso calc 1 . .
C C40 0.9918(2) 0.59753(15) 0.31083(13) 0.0298(5) Uani d 1 . .
C C41 1.0425(3) 0.67730(16) 0.37092(15) 0.0387(5) Uani d 1 . .
H H41 0.986699 0.709721 0.395752 0.046 Uiso calc 1 . .
C C42 1.1712(3) 0.70961(18) 0.39470(17) 0.0466(7) Uani d 1 . .
H H42 1.204642 0.761936 0.437371 0.056 Uiso calc 1 . .
C C43 1.2517(3) 0.66453(17) 0.35532(17) 0.0455(7) Uani d 1 . .
H H43 1.340637 0.687230 0.370669 0.055 Uiso calc 1 . .
C C44 1.2049(2) 0.58765(16) 0.29454(15) 0.0370(5) Uani d 1 . .
H H44 1.261587 0.559550 0.267123 0.044 Uiso calc 1 . .
C C45 1.0733(2) 0.54965(14) 0.27215(13) 0.0273(4) Uani d 1 . .
C C46 0.8377(2) 0.40946(15) 0.02332(12) 0.0290(4) Uani d 1 . .
H H46 0.798146 0.438958 -0.024532 0.035 Uiso calc 1 . .
C C47 0.9459(2) 0.36367(15) 0.01634(13) 0.0284(4) Uani d 1 . .
C C48 0.9925(2) 0.37474(16) -0.05753(13) 0.0341(5) Uani d 1 . .
H H48 0.954108 0.413589 -0.098494 0.041 Uiso calc 1 . .
C C49 1.0913(2) 0.33087(17) -0.07124(14) 0.0376(6) Uani d 1 . .
H H49 1.122712 0.340226 -0.120547 0.045 Uiso calc 1 . .
C C50 1.1456(2) 0.27204(17) -0.01189(14) 0.0368(5) Uani d 1 . .
H H50 1.214005 0.240870 -0.021336 0.044 Uiso calc 1 . .
C C51 1.1014(2) 0.25852(17) 0.06031(13) 0.0318(5) Uani d 1 . .
H H51 1.139212 0.217512 0.099417 0.038 Uiso calc 1 . .
C C52 1.00143(19) 0.30438(14) 0.07704(12) 0.0254(4) Uani d 1 . .
N N7 0.5915(4) 0.6858(2) 0.1290(2) 0.0948(12) Uani d 1 . .
C C53 0.5005(4) 0.71106(19) 0.13652(19) 0.0567(8) Uani d 1 . .
C C54 0.3847(3) 0.7435(2) 0.1459(2) 0.0725(10) Uani d 1 . .
H H54A 0.326486 0.740988 0.089818 0.109 Uiso calc 1 . .
H H54B 0.403900 0.809746 0.172898 0.109 Uiso calc 1 . .
H H54C 0.344580 0.701975 0.181432 0.109 Uiso calc 1 . .
N N8 0.1723(7) 0.4753(6) 0.5239(4) 0.108(3) Uani d 0.5 A -1
C C55 0.0695(12) 0.4891(11) 0.5101(7) 0.068(3) Uani d 0.5 A -1
C C56 -0.0654(12) 0.4986(14) 0.4977(10) 0.092(4) Uani d 0.5 A -1
H H56A -0.080115 0.559478 0.474522 0.137 Uiso calc 0.5 A -1
H H56B -0.089116 0.497416 0.552425 0.137 Uiso calc 0.5 A -1
H H56C -0.117265 0.445106 0.457992 0.137 Uiso calc 0.5 A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O3 Ga1 O1 . . 92.70(6) y
O3 Ga1 O2 . . 94.28(6) y
O1 Ga1 O2 . . 91.39(6) y
O3 Ga1 N1 . . 95.36(6) y
O1 Ga1 N1 . . 89.77(6) y
O2 Ga1 N1 . . 170.22(6) y
O3 Ga1 N3 . . 89.22(6) y
O1 Ga1 N3 . . 174.65(6) y
O2 Ga1 N3 . . 93.44(6) y
N1 Ga1 N3 . . 85.08(6) y
O3 Ga1 N2 . . 174.19(6) y
O1 Ga1 N2 . . 92.79(6) y
O2 Ga1 N2 . . 87.50(6) y
N1 Ga1 N2 . . 82.74(6) y
N3 Ga1 N2 . . 85.15(6) y
C12 O1 Ga1 . . 129.23(12) ?
