#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003542.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_7003542
loop_
_publ_author_name
'Chaudhuri, Phalguni'
'Wagner, Rita'
'Pieper, Ulrich'
'Biswas, Biplab'
'Weyhermüller, Thomas'
_publ_section_title
;
 Effect of the substituents on the spin coupling between
 iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s.
 Co(iii) vs Ga(iii)
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1039/b717004a
_journal_year                    2008
_chemical_formula_moiety         '[C60 H69 Cl6 Ga N3 O3], 0.5 (C2H5)3N'
_chemical_formula_sum            'C63 H76.5 Cl6 Ga N3.5 O3'
_chemical_formula_weight         1213.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2999(9)
_cell_length_b                   19.7567(9)
_cell_length_c                   35.0963(15)
_cell_measurement_reflns_used    115476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.91
_cell_volume                     12668.9(10)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1166 images at 0.6 deg. stepwise rotation in omega and phi, 204 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55606
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         8277
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1145
_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)+(0.0001P)²+727.9327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2896
_refine_ls_wR_factor_ref         0.2994
_reflns_number_gt                6560
_reflns_number_total             8277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717004a.txt
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C63 H76.50 Cl6 Ga N3.50 O3'
_cod_database_code               7003542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ga1 Ga 0.27040(7) 0.02204(7) 0.61641(4) 0.0164(4) Uani 1 1 d . . .
O1 O 0.3095(4) 0.0886(4) 0.5826(2) 0.0159(19) Uani 1 1 d . . .
C1 C 0.3773(7) 0.0782(7) 0.5733(3) 0.019(3) Uani 1 1 d . . .
C2 C 0.4135(7) 0.1212(6) 0.5484(4) 0.018(3) Uani 1 1 d . . .
C3 C 0.4858(7) 0.1077(7) 0.5437(4) 0.021(3) Uani 1 1 d . . .
H3 H 0.5117 0.1374 0.5280 0.026 Uiso 1 1 calc R . .
C4 C 0.5250(7) 0.0513(6) 0.5610(3) 0.017(3) Uani 1 1 d . . .
C5 C 0.4895(6) 0.0083(6) 0.5824(3) 0.017(3) Uani 1 1 d . . .
H5 H 0.5148 -0.0297 0.5932 0.021 Uiso 1 1 calc R . .
C6 C 0.4136(7) 0.0181(6) 0.5897(3) 0.017(3) Uani 1 1 d . . .
N7 N 0.3717(5) -0.0177(5) 0.6119(3) 0.019(2) Uani 1 1 d . . .
C8 C 0.3894(6) -0.0838(6) 0.6240(3) 0.016(3) Uani 1 1 d . . .
C9 C 0.3855(7) -0.1009(7) 0.6629(4) 0.021(3) Uani 1 1 d . . .
H9 H 0.3749 -0.0672 0.6811 0.026 Uiso 1 1 calc R . .
C10 C 0.3973(8) -0.1680(7) 0.6742(4) 0.027(3) Uani 1 1 d . . .
C11 C 0.4149(7) -0.2169(8) 0.6492(4) 0.034(4) Uani 1 1 d . . .
H11 H 0.4235 -0.2622 0.6575 0.040 Uiso 1 1 calc R . .
C12 C 0.4199(7) -0.1989(6) 0.6111(4) 0.023(3) Uani 1 1 d . . .
C13 C 0.4091(7) -0.1341(6) 0.5983(4) 0.022(3) Uani 1 1 d . . .
H13 H 0.4149 -0.1233 0.5723 0.026 Uiso 1 1 calc R . .
C14 C 0.3726(7) 0.1805(6) 0.5287(4) 0.020(3) Uani 1 1 d . . .
C15 C 0.4205(8) 0.2161(7) 0.5005(4) 0.035(4) Uani 1 1 d . . .
H15A H 0.4656 0.2320 0.5139 0.052 Uiso 1 1 calc R . .
