#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015884.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_7015884
loop_
_publ_author_name
'Linti, Gerald'
'Zessin, Thomas'
_publ_section_title
;
 Synthesis, structure and reactions of an amidinate stabilised
 trigallane.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5591
_journal_page_last               5598
_journal_paper_doi               10.1039/c1dt10209e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;C51 H93 Ga3 I2 N6, 2(C4 H8
O)
;
_chemical_formula_sum            'C59 H109 Ga3 I2 N6 O2'
_chemical_formula_weight         1397.48
_chemical_name_common
;
bis-(N,N'-dicyclohexylneopentylamidinato-iodo-gallium(ii))-
N,N' -dicyclohexylneopentylamidinato-gallium(i) tetrahydrofurane solvate
;
_chemical_name_systematic
;
bis-(N,N'-dicyclohexylneopentylamidinato-iodo-gallium(II))-N,N'
-dicyclohexylneopentylamidinato-gallium(I) tetrahydrofurane solvate
;
_chemical_temperature_decomposition 603
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.486(3)
_cell_length_b                   22.613(5)
_cell_length_c                   21.158(4)
_cell_measurement_temperature    200(2)
_cell_volume                     6451(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37090
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.99
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.4323
_exptl_absorpt_correction_T_min  0.3763
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2880
_exptl_crystal_recrystallization_method 'from tetrahydrofurane'
_exptl_crystal_size_max          0.519
_exptl_crystal_size_mid          0.513
_exptl_crystal_size_min          0.506
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1013P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1997
_reflns_number_gt                5738
_reflns_number_total             11096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10209e.txt
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '603
(dec)'. The value '603 (dec)' was changed to '603'.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015884
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.00200(7) 0.27490(4) 1.30495(4) 0.0671(3) Uani 1 1 d . . .
I2 I 0.61335(6) 0.24019(3) 1.21120(3) 0.0523(3) Uani 1 1 d . . .
Ga1 Ga 0.89468(8) 0.18980(4) 1.34911(4) 0.0322(3) Uani 1 1 d . . .
Ga2 Ga 0.82667(8) 0.12225(4) 1.27034(4) 0.0282(3) Uani 1 1 d . . .
Ga3 Ga 0.74095(8) 0.16043(4) 1.17733(4) 0.0308(3) Uani 1 1 d . . .
C1 C 0.8924(7) 0.1954(4) 1.4636(4) 0.030(2) Uani 1 1 d . . .
C2 C 0.8854(8) 0.1991(5) 1.5362(5) 0.042(3) Uani 1 1 d . . .
C3 C 0.9632(10) 0.1656(6) 1.5713(4) 0.066(4) Uani 1 1 d . . .
H3A H 0.9584 0.1244 1.5606 0.099 Uiso 1 1 calc R . .
H3B H 0.9540 0.1704 1.6159 0.099 Uiso 1 1 calc R . .
H3C H 1.0273 0.1802 1.5602 0.099 Uiso 1 1 calc R . .
C4 C 0.7838(10) 0.1774(7) 1.5544(5) 0.076(4) Uani 1 1 d . . .
H4A H 0.7767 0.1366 1.5428 0.113 Uiso 1 1 calc R . .
H4B H 0.7339 0.2004 1.5328 0.113 Uiso 1 1 calc R . .
H4C H 0.7761 0.1815 1.5992 0.113 Uiso 1 1 calc R . .
C5 C 0.8984(11) 0.2643(5) 1.5550(5) 0.068(4) Uani 1 1 d . . .
H5A H 0.8501 0.2879 1.5327 0.102 Uiso 1 1 calc R . .
H5B H 0.9638 0.2772 1.5443 0.102 Uiso 1 1 calc R . .
H5C H 0.8893 0.2684 1.5997 0.102 Uiso 1 1 calc R . .
C6 C 1.0387(8) 0.1253(5) 1.4463(5) 0.045(3) Uani 1 1 d . . .
H6A H 1.0424 0.1206 1.4923 0.054 Uiso 1 1 calc R . .
