#------------------------------------------------------------------------------
#$Date: 2023-11-14 01:54:33 +0200 (Tue, 14 Nov 2023) $
#$Revision: 287571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/44/7714457.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_7714457
loop_
_publ_author_name
'Puthiyaveetil, Sruthi S.'
'Kassymbek, Aishabibi'
'Dmitrienko, Anton'
'Pilkington, Melanie'
'Nikonov, Georgii I.'
_publ_section_title
;
 1,3-C-H bond activation on a transient gallium(I)/isocyanate adduct.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt03367h
_journal_year                    2023
_chemical_formula_sum            'C38 H52 Ga N3 O2 S'
_chemical_formula_weight         684.60
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-21 deposited with the CCDC.	2023-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.397(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1241(7)
_cell_length_b                   19.7684(12)
_cell_length_c                   15.2234(9)
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.23
_cell_volume                     3637.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77126
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.461
_diffrn_reflns_theta_min         1.691
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         9091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0244P)²+5.0382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7517
_reflns_number_total             9091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03367h2.cif
_cod_data_source_block           SS11_0m_a_pl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714457
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.22262(2) 0.22498(2) 0.58395(2) 0.01613(7) Uani 1 1 d . . . . .
N1 N 0.29740(15) 0.14857(9) 0.53275(12) 0.0182(4) Uani 1 1 d . . . . .
N2 N 0.07315(15) 0.18634(9) 0.56451(12) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.26087(16) 0.36307(10) 0.52240(12) 0.0211(4) Uani 1 1 d . . . . .
H3 H 0.278556 0.366906 0.579330 0.025 Uiso 1 1 calc R U . . .
O1 O 0.3481(2) 0.35192(11) 0.69910(14) 0.0532(6) Uani 1 1 d . . . . .
O2 O 0.18985(15) 0.28927(9) 0.41807(11) 0.0287(4) Uani 1 1 d . . . . .
S1 S 0.34630(6) 0.29362(4) 0.76197(4) 0.03339(16) Uani 1 1 d . . . . .
C1 C 0.24549(19) 0.11669(12) 0.46405(15) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.13121(19) 0.12003(12) 0.44365(15) 0.0220(5) Uani 1 1 d . . . . .
H2 H 0.105088 0.101949 0.388086 0.026 Uiso 1 1 calc R U . . .
C3 C 0.05032(18) 0.14670(11) 0.49485(14) 0.0194(4) Uani 1 1 d . . . . .
C4 C -0.06843(19) 0.12794(13) 0.46889(16) 0.0267(5) Uani 1 1 d . . . . .
H4A H -0.099417 0.104011 0.517726 0.040 Uiso 1 1 calc R U . . .
H4B H -0.071490 0.098545 0.416919 0.040 Uiso 1 1 calc R U . . .
H4C H -0.111462 0.169072 0.455171 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3118(2) 0.07446(15) 0.40432(19) 0.0370(7) Uani 1 1 d . . . . .
H5A H 0.344679 0.103907 0.361586 0.056 Uiso 1 1 calc R U . . .
H5B H 0.263164 0.041376 0.372970 0.056 Uiso 1 1 calc R U . . .
H5C H 0.370691 0.050692 0.439653 0.056 Uiso 1 1 calc R U . . .
C6 C 0.41019(19) 0.13239(12) 0.56236(15) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.4294(2) 0.08298(12) 0.62901(17) 0.0264(5) Uani 1 1 d . . . . .
C8 C 0.5386(2) 0.07183(14) 0.66189(18) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.553389 0.038858 0.706645 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6252(2) 0.10737(15) 0.6311(2) 0.0358(6) Uani 1 1 d . . . . .
H9 H 0.698635 0.099106 0.655010 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6056(2) 0.15466(14) 0.56610(19) 0.0335(6) Uani 1 1 d . . . . .
H10 H 0.666104 0.178734 0.545127 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4981(2) 0.16830(12) 0.52980(17) 0.0261(5) Uani 1 1 d . . . . .
