#------------------------------------------------------------------------------
#$Date: 2025-05-13 04:50:58 +0300 (Tue, 13 May 2025) $
#$Revision: 299628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/28/2312845.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_2312845
loop_
_publ_author_name
'Kamin, Ashlyn A.'
'Le, Phuong H.'
'Brannan, E. J.'
'Gannon, Paige M.'
'Krajewski, Sebastian'
'Kaminsky, Werner'
'Xiao, Dianne J.'
_publ_section_title
;
 Synthesis and crystal structures of a family of bimetallic complexes with
 phenyl-substituted bridging tetraoxolene ligands.
;
_journal_coeditor_code           QF3068
_journal_issue                   6
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625003584
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Mn (C18 H10 O4) (C18 H18 N4)2] (C24 H20 B)2, 4C3 H7 N O'
_chemical_formula_moiety
'C54 H46 Ga2 N8 O4 2+, 2(C24 H20 B -), 4(C3 H7 N O)'
_chemical_formula_sum            'C114 H114 B2 Ga2 N12 O8'
_chemical_formula_weight         1941.23
_chemical_name_systematic
'(μ₂-3,6-Diphenylnemzene-1,2,4,5-tetraolato)bis[{tris[(pyridin-2-yl)methyl]amine}gallium(II)] bis(tetraphenylborate) dimethylformamide tetrasolvate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-01-23T12:58:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.729(5)
_cell_angle_beta                 103.969(5)
_cell_angle_gamma                103.874(4)
_cell_formula_units_Z            1
_cell_length_a                   11.4707(12)
_cell_length_b                   12.3775(12)
_cell_length_c                   18.1357(19)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.64
_cell_measurement_theta_min      2.6
_cell_measurement_wavelength     0.71073
_cell_volume                     2419.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SORTAV (Blessing, 1995)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.03893
_diffrn_orient_matrix_UB_12      -0.003594
_diffrn_orient_matrix_UB_13      0.043953
_diffrn_orient_matrix_UB_21      -0.07666
_diffrn_orient_matrix_UB_22      0.013956
_diffrn_orient_matrix_UB_23      -0.034197
_diffrn_orient_matrix_UB_31      -0.034891
_diffrn_orient_matrix_UB_32      -0.082201
_diffrn_orient_matrix_UB_33      -0.012062
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27801
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     675
_refine_ls_number_reflns         14022
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0517P)²+1.0329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1045
_reflns_Friedel_coverage         0
_reflns_number_gt                12181
_reflns_number_total             14022
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qf3068sup1.cif
_cod_data_source_block           Ga2TPA2Ph2dhbqBPh42
_cod_database_code               2312845
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.94
_shelx_shelxl_version_number     2014/7
loop_
_symmetry_equiv_pos_as_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
C1 C 0.08391(11) 0.54441(10) 0.06852(7) 0.0123(2) Uani 1 1 d . . . . .
C2 C -0.10964(11) 0.53533(10) -0.02285(7) 0.0122(2) Uani 1 1 d . . . . .
C4 C -0.04182(16) 0.67220(13) 0.09283(9) 0.0136(3) Uani 0.8982(18) 1 d D U P A 1
C5 C -0.02799(16) 0.66790(17) 0.17144(10) 0.0222(3) Uani 0.8982(18) 1 d D U P A
1
H5 H -0.0115 0.6033 0.1952 0.027 Uiso 0.8982(18) 1 calc R U P A 1
C6 C -0.03790(17) 0.75611(19) 0.21534(11) 0.0310(4) Uani 0.8982(18) 1 d D U P A
1
H6 H -0.0288 0.7513 0.2686 0.037 Uiso 0.8982(18) 1 calc R U P A 1
C7 C -0.06112(17) 0.85119(18) 0.18175(13) 0.0319(5) Uani 0.8982(18) 1 d D U P A
1
H7 H -0.0675 0.9119 0.2118 0.038 Uiso 0.8982(18) 1 calc R U P A 1
C8 C -0.07499(16) 0.85705(14) 0.10408(14) 0.0263(4) Uani 0.8982(18) 1 d D U P A
1
H8 H -0.0902 0.9224 0.0809 0.032 Uiso 0.8982(18) 1 calc R U P A 1
C9 C -0.06686(15) 0.76765(13) 0.05963(11) 0.0183(3) Uani 0.8982(18) 1 d D . P A
1
H9 H -0.0785 0.7719 0.0062 0.022 Uiso 0.8982(18) 1 calc R U P A 1
C3 C -0.02443(11) 0.58151(10) 0.04596(7) 0.0121(2) Uani 1 1 d D . . . .
