#------------------------------------------------------------------------------
#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/82/4068221.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_4068221
loop_
_publ_author_name
'Hild, Frédéric'
'Dagorne, Samuel'
_publ_section_title
;
 A Discrete N,O,N-Supported Gallium Amido Complex for the Intermolecular
 Hydroamination of Terminal Alkynes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1189
_journal_paper_doi               10.1021/om2012584
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C56 H64 Ga2 N6 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H68 Cl4 Ga2 N6 O2'
_chemical_formula_weight         1162.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.3540(10)
_cell_angle_beta                 107.2280(10)
_cell_angle_gamma                103.3150(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7114(5)
_cell_length_b                   12.0160(5)
_cell_length_c                   12.5614(9)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.20
_cell_volume                     1301.48(13)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21048
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²+1.0706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                6225
_reflns_number_total             7566
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2012584_si_002.cif
_cod_data_source_block           rwfh111004
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1301.48(12)
_cod_database_code               4068221
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1692(2) -0.1435(2) 0.1763(2) 0.0208(4) Uani 1 1 d . . .
C2 C 0.0879(3) -0.2663(3) 0.0675(3) 0.0284(5) Uani 1 1 d . . .
H2 H 0.1144 -0.2946 -0.0014 0.034 Uiso 1 1 calc R . .
C3 C -0.0348(3) -0.3487(3) 0.0605(3) 0.0316(6) Uani 1 1 d . . .
H3 H -0.0918 -0.4340 -0.0129 0.038 Uiso 1 1 calc R . .
C4 C -0.0713(3) -0.3045(3) 0.1610(3) 0.0310(6) Uani 1 1 d . . .
H4 H -0.1554 -0.3593 0.1555 0.037 Uiso 1 1 calc R . .
C5 C 0.0121(3) -0.1811(2) 0.2708(3) 0.0257(5) Uani 1 1 d . . .
H5 H -0.0161 -0.1530 0.3387 0.031 Uiso 1 1 calc R . .
C6 C 0.1371(2) -0.0977(2) 0.2826(2) 0.0204(4) Uani 1 1 d . B .
C7 C 0.1685(3) 0.1027(2) 0.4654(3) 0.0257(5) Uani 1 1 d . B .
H7 H 0.1412 0.0638 0.5164 0.031 Uiso 1 1 calc R . .
C8 C 0.0388(3) 0.1132(3) 0.3808(3) 0.0377(7) Uani 1 1 d . . .
H8A H -0.0173 0.0306 0.2966 0.045 Uiso 1 1 calc R A 1
H8B H -0.0238 0.1310 0.4240 0.045 Uiso 1 1 calc R A 1
C9 C 0.0994(12) 0.2221(10) 0.3642(11) 0.0383(15) Uani 0.60 1 d P B 1
H9A H 0.0316 0.2644 0.3503 0.046 Uiso 0.60 1 calc PR B 1
H9B H 0.1209 0.1906 0.2888 0.046 Uiso 0.60 1 calc PR B 1
C10 C 0.2348(6) 0.3199(5) 0.4856(6) 0.0362(10) Uani 0.60 1 d P B 1
H10A H 0.3120 0.3520 0.4637 0.043 Uiso 0.60 1 calc PR B 1
H10B H 0.2191 0.3967 0.5394 0.043 Uiso 0.60 1 calc PR B 1
C9B C 0.088(2) 0.2512(18) 0.3901(18) 0.0383(15) Uani 0.40 1 d P B 2
H9B1 H 0.1291 0.2510 0.3293 0.046 Uiso 0.40 1 calc PR B 2
H9B2 H 0.0086 0.2810 0.3750 0.046 Uiso 0.40 1 calc PR B 2
C10B C 0.1993(9) 0.3343(8) 0.5285(9) 0.0362(10) Uani 0.40 1 d P B 2
H10C H 0.1540 0.3623 0.5871 0.043 Uiso 0.40 1 calc PR B 2
H10D H 0.2685 0.4142 0.5410 0.043 Uiso 0.40 1 calc PR B 2
C11 C 0.2734(3) 0.2488(3) 0.5559(3) 0.0327(6) Uani 1 1 d . . .
H11A H 0.2641 0.2857 0.6376 0.039 Uiso 1 1 calc R B 1
H11B H 0.3728 0.2570 0.5757 0.039 Uiso 1 1 calc R B 1
C12 C 0.2941(2) 0.0507(2) 0.1777(2) 0.0204(4) Uani 1 1 d . . .
