#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:28:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573750
loop_
_publ_author_name
'Riu, Martin-Louis Y'
'Shan, Jing-Ran'
'Houk, K. N.'
'Nava, Matthew'
_publ_section_title
;
 Metal-ligand cooperativity enables zero-valent metal transfer.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              3888
_journal_page_last               3894
_journal_paper_doi               10.1039/d4sc07938h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C31 H62 Ga N3 O4'
_chemical_formula_weight         610.55
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-10 deposited with the CCDC.	2025-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                118.4250(10)
_cell_angle_beta                 91.2110(10)
_cell_angle_gamma                90.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7627(4)
_cell_length_b                   12.4302(5)
_cell_length_c                   12.9451(5)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.29
_cell_measurement_theta_min      3.76
_cell_volume                     1664.01(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49209
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.282
_diffrn_reflns_theta_min         3.759
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Herbst-Irmer et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   0.7536
_exptl_transmission_factor_min   0.6763
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+1.2961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6003
_reflns_number_total             6313
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07938h2.cif
_cod_data_source_block           Nava2306
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573748--1573752.cif.
;
_cod_database_code               1573750
_shelx_shelxl_version_number     2018/3
_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   0.582
_shelx_estimated_absorpt_t_max   0.777
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.65069(2) 0.66461(2) 0.30746(2) 0.01535(7) Uani 1 1 d . . . . .
O1 O 0.66754(10) 0.71319(10) 0.19675(10) 0.0193(2) Uani 1 1 d . . . . .
O2 O 0.65004(9) 0.50632(10) 0.27794(10) 0.0180(2) Uani 1 1 d . . . . .
O3 O 0.67762(10) 0.78586(10) 0.45688(10) 0.0184(2) Uani 1 1 d . . . . .
O4 O 0.47642(9) 0.66860(10) 0.30032(10) 0.0192(2) Uani 1 1 d . . . . .
N1 N 0.77018(11) 0.78738(12) 0.21352(12) 0.0175(3) Uani 1 1 d . . . . .
N2 N 0.72022(11) 0.41637(12) 0.18575(12) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.74228(11) 0.74702(12) 0.53052(12) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.73265(14) 0.90920(15) 0.22996(15) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.67811(15) 0.97557(16) 0.35057(15) 0.0221(3) Uani 1 1 d . . . . .
H2A H 0.663874 1.060737 0.370110 0.033 Uiso 1 1 calc R U . . .
H2B H 0.729540 0.973581 0.410165 0.033 Uiso 1 1 calc R U . . .
H2C H 0.606020 0.934837 0.348549 0.033 Uiso 1 1 calc R U . . .
C3 C 0.64609(15) 0.90519(16) 0.13754(16) 0.0242(4) Uani 1 1 d . . . . .
H3A H 0.684217 0.880223 0.063092 0.036 Uiso 1 1 calc R U . . .
H3B H 0.613668 0.986527 0.164673 0.036 Uiso 1 1 calc R U . . .
H3C H 0.585178 0.846264 0.125911 0.036 Uiso 1 1 calc R U . . .
C4 C 0.83988(15) 0.98225(15) 0.23481(15) 0.0217(3) Uani 1 1 d . . . . .
H4A H 0.816838 1.061146 0.239884 0.026 Uiso 1 1 calc R U . . .
H4B H 0.884658 1.000584 0.307070 0.026 Uiso 1 1 calc R U . . .
C5 C 0.91491(16) 0.91603(16) 0.12948(17) 0.0260(4) Uani 1 1 d . . . . .
H5A H 0.983883 0.965842 0.138482 0.031 Uiso 1 1 calc R U . . .
H5B H 0.873286 0.901910 0.056727 0.031 Uiso 1 1 calc R U . . .
C6 C 0.94783(15) 0.79457(16) 0.12237(16) 0.0254(4) Uani 1 1 d . . . . .
H6A H 0.994017 0.810675 0.193226 0.030 Uiso 1 1 calc R U . . .
H6B H 0.995786 0.749604 0.053122 0.030 Uiso 1 1 calc R U . . .
C7 C 0.84543(15) 0.71376(15) 0.11290(15) 0.0210(3) Uani 1 1 d . . . . .
C8 C 0.78719(17) 0.65939(16) -0.00990(15) 0.0272(4) Uani 1 1 d . . . . .