C7 C 1.0211(14) 0.0684(7) 1.4170(14) 0.190(14) Uani 1 1 d . . .
H7A H 1.0107 0.0739 1.3719 0.228 Uiso 1 1 calc R . .
H7B H 0.9612 0.0513 1.4339 0.228 Uiso 1 1 calc R . .
C8 C 1.1110(17) 0.0237(7) 1.4284(17) 0.218(19) Uani 1 1 d . . .
H8A H 1.1164 0.0128 1.4726 0.261 Uiso 1 1 calc R . .
H8B H 1.1018 -0.0118 1.4033 0.261 Uiso 1 1 calc R . .
C9 C 1.194(3) 0.0538(17) 1.4099(10) 0.23(2) Uani 1 1 d . . .
H9A H 1.2492 0.0264 1.4107 0.282 Uiso 1 1 calc R . .
H9B H 1.1837 0.0661 1.3664 0.282 Uiso 1 1 calc R . .
C10 C 1.2186(12) 0.0991(15) 1.4420(18) 0.26(2) Uani 1 1 d . . .
H10A H 1.2830 0.1138 1.4296 0.308 Uiso 1 1 calc R . .
H10B H 1.2204 0.0903 1.4869 0.308 Uiso 1 1 calc R . .
C11 C 1.1294(10) 0.1475(9) 1.4244(16) 0.26(2) Uani 1 1 d . . .
H11A H 1.1439 0.1852 1.4443 0.307 Uiso 1 1 calc R . .
H11B H 1.1254 0.1534 1.3790 0.307 Uiso 1 1 calc R . .
C12 C 0.7496(7) 0.2630(4) 1.4362(4) 0.031(2) Uani 1 1 d . . .
H12A H 0.7421 0.2668 1.4820 0.038 Uiso 1 1 calc R . .
C13 C 0.6535(10) 0.2394(5) 1.4084(7) 0.067(4) Uani 1 1 d . . .
H13A H 0.6379 0.2018 1.4280 0.081 Uiso 1 1 calc R . .
H13B H 0.6611 0.2328 1.3634 0.081 Uiso 1 1 calc R . .
C14 C 0.5681(9) 0.2833(6) 1.4190(8) 0.078(4) Uani 1 1 d . . .
H14A H 0.5087 0.2689 1.3976 0.093 Uiso 1 1 calc R . .
H14B H 0.5546 0.2857 1.4638 0.093 Uiso 1 1 calc R . .
C15 C 0.5920(12) 0.3421(6) 1.3953(7) 0.080(5) Uani 1 1 d . . .
H15A H 0.5389 0.3691 1.4060 0.097 Uiso 1 1 calc R . .
H15B H 0.5959 0.3406 1.3496 0.097 Uiso 1 1 calc R . .
C16 C 0.6857(11) 0.3650(5) 1.4213(8) 0.081(5) Uani 1 1 d . . .
H16A H 0.6794 0.3712 1.4664 0.097 Uiso 1 1 calc R . .
H16B H 0.7003 0.4028 1.4019 0.097 Uiso 1 1 calc R . .
C17 C 0.7699(10) 0.3227(5) 1.4096(7) 0.079(5) Uani 1 1 d . . .
H17A H 0.7801 0.3193 1.3645 0.094 Uiso 1 1 calc R . .
H17B H 0.8303 0.3383 1.4288 0.094 Uiso 1 1 calc R . .
C18 C 0.8439(7) 0.0149(4) 1.2852(4) 0.030(2) Uani 1 1 d . . .
C19 C 0.8498(8) -0.0510(4) 1.2944(4) 0.038(3) Uani 1 1 d . . .
C20 C 0.7617(9) -0.0812(4) 1.2606(5) 0.048(3) Uani 1 1 d . . .
H20A H 0.7008 -0.0645 1.2754 0.072 Uiso 1 1 calc R . .
H20B H 0.7629 -0.1228 1.2694 0.072 Uiso 1 1 calc R . .
