#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180277 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/63/7116344.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_7116344
loop_
_publ_author_name
'Yanxia Zhao'
'Yanyan Liu'
'Zeyi Wang'
'Wenhua Xu'
'Bin Liu'
'Ji-Hu Su'
'Biao Wu'
'Xiao-Juan Yang'
_publ_section_title
;
 Gallium complexes with alpha-diimine and phenazine in various reduced
 states
;
_journal_name_full               Chem.Commun.
_journal_page_first              1237
_journal_paper_doi               10.1039/C4cc04128C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C88 H128 Ga2 N6 O5'
_chemical_formula_weight         1489.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-20 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.912(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.056(4)
_cell_length_b                   24.846(9)
_cell_length_c                   15.591(6)
_cell_measurement_temperature    173(2)
_cell_volume                     4277(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28048
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0537
_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)+(0.0208P)²+7.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                4770
_reflns_number_total             7585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04128c2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7116344
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ga1 Ga 0.04169(4) 0.875497(16) 0.06554(3) 0.03823(14) Uani 1 1 d .
O1 O -0.0517(3) 0.87645(12) 0.17723(18) 0.0574(8) Uani 1 1 d .
O2 O 0.549(3) 0.5856(9) 0.118(3) 0.69(3) Uani 1 1 d G
C43 C 0.083(13) -0.010(8) 0.455(11) 0.88(11) Uani 1 1 d .
N1 N 0.1925(3) 0.84503(12) 0.0971(2) 0.0424(8) Uani 1 1 d .
N2 N -0.0065(3) 0.81233(12) 0.0081(2) 0.0458(9) Uani 1 1 d .
N3 N 0.0045(3) 0.94791(12) 0.0395(2) 0.0414(8) Uani 1 1 d .
C1 C 0.1914(4) 0.79124(15) 0.0654(3) 0.0452(10) Uani 1 1 d .
C2 C 0.0906(4) 0.77476(16) 0.0205(3) 0.0482(11) Uani 1 1 d .
C3 C 0.2990(4) 0.75617(17) 0.0884(3) 0.0633(14) Uani 1 1 d .
H3A H 0.3043 0.7501 0.1506 0.095 Uiso 1 1 calc R
H3B H 0.3730 0.7740 0.0712 0.095 Uiso 1 1 calc R
H3C H 0.2898 0.7216 0.0586 0.095 Uiso 1 1 calc R
C4 C 0.0696(5) 0.71787(17) -0.0097(4) 0.0745(16) Uani 1 1 d .
H4A H 0.1389 0.6955 0.0091 0.112 Uiso 1 1 calc R
H4B H 0.0601 0.7173 -0.0725 0.112 Uiso 1 1 calc R
H4C H -0.0040 0.7038 0.0146 0.112 Uiso 1 1 calc R
C5 C 0.3078(3) 0.87077(15) 0.1165(3) 0.0445(10) Uani 1 1 d .
C6 C 0.3567(4) 0.87151(17) 0.2011(3) 0.0524(11) Uani 1 1 d .
C7 C 0.4644(4) 0.89972(19) 0.2191(4) 0.0641(13) Uani 1 1 d .
H7 H 0.4973 0.9015 0.2765 0.077 Uiso 1 1 calc R
C8 C 0.5235(4) 0.9250(2) 0.1548(4) 0.0692(14) Uani 1 1 d .
H8 H 0.5959 0.9445 0.1680 0.083 Uiso 1 1 calc R
C9 C 0.4778(4) 0.9219(2) 0.0716(4) 0.0656(14) Uani 1 1 d .
H9 H 0.5208 0.9385 0.0275 0.079 Uiso 1 1 calc R
C10 C 0.3699(4) 0.89511(17) 0.0501(3) 0.0519(11) Uani 1 1 d .
C11 C 0.2954(4) 0.8446(2) 0.2743(3) 0.0617(13) Uani 1 1 d .
H11 H 0.2259 0.8231 0.2490 0.074 Uiso 1 1 calc R
C12 C 0.3811(6) 0.8055(2) 0.3247(4) 0.101(2) Uani 1 1 d .