H15B H 0.3938 0.2548 0.4890 0.052 Uiso 1 1 calc R . .
H15C H 0.4326 0.1843 0.4803 0.052 Uiso 1 1 calc R . .
C16 C 0.3529(8) 0.2333(6) 0.5600(4) 0.028(3) Uani 1 1 d . . .
H16A H 0.3980 0.2492 0.5735 0.042 Uiso 1 1 calc R . .
H16B H 0.3213 0.2119 0.5781 0.042 Uiso 1 1 calc R . .
H16C H 0.3273 0.2718 0.5477 0.042 Uiso 1 1 calc R . .
C17 C 0.3027(7) 0.1560(7) 0.5077(4) 0.023(3) Uani 1 1 d . . .
H17A H 0.2718 0.1331 0.5256 0.035 Uiso 1 1 calc R . .
H17B H 0.3150 0.1242 0.4876 0.035 Uiso 1 1 calc R . .
H17C H 0.2762 0.1947 0.4962 0.035 Uiso 1 1 calc R . .
C18 C 0.6081(7) 0.0447(6) 0.5550(4) 0.019(3) Uani 1 1 d . . .
C19 C 0.6477(8) 0.1047(7) 0.5735(4) 0.031(3) Uani 1 1 d . . .
H19A H 0.6278 0.1467 0.5623 0.046 Uiso 1 1 calc R . .
H19B H 0.7001 0.1016 0.5691 0.046 Uiso 1 1 calc R . .
H19C H 0.6409 0.1044 0.6010 0.046 Uiso 1 1 calc R . .
C20 C 0.6192(7) 0.0434(7) 0.5113(4) 0.029(3) Uani 1 1 d . . .
H20A H 0.5996 0.0852 0.4996 0.043 Uiso 1 1 calc R . .
H20B H 0.5933 0.0044 0.4997 0.043 Uiso 1 1 calc R . .
H20C H 0.6715 0.0398 0.5070 0.043 Uiso 1 1 calc R . .
C21 C 0.6386(7) -0.0197(6) 0.5721(4) 0.023(3) Uani 1 1 d . . .
H21A H 0.6130 -0.0585 0.5602 0.034 Uiso 1 1 calc R . .
H21B H 0.6318 -0.0200 0.5996 0.034 Uiso 1 1 calc R . .
H21C H 0.6909 -0.0227 0.5678 0.034 Uiso 1 1 calc R . .
Cl22 Cl 0.3927(2) -0.1874(2) 0.72209(11) 0.0428(10) Uani 1 1 d . . .
Cl23 Cl 0.4410(3) -0.26248(18) 0.57867(12) 0.0473(11) Uani 1 1 d . . .
O31 O 0.2316(4) -0.0445(4) 0.5789(2) 0.018(2) Uani 1 1 d . . .
C31 C 0.1620(7) -0.0438(6) 0.5743(3) 0.015(3) Uani 1 1 d . . .
C32 C 0.1196(7) -0.0988(6) 0.5581(4) 0.022(3) Uani 1 1 d . . .
C33 C 0.0453(6) -0.0907(6) 0.5553(3) 0.018(3) Uani 1 1 d . . .
H33 H 0.0172 -0.1272 0.5447 0.021 Uiso 1 1 calc R . .
C34 C 0.0058(7) -0.0320(6) 0.5668(3) 0.019(3) Uiso 1 1 d . . .
C35 C 0.0457(7) 0.0196(7) 0.5820(3) 0.019(3) Uani 1 1 d . . .
H35 H 0.0216 0.0599 0.5892 0.023 Uiso 1 1 calc R . .
C36 C 0.1236(6) 0.0153(6) 0.5876(3) 0.014(3) Uani 1 1 d . . .
N37 N 0.1680(5) 0.0607(5) 0.6047(3) 0.019(2) Uani 1 1 d . . .
C38 C 0.1411(7) 0.1219(6) 0.6194(4) 0.019(3) Uani 1 1 d . . .