H20C H 0.7662 -0.0750 1.2158 0.072 Uiso 1 1 calc R . .
C21 C 0.9434(9) -0.0799(4) 1.2691(5) 0.057(3) Uani 1 1 d . . .
H21A H 1.0008 -0.0623 1.2889 0.086 Uiso 1 1 calc R . .
H21B H 0.9461 -0.0741 1.2242 0.086 Uiso 1 1 calc R . .
H21C H 0.9424 -0.1215 1.2782 0.086 Uiso 1 1 calc R . .
C22 C 0.8493(9) -0.0666(4) 1.3646(5) 0.045(3) Uani 1 1 d . . .
H22A H 0.7911 -0.0503 1.3835 0.068 Uiso 1 1 calc R . .
H22B H 0.9074 -0.0505 1.3850 0.068 Uiso 1 1 calc R . .
H22C H 0.8490 -0.1088 1.3694 0.068 Uiso 1 1 calc R . .
C23 C 0.9791(7) 0.0377(4) 1.2061(4) 0.033(2) Uani 1 1 d . . .
H23A H 1.0224 0.0055 1.2207 0.039 Uiso 1 1 calc R . .
C24 C 0.9286(8) 0.0203(5) 1.1454(4) 0.042(3) Uani 1 1 d . . .
H24A H 0.8826 0.0512 1.1325 0.051 Uiso 1 1 calc R . .
H24B H 0.8910 -0.0157 1.1518 0.051 Uiso 1 1 calc R . .
C25 C 1.0029(10) 0.0104(5) 1.0937(5) 0.062(4) Uani 1 1 d . . .
H25A H 1.0476 -0.0214 1.1058 0.075 Uiso 1 1 calc R . .
H25B H 0.9684 -0.0009 1.0550 0.075 Uiso 1 1 calc R . .
C26 C 1.0602(11) 0.0650(6) 1.0830(6) 0.074(4) Uani 1 1 d . . .
H26A H 1.0157 0.0959 1.0681 0.088 Uiso 1 1 calc R . .
H26B H 1.1085 0.0579 1.0504 0.088 Uiso 1 1 calc R . .
C27 C 1.1126(9) 0.0856(5) 1.1419(6) 0.061(4) Uani 1 1 d . . .
H27A H 1.1449 0.1231 1.1338 0.073 Uiso 1 1 calc R . .
H27B H 1.1635 0.0572 1.1538 0.073 Uiso 1 1 calc R . .
C28 C 1.0397(8) 0.0929(5) 1.1969(5) 0.048(3) Uani 1 1 d . . .
H28A H 1.0766 0.1017 1.2355 0.058 Uiso 1 1 calc R . .
H28B H 0.9957 0.1259 1.1881 0.058 Uiso 1 1 calc R . .
C29 C 0.6881(7) 0.0354(4) 1.3491(4) 0.030(2) Uani 1 1 d . . .
H29A H 0.6814 -0.0077 1.3522 0.036 Uiso 1 1 calc R . .
C30 C 0.7114(8) 0.0595(5) 1.4140(4) 0.043(3) Uani 1 1 d . . .
H30A H 0.7229 0.1018 1.4114 0.051 Uiso 1 1 calc R . .
H30B H 0.7712 0.0410 1.4307 0.051 Uiso 1 1 calc R . .
C31 C 0.6251(10) 0.0473(6) 1.4580(5) 0.062(4) Uani 1 1 d . . .
H31A H 0.6199 0.0050 1.4649 0.074 Uiso 1 1 calc R . .
H31B H 0.6387 0.0658 1.4986 0.074 Uiso 1 1 calc R . .
C32 C 0.5276(9) 0.0701(6) 1.4320(6) 0.062(4) Uani 1 1 d . . .
H32A H 0.4746 0.0584 1.4597 0.074 Uiso 1 1 calc R . .
H32B H 0.5292 0.1130 1.4306 0.074 Uiso 1 1 calc R . .
C33 C 0.5071(9) 0.0468(6) 1.3675(6) 0.060(3) Uani 1 1 d . . .