H12A H 0.4188 0.7811 0.2845 0.151 Uiso 1 1 calc R
H12B H 0.3347 0.7845 0.3649 0.151 Uiso 1 1 calc R
H12C H 0.4441 0.8260 0.3567 0.151 Uiso 1 1 calc R
C13 C 0.2446(6) 0.8855(2) 0.3355(4) 0.0901(18) Uani 1 1 d .
H13A H 0.3099 0.9091 0.3577 0.135 Uiso 1 1 calc R
H13B H 0.2092 0.8666 0.3834 0.135 Uiso 1 1 calc R
H13C H 0.1821 0.9071 0.3049 0.135 Uiso 1 1 calc R
C14 C 0.3243(5) 0.8940(2) -0.0417(3) 0.0677(14) Uani 1 1 d .
H14 H 0.2380 0.8819 -0.0429 0.081 Uiso 1 1 calc R
C15 C 0.3941(6) 0.8535(2) -0.0944(4) 0.0938(19) Uani 1 1 d .
H15A H 0.4785 0.8652 -0.0970 0.141 Uiso 1 1 calc R
H15B H 0.3569 0.8514 -0.1527 0.141 Uiso 1 1 calc R
H15C H 0.3916 0.8180 -0.0672 0.141 Uiso 1 1 calc R
C16 C 0.3268(6) 0.9489(2) -0.0860(4) 0.098(2) Uani 1 1 d .
H16A H 0.2942 0.9763 -0.0484 0.147 Uiso 1 1 calc R
H16B H 0.2775 0.9475 -0.1400 0.147 Uiso 1 1 calc R
H16C H 0.4105 0.9581 -0.0981 0.147 Uiso 1 1 calc R
C17 C -0.0960(4) 0.80279(15) -0.0600(3) 0.0458(10) Uani 1 1 d .
C18 C -0.2082(4) 0.77991(17) -0.0412(3) 0.0499(11) Uani 1 1 d .
C19 C -0.2967(4) 0.77382(18) -0.1069(3) 0.0593(13) Uani 1 1 d .
H19 H -0.3728 0.7587 -0.0944 0.071 Uiso 1 1 calc R
C20 C -0.2765(5) 0.7892(2) -0.1896(3) 0.0688(14) Uani 1 1 d .
H20 H -0.3392 0.7859 -0.2333 0.083 Uiso 1 1 calc R
C21 C -0.1651(5) 0.8093(2) -0.2088(3) 0.0653(13) Uani 1 1 d .
H21 H -0.1501 0.8181 -0.2666 0.078 Uiso 1 1 calc R
C22 C -0.0739(4) 0.81690(18) -0.1449(3) 0.0567(12) Uani 1 1 d .
C23 C -0.2345(4) 0.76069(18) 0.0486(3) 0.0574(12) Uani 1 1 d .
H23 H -0.1576 0.7627 0.0851 0.069 Uiso 1 1 calc R
C24 C -0.3272(5) 0.7975(2) 0.0881(3) 0.0826(17) Uani 1 1 d .
H24A H -0.2976 0.8347 0.0880 0.124 Uiso 1 1 calc R
H24B H -0.3392 0.7861 0.1473 0.124 Uiso 1 1 calc R
H24C H -0.4043 0.7953 0.0544 0.124 Uiso 1 1 calc R
C25 C -0.2783(6) 0.7023(2) 0.0484(4) 0.098(2) Uani 1 1 d .
H25A H -0.3531 0.6992 0.0122 0.147 Uiso 1 1 calc R
H25B H -0.2937 0.6913 0.1071 0.147 Uiso 1 1 calc R
H25C H -0.2160 0.6790 0.0255 0.147 Uiso 1 1 calc R
C26 C 0.0449(5) 0.8401(2) -0.1711(3) 0.0691(14) Uani 1 1 d .
H26 H 0.0964 0.8457 -0.1172 0.083 Uiso 1 1 calc R
C27 C 0.0315(6) 0.8944(2) -0.2144(5) 0.110(2) Uani 1 1 d .
H27A H -0.0232 0.8912 -0.2656 0.165 Uiso 1 1 calc R
H27B H 0.1110 0.9070 -0.2311 0.165 Uiso 1 1 calc R
H27C H -0.0020 0.9203 -0.1745 0.165 Uiso 1 1 calc R
C28 C 0.1142(6) 0.8019(3) -0.2277(5) 0.112(2) Uani 1 1 d .