C39 C 0.1549(8) 0.1827(6) 0.6024(4) 0.026(3) Uani 1 1 d . . .
H39 H 0.1796 0.1843 0.5793 0.031 Uiso 1 1 calc R . .
C40 C 0.1321(8) 0.2416(7) 0.6193(4) 0.030(3) Uani 1 1 d . . .
C41 C 0.0990(8) 0.2419(7) 0.6530(4) 0.033(4) Uani 1 1 d . . .
H41 H 0.0852 0.2832 0.6645 0.040 Uiso 1 1 calc R . .
C42 C 0.0858(7) 0.1808(7) 0.6699(4) 0.029(4) Uani 1 1 d . . .
C43 C 0.1056(7) 0.1201(7) 0.6541(4) 0.025(3) Uani 1 1 d . . .
H43 H 0.0958 0.0783 0.6663 0.030 Uiso 1 1 calc R . .
C44 C 0.1589(7) -0.1633(6) 0.5466(4) 0.025(3) Uani 1 1 d . . .
C45 C 0.2166(7) -0.1472(7) 0.5163(4) 0.029(3) Uani 1 1 d . . .
H45A H 0.2519 -0.1139 0.5269 0.043 Uiso 1 1 calc R . .
H45B H 0.1915 -0.1289 0.4932 0.043 Uiso 1 1 calc R . .
H45C H 0.2424 -0.1888 0.5100 0.043 Uiso 1 1 calc R . .
C46 C 0.1993(7) -0.1961(6) 0.5818(4) 0.026(3) Uani 1 1 d . . .
H46A H 0.2335 -0.1633 0.5938 0.039 Uiso 1 1 calc R . .
H46B H 0.2266 -0.2359 0.5737 0.039 Uiso 1 1 calc R . .
H46C H 0.1637 -0.2100 0.6000 0.039 Uiso 1 1 calc R . .
C47 C 0.1061(8) -0.2151(6) 0.5283(4) 0.028(3) Uani 1 1 d . . .
H47A H 0.1334 -0.2556 0.5214 0.042 Uiso 1 1 calc R . .
H47B H 0.0816 -0.1956 0.5053 0.042 Uiso 1 1 calc R . .
H47C H 0.0696 -0.2275 0.5464 0.042 Uiso 1 1 calc R . .
C48 C -0.0766(7) -0.0322(6) 0.5626(4) 0.023(3) Uani 1 1 d . . .
C49 C -0.1088(7) 0.0385(7) 0.5703(5) 0.032(4) Uani 1 1 d . . .
H49A H -0.1623 0.0365 0.5674 0.048 Uiso 1 1 calc R . .
H49B H -0.0905 0.0711 0.5521 0.048 Uiso 1 1 calc R . .
H49C H -0.0939 0.0527 0.5964 0.048 Uiso 1 1 calc R . .
C50 C -0.1040(7) -0.0537(8) 0.5221(4) 0.033(4) Uani 1 1 d . . .
H50A H -0.1576 -0.0534 0.5202 0.050 Uiso 1 1 calc R . .
H50B H -0.0863 -0.0995 0.5169 0.050 Uiso 1 1 calc R . .
H50C H -0.0854 -0.0221 0.5035 0.050 Uiso 1 1 calc R . .
C51 C -0.1080(8) -0.0810(7) 0.5922(4) 0.036(4) Uani 1 1 d . . .
H51A H -0.1615 -0.0807 0.5893 0.054 Uiso 1 1 calc R . .
H51B H -0.0923 -0.0661 0.6180 0.054 Uiso 1 1 calc R . .
H51C H -0.0899 -0.1269 0.5879 0.054 Uiso 1 1 calc R . .
Cl52 Cl 0.1510(3) 0.31831(19) 0.59755(12) 0.0585(14) Uani 1 1 d . . .
Cl53 Cl 0.0447(2) 0.1796(2) 0.71340(11) 0.0449(11) Uani 1 1 d . . .