C12 C 0.4812(2) 0.22192(14) 0.45847(18) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.400850 0.222744 0.437907 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5127(2) 0.29191(15) 0.4952(2) 0.0415(7) Uani 1 1 d . . . . .
H13A H 0.471863 0.301021 0.547088 0.062 Uiso 1 1 calc R U . . .
H13B H 0.494107 0.326302 0.450155 0.062 Uiso 1 1 calc R U . . .
H13C H 0.592338 0.293250 0.512050 0.062 Uiso 1 1 calc R U . . .
C14 C 0.5472(2) 0.20476(17) 0.3788(2) 0.0426(7) Uani 1 1 d . . . . .
H14A H 0.626285 0.202902 0.397701 0.064 Uiso 1 1 calc R U . . .
H14B H 0.534247 0.239695 0.333543 0.064 Uiso 1 1 calc R U . . .
H14C H 0.523147 0.160786 0.354627 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3368(2) 0.04120(15) 0.6634(2) 0.0387(7) Uani 1 1 d . . . . .
H15 H 0.267664 0.068894 0.656637 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3567(4) 0.0226(2) 0.7602(2) 0.0679(11) Uani 1 1 d . . . . .
H16A H 0.419843 -0.008345 0.767988 0.102 Uiso 1 1 calc R U . . .
H16B H 0.290675 0.000568 0.780019 0.102 Uiso 1 1 calc R U . . .
H16C H 0.372589 0.063704 0.794928 0.102 Uiso 1 1 calc R U . . .
C17 C 0.3168(4) -0.0226(2) 0.6097(3) 0.0773(13) Uani 1 1 d . . . . .
H17A H 0.295767 -0.010585 0.548229 0.116 Uiso 1 1 calc R U . . .
H17B H 0.257140 -0.048758 0.633352 0.116 Uiso 1 1 calc R U . . .
H17C H 0.384573 -0.049806 0.612679 0.116 Uiso 1 1 calc R U . . .
C18 C -0.01320(17) 0.20305(12) 0.62134(14) 0.0185(4) Uani 1 1 d . . . . .
C19 C -0.03255(19) 0.15901(12) 0.69131(15) 0.0221(5) Uani 1 1 d . . . . .
C20 C -0.1177(2) 0.17509(14) 0.74439(16) 0.0294(6) Uani 1 1 d . . . . .
H20 H -0.133011 0.145426 0.791024 0.035 Uiso 1 1 calc R U . . .
C21 C -0.1805(2) 0.23326(15) 0.73076(17) 0.0316(6) Uani 1 1 d . . . . .
H21 H -0.238482 0.243136 0.767334 0.038 Uiso 1 1 calc R U . . .
C22 C -0.1578(2) 0.27671(14) 0.66340(17) 0.0299(5) Uani 1 1 d . . . . .
H22 H -0.199802 0.317079 0.654979 0.036 Uiso 1 1 calc R U . . .
C23 C -0.07469(19) 0.26281(12) 0.60737(15) 0.0226(5) Uani 1 1 d . . . . .
C24 C -0.0525(2) 0.31293(13) 0.53496(18) 0.0295(6) Uani 1 1 d . . . . .
H24 H 0.006016 0.293272 0.499763 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0090(3) 0.37988(15) 0.5740(2) 0.0462(8) Uani 1 1 d . . . . .
H25A H -0.066392 0.401305 0.606506 0.069 Uiso 1 1 calc R U . . .
H25B H 0.010693 0.409915 0.526483 0.069 Uiso 1 1 calc R U . . .
H25C H 0.056595 0.371348 0.614222 0.069 Uiso 1 1 calc R U . . .
C26 C -0.1559(2) 0.32528(16) 0.4722(2) 0.0409(7) Uani 1 1 d . . . . .
H26A H -0.184483 0.281897 0.449046 0.061 Uiso 1 1 calc R U . . .
H26B H -0.136594 0.354056 0.423253 0.061 Uiso 1 1 calc R U . . .