H28A H 0.1288 0.7678 -0.1973 0.169 Uiso 1 1 calc R
H28B H 0.1918 0.8182 -0.2408 0.169 Uiso 1 1 calc R
H28C H 0.0663 0.7952 -0.2813 0.169 Uiso 1 1 calc R
C29 C 0.0864(3) 0.98868(14) 0.0658(3) 0.0389(9) Uani 1 1 d .
C30 C 0.1691(4) 0.98120(16) 0.1338(3) 0.0509(11) Uani 1 1 d .
H30 H 0.1642 0.9493 0.1671 0.061 Uiso 1 1 calc R
C31 C 0.2591(4) 1.01824(18) 0.1556(3) 0.0645(14) Uani 1 1 d .
H31 H 0.3150 1.0118 0.2028 0.077 Uiso 1 1 calc R
C32 C 0.2661(4) 1.06447(18) 0.1077(3) 0.0614(13) Uani 1 1 d .
H32 H 0.3291 1.0897 0.1201 0.074 Uiso 1 1 calc R
C33 C -0.0877(3) 0.96155(15) -0.0215(3) 0.0404(10) Uani 1 1 d .
C34 C -0.1813(4) 0.92590(16) -0.0414(3) 0.0499(11) Uani 1 1 d .
H34 H -0.1873 0.8939 -0.0085 0.060 Uiso 1 1 calc R
C35 C -0.0566(5) 0.83127(19) 0.2360(3) 0.0647(14) Uani 1 1 d .
H35A H 0.0260 0.8191 0.2545 0.078 Uiso 1 1 calc R
H35B H -0.1012 0.8007 0.2087 0.078 Uiso 1 1 calc R
C36 C -0.1217(8) 0.8527(3) 0.3103(5) 0.121(3) Uani 1 1 d .
H36A H -0.1815 0.8259 0.3287 0.145 Uiso 1 1 calc R
H36B H -0.0634 0.8599 0.3592 0.145 Uiso 1 1 calc R
C37 C -0.1806(7) 0.9003(3) 0.2847(4) 0.121(3) Uani 1 1 d .
H37A H -0.1755 0.9268 0.3320 0.145 Uiso 1 1 calc R
H37B H -0.2672 0.8930 0.2698 0.145 Uiso 1 1 calc R
C38 C -0.1204(5) 0.9219(2) 0.2082(4) 0.0767(16) Uani 1 1 d .
H38A H -0.1811 0.9344 0.1638 0.092 Uiso 1 1 calc R
H38B H -0.0660 0.9522 0.2247 0.092 Uiso 1 1 calc R
C42 C 0.508(2) 0.5342(9) 0.1437(16) 0.47(2) Uani 1 1 d G
H10A H 0.5414 0.5058 0.1068 0.562 Uiso 1 1 calc R
H10B H 0.5366 0.5271 0.2039 0.562 Uiso 1 1 calc R
C41 C 0.380(2) 0.5339(7) 0.1360(14) 0.382(15) Uani 1 1 d G
H10C H 0.3465 0.5267 0.1926 0.458 Uiso 1 1 calc R
H10D H 0.3512 0.5054 0.0956 0.458 Uiso 1 1 calc R
C40 C 0.3409(14) 0.5851(10) 0.1052(14) 0.383(14) Uani 1 1 d G
H10E H 0.2935 0.5812 0.0500 0.459 Uiso 1 1 calc R
H10F H 0.2888 0.6025 0.1470 0.459 Uiso 1 1 calc R
C39 C 0.445(3) 0.6171(6) 0.0938(18) 0.48(2) Uani 1 1 d G
H10G H 0.4480 0.6285 0.0331 0.573 Uiso 1 1 calc R
H10H H 0.4433 0.6497 0.1301 0.573 Uiso 1 1 calc R
O3 O 0.049(6) 0.0503(12) 0.485(2) 0.49(3) Uani 1 1 d .
C44 C -0.029(8) 0.017(3) 0.442(3) 0.44(3) 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'
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
N2 Ga1 N1 90.84(14) . .
N2 Ga1 N3 130.08(15) . .
N1 Ga1 N3 128.57(13) . .
N2 Ga1 O1 105.66(14) . .
N1 Ga1 O1 105.02(14) . .
N3 Ga1 O1 93.32(13) . .