H8A H 0.781419 0.722767 -0.034246 0.041 Uiso 1 1 calc R U . . .
H8B H 0.710872 0.629345 -0.006919 0.041 Uiso 1 1 calc R U . . .
H8C H 0.832308 0.591516 -0.066509 0.041 Uiso 1 1 calc R U . . .
C9 C 0.88936(16) 0.60882(16) 0.13227(16) 0.0255(4) Uani 1 1 d . . . . .
H9A H 0.826149 0.553193 0.123038 0.038 Uiso 1 1 calc R U . . .
H9B H 0.922806 0.642000 0.211699 0.038 Uiso 1 1 calc R U . . .
H9C H 0.947282 0.564056 0.074491 0.038 Uiso 1 1 calc R U . . .
C10 C 0.64201(14) 0.33290(15) 0.08724(14) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.54407(14) 0.27605(16) 0.12314(15) 0.0217(3) Uani 1 1 d . . . . .
H11A H 0.479403 0.257877 0.068093 0.033 Uiso 1 1 calc R U . . .
H11B H 0.520808 0.333838 0.202714 0.033 Uiso 1 1 calc R U . . .
H11C H 0.569704 0.200284 0.121443 0.033 Uiso 1 1 calc R U . . .
C12 C 0.59174(15) 0.40814(16) 0.03228(15) 0.0219(3) Uani 1 1 d . . . . .
H12A H 0.653478 0.446794 0.011485 0.033 Uiso 1 1 calc R U . . .
H12B H 0.542627 0.471456 0.088810 0.033 Uiso 1 1 calc R U . . .
H12C H 0.546970 0.354286 -0.038597 0.033 Uiso 1 1 calc R U . . .
C13 C 0.71557(15) 0.23294(15) -0.00552(15) 0.0228(4) Uani 1 1 d . . . . .
H13A H 0.665465 0.173126 -0.069751 0.027 Uiso 1 1 calc R U . . .
H13B H 0.766501 0.270733 -0.039528 0.027 Uiso 1 1 calc R U . . .
C14 C 0.78723(16) 0.16569(16) 0.04424(16) 0.0244(4) Uani 1 1 d . . . . .
H14A H 0.836119 0.105661 -0.017508 0.029 Uiso 1 1 calc R U . . .
H14B H 0.737186 0.120897 0.071800 0.029 Uiso 1 1 calc R U . . .
C15 C 0.86067(14) 0.25855(16) 0.14626(15) 0.0219(4) Uani 1 1 d . . . . .
H15A H 0.915720 0.296113 0.115628 0.026 Uiso 1 1 calc R U . . .
H15B H 0.904615 0.215173 0.180857 0.026 Uiso 1 1 calc R U . . .
C16 C 0.79281(14) 0.36045(15) 0.24334(15) 0.0180(3) Uani 1 1 d . . . . .
C17 C 0.72958(15) 0.31227(16) 0.31616(15) 0.0213(3) Uani 1 1 d . . . . .
H17A H 0.687084 0.237462 0.263289 0.032 Uiso 1 1 calc R U . . .
H17B H 0.676689 0.374367 0.368057 0.032 Uiso 1 1 calc R U . . .
H17C H 0.784668 0.294297 0.363538 0.032 Uiso 1 1 calc R U . . .
C18 C 0.87647(14) 0.46015(16) 0.32648(15) 0.0226(4) Uani 1 1 d . . . . .
H18A H 0.917875 0.493172 0.282632 0.034 Uiso 1 1 calc R U . . .
H18B H 0.930518 0.425178 0.360588 0.034 Uiso 1 1 calc R U . . .
H18C H 0.834578 0.525941 0.389453 0.034 Uiso 1 1 calc R U . . .
C19 C 0.66391(14) 0.74772(15) 0.61967(14) 0.0183(3) Uani 1 1 d . . . . .
C20 C 0.60197(15) 0.86845(16) 0.69428(16) 0.0244(4) Uani 1 1 d . . . . .
H20A H 0.575037 0.902332 0.643719 0.037 Uiso 1 1 calc R U . . .
H20B H 0.654477 0.926962 0.754914 0.037 Uiso 1 1 calc R U . . .
H20C H 0.536973 0.852898 0.731684 0.037 Uiso 1 1 calc R U . . .
C21 C 0.57301(14) 0.64889(16) 0.55269(15) 0.0217(3) Uani 1 1 d . . . . .