C19 O2 Ga1 . . 128.71(12) ?
C26 O3 Ga1 . . 129.25(12) ?
C6 N1 C1 . . 117.43(17) ?
C6 N1 Ga1 . . 125.09(13) ?
C1 N1 Ga1 . . 117.36(13) ?
C13 N2 C2 . . 117.85(16) ?
C13 N2 Ga1 . . 124.19(13) ?
C2 N2 Ga1 . . 117.90(12) ?
C20 N3 C3 . . 117.81(16) ?
C20 N3 Ga1 . . 125.21(14) ?
C3 N3 Ga1 . . 116.74(12) ?
N1 C1 C4 . . 109.32(15) ?
N1 C1 H1A . . 109.8 ?
C4 C1 H1A . . 109.8 ?
N1 C1 H1B . . 109.8 ?
C4 C1 H1B . . 109.8 ?
H1A C1 H1B . . 108.3 ?
N2 C2 C4 . . 109.46(15) ?
N2 C2 H2A . . 109.8 ?
C4 C2 H2A . . 109.8 ?
N2 C2 H2B . . 109.8 ?
C4 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.2 ?
N3 C3 C4 . . 110.14(16) ?
N3 C3 H3A . . 109.6 ?
C4 C3 H3A . . 109.6 ?
N3 C3 H3B . . 109.6 ?
C4 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C3 . . 107.96(17) ?
C5 C4 C2 . . 109.08(16) ?
C3 C4 C2 . . 109.90(16) ?
C5 C4 C1 . . 109.85(17) ?
C3 C4 C1 . . 110.62(16) ?
C2 C4 C1 . . 109.40(16) ?
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 ?
N1 C6 C7 . . 125.26(18) ?
N1 C6 H6 . . 117.4 ?
C7 C6 H6 . . 117.4 ?
C8 C7 C12 . . 119.92(19) ?
C8 C7 C6 . . 116.42(18) ?
C12 C7 C6 . . 123.18(18) ?
C9 C8 C7 . . 121.5(2) ?
C9 C8 H8 . . 119.3 ?
C7 C8 H8 . . 119.3 ?
C8 C9 C10 . . 118.9(2) ?
C8 C9 H9 . . 120.6 ?
C10 C9 H9 . . 120.6 ?
C11 C10 C9 . . 121.1(2) ?
C11 C10 H10 . . 119.5 ?
C9 C10 H10 . . 119.5 ?
C10 C11 C12 . . 121.3(2) ?
C10 C11 H11 . . 119.3 ?
C12 C11 H11 . . 119.3 ?
O1 C12 C11 . . 118.23(18) ?
O1 C12 C7 . . 124.37(17) ?
C11 C12 C7 . . 117.34(18) ?
N2 C13 C14 . . 125.08(17) ?
N2 C13 H13 . . 117.5 ?
C14 C13 H13 . . 117.5 ?
C15 C14 C19 . . 119.84(18) ?
C15 C14 C13 . . 116.94(17) ?
C19 C14 C13 . . 122.51(17) ?
C16 C15 C14 . . 122.03(19) ?
C16 C15 H15 . . 119.0 ?
C14 C15 H15 . . 119.0 ?
C15 C16 C17 . . 118.4(2) ?
C15 C16 H16 . . 120.8 ?
C17 C16 H16 . . 120.8 ?
C18 C17 C16 . . 121.2(2) ?
C18 C17 H17 . . 119.4 ?
C16 C17 H17 . . 119.4 ?
C17 C18 C19 . . 121.59(19) ?
C17 C18 H18 . . 119.2 ?
C19 C18 H18 . . 119.2 ?
O2 C19 C18 . . 118.49(17) ?
O2 C19 C14 . . 124.48(17) ?