C13 C 0.1908(3) 0.0380(3) 0.0725(3) 0.0278(5) Uani 1 1 d . . .
H13 H 0.1159 -0.0456 0.0092 0.033 Uiso 1 1 calc R . .
C14 C 0.1967(3) 0.1489(3) 0.0594(3) 0.0336(6) Uani 1 1 d . . .
H14 H 0.1262 0.1417 -0.0128 0.040 Uiso 1 1 calc R . .
C15 C 0.3061(3) 0.2690(3) 0.1529(3) 0.0314(6) Uani 1 1 d . . .
H15 H 0.3107 0.3449 0.1446 0.038 Uiso 1 1 calc R . .
C16 C 0.4104(3) 0.2810(3) 0.2596(3) 0.0257(5) Uani 1 1 d . . .
H16 H 0.4844 0.3651 0.3228 0.031 Uiso 1 1 calc R . .
C17 C 0.4078(2) 0.1715(2) 0.2752(2) 0.0199(4) Uani 1 1 d . B .
C18 C 0.6446(2) 0.2898(2) 0.4552(2) 0.0210(4) Uani 1 1 d . B .
H18 H 0.6561 0.3273 0.3987 0.025 Uiso 1 1 calc R . .
C19 C 0.7753(3) 0.2596(3) 0.4984(3) 0.0281(5) Uani 1 1 d . . .
H19A H 0.7966 0.2136 0.4253 0.034 Uiso 1 1 calc R . .
H19B H 0.7627 0.2052 0.5395 0.034 Uiso 1 1 calc R . .
C20 C 0.8919(3) 0.3976(3) 0.5953(3) 0.0384(7) Uani 1 1 d . . .
H20A H 0.9226 0.4428 0.5510 0.046 Uiso 1 1 calc R . .
H20B H 0.9756 0.3934 0.6516 0.046 Uiso 1 1 calc R . .
C21 C 0.8203(4) 0.4682(3) 0.6727(3) 0.0444(8) Uani 1 1 d . . .
H21A H 0.8597 0.5639 0.7027 0.053 Uiso 1 1 calc R . .
H21B H 0.8350 0.4564 0.7484 0.053 Uiso 1 1 calc R . .
C22 C 0.6611(3) 0.4042(3) 0.5799(3) 0.0310(6) Uani 1 1 d . . .
H22A H 0.6303 0.4691 0.5621 0.037 Uiso 1 1 calc R . .
H22B H 0.6030 0.3701 0.6172 0.037 Uiso 1 1 calc R . .
C23 C 0.5135(3) 0.1737(2) 0.7164(2) 0.0245(5) Uani 1 1 d . B .
C24 C 0.5975(3) 0.3045(3) 0.8133(3) 0.0299(5) Uani 1 1 d . . .
H24 H 0.6818 0.3519 0.8134 0.036 Uiso 1 1 calc R . .
C25 C 0.5581(4) 0.3653(3) 0.9095(3) 0.0391(7) Uani 1 1 d . . .
H25 H 0.6155 0.4545 0.9751 0.047 Uiso 1 1 calc R . .
C26 C 0.4357(4) 0.2971(3) 0.9109(3) 0.0414(7) Uani 1 1 d . . .
H26 H 0.4084 0.3392 0.9767 0.050 Uiso 1 1 calc R . .
C27 C 0.3533(3) 0.1663(3) 0.8149(3) 0.0376(6) Uani 1 1 d . . .
H27 H 0.2695 0.1188 0.8155 0.045 Uiso 1 1 calc R . .
C28 C 0.3922(3) 0.1039(3) 0.7177(3) 0.0295(5) Uani 1 1 d . . .
H28 H 0.3358 0.0142 0.6529 0.035 Uiso 1 1 calc R . .
C29 C 0.3697(4) 0.7983(3) 0.9106(3) 0.0462(8) Uani 1 1 d . . .
H29A H 0.4642 0.7979 0.9179 0.055 Uiso 1 1 calc R . .
H29B H 0.3715 0.8288 0.9969 0.055 Uiso 1 1 calc R . .
N1 N 0.2303(2) 0.02512(19) 0.38958(19) 0.0201(4) Uani 1 1 d . . .
N2 N 0.5081(2) 0.17522(19) 0.37895(19) 0.0192(4) Uani 1 1 d . . .
N3 N 0.5480(2) 0.11163(19) 0.61344(19) 0.0219(4) Uani 1 1 d . . .
H3N H 0.6359 0.1723 0.6353 0.026 Uiso 1 1 calc R B .