C104 C -0.0380(18) 0.6948(11) 0.0751(8) 0.0136(3) Uani 0.1018(18) 1 d D . P A 2
C105 C -0.0163(16) 0.7087(14) 0.1540(8) 0.0222(3) Uani 0.1018(18) 1 d D . P A 2
H5A H 0.0048 0.6505 0.1841 0.027 Uiso 0.1018(18) 1 calc R U P A 2
C106 C -0.0249(17) 0.8065(15) 0.1904(9) 0.0310(4) Uani 0.1018(18) 1 d D . P A 2
H6A H -0.0136 0.8147 0.244 0.037 Uiso 0.1018(18) 1 calc R U P A 2
C107 C -0.0506(16) 0.8898(15) 0.1442(10) 0.0319(5) Uani 0.1018(18) 1 d D . P A 2
H7A H -0.0525 0.9588 0.1668 0.038 Uiso 0.1018(18) 1 calc R U P A 2
C108 C -0.0738(15) 0.8752(12) 0.0654(10) 0.0263(4) Uani 0.1018(18) 1 d D . P A 2
H8A H -0.0964 0.9325 0.0351 0.032 Uiso 0.1018(18) 1 calc R U P A 2
C109 C -0.0644(15) 0.7774(11) 0.0297(9) 0.0183(3) Uani 0.1018(18) 1 d D . P A 2
H9A H -0.076 0.769 -0.024 0.022 Uiso 0.1018(18) 1 calc R U P A 2
C10 C 0.52110(14) 0.47378(13) 0.11409(9) 0.0228(3) Uani 1 1 d . . . . .
H10A H 0.4809 0.427 0.0658 0.027 Uiso 1 1 calc R U . . .
H10B H 0.606 0.4636 0.1326 0.027 Uiso 1 1 calc R U . . .
C11 C 0.52776(13) 0.59464(12) 0.10008(8) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.62430(14) 0.66431(15) 0.07722(10) 0.0279(3) Uani 1 1 d . . . . .
H12 H 0.6954 0.6398 0.074 0.034 Uiso 1 1 calc R U . . .
C13 C 0.61455(15) 0.77080(15) 0.05918(10) 0.0291(3) Uani 1 1 d . . . . .
H13 H 0.6792 0.82 0.0429 0.035 Uiso 1 1 calc R U . . .
C14 C 0.51152(15) 0.80532(13) 0.06481(9) 0.0253(3) Uani 1 1 d . . . . .
H14 H 0.5036 0.8779 0.0521 0.03 Uiso 1 1 calc R U . . .
C15 C 0.41953(14) 0.73200(12) 0.08940(8) 0.0199(3) Uani 1 1 d . . . . .
H15 H 0.3483 0.7553 0.094 0.024 Uiso 1 1 calc R U . . .
C16 C 0.52579(14) 0.47565(14) 0.25006(9) 0.0237(3) Uani 1 1 d . . . . .
H16A H 0.6127 0.5077 0.2482 0.028 Uiso 1 1 calc R U . . .
H16B H 0.5246 0.4098 0.2806 0.028 Uiso 1 1 calc R U . . .
C17 C 0.48338(12) 0.56110(12) 0.28998(8) 0.0173(2) Uani 1 1 d . . . . .
C18 C 0.54819(15) 0.60831(14) 0.36236(8) 0.0246(3) Uani 1 1 d . . . . .
H18 H 0.6226 0.5893 0.3875 0.03 Uiso 1 1 calc R U . . .
C19 C 0.50322(17) 0.68348(15) 0.39750(9) 0.0314(4) Uani 1 1 d . . . . .
H19 H 0.5466 0.717 0.447 0.038 Uiso 1 1 calc R U . . .
C20 C 0.39447(16) 0.70949(14) 0.35990(9) 0.0279(3) Uani 1 1 d . . . . .
H20 H 0.3613 0.7599 0.3834 0.033 Uiso 1 1 calc R U . . .
C21 C 0.33535(13) 0.66083(12) 0.28765(8) 0.0191(3) Uani 1 1 d . . . . .
H21 H 0.2612 0.679 0.2612 0.023 Uiso 1 1 calc R U . . .
C22 C 0.39326(13) 0.31579(12) 0.16306(9) 0.0202(3) Uani 1 1 d . . . . .
H22A H 0.455 0.2767 0.1902 0.024 Uiso 1 1 calc R U . . .
H22B H 0.3686 0.289 0.1085 0.024 Uiso 1 1 calc R U . . .