C18 C19 C14 . . 116.94(18) ?
N3 C20 C21 . . 126.00(18) ?
N3 C20 H20 . . 117.0 ?
C21 C20 H20 . . 117.0 ?
C22 C21 C26 . . 119.79(18) ?
C22 C21 C20 . . 117.58(17) ?
C26 C21 C20 . . 122.42(17) ?
C23 C22 C21 . . 121.60(19) ?
C23 C22 H22 . . 119.2 ?
C21 C22 H22 . . 119.2 ?
C22 C23 C24 . . 118.88(18) ?
C22 C23 H23 . . 120.6 ?
C24 C23 H23 . . 120.6 ?
C25 C24 C23 . . 121.10(19) ?
C25 C24 H24 . . 119.5 ?
C23 C24 H24 . . 119.5 ?
C24 C25 C26 . . 121.47(19) ?
C24 C25 H25 . . 119.3 ?
C26 C25 H25 . . 119.3 ?
O3 C26 C25 . . 118.51(17) ?
O3 C26 C21 . . 124.38(17) ?
C25 C26 C21 . . 117.09(17) ?
O6 Ga2 O5 . . 91.00(6) y
O6 Ga2 O4 . . 93.51(6) y
O5 Ga2 O4 . . 91.22(6) y
O6 Ga2 N4 . . 96.64(6) y
O5 Ga2 N4 . . 172.32(7) y
O4 Ga2 N4 . . 89.15(6) y
O6 Ga2 N5 . . 169.36(6) y
O5 Ga2 N5 . . 87.99(6) y
O4 Ga2 N5 . . 97.10(6) y
N4 Ga2 N5 . . 84.35(7) y
O6 Ga2 N6 . . 87.38(6) y
O5 Ga2 N6 . . 93.86(6) y
O4 Ga2 N6 . . 174.83(6) y
N4 Ga2 N6 . . 85.69(6) y
N5 Ga2 N6 . . 82.12(7) y
C38 O4 Ga2 . . 128.73(12) ?
C45 O5 Ga2 . . 126.13(13) ?
C52 O6 Ga2 . . 124.41(13) ?
C32 N4 C27 . . 116.98(17) ?
C32 N4 Ga2 . . 125.53(13) ?
C27 N4 Ga2 . . 117.33(12) ?
C39 N5 C28 . . 117.77(19) ?
C39 N5 Ga2 . . 124.47(15) ?
C28 N5 Ga2 . . 117.73(13) ?
C46 N6 C29 . . 118.37(18) ?
C46 N6 Ga2 . . 121.62(15) ?
C29 N6 Ga2 . . 119.60(13) ?
N4 C27 C30 . . 110.78(16) ?
N4 C27 H27A . . 109.5 ?
C30 C27 H27A . . 109.5 ?
N4 C27 H27B . . 109.5 ?
C30 C27 H27B . . 109.5 ?
H27A C27 H27B . . 108.1 ?
N5 C28 C30 . . 110.71(17) ?
N5 C28 H28A . . 109.5 ?
C30 C28 H28A . . 109.5 ?
N5 C28 H28B . . 109.5 ?
C30 C28 H28B . . 109.5 ?
H28A C28 H28B . . 108.1 ?
N6 C29 C30 . . 110.29(17) ?
N6 C29 H29A . . 109.6 ?
C30 C29 H29A . . 109.6 ?
N6 C29 H29B . . 109.6 ?
C30 C29 H29B . . 109.6 ?
H29A C29 H29B . . 108.1 ?
C31 C30 C29 . . 110.19(18) ?
C31 C30 C28 . . 108.7(2) ?
C29 C30 C28 . . 109.88(17) ?
C31 C30 C27 . . 107.98(18) ?
C29 C30 C27 . . 109.15(19) ?
C28 C30 C27 . . 110.96(17) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N4 C32 C33 . . 125.58(18) ?
N4 C32 H32 . . 117.2 ?
C33 C32 H32 . . 117.2 ?
C34 C33 C38 . . 120.46(18) ?
C34 C33 C32 . . 116.57(18) ?
C38 C33 C32 . . 122.89(17) ?