C35 O1 C38 110.7(3) . .
C35 O1 Ga1 123.9(3) . .
C38 O1 Ga1 125.4(3) . .
C39 O2 C42 108(2) . .
O3 C43 C44 75(3) . 3_556
C1 N1 C5 118.7(3) . .
C1 N1 Ga1 107.2(2) . .
C5 N1 Ga1 129.8(2) . .
C2 N2 C17 118.5(3) . .
C2 N2 Ga1 106.8(3) . .
C17 N2 Ga1 131.4(3) . .
C33 N3 C29 117.4(3) . .
C33 N3 Ga1 121.4(2) . .
C29 N3 Ga1 119.6(2) . .
C2 C1 N1 117.2(3) . .
C2 C1 C3 124.8(4) . .
N1 C1 C3 117.9(4) . .
C1 C2 N2 117.9(3) . .
C1 C2 C4 124.0(4) . .
N2 C2 C4 117.9(4) . .
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 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C10 120.5(4) . .
C6 C5 N1 119.8(4) . .
C10 C5 N1 119.6(4) . .
C7 C6 C5 118.7(4) . .
C7 C6 C11 118.7(4) . .
C5 C6 C11 122.6(4) . .
C8 C7 C6 120.9(5) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C9 C8 C7 119.9(5) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 121.7(5) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
C9 C10 C5 118.2(4) . .
C9 C10 C14 118.9(4) . .
C5 C10 C14 122.9(4) . .
C6 C11 C13 111.9(4) . .
C6 C11 C12 112.0(5) . .
C13 C11 C12 109.7(5) . .
C6 C11 H11 107.7 . .
C13 C11 H11 107.7 . .
C12 C11 H11 107.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 C16 113.8(5) . .
C10 C14 C15 111.8(5) . .
C16 C14 C15 108.8(4) . .
C10 C14 H14 107.4 . .
C16 C14 H14 107.4 . .
C15 C14 H14 107.4 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 119.6(4) . .
C22 C17 N2 120.7(4) . .
C18 C17 N2 119.6(4) . .
C19 C18 C17 119.0(4) . .
C19 C18 C23 119.0(4) . .
C17 C18 C23 121.9(4) . .
C20 C19 C18 121.4(5) . .
C20 C19 H19 119.3 . .
C18 C19 H19 119.3 . .
C19 C20 C21 119.6(5) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C20 C21 C22 121.1(5) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C21 C22 C17 119.1(4) . .
C21 C22 C26 117.8(5) . .
C17 C22 C26 123.1(4) . .
C18 C23 C24 110.3(4) . .
C18 C23 C25 111.7(4) . .
C24 C23 C25 110.5(5) . .
C18 C23 H23 108.1 . .
C24 C23 H23 108.1 . .
C25 C23 H23 108.1 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 C27 113.2(5) . .
C22 C26 C28 112.8(4) . .
C27 C26 C28 109.7(5) . .
C22 C26 H26 106.9 . .
C27 C26 H26 106.9 . .
C28 C26 H26 106.9 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 N3 121.4(3) . .
C30 C29 C33 118.1(4) . 3_575
N3 C29 C33 120.6(3) . 3_575
C29 C30 C31 122.7(4) . .
C29 C30 H30 118.7 . .
C31 C30 H30 118.7 . .
C32 C31 C30 118.8(4) . .
C32 C31 H31 120.6 . .
C30 C31 H31 120.6 . .
C31 C32 C34 119.8(4) . 3_575
C31 C32 H32 120.1 . .
C34 C32 H32 120.1 3_575 .
C34 C33 N3 120.5(3) . .
C34 C33 C29 118.3(4) . 3_575
N3 C33 C29 121.2(3) . 3_575
C32 C34 C33 121.9(4) 3_575 .
C32 C34 H34 119.1 3_575 .
C33 C34 H34 119.1 . .
O1 C35 C36 104.4(4) . .
O1 C35 H35A 110.9 . .
C36 C35 H35A 110.9 . .
O1 C35 H35B 110.9 . .
C36 C35 H35B 110.9 . .
H35A C35 H35B 108.9 . .
C37 C36 C35 108.4(5) . .
C37 C36 H36A 110.0 . .
C35 C36 H36A 110.0 . .
C37 C36 H36B 110.0 . .