H26C H -0.212723 0.347744 0.504216 0.061 Uiso 1 1 calc R U . . .
C27 C 0.0368(2) 0.09603(13) 0.70999(16) 0.0285(5) Uani 1 1 d . . . . .
H27 H 0.104568 0.100173 0.676788 0.034 Uiso 1 1 calc R U . . .
C28 C -0.0231(3) 0.03145(15) 0.6791(2) 0.0475(8) Uani 1 1 d . . . . .
H28A H -0.093654 0.028333 0.706238 0.071 Uiso 1 1 calc R U . . .
H28B H 0.022826 -0.007854 0.696386 0.071 Uiso 1 1 calc R U . . .
H28C H -0.036972 0.032376 0.614843 0.071 Uiso 1 1 calc R U . . .
C29 C 0.0746(3) 0.08877(15) 0.80771(19) 0.0411(7) Uani 1 1 d . . . . .
H29A H 0.112591 0.130210 0.828460 0.062 Uiso 1 1 calc R U . . .
H29B H 0.125384 0.050303 0.815796 0.062 Uiso 1 1 calc R U . . .
H29C H 0.010133 0.081144 0.841495 0.062 Uiso 1 1 calc R U . . .
C30 C 0.22390(18) 0.30092(12) 0.49474(15) 0.0194(4) Uani 1 1 d . . . . .
C31 C 0.27465(19) 0.42196(12) 0.47237(15) 0.0215(5) Uani 1 1 d . . . . .
C32 C 0.2229(2) 0.43279(12) 0.38831(16) 0.0248(5) Uani 1 1 d . . . . .
H32 H 0.173683 0.399933 0.361887 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2442(2) 0.49210(13) 0.34398(18) 0.0304(6) Uani 1 1 d . . . . .
H33 H 0.209052 0.499363 0.286819 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3151(2) 0.54087(13) 0.38067(18) 0.0301(6) Uani 1 1 d . . . . .
H34 H 0.330225 0.580679 0.348759 0.036 Uiso 1 1 calc R U . . .
C35 C 0.3637(2) 0.53059(13) 0.46484(19) 0.0345(6) Uani 1 1 d . . . . .
H35 H 0.410816 0.564258 0.491812 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3441(2) 0.47186(13) 0.50979(17) 0.0307(6) Uani 1 1 d . . . . .
H36 H 0.378660 0.465336 0.567304 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2552(2) 0.23062(14) 0.71463(15) 0.0296(6) Uani 1 1 d . . . . .
H37A H 0.183495 0.236237 0.740858 0.036 Uiso 1 1 calc R U . . .
H37B H 0.285178 0.186155 0.734552 0.036 Uiso 1 1 calc R U . . .
C38 C 0.4749(3) 0.25095(19) 0.7566(2) 0.0511(8) Uani 1 1 d . . . . .
H38A H 0.482161 0.235436 0.696164 0.077 Uiso 1 1 calc R U . . .
H38B H 0.477735 0.211952 0.796435 0.077 Uiso 1 1 calc R U . . .
H38C H 0.535661 0.281989 0.774207 0.077 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 0.0033 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'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 Ga1 N2 95.17(8) . . ?
N1 Ga1 C37 112.17(10) . . ?
N2 Ga1 C37 106.28(9) . . ?
N1 Ga1 C30 106.13(8) . . ?
N2 Ga1 C30 103.96(8) . . ?
C37 Ga1 C30 127.89(10) . . ?
C1 N1 C6 121.21(19) . . ?
C1 N1 Ga1 118.13(15) . . ?
C6 N1 Ga1 120.29(14) . . ?
C3 N2 C18 119.69(18) . . ?
C3 N2 Ga1 118.78(15) . . ?
C18 N2 Ga1 121.45(14) . . ?
C30 N3 C31 128.89(19) . . ?
C30 N3 H3 115.6 . . ?
C31 N3 H3 115.6 . . ?
O1 S1 C38 106.23(17) . . ?
O1 S1 C37 108.55(12) . . ?