O61 O 0.2313(4) -0.0382(4) 0.6545(2) 0.019(2) Uani 1 1 d . . .
C61 C 0.2235(7) -0.0110(6) 0.6880(3) 0.016(3) Uiso 1 1 d . . .
C62 C 0.1816(7) -0.0418(6) 0.7169(4) 0.019(3) Uani 1 1 d . . .
C63 C 0.1821(7) -0.0109(7) 0.7512(4) 0.024(3) Uani 1 1 d . . .
H63 H 0.1551 -0.0312 0.7705 0.029 Uiso 1 1 calc R . .
C64 C 0.2211(7) 0.0508(6) 0.7604(4) 0.021(3) Uani 1 1 d . . .
C65 C 0.2586(7) 0.0812(7) 0.7328(4) 0.026(3) Uani 1 1 d . . .
H65 H 0.2838 0.1224 0.7384 0.031 Uiso 1 1 calc R . .
C66 C 0.2609(7) 0.0529(6) 0.6962(4) 0.019(3) Uani 1 1 d . . .
N67 N 0.2930(6) 0.0775(5) 0.6656(3) 0.020(2) Uani 1 1 d . . .
C68 C 0.3262(7) 0.1427(6) 0.6664(3) 0.017(3) Uani 1 1 d . . .
C69 C 0.3982(8) 0.1494(7) 0.6560(4) 0.028(3) Uani 1 1 d . . .
H69 H 0.4259 0.1105 0.6500 0.034 Uiso 1 1 calc R . .
C70 C 0.4290(8) 0.2130(8) 0.6546(4) 0.034(4) Uani 1 1 d . . .
C71 C 0.3923(8) 0.2701(7) 0.6632(4) 0.029(3) Uani 1 1 d . . .
H71 H 0.4147 0.3135 0.6625 0.034 Uiso 1 1 calc R . .
C72 C 0.3196(8) 0.2620(7) 0.6731(4) 0.032(4) Uani 1 1 d . . .
C73 C 0.2871(8) 0.2007(6) 0.6752(4) 0.027(3) Uani 1 1 d . . .
H73 H 0.2382 0.1971 0.6827 0.032 Uiso 1 1 calc R . .
C74 C 0.1376(7) -0.1069(7) 0.7068(4) 0.025(3) Uani 1 1 d . . .
C75 C 0.1879(8) -0.1649(7) 0.6957(4) 0.034(4) Uani 1 1 d . . .
H75A H 0.2162 -0.1507 0.6742 0.050 Uiso 1 1 calc R . .
H75B H 0.1582 -0.2045 0.6882 0.050 Uiso 1 1 calc R . .
H75C H 0.2214 -0.1765 0.7175 0.050 Uiso 1 1 calc R . .
C76 C 0.0939(8) -0.1297(8) 0.7404(4) 0.037(4) Uani 1 1 d . . .
H76A H 0.1275 -0.1396 0.7624 0.056 Uiso 1 1 calc R . .
H76B H 0.0659 -0.1705 0.7332 0.056 Uiso 1 1 calc R . .
H76C H 0.0601 -0.0936 0.7470 0.056 Uiso 1 1 calc R . .
C77 C 0.0831(7) -0.0918(7) 0.6730(4) 0.030(3) Uani 1 1 d . . .
H77A H 0.1099 -0.0769 0.6511 0.045 Uiso 1 1 calc R . .
H77B H 0.0494 -0.0560 0.6802 0.045 Uiso 1 1 calc R . .
H77C H 0.0553 -0.1328 0.6663 0.045 Uiso 1 1 calc R . .
C78 C 0.2174(8) 0.0797(7) 0.8005(4) 0.029(3) Uani 1 1 d . . .
C79 C 0.2607(10) 0.1448(8) 0.8068(5) 0.051(5) Uani 1 1 d . . .
H79A H 0.2561 0.1605 0.8330 0.077 Uiso 1 1 calc R . .
H79B H 0.2417 0.1794 0.7889 0.077 Uiso 1 1 calc R . .