O1 O 0.29620(17) -0.06140(16) 0.18934(16) 0.0209(3) Uani 1 1 d . . .
Ga1 Ga 0.42556(3) 0.06012(2) 0.42946(2) 0.01755(9) Uani 1 1 d . . .
Cl1 Cl 0.33411(14) 0.90776(12) 0.85513(10) 0.0660(3) Uani 1 1 d . . .
Cl2 Cl 0.23821(14) 0.63884(12) 0.80319(11) 0.0791(4) 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 0.0000 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'
Cl Cl 0.1484 0.1585 '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
C2 C1 O1 120.4(2) . .
C2 C1 C6 123.0(2) . .
O1 C1 C6 116.4(2) . .
C1 C2 C3 118.9(3) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 119.2(2) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 121.5(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 120.9(3) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
N1 C6 C5 125.5(2) . .
N1 C6 C1 118.1(2) . .
C5 C6 C1 116.5(2) . .
N1 C7 C8 112.5(2) . .
N1 C7 C11 111.3(2) . .
C8 C7 C11 102.5(2) . .
N1 C7 H7 110.1 . .
C8 C7 H7 110.1 . .
C11 C7 H7 110.1 . .
C9 C8 C7 104.7(5) . .
C7 C8 C9B 108.8(7) . .
C9 C8 H8A 110.8 . .
C7 C8 H8A 110.8 . .
C9B C8 H8A 121.5 . .
C9 C8 H8B 110.8 . .
C7 C8 H8B 110.8 . .
C9B C8 H8B 94.8 . .
H8A C8 H8B 108.9 . .
C8 C9 C10 107.4(8) . .
C8 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
C8 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C11 C10 C9 106.8(5) . .
C11 C10 H10A 110.4 . .
C9 C10 H10A 110.4 . .
C11 C10 H10B 110.4 . .
C9 C10 H10B 110.4 . .
H10A C10 H10B 108.6 . .
C10B C9B C8 99.9(12) . .
C10B C9B H9B1 111.8 . .
C8 C9B H9B1 111.8 . .
C10B C9B H9B2 111.8 . .
C8 C9B H9B2 111.8 . .
H9B1 C9B H9B2 109.5 . .
C9B C10B C11 106.8(7) . .
C9B C10B H10C 110.4 . .
C11 C10B H10C 110.4 . .
C9B C10B H10D 110.4 . .
C11 C10B H10D 110.4 . .
H10C C10B H10D 108.6 . .
C10 C11 C7 106.1(3) . .
C10B C11 C7 108.2(4) . .
C10 C11 H11A 110.5 . .
C10B C11 H11A 83.9 . .
C7 C11 H11A 110.5 . .
C10 C11 H11B 110.5 . .
C10B C11 H11B 131.0 . .
C7 C11 H11B 110.5 . .
H11A C11 H11B 108.7 . .
C13 C12 C17 123.3(2) . .
C13 C12 O1 120.8(2) . .
C17 C12 O1 115.86(19) . .
C12 C13 C14 119.5(3) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C15 C14 C13 119.0(2) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 121.1(2) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C15 C16 C17 121.3(3) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
N2 C17 C16 124.8(2) . .
N2 C17 C12 119.4(2) . .
C16 C17 C12 115.8(2) . .
N2 C18 C19 115.3(2) . .
N2 C18 C22 117.0(2) . .
C19 C18 C22 104.2(2) . .
N2 C18 H18 106.6 . .
C19 C18 H18 106.6 . .
C22 C18 H18 106.6 . .
C18 C19 C20 102.1(2) . .
C18 C19 H19A 111.3 . .
C20 C19 H19A 111.3 . .
C18 C19 H19B 111.3 . .
C20 C19 H19B 111.3 . .
H19A C19 H19B 109.2 . .
C19 C20 C21 103.6(2) . .
C19 C20 H20A 111.0 . .
C21 C20 H20A 111.0 . .
C19 C20 H20B 111.0 . .
C21 C20 H20B 111.0 . .
H20A C20 H20B 109.0 . .
C20 C21 C22 105.7(2) . .
C20 C21 H21A 110.6 . .
C22 C21 H21A 110.6 . .
C20 C21 H21B 110.6 . .
C22 C21 H21B 110.6 . .
H21A C21 H21B 108.7 . .
C21 C22 C18 105.8(2) . .
C21 C22 H22A 110.6 . .
C18 C22 H22A 110.6 . .
C21 C22 H22B 110.6 . .
C18 C22 H22B 110.6 . .
H22A C22 H22B 108.7 . .