C23 C 0.28093(13) 0.28934(12) 0.19536(8) 0.0195(3) Uani 1 1 d . . . . .
C24 C 0.23603(15) 0.18594(13) 0.22043(9) 0.0263(3) Uani 1 1 d . . . . .
H24 H 0.2794 0.1292 0.2218 0.032 Uiso 1 1 calc R U . . .
C25 C 0.12686(15) 0.16713(14) 0.24340(10) 0.0290(3) Uani 1 1 d . . . . .
H25 H 0.0939 0.0967 0.2604 0.035 Uiso 1 1 calc R U . . .
C26 C 0.06592(14) 0.25102(14) 0.24161(9) 0.0261(3) Uani 1 1 d . . . . .
H26 H -0.009 0.2394 0.2574 0.031 Uiso 1 1 calc R U . . .
C27 C 0.11619(13) 0.35206(13) 0.21631(8) 0.0206(3) Uani 1 1 d . . . . .
H27 H 0.0745 0.41 0.2144 0.025 Uiso 1 1 calc R U . . .
C28 C 0.35648(14) 0.79059(13) 0.68755(8) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.45880(15) 0.80045(14) 0.65679(8) 0.0246(3) Uani 1 1 d . . . . .
H29 H 0.5295 0.8608 0.6757 0.03 Uiso 1 1 calc R U . . .
C30 C 0.46180(19) 0.72541(16) 0.59938(9) 0.0332(4) Uani 1 1 d . . . . .
H30 H 0.5335 0.7356 0.5802 0.04 Uiso 1 1 calc R U . . .
C31 C 0.3606(2) 0.63636(16) 0.57043(9) 0.0374(4) Uani 1 1 d . . . . .
H31 H 0.3616 0.5861 0.5307 0.045 Uiso 1 1 calc R U . . .
C32 C 0.25865(18) 0.62172(16) 0.60003(10) 0.0348(4) Uani 1 1 d . . . . .
H32 H 0.1892 0.5601 0.5813 0.042 Uiso 1 1 calc R U . . .
C33 C 0.25682(15) 0.69692(14) 0.65726(9) 0.0275(3) Uani 1 1 d . . . . .
H33 H 0.1854 0.6847 0.6768 0.033 Uiso 1 1 calc R U . . .
C34 C 0.26983(13) 0.96912(13) 0.70554(8) 0.0193(3) Uani 1 1 d . . . . .
C35 C 0.15687(15) 0.92594(15) 0.65107(9) 0.0270(3) Uani 1 1 d . . . . .
H35 H 0.1294 0.8476 0.6392 0.032 Uiso 1 1 calc R U . . .
C36 C 0.08397(17) 0.99354(18) 0.61403(10) 0.0346(4) Uani 1 1 d . . . . .
H36 H 0.0085 0.9611 0.5774 0.042 Uiso 1 1 calc R U . . .
C37 C 0.12095(17) 1.10815(17) 0.63035(10) 0.0344(4) Uani 1 1 d . . . . .
H37 H 0.0717 1.1548 0.6049 0.041 Uiso 1 1 calc R U . . .
C38 C 0.23065(17) 1.15340(15) 0.68423(10) 0.0311(4) Uani 1 1 d . . . . .
H38 H 0.2568 1.2318 0.6962 0.037 Uiso 1 1 calc R U . . .
C39 C 0.30322(15) 1.08531(13) 0.72107(9) 0.0241(3) Uani 1 1 d . . . . .
H39 H 0.3781 1.1186 0.7581 0.029 Uiso 1 1 calc R U . . .
C40 C 0.49002(12) 0.95282(11) 0.79734(8) 0.0168(2) Uani 1 1 d . . . . .
C41 C 0.54211(13) 0.93443(12) 0.87252(8) 0.0183(3) Uani 1 1 d . . . . .
H41 H 0.4931 0.8828 0.8982 0.022 Uiso 1 1 calc R U . . .
C42 C 0.66320(14) 0.98879(13) 0.91160(9) 0.0248(3) Uani 1 1 d . . . . .
H42 H 0.6945 0.974 0.9629 0.03 Uiso 1 1 calc R U . . .
C43 C 0.73778(14) 1.06389(13) 0.87619(11) 0.0285(3) Uani 1 1 d . . . . .
H43 H 0.8204 1.1006 0.9025 0.034 Uiso 1 1 calc R U . . .
C44 C 0.69004(14) 1.08454(13) 0.80184(10) 0.0265(3) Uani 1 1 d . . . . .
H44 H 0.7403 1.1354 0.7765 0.032 Uiso 1 1 calc R U . . .