H79C H 0.3124 0.1363 0.8025 0.077 Uiso 1 1 calc R . .
C80 C 0.1349(9) 0.0955(9) 0.8082(4) 0.046(4) Uani 1 1 d . . .
H80A H 0.1056 0.0543 0.8043 0.069 Uiso 1 1 calc R . .
H80B H 0.1163 0.1307 0.7905 0.069 Uiso 1 1 calc R . .
H80C H 0.1317 0.1113 0.8345 0.069 Uiso 1 1 calc R . .
C81 C 0.2457(9) 0.0264(7) 0.8302(4) 0.035(4) Uani 1 1 d . . .
H81A H 0.2180 -0.0157 0.8263 0.053 Uiso 1 1 calc R . .
H81B H 0.2392 0.0435 0.8560 0.053 Uiso 1 1 calc R . .
H81C H 0.2977 0.0177 0.8270 0.053 Uiso 1 1 calc R . .
Cl82 Cl 0.5184(2) 0.2206(2) 0.64110(12) 0.0511(12) Uani 1 1 d . . .
Cl83 Cl 0.2680(2) 0.33428(18) 0.68265(13) 0.0510(12) Uani 1 1 d . . .
N90 N 0.0000 -0.4566(9) 0.7500 0.078(8) Uani 1 2 d SD . .
C91 C -0.0217(14) -0.3883(14) 0.7551(12) 0.056(12) Uani 0.50 1 d PD A .
H91A H -0.0331 -0.3827 0.7821 0.068 Uiso 0.50 1 calc PR . .
H91B H -0.0680 -0.3812 0.7396 0.068 Uiso 0.50 1 calc PR . .
C92 C 0.0319(17) -0.3302(13) 0.7450(10) 0.046(9) Uani 0.50 1 d PD . .
H92A H 0.0093 -0.2863 0.7500 0.069 Uiso 0.50 1 calc PR A .
H92B H 0.0424 -0.3332 0.7180 0.069 Uiso 0.50 1 calc PR . .
H92C H 0.0775 -0.3346 0.7608 0.069 Uiso 0.50 1 calc PR . .
C93 C 0.040(2) -0.5045(17) 0.7296(7) 0.050(12) Uani 0.50 1 d PD A 1
H93A H 0.0199 -0.5498 0.7349 0.060 Uiso 0.50 1 calc PR A 1
H93B H 0.0912 -0.5040 0.7407 0.060 Uiso 0.50 1 calc PR A 1
C94 C 0.0437(16) -0.4978(17) 0.6855(7) 0.048(10) Uani 0.50 1 d PD A 1
H94A H 0.0735 -0.5346 0.6759 0.072 Uiso 0.50 1 calc PR A 1
H94B H 0.0657 -0.4542 0.6793 0.072 Uiso 0.50 1 calc PR A 1
H94C H -0.0059 -0.5004 0.6735 0.072 Uiso 0.50 1 calc PR A 1
C93X C 0.023(2) -0.4779(17) 0.7141(7) 0.067(16) Uani 0.50 1 d PD A 2
H93C H 0.0523 -0.4405 0.7038 0.080 Uiso 0.50 1 calc PR A 2
H93D H -0.0211 -0.4830 0.6968 0.080 Uiso 0.50 1 calc PR A 2
C94X C 0.069(2) -0.5441(17) 0.7112(11) 0.073(13) Uani 0.50 1 d PD A 2
H94D H 0.0806 -0.5516 0.6846 0.109 Uiso 0.50 1 calc PR A 2
H94E H 0.0407 -0.5825 0.7201 0.109 Uiso 0.50 1 calc PR A 2
H94F H 0.1145 -0.5398 0.7272 0.109 Uiso 0.50 1 calc PR A 2
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Ga1 O61 174.3(3) . . ?
O1 Ga1 O31 100.1(3) . . ?
O61 Ga1 O31 85.3(3) . . ?
