#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:54:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179268 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/88/4318884.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_4318884
loop_
_publ_author_name
'Bing Luo'
'Wayne L. Gladfelter'
_publ_section_title
;
 Synthesis and Structures of Gallium Amido Imido Phenyl Clusters
 (PhGa)4(NHiBu)4(NiBu)2 and (PhGa)7(NHMe)4(NMe)5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6249
_journal_page_last               6257
_journal_paper_doi               10.1021/ic020093g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C51 H66 Ga7 N9'
_chemical_formula_weight         646.58
_chemical_name_common            00247/BL060
_chemical_name_systematic
;
  ?
;
_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                95.795(2)
_cell_angle_beta                 109.347(2)
_cell_angle_gamma                113.013(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4674(13)
_cell_length_b                   15.3881(16)
_cell_length_c                   18.3660(19)
_cell_measurement_reflns_used    6247
_cell_measurement_temperature    173(2)
_cell_volume                     2950.2(5)
_computing_cell_refinement       'Smart, Bruker'
_computing_data_collection       'Smart, Bruker'
_computing_data_reduction        'Saint, Bruker'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Smart CCD, Siemens'
_diffrn_measurement_method       Omega-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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25858
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs. R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13127
_refine_ls_number_restraints     746
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
  [0.00000+1.00000exp(1.00(sinθ/λ)²)]/
    [σ²(Fo²)+0.0000+0.5000*P+(0.0466P)²+0.0000sinθ/λ]
  where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                7315
_reflns_number_total             13127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020093g_2.cif
_cod_data_source_block           (PhGa)7(NHMe)4(NMe)5(Compound2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318884
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
Ga1 Ga 0.65209(5) 0.36444(4) 0.23817(3) 0.04428(14) Uani 1 1 d . . .
Ga2 Ga 0.52191(4) 0.51805(3) 0.22524(3) 0.03768(12) Uani 1 1 d . . .
Ga3 Ga 0.75776(4) 0.55777(3) 0.39427(3) 0.03120(11) Uani 1 1 d . . .
Ga4 Ga 0.81352(5) 0.59024(3) 0.23407(3) 0.04021(13) Uani 1 1 d . . .
Ga5 Ga 0.67557(5) 0.73607(3) 0.21555(3) 0.04292(13) Uani 1 1 d D . .
Ga6 Ga 0.62554(4) 0.69970(3) 0.37906(3) 0.03577(12) Uani 1 1 d . . .
Ga7 Ga 0.91816(4) 0.77590(3) 0.38651(3) 0.03546(12) Uani 1 1 d . . .
N2 N 0.7157(3) 0.4177(2) 0.35543(19) 0.0369(8) Uani 1 1 d . A .
H2N H 0.6484 0.3821 0.3686 0.055(14) Uiso 1 1 calc R . .
N3 N 0.7751(4) 0.4552(3) 0.2088(2) 0.0468(10) Uani 1 1 d . A .
N4 N 0.6523(3) 0.6013(2) 0.19067(19) 0.0367(8) Uani 1 1 d . A .
N5 N 0.8766(3) 0.6365(2) 0.35169(19) 0.0340(8) Uani 1 1 d . A .
N6 N 0.5965(3) 0.5632(2) 0.34270(18) 0.0316(8) Uani 1 1 d . A .
N7 N 0.8084(3) 0.7772(2) 0.43784(19) 0.0344(8) Uani 1 1 d . A .
N8 N 0.5830(4) 0.7414(3) 0.2813(2) 0.0421(9) Uani 1 1 d . A .
H8N H 0.5008 0.6929 0.2496 0.09(2) Uiso 1 1 calc R . .
N9 N 0.8575(3) 0.8178(2) 0.2877(2) 0.0431(9) Uani 1 1 d . A .
H9N H 0.9045 0.8124 0.2588 0.10(2) Uiso 1 1 calc R . .