C45 C 0.56839(14) 1.03107(12) 0.76376(9) 0.0217(3) Uani 1 1 d . . . . .
H45 H 0.5371 1.0482 0.713 0.026 Uiso 1 1 calc R U . . .
C46 C 0.27615(12) 0.82591(12) 0.81312(8) 0.0169(2) Uani 1 1 d . . . . .
C47 C 0.22648(13) 0.88896(12) 0.85630(8) 0.0193(3) Uani 1 1 d . . . . .
H47 H 0.2308 0.9648 0.8464 0.023 Uiso 1 1 calc R U . . .
C48 C 0.17101(14) 0.84432(13) 0.91317(8) 0.0224(3) Uani 1 1 d . . . . .
H48 H 0.1381 0.8897 0.9411 0.027 Uiso 1 1 calc R U . . .
C49 C 0.16347(13) 0.73415(14) 0.92926(9) 0.0245(3) Uani 1 1 d . . . . .
H49 H 0.1254 0.7036 0.968 0.029 Uiso 1 1 calc R U . . .
C50 C 0.21208(14) 0.66939(14) 0.88830(10) 0.0263(3) Uani 1 1 d . . . . .
H50 H 0.2077 0.5937 0.8987 0.032 Uiso 1 1 calc R U . . .
C51 C 0.26753(13) 0.71523(13) 0.83163(9) 0.0217(3) Uani 1 1 d . . . . .
H51 H 0.301 0.6694 0.8043 0.026 Uiso 1 1 calc R U . . .
O3 O 0.7224(2) 0.7166(2) 0.54763(11) 0.0714(7) Uani 0.8982(18) 1 d D . P A 1
N5 N 0.85653(19) 0.6071(3) 0.56883(14) 0.0418(6) Uani 0.8982(18) 1 d D . P A 1
C52 C 0.7576(2) 0.6376(3) 0.57813(14) 0.0511(7) Uani 0.8982(18) 1 d D . P A 1
H52 H 0.7113 0.5965 0.61 0.061 Uiso 0.8982(18) 1 calc R U P A 1
C53 C 0.9280(2) 0.6648(2) 0.51956(13) 0.0391(5) Uani 0.8982(18) 1 d D . P A 1
H53A H 0.9049 0.735 0.5076 0.059 Uiso 0.8982(18) 1 calc R U P A 1
H53B H 0.9112 0.618 0.4723 0.059 Uiso 0.8982(18) 1 calc R U P A 1
H53C H 1.0165 0.6807 0.5452 0.059 Uiso 0.8982(18) 1 calc R U P A 1
C54 C 0.8945(2) 0.5125(2) 0.60652(14) 0.0442(5) Uani 0.8982(18) 1 d D . P A 1
H54A H 0.8936 0.4559 0.568 0.066 Uiso 0.8982(18) 1 calc R U P A 1
H54B H 0.8367 0.4801 0.637 0.066 Uiso 0.8982(18) 1 calc R U P A 1
H54C H 0.9784 0.5383 0.6398 0.066 Uiso 0.8982(18) 1 calc R U P A 1
O13 O 0.6423(16) 0.601(2) 0.5481(10) 0.0714(7) Uani 0.1018(18) 1 d D . P A 2
N15 N 0.8318(17) 0.591(4) 0.5646(13) 0.0418(6) Uani 0.1018(18) 1 d D . P A 2
C152 C 0.7265(15) 0.570(2) 0.5889(11) 0.0511(7) Uani 0.1018(18) 1 d D . P A 2
H152 H 0.7192 0.534 0.6341 0.061 Uiso 0.1018(18) 1 calc R U P A 2
C153 C 0.8333(17) 0.6156(18) 0.4866(9) 0.0391(5) Uani 0.1018(18) 1 d D . P A 2
H15A H 0.9183 0.6284 0.481 0.059 Uiso 0.1018(18) 1 calc R U P A 2
H15B H 0.7796 0.5522 0.4518 0.059 Uiso 0.1018(18) 1 calc R U P A 2
H15C H 0.803 0.6824 0.4744 0.059 Uiso 0.1018(18) 1 calc R U P A 2
C154 C 0.9554(15) 0.5921(18) 0.6113(11) 0.0442(5) Uani 0.1018(18) 1 d D . P A 2
H15D H 1.0156 0.6097 0.5802 0.066 Uiso 0.1018(18) 1 calc R U P A 2
H15E H 0.9787 0.6487 0.6541 0.066 Uiso 0.1018(18) 1 calc R U P A 2
H15F H 0.9547 0.5186 0.6308 0.066 Uiso 0.1018(18) 1 calc R U P A 2