C38 S1 C37 99.71(15) . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 C5 119.4(2) . . ?
C2 C1 C5 117.2(2) . . ?
C1 C2 C3 128.2(2) . . ?
C1 C2 H2 115.9 . . ?
C3 C2 H2 115.9 . . ?
N2 C3 C2 123.6(2) . . ?
N2 C3 C4 119.3(2) . . ?
C2 C3 C4 117.1(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.0(2) . . ?
C11 C6 N1 120.3(2) . . ?
C7 C6 N1 118.5(2) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C15 119.7(2) . . ?
C6 C7 C15 122.5(2) . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C12 119.1(2) . . ?
C6 C11 C12 122.7(2) . . ?
C11 C12 C13 110.7(2) . . ?
C11 C12 C14 111.0(2) . . ?
C13 C12 C14 110.9(2) . . ?
C11 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 109.3(3) . . ?
C17 C15 C7 111.0(3) . . ?
C16 C15 C7 113.5(3) . . ?
C17 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C7 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.1(2) . . ?
C23 C18 N2 120.1(2) . . ?
C19 C18 N2 118.8(2) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C27 120.2(2) . . ?
C18 C19 C27 121.8(2) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.3(2) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.7(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 118.2(2) . . ?
C22 C23 C24 119.4(2) . . ?
C18 C23 C24 122.4(2) . . ?
C23 C24 C25 110.9(2) . . ?
C23 C24 C26 111.9(2) . . ?
C25 C24 C26 110.2(2) . . ?
C23 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C28 112.6(2) . . ?
C19 C27 C29 112.3(2) . . ?
C28 C27 C29 108.7(2) . . ?
C19 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 N3 122.7(2) . . ?
O2 C30 Ga1 118.58(17) . . ?
N3 C30 Ga1 118.70(16) . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 N3 117.3(2) . . ?
C32 C31 N3 123.9(2) . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C34 C33 C32 121.8(2) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.7(2) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 121.1(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
S1 C37 Ga1 120.69(14) . . ?
S1 C37 H37A 107.2 . . ?
Ga1 C37 H37A 107.2 . . ?
S1 C37 H37B 107.2 . . ?
Ga1 C37 H37B 107.2 . . ?
H37A C37 H37B 106.8 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 N1 1.9543(18) . ?
Ga1 N2 1.9678(18) . ?
Ga1 C37 2.001(2) . ?
Ga1 C30 2.025(2) . ?
N1 C1 1.336(3) . ?
N1 C6 1.443(3) . ?
N2 C3 1.331(3) . ?
N2 C18 1.447(3) . ?
N3 C30 1.363(3) . ?
N3 C31 1.408(3) . ?
N3 H3 0.8800 . ?
O1 S1 1.499(2) . ?
O2 C30 1.230(3) . ?
S1 C38 1.780(3) . ?
S1 C37 1.780(3) . ?
C1 C2 1.398(3) . ?
C1 C5 1.511(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.510(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.402(3) . ?
C6 C7 1.415(3) . ?
C7 C8 1.397(3) . ?
C7 C15 1.518(4) . ?
C8 C9 1.375(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.520(4) . ?
C12 C13 1.530(4) . ?
C12 C14 1.541(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.513(5) . ?
C15 C16 1.519(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.404(3) . ?
C18 C19 1.409(3) . ?
C19 C20 1.396(3) . ?
C19 C27 1.517(3) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.521(3) . ?
C24 C25 1.528(4) . ?
C24 C26 1.537(4) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(4) . ?
C27 C29 1.529(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C36 1.390(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.387(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C1 C2 166.5(2) . . . . ?
Ga1 N1 C1 C2 -20.4(3) . . . . ?
C6 N1 C1 C5 -13.5(3) . . . . ?
Ga1 N1 C1 C5 159.6(2) . . . . ?
N1 C1 C2 C3 -10.4(4) . . . . ?
C5 C1 C2 C3 169.5(3) . . . . ?
C18 N2 C3 C2 -170.5(2) . . . . ?