O1 Ga1 N7 81.0(4) . . ?
O61 Ga1 N7 100.9(4) . . ?
O31 Ga1 N7 89.2(4) . . ?
O1 Ga1 N37 89.4(4) . . ?
O61 Ga1 N37 89.9(4) . . ?
O31 Ga1 N37 79.8(4) . . ?
N7 Ga1 N37 164.0(4) . . ?
O1 Ga1 N67 95.1(4) . . ?
O61 Ga1 N67 79.4(4) . . ?
O31 Ga1 N67 164.2(4) . . ?
N7 Ga1 N67 97.4(4) . . ?
N37 Ga1 N67 96.2(4) . . ?
C1 O1 Ga1 115.7(7) . . ?
O1 C1 C2 122.9(11) . . ?
O1 C1 C6 116.2(11) . . ?
C2 C1 C6 120.9(11) . . ?
C3 C2 C1 116.8(11) . . ?
C3 C2 C14 122.9(11) . . ?
C1 C2 C14 120.3(11) . . ?
C2 C3 C4 124.0(12) . . ?
C5 C4 C3 119.1(12) . . ?
C5 C4 C18 122.4(11) . . ?
C3 C4 C18 118.4(11) . . ?
C4 C5 C6 121.4(12) . . ?
N7 C6 C5 128.9(11) . . ?
N7 C6 C1 113.5(11) . . ?
C5 C6 C1 117.4(11) . . ?
C6 N7 C8 122.7(10) . . ?
C6 N7 Ga1 113.7(8) . . ?
C8 N7 Ga1 122.1(8) . . ?
C13 C8 N7 121.9(11) . . ?
C13 C8 C9 118.7(12) . . ?
N7 C8 C9 119.4(11) . . ?
C10 C9 C8 119.1(12) . . ?
C11 C10 C9 122.1(13) . . ?
C11 C10 Cl22 119.8(11) . . ?
C9 C10 Cl22 118.1(11) . . ?
C10 C11 C12 118.1(13) . . ?
C13 C12 C11 122.6(12) . . ?
C13 C12 Cl23 119.4(11) . . ?
C11 C12 Cl23 118.0(10) . . ?
C12 C13 C8 119.3(12) . . ?
C17 C14 C15 109.1(11) . . ?
C17 C14 C2 110.6(10) . . ?
C15 C14 C2 111.1(11) . . ?
C17 C14 C16 109.4(10) . . ?
C15 C14 C16 108.0(11) . . ?
C2 C14 C16 108.6(10) . . ?
C21 C18 C19 109.5(11) . . ?
C21 C18 C4 111.2(10) . . ?
C19 C18 C4 109.0(11) . . ?
C21 C18 C20 108.3(11) . . ?
C19 C18 C20 110.4(11) . . ?
C4 C18 C20 108.4(10) . . ?
C31 O31 Ga1 113.5(7) . . ?
O31 C31 C32 123.9(11) . . ?
O31 C31 C36 117.8(10) . . ?
C32 C31 C36 118.3(11) . . ?
C33 C32 C31 117.1(12) . . ?
C33 C32 C44 124.0(12) . . ?
C31 C32 C44 118.9(11) . . ?
C32 C33 C34 126.0(12) . . ?
C35 C34 C33 116.9(11) . . ?
C35 C34 C48 123.9(11) . . ?
C33 C34 C48 119.1(11) . . ?
C34 C35 C36 121.5(12) . . ?
N37 C36 C35 126.8(11) . . ?
N37 C36 C31 113.2(10) . . ?
C35 C36 C31 120.0(11) . . ?
C36 N37 C38 121.7(10) . . ?
C36 N37 Ga1 111.5(8) . . ?
C38 N37 Ga1 125.5(8) . . ?
C39 C38 N37 121.0(11) . . ?
C39 C38 C43 120.2(12) . . ?
N37 C38 C43 118.6(11) . . ?
C38 C39 C40 118.9(13) . . ?