C35 C36 H36B 110.0 . .
H36A C36 H36B 108.4 . .
C36 C37 C38 108.1(5) . .
C36 C37 H37A 110.1 . .
C38 C37 H37A 110.1 . .
C36 C37 H37B 110.1 . .
C38 C37 H37B 110.1 . .
H37A C37 H37B 108.4 . .
O1 C38 C37 104.3(4) . .
O1 C38 H38A 110.9 . .
C37 C38 H38A 110.9 . .
O1 C38 H38B 110.9 . .
C37 C38 H38B 110.9 . .
H38A C38 H38B 108.9 . .
C41 C42 O2 108.0(11) . .
C41 C42 H10A 110.1 . .
O2 C42 H10A 110.1 . .
C41 C42 H10B 110.1 . .
O2 C42 H10B 110.1 . .
H10A C42 H10B 108.4 . .
C42 C41 C40 108.0 . .
C42 C41 H10C 110.1 . .
C40 C41 H10C 110.1 . .
C42 C41 H10D 110.1 . .
C40 C41 H10D 110.1 . .
H10C C41 H10D 108.4 . .
C39 C40 C41 108.0 . .
C39 C40 H10E 110.1 . .
C41 C40 H10E 110.1 . .
C39 C40 H10F 110.1 . .
C41 C40 H10F 110.1 . .
H10E C40 H10F 108.4 . .
O2 C39 C40 108.0(11) . .
O2 C39 H10G 110.1 . .
C40 C39 H10G 110.1 . .
O2 C39 H10H 110.1 . .
C40 C39 H10H 110.1 . .
H10G C39 H10H 108.4 . .
C44 O3 C43 56(5) . .
O3 C44 C43 81(6) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N2 1.871(3) .
Ga1 N1 1.874(3) .
Ga1 N3 1.885(3) .
Ga1 O1 2.069(3) .
O1 C35 1.451(5) .
O1 C38 1.456(5) .
O2 C39 1.42(2) .
O2 C42 1.42(2) .
C43 O3 1.63(12) .
C43 C44 1.75(13) 3_556
N1 C1 1.425(5) .
N1 C5 1.444(5) .
N2 C2 1.429(5) .
N2 C17 1.434(5) .
N3 C33 1.400(5) .
N3 C29 1.406(5) .
C1 C2 1.349(6) .
C1 C3 1.503(6) .
C2 C4 1.504(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.400(6) .
C5 C10 1.408(6) .
C6 C7 1.398(6) .
C6 C11 1.512(6) .
C7 C8 1.376(7) .
C7 H7 0.9500 .
C8 C9 1.370(7) .
C8 H8 0.9500 .
C9 C10 1.392(6) .
C9 H9 0.9500 .
C10 C14 1.493(7) .
C11 C13 1.520(7) .
C11 C12 1.545(7) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C16 1.530(7) .
C14 C15 1.534(7) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.402(6) .
C17 C18 1.409(6) .
C18 C19 1.388(6) .
C18 C23 1.522(6) .
C19 C20 1.374(7) .
C19 H19 0.9500 .
C20 C21 1.376(7) .
C20 H20 0.9500 .
C21 C22 1.395(6) .
C21 H21 0.9500 .
C22 C26 1.510(6) .
C23 C24 1.526(7) .
C23 C25 1.529(6) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.513(7) .
C26 C28 1.528(7) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.376(5) .
C29 C33 1.417(5) 3_575
C30 C31 1.385(6) .
C30 H30 0.9500 .
C31 C32 1.375(6) .
C31 H31 0.9500 .
C32 C34 1.380(6) 3_575
C32 H32 0.9500 .
C33 C34 1.385(5) .
C33 C29 1.417(5) 3_575
C34 C32 1.380(6) 3_575
C34 H34 0.9500 .
C35 C36 1.493(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.399(8) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.495(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C42 C41 1.4200 .
C42 H10A 0.9900 .
C42 H10B 0.9900 .
C41 C40 1.4200 .
C41 H10C 0.9900 .
C41 H10D 0.9900 .
C40 C39 1.4200 .
C40 H10E 0.9900 .
C40 H10F 0.9900 .
C39 H10G 0.9900 .
C39 H10H 0.9900 .
O3 C44 1.34(5) .
C44 C43 1.75(13) 3_556