O4 O 0.14410(17) 0.76739(16) 0.42411(10) 0.0415(4) Uani 0.8982(18) 1 d D . P A 1
N6 N 0.26660(19) 0.94312(17) 0.46143(11) 0.0306(4) Uani 0.8982(18) 1 d D . P A 1
C55 C 0.2144(2) 0.8378(2) 0.47319(11) 0.0309(4) Uani 0.8982(18) 1 d D . P A 1
H55 H 0.2336 0.816 0.5238 0.037 Uiso 0.8982(18) 1 calc R U P A 1
C56 C 0.2383(3) 0.9851(3) 0.38692(13) 0.0458(6) Uani 0.8982(18) 1 d D . P A 1
H56A H 0.3119 0.9989 0.3666 0.069 Uiso 0.8982(18) 1 calc R U P A 1
H56B H 0.2133 1.0548 0.391 0.069 Uiso 0.8982(18) 1 calc R U P A 1
H56C H 0.1704 0.9298 0.3526 0.069 Uiso 0.8982(18) 1 calc R U P A 1
C57 C 0.3459(2) 1.0224(2) 0.52394(14) 0.0385(5) Uani 0.8982(18) 1 d D . P A 1
H57A H 0.3638 0.9831 0.5703 0.058 Uiso 0.8982(18) 1 calc R U P A 1
H57B H 0.3036 1.0796 0.5325 0.058 Uiso 0.8982(18) 1 calc R U P A 1
H57C H 0.4238 1.0579 0.511 0.058 Uiso 0.8982(18) 1 calc R U P A 1
O14 O 0.1857(15) 0.8063(14) 0.4150(9) 0.0415(4) Uani 0.1018(18) 1 d D . P A 2
N16 N 0.2969(19) 0.9789(15) 0.4686(10) 0.0306(4) Uani 0.1018(18) 1 d D . P A 2
C155 C 0.2555(18) 0.8705(15) 0.4675(10) 0.0309(4) Uani 0.1018(18) 1 d D . P A 2
H155 H 0.2834 0.8378 0.5134 0.037 Uiso 0.1018(18) 1 calc R U P A 2
C156 C 0.258(2) 1.039(2) 0.4016(12) 0.0458(6) Uani 0.1018(18) 1 d D . P A 2
H15G H 0.298 1.119 0.4128 0.069 Uiso 0.1018(18) 1 calc R U P A 2
H15H H 0.2825 1.0109 0.3584 0.069 Uiso 0.1018(18) 1 calc R U P A 2
H15I H 0.1677 1.0278 0.3889 0.069 Uiso 0.1018(18) 1 calc R U P A 2
C157 C 0.390(2) 1.045(2) 0.5327(12) 0.0385(5) Uani 0.1018(18) 1 d D . P A 2
H15J H 0.4071 1.1242 0.5216 0.058 Uiso 0.1018(18) 1 calc R U P A 2
H15K H 0.3583 1.037 0.5785 0.058 Uiso 0.1018(18) 1 calc R U P A 2
H15L H 0.4661 1.02 0.5411 0.058 Uiso 0.1018(18) 1 calc R U P A 2
B1 B 0.34905(14) 0.88451(13) 0.75085(9) 0.0167(3) Uani 1 1 d . . . . .
Ga1 Ga 0.29605(2) 0.51373(2) 0.14454(2) 0.01371(5) Uani 1 1 d . . . . .
N1 N 0.44957(10) 0.43791(10) 0.17122(7) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.42856(10) 0.62899(10) 0.10682(6) 0.0156(2) Uani 1 1 d . . . . .
N3 N 0.37974(10) 0.58824(10) 0.25350(6) 0.0154(2) Uani 1 1 d . . . . .
N4 N 0.22223(11) 0.37066(10) 0.19433(7) 0.0175(2) Uani 1 1 d . . . . .
O1 O 0.17079(8) 0.58751(8) 0.13439(5) 0.01498(18) Uani 1 1 d . . . . .
O2 O -0.22040(8) 0.56223(8) -0.04690(5) 0.01512(18) Uani 1 1 d . . . . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O1 C1 C3 120.94(11) . . ?
O1 C1 C2 117.57(11) . 2_565 ?
C3 C1 C2 121.44(11) . 2_565 ?
O2 C2 C3 122.17(11) . . ?
O2 C2 C1 117.70(11) . 2_565 ?
C3 C2 C1 120.10(11) . 2_565 ?