C41 C40 C39 122.5(13) . . ?
C41 C40 Cl52 119.2(11) . . ?
C39 C40 Cl52 118.2(11) . . ?
C40 C41 C42 118.0(13) . . ?
C41 C42 C43 122.4(13) . . ?
C41 C42 Cl53 119.0(11) . . ?
C43 C42 Cl53 118.5(11) . . ?
C42 C43 C38 117.9(12) . . ?
C47 C44 C32 112.0(11) . . ?
C47 C44 C46 108.6(11) . . ?
C32 C44 C46 110.5(11) . . ?
C47 C44 C45 106.5(11) . . ?
C32 C44 C45 110.7(10) . . ?
C46 C44 C45 108.4(11) . . ?
C34 C48 C50 111.2(11) . . ?
C34 C48 C49 111.6(10) . . ?
C50 C48 C49 107.7(11) . . ?
C34 C48 C51 110.1(11) . . ?
C50 C48 C51 109.5(11) . . ?
C49 C48 C51 106.6(11) . . ?
C61 O61 Ga1 115.3(7) . . ?
O61 C61 C62 123.3(11) . . ?
O61 C61 C66 117.3(11) . . ?
C62 C61 C66 119.4(11) . . ?
C63 C62 C61 117.4(11) . . ?
C63 C62 C74 123.7(11) . . ?
C61 C62 C74 118.9(11) . . ?
C62 C63 C64 124.0(12) . . ?
C65 C64 C63 118.7(12) . . ?
C65 C64 C78 122.9(12) . . ?
C63 C64 C78 118.4(11) . . ?
C64 C65 C66 121.2(12) . . ?
N67 C66 C65 128.6(12) . . ?
N67 C66 C61 112.2(11) . . ?
C65 C66 C61 119.2(11) . . ?
C66 N67 C68 121.2(10) . . ?
C66 N67 Ga1 113.5(8) . . ?
C68 N67 Ga1 124.1(8) . . ?
C69 C68 C73 119.1(12) . . ?
C69 C68 N67 119.3(12) . . ?
C73 C68 N67 121.5(11) . . ?
C70 C69 C68 119.3(14) . . ?
C71 C70 C69 122.8(14) . . ?
C71 C70 Cl82 118.4(12) . . ?
C69 C70 Cl82 118.8(12) . . ?
C70 C71 C72 116.6(12) . . ?
C73 C72 C71 122.8(13) . . ?
C73 C72 Cl83 118.4(12) . . ?
C71 C72 Cl83 118.8(10) . . ?
C72 C73 C68 119.3(14) . . ?
C76 C74 C77 107.9(11) . . ?
C76 C74 C75 108.9(12) . . ?
C77 C74 C75 108.7(11) . . ?
C76 C74 C62 111.0(11) . . ?
C77 C74 C62 108.7(11) . . ?
C75 C74 C62 111.5(10) . . ?
C79 C78 C64 113.6(12) . . ?
C79 C78 C81 109.0(13) . . ?
C64 C78 C81 109.6(11) . . ?
C79 C78 C80 107.7(13) . . ?
C64 C78 C80 109.0(12) . . ?
C81 C78 C80 107.8(11) . . ?
C93X N90 C93X 145(3) 2_556 . ?
C93X N90 C93 33.1(17) 2_556 2_556 ?
C93X N90 C93 116.2(19) . 2_556 ?
C93X N90 C93 116.2(19) 2_556 . ?
C93X N90 C93 33.1(17) . . ?
C93 N90 C93 96(3) 2_556 . ?
C93X N90 C91 119.6(19) 2_556 2_556 ?
C93X N90 C91 94(2) . 2_556 ?
C93 N90 C91 149(2) 2_556 2_556 ?
C93 N90 C91 114(2) . 2_556 ?
C93X N90 C91 94(2) 2_556 . ?
C93X N90 C91 119.6(19) . . ?
C93 N90 C91 114(2) 2_556 . ?