C35 C34 C33 . . 121.1(2) ?
C35 C34 H34 . . 119.5 ?
C33 C34 H34 . . 119.5 ?
C34 C35 C36 . . 118.82(19) ?
C34 C35 H35 . . 120.6 ?
C36 C35 H35 . . 120.6 ?
C37 C36 C35 . . 121.33(19) ?
C37 C36 H36 . . 119.3 ?
C35 C36 H36 . . 119.3 ?
C36 C37 C38 . . 121.5(2) ?
C36 C37 H37 . . 119.3 ?
C38 C37 H37 . . 119.3 ?
O4 C38 C37 . . 119.25(18) ?
O4 C38 C33 . . 123.93(17) ?
C37 C38 C33 . . 116.80(18) ?
N5 C39 C40 . . 125.3(2) ?
N5 C39 H39 . . 117.3 ?
C40 C39 H39 . . 117.3 ?
C41 C40 C45 . . 119.9(2) ?
C41 C40 C39 . . 117.7(2) ?
C45 C40 C39 . . 122.34(19) ?
C42 C41 C40 . . 121.5(2) ?
C42 C41 H41 . . 119.3 ?
C40 C41 H41 . . 119.3 ?
C41 C42 C43 . . 118.9(2) ?
C41 C42 H42 . . 120.5 ?
C43 C42 H42 . . 120.5 ?
C44 C43 C42 . . 121.2(2) ?
C44 C43 H43 . . 119.4 ?
C42 C43 H43 . . 119.4 ?
C43 C44 C45 . . 121.0(2) ?
C43 C44 H44 . . 119.5 ?
C45 C44 H44 . . 119.5 ?
O5 C45 C40 . . 123.83(19) ?
O5 C45 C44 . . 118.7(2) ?
C40 C45 C44 . . 117.4(2) ?
N6 C46 C47 . . 125.52(19) ?
N6 C46 H46 . . 117.2 ?
C47 C46 H46 . . 117.2 ?
C48 C47 C52 . . 119.5(2) ?
C48 C47 C46 . . 117.3(2) ?
C52 C47 C46 . . 123.03(19) ?
C49 C48 C47 . . 121.5(2) ?
C49 C48 H48 . . 119.3 ?
C47 C48 H48 . . 119.3 ?
C48 C49 C50 . . 119.2(2) ?
C48 C49 H49 . . 120.4 ?
C50 C49 H49 . . 120.4 ?
C51 C50 C49 . . 120.9(2) ?
C51 C50 H50 . . 119.5 ?
C49 C50 H50 . . 119.5 ?
C50 C51 C52 . . 121.2(2) ?
C50 C51 H51 . . 119.4 ?
C52 C51 H51 . . 119.4 ?
O6 C52 C51 . . 119.52(19) ?
O6 C52 C47 . . 122.7(2) ?
C51 C52 C47 . . 117.70(19) ?
N7 C53 C54 . . 179.8(4) ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
N8 C55 C56 . . 173.9(10) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
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 O3 . 1.9175(13) y
Ga1 O1 . 1.9215(13) y
Ga1 O2 . 1.9302(13) y
Ga1 N1 . 2.0668(16) y
Ga1 N3 . 2.0719(16) y
Ga1 N2 . 2.0976(16) y
O1 C12 . 1.318(2) ?
O2 C19 . 1.312(2) ?
O3 C26 . 1.321(2) ?
N1 C6 . 1.288(2) ?
N1 C1 . 1.475(2) ?
N2 C13 . 1.284(2) ?
N2 C2 . 1.474(2) ?
N3 C20 . 1.282(2) ?
N3 C3 . 1.468(2) ?
C1 C4 . 1.548(3) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C4 . 1.542(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.540(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.530(3) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 C7 . 1.447(3) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.409(3) ?
C7 C12 . 1.416(3) ?
C8 C9 . 1.373(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.393(3) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.379(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.413(3) ?
C11 H11 . 0.9500 ?
C13 C14 . 1.434(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.408(3) ?
C14 C19 . 1.421(3) ?
C15 C16 . 1.369(3) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.396(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.381(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.410(3) ?