C9 C4 C5 118.04(15) . . ?
C9 C4 C3 120.06(14) . . ?
C5 C4 C3 121.83(14) . . ?
C6 C5 C4 121.23(18) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 120.13(18) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 119.48(16) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.45(18) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 120.65(18) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C1 C3 C2 118.44(11) . . ?
C1 C3 C4 119.18(12) . . ?
C2 C3 C4 122.28(12) . . ?
C1 C3 C104 123.8(7) . . ?
C2 C3 C104 114.4(6) . . ?
C109 C104 C105 121.3(12) . . ?
C109 C104 C3 124.7(11) . . ?
C105 C104 C3 114.0(11) . . ?
C104 C105 C106 121.7(14) . . ?
C104 C105 H5A 119.1 . . ?
C106 C105 H5A 119.1 . . ?
C107 C106 C105 116.5(13) . . ?
C107 C106 H6A 121.8 . . ?
C105 C106 H6A 121.8 . . ?
C106 C107 C108 121.6(14) . . ?
C106 C107 H7A 119.2 . . ?
C108 C107 H7A 119.2 . . ?
C107 C108 C109 121.4(14) . . ?
C107 C108 H8A 119.3 . . ?
C109 C108 H8A 119.3 . . ?
C104 C109 C108 117.3(13) . . ?
C104 C109 H9A 121.3 . . ?
C108 C109 H9A 121.3 . . ?
N1 C10 C11 110.41(12) . . ?
N1 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 121.52(14) . . ?
N2 C11 C10 114.79(12) . . ?
C12 C11 C10 123.57(13) . . ?
C11 C12 C13 118.27(14) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 120.14(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 118.51(15) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N2 C15 C14 121.52(14) . . ?
N2 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N1 C16 C17 114.44(11) . . ?
N1 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N3 C17 C18 121.10(13) . . ?
N3 C17 C16 117.53(12) . . ?
C18 C17 C16 121.36(13) . . ?
C19 C18 C17 119.12(14) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.42(15) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 118.61(15) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
N3 C21 C20 121.79(14) . . ?
N3 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
N1 C22 C23 110.33(11) . . ?
N1 C22 H22A 109.6 . . ?
C23 C22 H22A 109.6 . . ?
N1 C22 H22B 109.6 . . ?
C23 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N4 C23 C24 121.46(14) . . ?
N4 C23 C22 115.46(12) . . ?
C24 C23 C22 122.97(13) . . ?
C25 C24 C23 118.57(15) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C26 C25 C24 119.78(15) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 118.54(15) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
N4 C27 C26 121.79(14) . . ?
N4 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C33 114.61(14) . . ?
C29 C28 B1 122.83(14) . . ?
C33 C28 B1 122.47(13) . . ?
C28 C29 C30 122.95(17) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 120.19(17) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.03(16) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.24(18) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 122.95(17) . . ?
C32 C33 H33 118.5 . . ?
C28 C33 H33 118.5 . . ?
C39 C34 C35 115.46(13) . . ?
C39 C34 B1 124.01(13) . . ?
C35 C34 B1 120.39(13) . . ?
C36 C35 C34 122.50(17) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C37 C36 C35 120.28(17) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 118.83(15) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C39 120.61(17) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 122.32(16) . . ?
C38 C39 H39 118.8 . . ?
C34 C39 H39 118.8 . . ?
C41 C40 C45 115.01(13) . . ?
C41 C40 B1 122.21(12) . . ?
C45 C40 B1 122.74(12) . . ?
C40 C41 C42 122.74(14) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C43 C42 C41 120.44(15) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 118.75(14) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 120.31(14) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C40 122.73(14) . . ?
C44 C45 H45 118.6 . . ?
C40 C45 H45 118.6 . . ?
C47 C46 C51 115.47(13) . . ?
C47 C46 B1 120.41(12) . . ?
C51 C46 B1 123.92(13) . . ?
C48 C47 C46 122.26(14) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C49 C48 C47 120.42(14) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 119.10(14) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 119.85(14) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C46 122.89(14) . . ?
C50 C51 H51 118.6 . . ?
C46 C51 H51 118.6 . . ?
C52 N5 C53 120.4(3) . . ?
C52 N5 C54 121.3(2) . . ?
C53 N5 C54 118.2(3) . . ?
O3 C52 N5 123.5(3) . . ?
O3 C52 H52 118.2 . . ?
N5 C52 H52 118.2 . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 H54A 109.5 . . ?
N5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C152 N15 C153 122.5(15) . . ?
C152 N15 C154 125.6(16) . . ?