C28 C23 C24 120.0(3) . .
C28 C23 N3 119.0(2) . .
C24 C23 N3 121.0(2) . .
C25 C24 C23 120.1(3) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.6(3) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C27 119.1(3) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
C26 C27 C28 120.8(3) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C23 C28 C27 119.5(3) . .
C23 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
Cl2 C29 Cl1 109.8(2) . .
Cl2 C29 H29A 109.7 . .
Cl1 C29 H29A 109.7 . .
Cl2 C29 H29B 109.7 . .
Cl1 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C6 N1 C7 117.14(19) . .
C6 N1 Ga1 114.02(15) . .
C7 N1 Ga1 128.35(16) . .
C17 N2 C18 116.88(19) . .
C17 N2 Ga1 112.48(15) . .
C18 N2 Ga1 127.61(15) . .
C23 N3 Ga1 121.85(16) . 2_656
C23 N3 Ga1 122.32(16) . .
Ga1 N3 Ga1 96.54(8) 2_656 .
C23 N3 H3N 104.7 . .
Ga1 N3 H3N 104.7 2_656 .
Ga1 N3 H3N 104.7 . .
C1 O1 C12 116.48(17) . .
N2 Ga1 N1 113.92(9) . .
N2 Ga1 N3 120.84(9) . 2_656
N1 Ga1 N3 108.36(9) . 2_656
N2 Ga1 N3 112.42(9) . .
N1 Ga1 N3 114.47(9) . .
N3 Ga1 N3 83.46(8) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.381(3) .
C1 O1 1.405(3) .
C1 C6 1.407(3) .
C2 C3 1.407(4) .
C2 H2 0.9500 .
C3 C4 1.373(4) .
C3 H3 0.9500 .
C4 C5 1.392(4) .
C4 H4 0.9500 .
C5 C6 1.402(3) .
C5 H5 0.9500 .
C6 N1 1.391(3) .
C7 N1 1.472(3) .
C7 C8 1.545(4) .
C7 C11 1.546(4) .
C7 H7 1.0000 .
C8 C9 1.443(13) .
C8 C9B 1.56(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.514(13) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.492(6) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C9B C10B 1.51(2) .
C9B H9B1 0.9900 .
C9B H9B2 0.9900 .
C10B C11 1.516(9) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.375(3) .
C12 C17 1.409(3) .
C12 O1 1.415(3) .
C13 C14 1.396(4) .
C13 H13 0.9500 .
C14 C15 1.377(4) .
C14 H14 0.9500 .
C15 C16 1.396(4) .
C15 H15 0.9500 .
C16 C17 1.401(3) .
C16 H16 0.9500 .
C17 N2 1.399(3) .
C18 N2 1.466(3) .
C18 C19 1.526(3) .
C18 C22 1.546(4) .
C18 H18 1.0000 .
C19 C20 1.529(4) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.530(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.538(4) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.383(4) .
C23 C24 1.395(4) .
C23 N3 1.418(3) .
C24 C25 1.383(4) .
C24 H24 0.9500 .
C25 C26 1.387(5) .
C25 H25 0.9500 .
C26 C27 1.390(5) .
C26 H26 0.9500 .
C27 C28 1.395(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 Cl2 1.749(3) .
C29 Cl1 1.778(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
N1 Ga1 1.900(2) .
N2 Ga1 1.887(2) .
N3 Ga1 2.027(2) 2_656
N3 Ga1 2.035(2) .
N3 H3N 0.9300 .
Ga1 N3 2.027(2) 2_656
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_4
O1 C1 C2 C3 176.8(2) . .
C6 C1 C2 C3 1.7(4) . .
C1 C2 C3 C4 0.7(4) . .
C2 C3 C4 C5 -1.5(4) . .
C3 C4 C5 C6 -0.2(4) . .
C4 C5 C6 N1 -177.7(2) . .
C4 C5 C6 C1 2.5(4) . .
C2 C1 C6 N1 176.9(2) . .
O1 C1 C6 N1 1.7(3) . .
C2 C1 C6 C5 -3.2(3) . .
O1 C1 C6 C5 -178.5(2) . .
N1 C7 C8 C9 -84.2(4) . .
C11 C7 C8 C9 35.4(4) . .
N1 C7 C8 C9B -100.7(6) . .
C11 C7 C8 C9B 18.9(6) . .
C7 C8 C9 C10 -32.2(5) . .
C9B C8 C9 C10 75(4) . .
C8 C9 C10 C11 16.1(6) . .