C1 C 0.5977(13) 0.2217(7) 0.2156(11) 0.047(2) Uani 0.64(2) 1 d PDU A 1
C2 C 0.4847(12) 0.1586(7) 0.2183(8) 0.056(3) Uani 0.64(2) 1 d PDU A 1
H2 H 0.4320 0.1843 0.2291 0.067 Uiso 0.64(2) 1 calc PR A 1
C3 C 0.4465(16) 0.0585(7) 0.2057(7) 0.075(4) Uani 0.64(2) 1 d PDU A 1
H3 H 0.3701 0.0173 0.2099 0.090 Uiso 0.64(2) 1 calc PR A 1
C4 C 0.5194(17) 0.0186(7) 0.1871(6) 0.070(4) Uani 0.64(2) 1 d PDU A 1
H4 H 0.4901 -0.0502 0.1742 0.084 Uiso 0.64(2) 1 calc PR A 1
C5 C 0.6347(18) 0.0803(9) 0.1876(12) 0.079(4) Uani 0.64(2) 1 d PDU A 1
H5 H 0.6893 0.0547 0.1799 0.095 Uiso 0.64(2) 1 calc PR A 1
C6 C 0.6711(16) 0.1795(9) 0.1994(11) 0.062(3) Uani 0.64(2) 1 d PDU A 1
H6 H 0.7488 0.2204 0.1965 0.075 Uiso 0.64(2) 1 calc PR A 1
C1D C 0.638(2) 0.2283(13) 0.219(2) 0.047(2) Uani 0.36(2) 1 d PDU A 2
C2D C 0.534(2) 0.1535(12) 0.2229(15) 0.062(5) Uani 0.36(2) 1 d PDU A 2
H2D H 0.4748 0.1676 0.2370 0.074 Uiso 0.36(2) 1 calc PR A 2
C3D C 0.516(3) 0.0576(12) 0.2058(14) 0.076(6) Uani 0.36(2) 1 d PDU A 2
H3D H 0.4453 0.0062 0.2087 0.091 Uiso 0.36(2) 1 calc PR A 2
C4D C 0.602(3) 0.0373(13) 0.1846(19) 0.068(6) Uani 0.36(2) 1 d PDU A 2
H4D H 0.5887 -0.0285 0.1726 0.082 Uiso 0.36(2) 1 calc PR A 2
C5D C 0.707(3) 0.1108(14) 0.1804(13) 0.072(5) Uani 0.36(2) 1 d PDU A 2
H5D H 0.7647 0.0966 0.1649 0.086 Uiso 0.36(2) 1 calc PR A 2
C6D C 0.723(2) 0.2052(14) 0.200(2) 0.068(6) Uani 0.36(2) 1 d PDU A 2
H6D H 0.7964 0.2568 0.1994 0.082 Uiso 0.36(2) 1 calc PR A 2
C7 C 0.3520(4) 0.5142(3) 0.1709(2) 0.0451(11) Uani 0.576(6) 1 d PDU A 1
C8 C 0.2817(8) 0.4743(7) 0.0876(5) 0.068(3) Uani 0.576(6) 1 d PDU A 1
H8 H 0.3176 0.4513 0.0566 0.081 Uiso 0.576(6) 1 calc PR A 1
C9 C 0.1606(9) 0.4677(10) 0.0496(5) 0.103(5) Uani 0.576(6) 1 d PDU A 1
H9 H 0.1149 0.4410 -0.0067 0.123 Uiso 0.576(6) 1 calc PR A 1
C10 C 0.1083(6) 0.5002(6) 0.0947(3) 0.100(2) Uani 0.576(6) 1 d PDU A 1
H10 H 0.0237 0.4921 0.0697 0.120 Uiso 0.576(6) 1 calc PR A 1
C11 C 0.1772(8) 0.5448(8) 0.1763(5) 0.067(3) Uani 0.576(6) 1 d PDU A 1
H11 H 0.1446 0.5736 0.2062 0.081 Uiso 0.576(6) 1 calc PR A 1
C12 C 0.2951(7) 0.5462(6) 0.2130(4) 0.046(2) Uani 0.576(6) 1 d PDU A 1
H12 H 0.3384 0.5702 0.2696 0.055 Uiso 0.576(6) 1 calc PR A 1