H33A H 0.4466 0.0644 1.3507 0.072 Uiso 1 1 calc R . .
H33B H 0.4973 0.0043 1.3696 0.072 Uiso 1 1 calc R . .
C34 C 0.5924(8) 0.0603(5) 1.3230(5) 0.045(3) Uani 1 1 d . . .
H34A H 0.5783 0.0432 1.2818 0.054 Uiso 1 1 calc R . .
H34B H 0.5987 0.1027 1.3179 0.054 Uiso 1 1 calc R . .
C35 C 0.7399(8) 0.1499(4) 1.0634(4) 0.034(2) Uani 1 1 d . . .
C36 C 0.7338(9) 0.1397(5) 0.9907(4) 0.047(3) Uani 1 1 d . . .
C37 C 0.8097(11) 0.1762(7) 0.9534(5) 0.087(5) Uani 1 1 d . . .
H37A H 0.7958 0.2175 0.9583 0.131 Uiso 1 1 calc R . .
H37B H 0.8051 0.1658 0.9094 0.131 Uiso 1 1 calc R . .
H37C H 0.8753 0.1678 0.9691 0.131 Uiso 1 1 calc R . .
C38 C 0.7621(11) 0.0744(5) 0.9786(5) 0.070(4) Uani 1 1 d . . .
H38A H 0.7181 0.0490 1.0013 0.105 Uiso 1 1 calc R . .
H38B H 0.8291 0.0677 0.9929 0.105 Uiso 1 1 calc R . .
H38C H 0.7565 0.0661 0.9342 0.105 Uiso 1 1 calc R . .
C39 C 0.6323(9) 0.1530(6) 0.9672(5) 0.060(3) Uani 1 1 d . . .
H39A H 0.6172 0.1938 0.9755 0.091 Uiso 1 1 calc R . .
H39B H 0.5856 0.1282 0.9884 0.091 Uiso 1 1 calc R . .
H39C H 0.6282 0.1458 0.9225 0.091 Uiso 1 1 calc R . .
C40 C 0.6128(7) 0.0720(4) 1.0942(4) 0.034(2) Uani 1 1 d . . .
H40A H 0.6033 0.0659 1.0486 0.041 Uiso 1 1 calc R . .
C41 C 0.5137(8) 0.0885(5) 1.1220(6) 0.049(3) Uani 1 1 d . . .
H41A H 0.4898 0.1244 1.1019 0.059 Uiso 1 1 calc R . .
H41B H 0.5229 0.0965 1.1667 0.059 Uiso 1 1 calc R . .
C42 C 0.4361(9) 0.0402(5) 1.1136(7) 0.063(4) Uani 1 1 d . . .
H42A H 0.3753 0.0517 1.1341 0.075 Uiso 1 1 calc R . .
H42B H 0.4216 0.0343 1.0690 0.075 Uiso 1 1 calc R . .
C43 C 0.4753(10) -0.0159(5) 1.1423(6) 0.067(4) Uani 1 1 d . . .
H43A H 0.4272 -0.0472 1.1354 0.081 Uiso 1 1 calc R . .
H43B H 0.4835 -0.0104 1.1875 0.081 Uiso 1 1 calc R . .
C44 C 0.5733(9) -0.0345(5) 1.1150(6) 0.059(3) Uani 1 1 d . . .
H44A H 0.5644 -0.0439 1.0705 0.071 Uiso 1 1 calc R . .
H44B H 0.5974 -0.0697 1.1366 0.071 Uiso 1 1 calc R . .
C45 C 0.6489(8) 0.0154(4) 1.1227(6) 0.050(3) Uani 1 1 d . . .
H45A H 0.6629 0.0215 1.1674 0.060 Uiso 1 1 calc R . .
H45B H 0.7103 0.0039 1.1028 0.060 Uiso 1 1 calc R . .
C46 C 0.8598(9) 0.2362(4) 1.0779(4) 0.044(3) Uani 1 1 d . . .