H21A H 0.518695 0.678562 0.513883 0.033 Uiso 1 1 calc R U . . .
H21B H 0.532871 0.630007 0.607810 0.033 Uiso 1 1 calc R U . . .
H21C H 0.609275 0.574862 0.493491 0.033 Uiso 1 1 calc R U . . .
C22 C 0.73406(14) 0.70883(16) 0.69753(15) 0.0211(3) Uani 1 1 d . . . . .
H22A H 0.685894 0.713535 0.761310 0.025 Uiso 1 1 calc R U . . .
H22B H 0.756754 0.622584 0.649780 0.025 Uiso 1 1 calc R U . . .
C23 C 0.84031(15) 0.78782(17) 0.75158(16) 0.0244(4) Uani 1 1 d . . . . .
H23A H 0.885186 0.755800 0.796326 0.029 Uiso 1 1 calc R U . . .
H23B H 0.818563 0.872800 0.806379 0.029 Uiso 1 1 calc R U . . .
C24 C 0.91126(14) 0.78598(16) 0.65372(16) 0.0217(4) Uani 1 1 d . . . . .
H24A H 0.938671 0.701858 0.604302 0.026 Uiso 1 1 calc R U . . .
H24B H 0.978715 0.840045 0.689150 0.026 Uiso 1 1 calc R U . . .
C25 C 0.84591(14) 0.82750(15) 0.57523(15) 0.0182(3) Uani 1 1 d . . . . .
C26 C 0.82371(15) 0.96588(15) 0.63971(16) 0.0231(4) Uani 1 1 d . . . . .
H26A H 0.892133 1.010305 0.638408 0.035 Uiso 1 1 calc R U . . .
H26B H 0.804451 0.991158 0.721318 0.035 Uiso 1 1 calc R U . . .
H26C H 0.760397 0.984287 0.600479 0.035 Uiso 1 1 calc R U . . .
C27 C 0.91879(14) 0.80023(16) 0.46929(15) 0.0222(4) Uani 1 1 d . . . . .
H27A H 0.932525 0.712134 0.425409 0.033 Uiso 1 1 calc R U . . .
H27B H 0.991616 0.844441 0.496433 0.033 Uiso 1 1 calc R U . . .
H27C H 0.878938 0.826632 0.418141 0.033 Uiso 1 1 calc R U . . .
C28 C 0.39866(14) 0.57189(15) 0.29109(16) 0.0220(4) Uani 1 1 d . . . . .
H28A H 0.431228 0.528578 0.331959 0.026 Uiso 1 1 calc R U . . .
H28B H 0.382590 0.511791 0.207803 0.026 Uiso 1 1 calc R U . . .
C29 C 0.29222(16) 0.63834(17) 0.34964(18) 0.0281(4) Uani 1 1 d . . . . .
H29A H 0.297529 0.670229 0.435763 0.034 Uiso 1 1 calc R U . . .
H29B H 0.224123 0.584522 0.317742 0.034 Uiso 1 1 calc R U . . .
C30 C 0.28937(16) 0.74177(19) 0.3185(2) 0.0342(5) Uani 1 1 d . . . . .
H30A H 0.259383 0.712882 0.237408 0.041 Uiso 1 1 calc R U . . .
H30B H 0.242315 0.810083 0.373793 0.041 Uiso 1 1 calc R U . . .
C31 C 0.41323(15) 0.77992(16) 0.32991(18) 0.0259(4) Uani 1 1 d . . . . .
H31A H 0.430454 0.812024 0.275053 0.031 Uiso 1 1 calc R U . . .
H31B H 0.432412 0.843785 0.411076 0.031 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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 Ga1 O2 124.60(5) . . ?
O1 Ga1 O3 113.70(5) . . ?
O2 Ga1 O3 119.28(5) . . ?
O1 Ga1 O4 93.73(5) . . ?
O2 Ga1 O4 92.31(5) . . ?
O3 Ga1 O4 99.89(5) . . ?
N1 O1 Ga1 114.08(9) . . ?
N2 O2 Ga1 120.32(9) . . ?
N3 O3 Ga1 113.96(8) . . ?
C31 O4 C28 109.83(12) . . ?
C31 O4 Ga1 123.03(10) . . ?
C28 O4 Ga1 125.89(9) . . ?
O1 N1 C1 107.33(11) . . ?
O1 N1 C7 106.93(12) . . ?