Ga1 N2 C3 C2 12.8(3) . . . . ?
C18 N2 C3 C4 8.6(3) . . . . ?
Ga1 N2 C3 C4 -168.05(16) . . . . ?
C1 C2 C3 N2 14.8(4) . . . . ?
C1 C2 C3 C4 -164.3(2) . . . . ?
C1 N1 C6 C11 92.0(3) . . . . ?
Ga1 N1 C6 C11 -81.0(2) . . . . ?
C1 N1 C6 C7 -92.3(3) . . . . ?
Ga1 N1 C6 C7 94.7(2) . . . . ?
C11 C6 C7 C8 0.7(4) . . . . ?
N1 C6 C7 C8 -175.0(2) . . . . ?
C11 C6 C7 C15 -177.6(2) . . . . ?
N1 C6 C7 C15 6.7(4) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
C15 C7 C8 C9 178.4(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C6 0.4(4) . . . . ?
C9 C10 C11 C12 179.3(3) . . . . ?
C7 C6 C11 C10 -1.0(4) . . . . ?
N1 C6 C11 C10 174.6(2) . . . . ?
C7 C6 C11 C12 -179.8(2) . . . . ?
N1 C6 C11 C12 -4.2(4) . . . . ?
C10 C11 C12 C13 -65.4(3) . . . . ?
C6 C11 C12 C13 113.4(3) . . . . ?
C10 C11 C12 C14 58.2(3) . . . . ?
C6 C11 C12 C14 -123.0(3) . . . . ?
C8 C7 C15 C17 -89.5(3) . . . . ?
C6 C7 C15 C17 88.8(3) . . . . ?
C8 C7 C15 C16 34.1(4) . . . . ?
C6 C7 C15 C16 -147.6(3) . . . . ?
C3 N2 C18 C23 -93.9(3) . . . . ?
Ga1 N2 C18 C23 82.7(2) . . . . ?
C3 N2 C18 C19 87.3(3) . . . . ?
Ga1 N2 C18 C19 -96.1(2) . . . . ?
C23 C18 C19 C20 2.5(3) . . . . ?
N2 C18 C19 C20 -178.7(2) . . . . ?
C23 C18 C19 C27 -177.0(2) . . . . ?
N2 C18 C19 C27 1.9(3) . . . . ?
C18 C19 C20 C21 -1.4(4) . . . . ?
C27 C19 C20 C21 178.1(2) . . . . ?
C19 C20 C21 C22 -0.5(4) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C21 C22 C23 C18 -0.4(4) . . . . ?
C21 C22 C23 C24 -179.3(2) . . . . ?
C19 C18 C23 C22 -1.6(3) . . . . ?
N2 C18 C23 C22 179.5(2) . . . . ?
C19 C18 C23 C24 177.3(2) . . . . ?
N2 C18 C23 C24 -1.6(3) . . . . ?
C22 C23 C24 C25 65.4(3) . . . . ?
C18 C23 C24 C25 -113.5(3) . . . . ?
C22 C23 C24 C26 -58.1(3) . . . . ?
C18 C23 C24 C26 123.0(3) . . . . ?
C20 C19 C27 C28 76.9(3) . . . . ?
C18 C19 C27 C28 -103.6(3) . . . . ?
C20 C19 C27 C29 -46.3(3) . . . . ?
C18 C19 C27 C29 133.2(2) . . . . ?
C31 N3 C30 O2 -4.6(4) . . . . ?
C31 N3 C30 Ga1 176.43(18) . . . . ?
C30 N3 C31 C36 -160.6(2) . . . . ?
C30 N3 C31 C32 19.4(4) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
N3 C31 C32 C33 -178.6(2) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C33 C34 C35 C36 2.0(4) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C32 C31 C36 C35 -1.1(4) . . . . ?
N3 C31 C36 C35 178.9(2) . . . . ?
O1 S1 C37 Ga1 24.4(2) . . . . ?
C38 S1 C37 Ga1 -86.5(2) . . . . ?