H46A H 0.8846 0.2291 1.0353 0.053 Uiso 1 1 calc R . .
C47 C 0.8083(13) 0.2923(6) 1.0788(13) 0.156(11) Uani 1 1 d . . .
H47A H 0.7791 0.2982 1.1199 0.187 Uiso 1 1 calc R . .
H47B H 0.7553 0.2920 1.0473 0.187 Uiso 1 1 calc R . .
C48 C 0.8809(18) 0.3439(8) 1.0648(16) 0.171(13) Uani 1 1 d . . .
H48A H 0.9030 0.3406 1.0216 0.205 Uiso 1 1 calc R . .
H48B H 0.8458 0.3811 1.0687 0.205 Uiso 1 1 calc R . .
C49 C 0.966(3) 0.3445(12) 1.1064(10) 0.181(18) Uani 1 1 d . . .
H49A H 1.0111 0.3752 1.0932 0.217 Uiso 1 1 calc R . .
H49B H 0.9448 0.3537 1.1489 0.217 Uiso 1 1 calc R . .
C50 C 1.0136(16) 0.2907(10) 1.1065(11) 0.141(9) Uani 1 1 d . . .
H50A H 1.0685 0.2922 1.1366 0.169 Uiso 1 1 calc R . .
H50B H 1.0409 0.2839 1.0650 0.169 Uiso 1 1 calc R . .
C51 C 0.9458(13) 0.2382(7) 1.1234(8) 0.106(6) Uani 1 1 d . . .
H51A H 0.9828 0.2015 1.1213 0.127 Uiso 1 1 calc R . .
H51B H 0.9220 0.2429 1.1661 0.127 Uiso 1 1 calc R . .
C52 C 1.235(2) 0.4819(8) 1.2384(8) 0.150(10) Uani 1 1 d . . .
H52A H 1.2900 0.4966 1.2137 0.181 Uiso 1 1 calc R . .
H52B H 1.1924 0.5149 1.2486 0.181 Uiso 1 1 calc R . .
C53 C 1.1795(17) 0.4370(10) 1.2025(10) 0.132(7) Uani 1 1 d . . .
H53A H 1.1101 0.4360 1.2138 0.159 Uiso 1 1 calc R . .
H53B H 1.1851 0.4424 1.1572 0.159 Uiso 1 1 calc R . .
C54 C 1.233(3) 0.3848(8) 1.2247(10) 0.206(16) Uani 1 1 d . . .
H54A H 1.1892 0.3508 1.2249 0.247 Uiso 1 1 calc R . .
H54B H 1.2881 0.3764 1.1972 0.247 Uiso 1 1 calc R . .
C55 C 1.266(2) 0.3966(7) 1.2838(11) 0.171(12) Uani 1 1 d . . .
H55A H 1.2225 0.3789 1.3143 0.205 Uiso 1 1 calc R . .
H55B H 1.3319 0.3798 1.2900 0.205 Uiso 1 1 calc R . .
C56 C 0.657(2) 0.8569(9) 0.728(2) 0.197(18) Uani 1 1 d . . .
H56A H 0.7013 0.8864 0.7108 0.236 Uiso 1 1 calc R . .
H56B H 0.6012 0.8766 0.7471 0.236 Uiso 1 1 calc R . .
C57 C 0.698(2) 0.827(2) 0.764(2) 0.26(3) Uani 1 1 d . . .
H57A H 0.6769 0.8422 0.8047 0.309 Uiso 1 1 calc R . .
H57B H 0.7670 0.8393 0.7609 0.309 Uiso 1 1 calc R . .
C58 C 0.705(3) 0.7688(16) 0.7738(13) 0.24(2) Uani 1 1 d . . .
H58A H 0.6596 0.7544 0.8056 0.291 Uiso 1 1 calc R . .
H58B H 0.7717 0.7552 0.7825 0.291 Uiso 1 1 calc R . .
C59 C 0.6691(19) 0.7564(10) 0.7061(11) 0.146(9) Uani 1 1 d . . .