C153 N15 C154 112.0(14) . . ?
O13 C152 N15 114.2(19) . . ?
O13 C152 H152 122.9 . . ?
N15 C152 H152 122.9 . . ?
N15 C153 H15A 109.5 . . ?
N15 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
N15 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
N15 C154 H15D 109.5 . . ?
N15 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
N15 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C55 N6 C56 121.1(2) . . ?
C55 N6 C57 121.62(18) . . ?
C56 N6 C57 117.1(2) . . ?
O4 C55 N6 125.46(19) . . ?
O4 C55 H55 117.3 . . ?
N6 C55 H55 117.3 . . ?
N6 C56 H56A 109.5 . . ?
N6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C57 H57A 109.5 . . ?
N6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C155 N16 C157 123.0(16) . . ?
C155 N16 C156 120.8(16) . . ?
C157 N16 C156 116.0(16) . . ?
O14 C155 N16 128.3(18) . . ?
O14 C155 H155 115.9 . . ?
N16 C155 H155 115.9 . . ?
N16 C156 H15G 109.5 . . ?
N16 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
N16 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
N16 C157 H15J 109.5 . . ?
N16 C157 H15K 109.5 . . ?
H15J C157 H15K 109.5 . . ?
N16 C157 H15L 109.5 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
C46 B1 C40 108.09(11) . . ?
C46 B1 C34 107.60(11) . . ?
C40 B1 C34 111.53(12) . . ?
C46 B1 C28 111.45(12) . . ?
C40 B1 C28 109.84(11) . . ?
C34 B1 C28 108.34(11) . . ?
O1 Ga1 O2 90.88(4) . 2_565 ?
O1 Ga1 N3 91.29(4) . . ?
O2 Ga1 N3 176.80(4) 2_565 . ?
O1 Ga1 N2 101.32(4) . . ?
O2 Ga1 N2 94.07(4) 2_565 . ?
N3 Ga1 N2 87.81(4) . . ?
O1 Ga1 N4 100.87(5) . . ?
O2 Ga1 N4 89.43(4) 2_565 . ?
N3 Ga1 N4 87.85(5) . . ?
N2 Ga1 N4 157.46(5) . . ?
O1 Ga1 N1 172.55(4) . . ?
O2 Ga1 N1 96.52(4) 2_565 . ?
N3 Ga1 N1 81.29(4) . . ?
N2 Ga1 N1 79.09(5) . . ?
N4 Ga1 N1 78.40(5) . . ?
C10 N1 C22 112.27(11) . . ?
C10 N1 C16 111.54(12) . . ?
C22 N1 C16 111.54(11) . . ?
C10 N1 Ga1 105.58(8) . . ?
C22 N1 Ga1 105.44(8) . . ?
C16 N1 Ga1 110.10(8) . . ?
C11 N2 C15 120.01(12) . . ?
C11 N2 Ga1 115.72(10) . . ?
C15 N2 Ga1 124.27(9) . . ?
C17 N3 C21 119.94(12) . . ?
C17 N3 Ga1 116.51(9) . . ?
C21 N3 Ga1 123.55(9) . . ?
C23 N4 C27 119.83(13) . . ?
C23 N4 Ga1 115.01(10) . . ?
C27 N4 Ga1 124.72(10) . . ?
C1 O1 Ga1 107.33(8) . . ?
C2 O2 Ga1 106.01(8) . 2_565 ?
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
C1 O1 1.3634(15) . ?
C1 C3 1.3984(17) . ?
C1 C2 1.4086(17) 2_565 ?
C2 O2 1.3617(14) . ?
C2 C3 1.4017(17) . ?
C2 C1 1.4085(17) 2_565 ?
C4 C9 1.392(2) . ?
C4 C5 1.399(2) . ?
C4 C3 1.4790(19) . ?
C5 C6 1.386(2) . ?
C5 H5 0.95 . ?
C6 C7 1.385(3) . ?
C6 H6 0.95 . ?
C7 C8 1.384(3) . ?
C7 H7 0.95 . ?
C8 C9 1.395(2) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C3 C104 1.547(12) . ?
C104 C109 1.365(15) . ?
C104 C105 1.394(15) . ?
C105 C106 1.407(15) . ?
C105 H5A 0.95 . ?
C106 C107 1.379(17) . ?
C106 H6A 0.95 . ?
C107 C108 1.391(16) . ?
C107 H7A 0.95 . ?
C108 C109 1.405(14) . ?
C108 H8A 0.95 . ?
C109 H9A 0.95 . ?
C10 N1 1.4801(18) . ?