C7D C 0.3520(4) 0.5142(3) 0.1709(2) 0.0451(11) Uani 0.424(6) 1 d PDU A 2
C8D C 0.2483(9) 0.4467(9) 0.1810(6) 0.072(4) Uani 0.424(6) 1 d PDU A 2
H8D H 0.2604 0.4059 0.2152 0.087 Uiso 0.424(6) 1 calc PR A 2
C9D C 0.1274(11) 0.4384(12) 0.1413(8) 0.118(8) Uani 0.424(6) 1 d PDU A 2
H9D H 0.0567 0.3893 0.1463 0.142 Uiso 0.424(6) 1 calc PR A 2
C10D C 0.1083(6) 0.5002(6) 0.0947(3) 0.100(2) Uani 0.424(6) 1 d PDU A 2
H10D H 0.0272 0.4993 0.0731 0.120 Uiso 0.424(6) 1 calc PR A 2
C11D C 0.2085(10) 0.5636(10) 0.0797(8) 0.077(4) Uani 0.424(6) 1 d PDU A 2
H11D H 0.1952 0.6025 0.0440 0.092 Uiso 0.424(6) 1 calc PR A 2
C12D C 0.3290(10) 0.5696(9) 0.1176(7) 0.066(4) Uani 0.424(6) 1 d PDU A 2
H12D H 0.3974 0.6127 0.1068 0.079 Uiso 0.424(6) 1 calc PR A 2
C13 C 0.8216(4) 0.5823(3) 0.5123(2) 0.0322(9) Uani 1 1 d . A .
C14 C 0.9201(5) 0.6694(4) 0.5654(3) 0.0570(14) Uani 1 1 d . . .
H14 H 0.9577 0.7217 0.5444 0.068 Uiso 1 1 calc R A .
C15 C 0.9664(5) 0.6842(4) 0.6472(3) 0.0664(15) Uani 1 1 d . A .
H15 H 1.0350 0.7454 0.6810 0.080 Uiso 1 1 calc R . .
C16 C 0.9150(5) 0.6122(4) 0.6798(3) 0.0601(14) Uani 1 1 d . . .
H16 H 0.9453 0.6225 0.7362 0.072 Uiso 1 1 calc R A .
C17 C 0.8193(5) 0.5249(4) 0.6301(3) 0.0573(13) Uani 1 1 d . A .
H17 H 0.7843 0.4730 0.6522 0.069 Uiso 1 1 calc R . .
C18 C 0.7717(4) 0.5102(3) 0.5482(3) 0.0470(11) Uani 1 1 d . . .
H18 H 0.7027 0.4488 0.5152 0.056 Uiso 1 1 calc R A .
C19 C 0.9409(5) 0.6702(3) 0.1940(3) 0.0577(13) Uani 0.523(9) 1 d PDU A 1
C20 C 0.9183(11) 0.7283(7) 0.1439(6) 0.080(3) Uani 0.523(9) 1 d PDU A 1
H20 H 0.8379 0.7289 0.1256 0.095 Uiso 0.523(9) 1 calc PR A 1
C21 C 1.0113(12) 0.7858(9) 0.1199(8) 0.119(5) Uani 0.523(9) 1 d PDU A 1
H21 H 0.9955 0.8281 0.0882 0.142 Uiso 0.523(9) 1 calc PR A 1
C22 C 1.1273(8) 0.7820(6) 0.1416(5) 0.127(3) Uani 0.523(9) 1 d PDU A 1
H22 H 1.1860 0.8130 0.1190 0.153 Uiso 0.523(9) 1 calc PR A 1
C23 C 1.1527(12) 0.7319(11) 0.1966(8) 0.120(5) Uani 0.523(9) 1 d PDU A 1
H23 H 1.2363 0.7377 0.2202 0.144 Uiso 0.523(9) 1 calc PR A 1
C24 C 1.0585(9) 0.6723(10) 0.2190(7) 0.083(4) Uani 0.523(9) 1 d PDU A 1
H24 H 1.0764 0.6321 0.2524 0.100 Uiso 0.523(9) 1 calc PR A 1