C18 H18 . 0.9500 ?
C20 C21 . 1.436(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.413(3) ?
C21 C26 . 1.417(3) ?
C22 C23 . 1.362(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.393(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.376(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.409(3) ?
C25 H25 . 0.9500 ?
Ga2 O6 . 1.9238(14) y
Ga2 O5 . 1.9239(14) y
Ga2 O4 . 1.9296(13) y
Ga2 N4 . 2.0583(16) y
Ga2 N5 . 2.0897(18) y
Ga2 N6 . 2.0984(16) y
O4 C38 . 1.313(2) ?
O5 C45 . 1.316(2) ?
O6 C52 . 1.321(2) ?
N4 C32 . 1.288(2) ?
N4 C27 . 1.467(2) ?
N5 C39 . 1.280(3) ?
N5 C28 . 1.478(3) ?
N6 C46 . 1.284(3) ?
N6 C29 . 1.474(3) ?
C27 C30 . 1.542(3) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C30 . 1.535(3) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.531(3) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 C31 . 1.531(3) ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C32 C33 . 1.436(3) ?
C32 H32 . 0.9500 ?
C33 C34 . 1.408(3) ?
C33 C38 . 1.418(3) ?
C34 C35 . 1.372(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.394(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.373(3) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.413(3) ?
C37 H37 . 0.9500 ?
C39 C40 . 1.440(3) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.402(3) ?
C40 C45 . 1.413(3) ?
C41 C42 . 1.374(4) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.390(4) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.375(3) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.419(3) ?
C44 H44 . 0.9500 ?
C46 C47 . 1.441(3) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.414(3) ?
C47 C52 . 1.419(3) ?
C48 C49 . 1.364(3) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.396(3) ?
C49 H49 . 0.9500 ?
C50 C51 . 1.380(3) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.407(3) ?
C51 H51 . 0.9500 ?
N7 C53 . 1.126(4) ?
C53 C54 . 1.435(4) ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
N8 C55 . 1.138(9) ?
C55 C56 . 1.464(7) ?
C56 H56A . 0.9800 ?
C56 H56B . 0.9800 ?
C56 H56C . 0.9800 ?
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
C32 H32 O1 . 0.95 2.51 3.333(2) 145.6 yes
C34 H34 O1 . 0.95 2.88 3.574(2) 131.2 yes
C15 H15 O1 2_656 0.95 2.65 3.499(2) 149.0 yes
C24 H24 O2 2_655 0.95 2.83 3.610(2) 139.6 yes
C54 H54B O2 1_565 0.98 2.31 3.282(3) 171.4 yes
C27 H27A O3 . 0.99 2.89 3.697(2) 139.8 yes
C6 H6 O4 1_455 0.95 2.68 3.557(2) 153.1 yes
C8 H8 O4 1_455 0.95 2.84 3.642(3) 143.0 yes
C8 H8 O5 1_455 0.95 2.91 3.806(3) 156.9 yes
C48 H48 O5 2_765 0.95 2.55 3.413(3) 151.0 yes
C6 H6 O6 1_455 0.95 2.54 3.325(2) 139.7 yes
C22 H22 O6 2_655 0.95 2.56 3.502(2) 172.5 yes
C28 H28A N7 . 0.99 2.91 3.680(4) 135.0 yes
C29 H29B N7 . 0.99 2.72 3.554(4) 142.6 yes
C31 H31C N7 . 0.98 2.85 3.703(4) 145.7 yes
C10 H10 N8 2_666 0.95 2.63 3.508(7) 154.1 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
C6 N1 C1 C4 . . . . -134.82(18) ?
Ga1 N1 C1 C4 . . . . 41.39(19) ?
C13 N2 C2 C4 . . . . -144.97(18) ?
Ga1 N2 C2 C4 . . . . 37.7(2) ?
C20 N3 C3 C4 . . . . -132.89(18) ?
Ga1 N3 C3 C4 . . . . 41.7(2) ?
N3 C3 C4 C5 . . . . 155.31(17) ?
N3 C3 C4 C2 . . . . -85.82(19) ?