H59A H 0.6192 0.7255 0.7058 0.175 Uiso 1 1 calc R . .
H59B H 0.7242 0.7436 0.6806 0.175 Uiso 1 1 calc R . .
N1 N 0.9593(6) 0.1665(4) 1.4297(3) 0.039(2) Uani 1 1 d . . .
N2 N 0.8293(6) 0.2214(3) 1.4244(3) 0.0311(19) Uani 1 1 d . . .
N3 N 0.9068(5) 0.0511(3) 1.2548(3) 0.0281(18) Uani 1 1 d . . .
N4 N 0.7697(6) 0.0488(3) 1.3059(4) 0.032(2) Uani 1 1 d . . .
N5 N 0.6846(6) 0.1198(3) 1.1037(3) 0.037(2) Uani 1 1 d . . .
N6 N 0.7938(7) 0.1868(4) 1.0956(4) 0.043(2) Uani 1 1 d . . .
O1 O 1.2702(13) 0.4553(8) 1.2929(7) 0.160(6) Uani 1 1 d . . .
O2 O 0.6242(16) 0.8152(12) 0.6791(11) 0.212(8) 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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
N2 Ga1 N1 66.2(3) . . ?
N2 Ga1 C1 32.8(3) . . ?
N1 Ga1 C1 33.3(3) . . ?
N2 Ga1 Ga2 127.9(2) . . ?
N1 Ga1 Ga2 125.5(2) . . ?
C1 Ga1 Ga2 135.0(2) . . ?
N2 Ga1 I1 106.4(2) . . ?
N1 Ga1 I1 105.6(3) . . ?
C1 Ga1 I1 109.7(2) . . ?
Ga2 Ga1 I1 115.23(5) . . ?
N3 Ga2 N4 66.2(3) . . ?
N3 Ga2 Ga3 114.3(2) . . ?
N4 Ga2 Ga3 115.0(3) . . ?
N3 Ga2 Ga1 115.3(2) . . ?
N4 Ga2 Ga1 114.2(2) . . ?
Ga3 Ga2 Ga1 120.17(5) . . ?
N3 Ga2 C18 33.2(3) . . ?
N4 Ga2 C18 32.9(3) . . ?
Ga3 Ga2 C18 119.9(2) . . ?
Ga1 Ga2 C18 119.9(2) . . ?
N5 Ga3 N6 65.4(3) . . ?
N5 Ga3 C35 33.2(3) . . ?
N6 Ga3 C35 32.2(3) . . ?
N5 Ga3 Ga2 130.9(2) . . ?
N6 Ga3 Ga2 130.1(3) . . ?
C35 Ga3 Ga2 140.1(2) . . ?
N5 Ga3 I2 107.2(3) . . ?
N6 Ga3 I2 106.4(3) . . ?
C35 Ga3 I2 110.5(2) . . ?
Ga2 Ga3 I2 109.39(4) . . ?
N2 C1 N1 108.4(8) . . ?
N2 C1 C2 123.6(8) . . ?
N1 C1 C2 128.0(9) . . ?
N2 C1 Ga1 54.1(4) . . ?
N1 C1 Ga1 54.4(5) . . ?
C2 C1 Ga1 177.2(7) . . ?
C3 C2 C4 110.1(10) . . ?
C3 C2 C5 106.5(10) . . ?
C4 C2 C5 110.2(10) . . ?
C3 C2 C1 114.6(8) . . ?
C4 C2 C1 107.9(9) . . ?
C5 C2 C1 107.5(8) . . ?
C11 C6 C7 108.2(18) . . ?
C11 C6 N1 109.4(10) . . ?
C7 C6 N1 110.5(10) . . ?
C6 C7 C8 112.4(13) . . ?
C9 C8 C7 105(2) . . ?
C10 C9 C8 117(2) . . ?
C9 C10 C11 103(3) . . ?
C6 C11 C10 108.8(13) . . ?
N2 C12 C17 112.3(8) . . ?
N2 C12 C13 109.7(8) . . ?
C17 C12 C13 109.5(10) . . ?