C93 N90 C91 149(2) . . ?
C91 N90 C91 36(2) 2_556 . ?
N90 C91 C92 119.1(15) . . ?
N90 C93 C94 119.7(15) . . ?
N90 C93X C94X 119.7(16) . . ?
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 1.935(8) . ?
Ga1 O61 1.956(8) . ?
Ga1 O31 1.965(8) . ?
Ga1 N7 2.027(10) . ?
Ga1 N37 2.045(10) . ?
Ga1 N67 2.068(10) . ?
O1 C1 1.316(15) . ?
C1 C2 1.408(17) . ?
C1 C6 1.465(17) . ?
C2 C3 1.368(17) . ?
C2 C14 1.534(17) . ?
C3 C4 1.442(18) . ?
C4 C5 1.329(17) . ?
C4 C18 1.553(17) . ?
C5 C6 1.439(17) . ?
C6 N7 1.327(16) . ?
N7 C8 1.405(16) . ?
C8 C13 1.404(17) . ?
C8 C9 1.413(17) . ?
C9 C10 1.399(18) . ?
C10 C11 1.36(2) . ?
C10 Cl22 1.729(13) . ?
C11 C12 1.392(19) . ?
C12 C13 1.367(18) . ?
C12 Cl23 1.753(12) . ?
C14 C17 1.520(17) . ?
C14 C15 1.532(19) . ?
C14 C16 1.570(18) . ?
C18 C21 1.502(17) . ?
C18 C19 1.515(18) . ?
C18 C20 1.561(18) . ?
O31 C31 1.275(14) . ?
C31 C32 1.433(17) . ?
C31 C36 1.453(17) . ?
C32 C33 1.367(17) . ?
C32 C44 1.530(18) . ?
C33 C34 1.436(18) . ?
C34 C35 1.347(18) . ?
C34 C48 1.508(18) . ?
C35 C36 1.431(17) . ?
C36 N37 1.332(15) . ?
N37 C38 1.412(16) . ?
C38 C39 1.370(18) . ?
C38 C43 1.415(17) . ?
C39 C40 1.382(19) . ?
C40 C41 1.36(2) . ?
C40 Cl52 1.740(14) . ?
C41 C42 1.37(2) . ?
C42 C43 1.376(19) . ?
C42 Cl53 1.741(14) . ?
C44 C47 1.524(18) . ?
C44 C46 1.545(19) . ?
C44 C45 1.573(18) . ?
C48 C50 1.540(18) . ?
C48 C49 1.546(18) . ?
C48 C51 1.548(19) . ?
O61 C61 1.310(14) . ?
C61 C62 1.437(17) . ?
C61 C66 1.458(17) . ?
C62 C63 1.350(18) . ?
C62 C74 1.548(18) . ?
C63 C64 1.440(19) . ?
C64 C65 1.356(18) . ?
C64 C78 1.525(19) . ?
C65 C66 1.404(18) . ?
C66 N67 1.344(16) . ?
N67 C68 1.424(16) . ?
C68 C69 1.392(18) . ?
C68 C73 1.394(18) . ?
C69 C70 1.38(2) . ?
C70 C71 1.36(2) . ?
C70 Cl82 1.736(15) . ?
C71 C72 1.40(2) . ?
C72 C73 1.353(19) . ?
C72 Cl83 1.755(15) . ?
C74 C76 1.528(19) . ?
C74 C77 1.535(18) . ?
C74 C75 1.534(19) . ?
C78 C79 1.52(2) . ?
C78 C81 1.550(18) . ?
C78 C80 1.58(2) . ?
N90 C93X 1.42(2) 2_556 ?
N90 C93X 1.42(2) . ?
N90 C93 1.42(2) 2_556 ?
N90 C93 1.42(2) . ?
N90 C91 1.42(2) 2_556 ?
N90 C91 1.42(2) . ?
C91 C92 1.56(2) . ?
C93 C94 1.56(2) . ?
C93X C94X 1.56(2) . ?