N3 C3 C4 C1 . . . . 35.1(2) ?
N2 C2 C4 C5 . . . . 156.62(17) ?
N2 C2 C4 C3 . . . . 38.4(2) ?
N2 C2 C4 C1 . . . . -83.20(19) ?
N1 C1 C4 C5 . . . . 157.89(17) ?
N1 C1 C4 C3 . . . . -83.03(19) ?
N1 C1 C4 C2 . . . . 38.2(2) ?
C1 N1 C6 C7 . . . . 168.79(18) ?
Ga1 N1 C6 C7 . . . . -7.1(3) ?
N1 C6 C7 C8 . . . . -179.54(19) ?
N1 C6 C7 C12 . . . . -7.5(3) ?
C12 C7 C8 C9 . . . . -0.3(3) ?
C6 C7 C8 C9 . . . . 172.0(2) ?
C7 C8 C9 C10 . . . . -0.9(4) ?
C8 C9 C10 C11 . . . . 1.0(4) ?
C9 C10 C11 C12 . . . . 0.2(3) ?
Ga1 O1 C12 C11 . . . . -173.14(13) ?
Ga1 O1 C12 C7 . . . . 9.6(3) ?
C10 C11 C12 O1 . . . . -178.80(18) ?
C10 C11 C12 C7 . . . . -1.4(3) ?
C8 C7 C12 O1 . . . . 178.68(18) ?
C6 C7 C12 O1 . . . . 6.9(3) ?
C8 C7 C12 C11 . . . . 1.4(3) ?
C6 C7 C12 C11 . . . . -170.34(17) ?
C2 N2 C13 C14 . . . . 167.67(18) ?
Ga1 N2 C13 C14 . . . . -15.2(3) ?
N2 C13 C14 C15 . . . . -177.88(19) ?
N2 C13 C14 C19 . . . . -7.6(3) ?
C19 C14 C15 C16 . . . . -1.6(3) ?
C13 C14 C15 C16 . . . . 169.0(2) ?
C14 C15 C16 C17 . . . . -1.0(3) ?
C15 C16 C17 C18 . . . . 2.2(3) ?
C16 C17 C18 C19 . . . . -0.8(3) ?
Ga1 O2 C19 C18 . . . . -169.20(13) ?
Ga1 O2 C19 C14 . . . . 14.2(3) ?
C17 C18 C19 O2 . . . . -178.59(19) ?
C17 C18 C19 C14 . . . . -1.7(3) ?
C15 C14 C19 O2 . . . . 179.53(18) ?
C13 C14 C19 O2 . . . . 9.5(3) ?
C15 C14 C19 C18 . . . . 2.9(3) ?
C13 C14 C19 C18 . . . . -167.11(18) ?
C3 N3 C20 C21 . . . . 171.62(19) ?
Ga1 N3 C20 C21 . . . . -2.5(3) ?
N3 C20 C21 C22 . . . . 174.4(2) ?
N3 C20 C21 C26 . . . . -10.9(3) ?
C26 C21 C22 C23 . . . . 0.0(3) ?
C20 C21 C22 C23 . . . . 174.9(2) ?
C21 C22 C23 C24 . . . . -1.3(3) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
C23 C24 C25 C26 . . . . 2.0(3) ?
Ga1 O3 C26 C25 . . . . -168.30(14) ?
Ga1 O3 C26 C21 . . . . 13.5(3) ?
C24 C25 C26 O3 . . . . 178.51(19) ?
C24 C25 C26 C21 . . . . -3.2(3) ?
C22 C21 C26 O3 . . . . -179.63(18) ?
C20 C21 C26 O3 . . . . 5.8(3) ?
C22 C21 C26 C25 . . . . 2.2(3) ?
C20 C21 C26 C25 . . . . -172.45(19) ?
C32 N4 C27 C30 . . . . 134.21(19) ?
Ga2 N4 C27 C30 . . . . -41.6(2) ?
C39 N5 C28 C30 . . . . 140.67(19) ?
Ga2 N5 C28 C30 . . . . -37.6(2) ?
C46 N6 C29 C30 . . . . 154.60(18) ?