C10 C11 1.508(2) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 N2 1.3373(17) . ?
C11 C12 1.384(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.95 . ?
C13 C14 1.374(2) . ?
C13 H13 0.95 . ?
C14 C15 1.384(2) . ?
C14 H14 0.95 . ?
C15 N2 1.3394(18) . ?
C15 H15 0.95 . ?
C16 N1 1.4868(18) . ?
C16 C17 1.509(2) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N3 1.3346(17) . ?
C17 C18 1.385(2) . ?
C18 C19 1.383(2) . ?
C18 H18 0.95 . ?
C19 C20 1.383(2) . ?
C19 H19 0.95 . ?
C20 C21 1.376(2) . ?
C20 H20 0.95 . ?
C21 N3 1.3445(18) . ?
C21 H21 0.95 . ?
C22 N1 1.4845(18) . ?
C22 C23 1.509(2) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 N4 1.3365(18) . ?
C23 C24 1.386(2) . ?
C24 C25 1.382(2) . ?
C24 H24 0.95 . ?
C25 C26 1.380(2) . ?
C25 H25 0.95 . ?
C26 C27 1.380(2) . ?
C26 H26 0.95 . ?
C27 N4 1.3392(18) . ?
C27 H27 0.95 . ?
C28 C29 1.397(2) . ?
C28 C33 1.413(2) . ?
C28 B1 1.654(2) . ?
C29 C30 1.398(2) . ?
C29 H29 0.95 . ?
C30 C31 1.384(3) . ?
C30 H30 0.95 . ?
C31 C32 1.376(3) . ?
C31 H31 0.95 . ?
C32 C33 1.393(2) . ?
C32 H32 0.95 . ?
C33 H33 0.95 . ?
C34 C39 1.403(2) . ?
C34 C35 1.406(2) . ?
C34 B1 1.648(2) . ?
C35 C36 1.389(2) . ?
C35 H35 0.95 . ?
C36 C37 1.386(3) . ?
C36 H36 0.95 . ?
C37 C38 1.381(3) . ?
C37 H37 0.95 . ?
C38 C39 1.390(2) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C41 1.3956(19) . ?
C40 C45 1.4068(19) . ?
C40 B1 1.646(2) . ?
C41 C42 1.396(2) . ?
C41 H41 0.95 . ?
C42 C43 1.381(2) . ?
C42 H42 0.95 . ?
C43 C44 1.379(3) . ?
C43 H43 0.95 . ?
C44 C45 1.394(2) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 C47 1.400(2) . ?
C46 C51 1.401(2) . ?
C46 B1 1.639(2) . ?
C47 C48 1.392(2) . ?
C47 H47 0.95 . ?
C48 C49 1.385(2) . ?
C48 H48 0.95 . ?
C49 C50 1.380(2) . ?
C49 H49 0.95 . ?
C50 C51 1.393(2) . ?
C50 H50 0.95 . ?
C51 H51 0.95 . ?
O3 C52 1.232(4) . ?
N5 C52 1.325(4) . ?
N5 C53 1.438(3) . ?
N5 C54 1.466(4) . ?
C52 H52 0.95 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
O13 C152 1.212(15) . ?
N15 C152 1.353(15) . ?
N15 C153 1.454(15) . ?
N15 C154 1.462(15) . ?
C152 H152 0.95 . ?
C153 H15A 0.98 . ?
C153 H15B 0.98 . ?
C153 H15C 0.98 . ?
C154 H15D 0.98 . ?
C154 H15E 0.98 . ?
C154 H15F 0.98 . ?
O4 C55 1.224(3) . ?
N6 C55 1.341(3) . ?
N6 C56 1.445(3) . ?
N6 C57 1.457(3) . ?
C55 H55 0.95 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
O14 C155 1.219(14) . ?
N16 C155 1.310(14) . ?
N16 C157 1.456(14) . ?
N16 C156 1.467(14) . ?
C155 H155 0.95 . ?
C156 H15G 0.98 . ?
C156 H15H 0.98 . ?
C156 H15I 0.98 . ?
C157 H15J 0.98 . ?
C157 H15K 0.98 . ?
C157 H15L 0.98 . ?
Ga1 O1 1.8542(9) . ?
Ga1 O2 1.8966(10) 2_565 ?
Ga1 N3 2.0713(12) . ?
Ga1 N2 2.0737(12) . ?
Ga1 N4 2.0879(12) . ?
Ga1 N1 2.1467(11) . ?
O2 Ga1 1.8966(10) 2_565 ?

_cod_database_fobs_code 2312845