C12 C13 C14 110.8(10) . . ?
C15 C14 C13 111.6(11) . . ?
C14 C15 C16 112.8(12) . . ?
C15 C16 C17 111.2(12) . . ?
C12 C17 C16 111.7(9) . . ?
N4 C18 N3 106.7(7) . . ?
N4 C18 C19 124.3(8) . . ?
N3 C18 C19 129.0(8) . . ?
N4 C18 Ga2 53.7(4) . . ?
N3 C18 Ga2 53.0(4) . . ?
C19 C18 Ga2 177.6(7) . . ?
C18 C19 C21 114.9(8) . . ?
C18 C19 C22 110.7(7) . . ?
C21 C19 C22 105.0(9) . . ?
C18 C19 C20 109.9(9) . . ?
C21 C19 C20 106.5(8) . . ?
C22 C19 C20 109.5(8) . . ?
N3 C23 C24 111.1(8) . . ?
N3 C23 C28 106.8(7) . . ?
C24 C23 C28 110.3(8) . . ?
C23 C24 C25 111.2(9) . . ?
C26 C25 C24 110.0(9) . . ?
C25 C26 C27 111.9(10) . . ?
C26 C27 C28 111.3(10) . . ?
C23 C28 C27 111.2(8) . . ?
N4 C29 C34 109.9(7) . . ?
N4 C29 C30 110.2(8) . . ?
C34 C29 C30 111.3(8) . . ?
C29 C30 C31 109.9(9) . . ?
C32 C31 C30 112.6(9) . . ?
C33 C32 C31 111.2(10) . . ?
C32 C33 C34 111.4(10) . . ?
C29 C34 C33 110.5(9) . . ?
N6 C35 N5 108.0(8) . . ?
N6 C35 C36 129.5(8) . . ?
N5 C35 C36 122.5(9) . . ?
N6 C35 Ga3 54.5(5) . . ?
N5 C35 Ga3 53.5(5) . . ?
C36 C35 Ga3 176.0(7) . . ?
C39 C36 C37 109.7(10) . . ?
C39 C36 C38 111.6(10) . . ?
C37 C36 C38 105.0(9) . . ?
C39 C36 C35 109.6(9) . . ?
C37 C36 C35 113.7(9) . . ?
C38 C36 C35 107.2(9) . . ?
N5 C40 C45 111.5(9) . . ?
N5 C40 C41 110.5(8) . . ?
C45 C40 C41 109.7(8) . . ?
C40 C41 C42 112.8(9) . . ?
C43 C42 C41 108.8(10) . . ?
C42 C43 C44 112.7(10) . . ?
C43 C44 C45 109.8(9) . . ?
C40 C45 C44 112.1(10) . . ?
C47 C46 N6 111.6(10) . . ?
C47 C46 C51 109.3(14) . . ?
N6 C46 C51 108.9(9) . . ?
C46 C47 C48 110.6(13) . . ?
C49 C48 C47 113(2) . . ?
C50 C49 C48 111.3(17) . . ?
C49 C50 C51 113(2) . . ?
C46 C51 C50 109.3(13) . . ?
O1 C52 C53 107.2(15) . . ?
C54 C53 C52 98.4(19) . . ?
C55 C54 C53 107.2(16) . . ?
O1 C55 C54 109.9(18) . . ?
C57 C56 O2 103(3) . . ?
C56 C57 C58 135(5) . . ?
C57 C58 C59 91(3) . . ?
C58 C59 O2 107.4(19) . . ?
C1 N1 C6 133.2(8) . . ?
C1 N1 Ga1 92.3(6) . . ?
C6 N1 Ga1 133.8(6) . . ?
C1 N2 C12 130.7(7) . . ?
C1 N2 Ga1 93.1(5) . . ?
C12 N2 Ga1 135.9(6) . . ?
C18 N3 C23 130.0(7) . . ?
C18 N3 Ga2 93.7(5) . . ?
C23 N3 Ga2 131.4(6) . . ?