Ga2 N6 C29 C30 . . . . -32.7(2) ?
N6 C29 C30 C31 . . . . -159.72(19) ?
N6 C29 C30 C28 . . . . 80.6(2) ?
N6 C29 C30 C27 . . . . -41.3(2) ?
N5 C28 C30 C31 . . . . -161.28(18) ?
N5 C28 C30 C29 . . . . -40.7(2) ?
N5 C28 C30 C27 . . . . 80.2(2) ?
N4 C27 C30 C31 . . . . -154.34(19) ?
N4 C27 C30 C29 . . . . 85.9(2) ?
N4 C27 C30 C28 . . . . -35.4(2) ?
C27 N4 C32 C33 . . . . -174.73(19) ?
Ga2 N4 C32 C33 . . . . 0.6(3) ?
N4 C32 C33 C34 . . . . -172.83(19) ?
N4 C32 C33 C38 . . . . 10.3(3) ?
C38 C33 C34 C35 . . . . -1.9(3) ?
C32 C33 C34 C35 . . . . -178.84(19) ?
C33 C34 C35 C36 . . . . 1.4(3) ?
C34 C35 C36 C37 . . . . 0.2(3) ?
C35 C36 C37 C38 . . . . -1.3(3) ?
Ga2 O4 C38 C37 . . . . 162.04(14) ?
Ga2 O4 C38 C33 . . . . -19.5(3) ?
C36 C37 C38 O4 . . . . 179.43(18) ?
C36 C37 C38 C33 . . . . 0.8(3) ?
C34 C33 C38 O4 . . . . -177.79(18) ?
C32 C33 C38 O4 . . . . -1.0(3) ?
C34 C33 C38 C37 . . . . 0.7(3) ?
C32 C33 C38 C37 . . . . 177.52(18) ?
C28 N5 C39 C40 . . . . -178.1(2) ?
Ga2 N5 C39 C40 . . . . 0.1(3) ?
N5 C39 C40 C41 . . . . -165.2(2) ?
N5 C39 C40 C45 . . . . 14.7(3) ?
C45 C40 C41 C42 . . . . -1.2(3) ?
C39 C40 C41 C42 . . . . 178.7(2) ?
C40 C41 C42 C43 . . . . 2.9(4) ?
C41 C42 C43 C44 . . . . -1.2(4) ?
C42 C43 C44 C45 . . . . -2.2(4) ?
Ga2 O5 C45 C40 . . . . -31.3(3) ?
Ga2 O5 C45 C44 . . . . 151.55(16) ?
C41 C40 C45 O5 . . . . -179.26(19) ?
C39 C40 C45 O5 . . . . 0.9(3) ?
C41 C40 C45 C44 . . . . -2.1(3) ?
C39 C40 C45 C44 . . . . 178.0(2) ?
C43 C44 C45 O5 . . . . -178.9(2) ?
C43 C44 C45 C40 . . . . 3.8(3) ?
C29 N6 C46 C47 . . . . -174.31(19) ?
Ga2 N6 C46 C47 . . . . 13.2(3) ?
N6 C46 C47 C48 . . . . -173.7(2) ?
N6 C46 C47 C52 . . . . 10.2(3) ?
C52 C47 C48 C49 . . . . -1.1(3) ?
C46 C47 C48 C49 . . . . -177.4(2) ?
C47 C48 C49 C50 . . . . 1.5(3) ?
C48 C49 C50 C51 . . . . -0.5(3) ?
C49 C50 C51 C52 . . . . -0.8(3) ?
Ga2 O6 C52 C51 . . . . 149.73(15) ?
Ga2 O6 C52 C47 . . . . -33.5(2) ?
C50 C51 C52 O6 . . . . 178.01(18) ?
C50 C51 C52 C47 . . . . 1.1(3) ?
C48 C47 C52 O6 . . . . -176.98(18) ?
C46 C47 C52 O6 . . . . -0.9(3) ?
C48 C47 C52 C51 . . . . -0.2(3) ?
C46 C47 C52 C51 . . . . 175.84(19) ?

_cod_database_fobs_code 2243336