C9 C8 C9B C10B -112(4) . .
C7 C8 C9B C10B -34.3(9) . .
C8 C9B C10B C11 36.3(10) . .
C9 C10 C11 C10B -91.9(10) . .
C9 C10 C11 C7 6.8(5) . .
C9B C10B C11 C10 63.6(11) . .
C9B C10B C11 C7 -26.7(10) . .
N1 C7 C11 C10 95.1(3) . .
C8 C7 C11 C10 -25.3(4) . .
N1 C7 C11 C10B 124.7(4) . .
C8 C7 C11 C10B 4.3(5) . .
C17 C12 C13 C14 0.0(4) . .
O1 C12 C13 C14 -175.8(2) . .
C12 C13 C14 C15 -0.2(4) . .
C13 C14 C15 C16 0.0(4) . .
C14 C15 C16 C17 0.3(4) . .
C15 C16 C17 N2 179.9(2) . .
C15 C16 C17 C12 -0.4(4) . .
C13 C12 C17 N2 179.9(2) . .
O1 C12 C17 N2 -4.0(3) . .
C13 C12 C17 C16 0.3(4) . .
O1 C12 C17 C16 176.3(2) . .
N2 C18 C19 C20 -169.0(2) . .
C22 C18 C19 C20 -39.5(3) . .
C18 C19 C20 C21 42.7(3) . .
C19 C20 C21 C22 -29.4(3) . .
C20 C21 C22 C18 4.9(3) . .
N2 C18 C22 C21 150.0(2) . .
C19 C18 C22 C21 21.5(3) . .
C28 C23 C24 C25 -1.2(4) . .
N3 C23 C24 C25 176.8(3) . .
C23 C24 C25 C26 0.3(5) . .
C24 C25 C26 C27 0.5(5) . .
C25 C26 C27 C28 -0.3(5) . .
C24 C23 C28 C27 1.4(4) . .
N3 C23 C28 C27 -176.7(2) . .
C26 C27 C28 C23 -0.7(5) . .
C5 C6 N1 C7 -31.6(3) . .
C1 C6 N1 C7 148.2(2) . .
C5 C6 N1 Ga1 141.0(2) . .
C1 C6 N1 Ga1 -39.2(3) . .
C8 C7 N1 C6 -49.9(3) . .
C11 C7 N1 C6 -164.2(2) . .
C8 C7 N1 Ga1 138.7(2) . .
C11 C7 N1 Ga1 24.4(3) . .
C16 C17 N2 C18 -18.5(3) . .
C12 C17 N2 C18 161.9(2) . .
C16 C17 N2 Ga1 143.4(2) . .
C12 C17 N2 Ga1 -36.3(3) . .
C19 C18 N2 C17 -140.2(2) . .
C22 C18 N2 C17 96.8(3) . .
C19 C18 N2 Ga1 61.1(3) . .
C22 C18 N2 Ga1 -61.9(3) . .
C28 C23 N3 Ga1 -57.0(3) . 2_656
C24 C23 N3 Ga1 124.9(2) . 2_656
C28 C23 N3 Ga1 66.5(3) . .
C24 C23 N3 Ga1 -111.6(2) . .
C2 C1 O1 C12 108.1(2) . .
C6 C1 O1 C12 -76.6(3) . .
C13 C12 O1 C1 -52.7(3) . .
C17 C12 O1 C1 131.2(2) . .
C17 N2 Ga1 N1 -26.32(18) . .
C18 N2 Ga1 N1 133.15(19) . .
C17 N2 Ga1 N3 105.46(16) . 2_656
C18 N2 Ga1 N3 -95.1(2) . 2_656
C17 N2 Ga1 N3 -158.64(15) . .
C18 N2 Ga1 N3 0.8(2) . .
C6 N1 Ga1 N2 102.91(17) . .
C7 N1 Ga1 N2 -85.4(2) . .
C6 N1 Ga1 N3 -34.66(19) . 2_656
C7 N1 Ga1 N3 137.0(2) . 2_656
C6 N1 Ga1 N3 -125.77(16) . .
C7 N1 Ga1 N3 45.9(2) . .
C23 N3 Ga1 N2 104.8(2) . .
Ga1 N3 Ga1 N2 -120.72(9) 2_656 .
C23 N3 Ga1 N1 -27.3(2) . .
Ga1 N3 Ga1 N1 107.23(9) 2_656 .
C23 N3 Ga1 N3 -134.5(2) . 2_656
Ga1 N3 Ga1 N3 0.0 2_656 2_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139100633