C18 N4 C29 130.9(7) . . ?
C18 N4 Ga2 93.4(5) . . ?
C29 N4 Ga2 134.8(6) . . ?
C35 N5 C40 131.8(8) . . ?
C35 N5 Ga3 93.2(6) . . ?
C40 N5 Ga3 134.9(6) . . ?
C35 N6 C46 133.6(8) . . ?
C35 N6 Ga3 93.3(6) . . ?
C46 N6 Ga3 132.6(6) . . ?
C55 O1 C52 107.5(16) . . ?
C56 O2 C59 100(2) . . ?
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
I1 Ga1 2.5915(13) . ?
I2 Ga3 2.6017(13) . ?
Ga1 N2 1.968(7) . ?
Ga1 N1 1.973(8) . ?
Ga1 C1 2.426(9) . ?
Ga1 Ga2 2.4292(15) . ?
Ga2 N3 1.969(7) . ?
Ga2 N4 1.985(7) . ?
Ga2 Ga3 2.4246(16) . ?
Ga2 C18 2.459(9) . ?
Ga3 N5 1.951(8) . ?
Ga3 N6 1.974(7) . ?
Ga3 C35 2.422(9) . ?
C1 N2 1.317(12) . ?
C1 N1 1.334(11) . ?
C1 C2 1.543(13) . ?
C2 C3 1.484(16) . ?
C2 C4 1.512(15) . ?
C2 C5 1.536(15) . ?
C6 C11 1.407(17) . ?
C6 C7 1.446(18) . ?
C6 N1 1.457(13) . ?
C7 C8 1.59(2) . ?
C8 C9 1.37(4) . ?
C9 C10 1.27(4) . ?
C10 C11 1.66(3) . ?
C12 N2 1.452(12) . ?
C12 C17 1.490(14) . ?
C12 C13 1.511(16) . ?
C13 C14 1.540(16) . ?
C14 C15 1.459(18) . ?
C15 C16 1.46(2) . ?
C16 C17 1.508(16) . ?
C18 N4 1.340(11) . ?
C18 N3 1.351(11) . ?
C18 C19 1.503(12) . ?
C19 C21 1.527(14) . ?
C19 C22 1.526(13) . ?
C19 C20 1.537(15) . ?
C23 N3 1.461(10) . ?
C23 C24 1.497(14) . ?
C23 C28 1.506(14) . ?
C24 C25 1.511(13) . ?
C25 C26 1.476(16) . ?
C26 C27 1.497(18) . ?
C27 C28 1.545(12) . ?
C29 N4 1.473(10) . ?
C29 C34 1.505(14) . ?
C29 C30 1.505(13) . ?
C30 C31 1.528(13) . ?
C31 C32 1.509(18) . ?
C32 C33 1.485(17) . ?
C33 C34 1.528(13) . ?
C35 N6 1.293(13) . ?
C35 N5 1.329(11) . ?
C35 C36 1.557(13) . ?
C36 C39 1.479(16) . ?
C36 C37 1.542(15) . ?
C36 C38 1.547(16) . ?
C40 N5 1.464(12) . ?
C40 C45 1.493(14) . ?
C40 C41 1.516(13) . ?
C41 C42 1.521(15) . ?
C42 C43 1.500(17) . ?
C43 C44 1.511(16) . ?
C44 C45 1.529(15) . ?
C46 C47 1.448(18) . ?
C46 N6 1.479(12) . ?
C46 C51 1.494(19) . ?
C47 C48 1.55(2) . ?
C48 C49 1.43(3) . ?
C49 C50 1.38(3) . ?
C50 C51 1.54(2) . ?
C52 O1 1.38(2) . ?
C52 C53 1.47(3) . ?
C53 C54 1.46(3) . ?
C54 C55 1.35(3) . ?
C55 O1 1.34(2) . ?
C56 C57 1.16(5) . ?
C56 O2 1.46(3) . ?
C57 C58 1.34(5) . ?
C58 C59 1.53(4) . ?
C59 O2 1.56(3) . ?