C1 N1 C7 117.81(13) . . ?
O2 N2 C10 107.41(11) . . ?
O2 N2 C16 106.13(11) . . ?
C10 N2 C16 117.45(12) . . ?
O3 N3 C19 107.55(11) . . ?
O3 N3 C25 107.08(11) . . ?
C19 N3 C25 117.13(12) . . ?
N1 C1 C2 107.18(13) . . ?
N1 C1 C4 107.39(13) . . ?
C2 C1 C4 107.40(14) . . ?
N1 C1 C3 115.36(14) . . ?
C2 C1 C3 108.05(14) . . ?
C4 C1 C3 111.12(14) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C1 113.53(14) . . ?
C5 C4 H4A 108.9 . . ?
C1 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C1 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 107.96(14) . . ?
C4 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.4 . . ?
C5 C6 C7 113.40(15) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N1 C7 C9 106.21(13) . . ?
N1 C7 C6 107.66(13) . . ?
C9 C7 C6 107.54(15) . . ?
N1 C7 C8 115.19(14) . . ?
C9 C7 C8 108.72(14) . . ?
C6 C7 C8 111.17(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C12 106.95(13) . . ?
N2 C10 C13 107.12(13) . . ?
C12 C10 C13 107.57(14) . . ?
N2 C10 C11 115.03(13) . . ?
C12 C10 C11 108.94(14) . . ?
C13 C10 C11 110.92(14) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 112.93(14) . . ?
C14 C13 H13A 109.0 . . ?
C10 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C10 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 108.87(14) . . ?
C13 C14 H14A 109.9 . . ?
C15 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C15 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C14 C15 C16 113.85(14) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N2 C16 C18 106.80(13) . . ?
N2 C16 C15 107.06(13) . . ?
C18 C16 C15 108.32(14) . . ?
N2 C16 C17 115.85(13) . . ?
C18 C16 C17 107.50(14) . . ?
C15 C16 C17 111.03(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C21 106.80(13) . . ?
N3 C19 C22 106.72(13) . . ?
C21 C19 C22 108.17(14) . . ?
N3 C19 C20 116.15(14) . . ?
C21 C19 C20 107.46(14) . . ?
C22 C19 C20 111.22(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 112.96(14) . . ?
C23 C22 H22A 109.0 . . ?
C19 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C19 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 108.95(14) . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 113.44(14) . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 C27 107.36(13) . . ?
N3 C25 C24 105.96(13) . . ?
C27 C25 C24 108.03(14) . . ?
N3 C25 C26 115.53(13) . . ?
C27 C25 C26 107.83(14) . . ?
C24 C25 C26 111.83(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 C29 104.46(13) . . ?
O4 C28 H28A 110.9 . . ?
C29 C28 H28A 110.9 . . ?
O4 C28 H28B 110.9 . . ?
C29 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C28 C29 C30 102.27(15) . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
C30 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C31 C30 C29 102.80(15) . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30B 111.2 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
O4 C31 C30 104.90(14) . . ?
O4 C31 H31A 110.8 . . ?
C30 C31 H31A 110.8 . . ?
O4 C31 H31B 110.8 . . ?
C30 C31 H31B 110.8 . . ?
H31A C31 H31B 108.8 . . ?
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
Ga1 O1 1.8147(11) . ?
Ga1 O2 1.8169(11) . ?
Ga1 O3 1.8193(11) . ?
Ga1 O4 2.0518(11) . ?
O1 N1 1.4657(17) . ?
O2 N2 1.4601(16) . ?
O3 N3 1.4592(16) . ?
O4 C31 1.458(2) . ?
O4 C28 1.4660(19) . ?
N1 C1 1.495(2) . ?
N1 C7 1.495(2) . ?
N2 C10 1.495(2) . ?
N2 C16 1.496(2) . ?
N3 C19 1.489(2) . ?
N3 C25 1.495(2) . ?
C1 C2 1.532(2) . ?
C1 C4 1.535(2) . ?
C1 C3 1.537(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.517(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.530(2) . ?
C7 C8 1.543(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.533(2) . ?
C10 C13 1.537(2) . ?
C10 C11 1.541(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.522(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.534(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.530(2) . ?
C16 C17 1.538(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.531(2) . ?
C19 C22 1.537(2) . ?
C19 C20 1.540(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.523(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.523(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.536(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.529(2) . ?
C25 C26 1.539(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.508(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.513(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