C19D C 0.9409(5) 0.6702(3) 0.1940(3) 0.0577(13) Uani 0.477(9) 1 d PDU A 2
C20D C 0.9158(11) 0.6578(9) 0.1123(6) 0.090(5) Uani 0.477(9) 1 d PDU A 2
H20D H 0.8335 0.6124 0.0736 0.109 Uiso 0.477(9) 1 calc PR A 2
C21D C 1.0095(12) 0.7111(11) 0.0869(7) 0.117(6) Uani 0.477(9) 1 d PDU A 2
H21D H 0.9922 0.6984 0.0315 0.141 Uiso 0.477(9) 1 calc PR A 2
C22D C 1.1273(8) 0.7820(6) 0.1416(5) 0.127(3) Uani 0.477(9) 1 d PDU A 2
H22D H 1.1857 0.8243 0.1233 0.153 Uiso 0.477(9) 1 calc PR A 2
C23D C 1.1598(12) 0.7918(10) 0.2201(7) 0.091(5) Uani 0.477(9) 1 d PDU A 2
H23D H 1.2437 0.8352 0.2580 0.109 Uiso 0.477(9) 1 calc PR A 2
C24D C 1.0669(9) 0.7364(8) 0.2441(6) 0.062(3) Uani 0.477(9) 1 d PDU A 2
H24D H 1.0909 0.7440 0.3000 0.075 Uiso 0.477(9) 1 calc PR A 2
C25 C 0.6378(10) 0.7931(6) 0.1231(4) 0.057(2) Uani 0.82(2) 1 d PDU A 1
C26 C 0.7301(14) 0.8498(7) 0.0995(5) 0.093(3) Uani 0.82(2) 1 d PDU A 1
H26 H 0.8148 0.8590 0.1264 0.112 Uiso 0.82(2) 1 calc PR A 1
C27 C 0.7045(18) 0.8941(8) 0.0381(5) 0.151(6) Uani 0.82(2) 1 d PDU A 1
H27 H 0.7700 0.9317 0.0225 0.181 Uiso 0.82(2) 1 calc PR A 1
C28 C 0.5823(19) 0.8825(10) 0.0001(6) 0.152(7) Uani 0.82(2) 1 d PDU A 1
H28 H 0.5642 0.9151 -0.0402 0.182 Uiso 0.82(2) 1 calc PR A 1
C29 C 0.4873(16) 0.8245(9) 0.0198(6) 0.133(5) Uani 0.82(2) 1 d PDU A 1
H29 H 0.4019 0.8129 -0.0090 0.160 Uiso 0.82(2) 1 calc PR A 1
C30 C 0.5164(12) 0.7823(8) 0.0829(5) 0.084(3) Uani 0.82(2) 1 d PDU A 1
H30 H 0.4507 0.7452 0.0986 0.101 Uiso 0.82(2) 1 calc PR A 1
C25D C 0.585(3) 0.775(3) 0.1232(18) 0.059(6) Uani 0.18(2) 1 d PDU A 2
C26D C 0.661(4) 0.834(3) 0.090(2) 0.087(6) Uani 0.18(2) 1 d PDU A 2
H26D H 0.7485 0.8476 0.1089 0.105 Uiso 0.18(2) 1 calc PR A 2
C27D C 0.612(6) 0.873(3) 0.031(2) 0.149(8) Uani 0.18(2) 1 d PDU A 2
H27D H 0.6648 0.9122 0.0074 0.179 Uiso 0.18(2) 1 calc PR A 2
C28D C 0.487(6) 0.855(4) 0.005(3) 0.144(8) Uani 0.18(2) 1 d PDU A 2
H28D H 0.4535 0.8847 -0.0338 0.173 Uiso 0.18(2) 1 calc PR A 2
C29D C 0.408(5) 0.795(4) 0.037(2) 0.130(7) Uani 0.18(2) 1 d PDU A 2
H29D H 0.3217 0.7825 0.0190 0.155 Uiso 0.18(2) 1 calc PR A 2
C30D C 0.457(4) 0.754(3) 0.094(2) 0.082(6) Uani 0.18(2) 1 d PDU A 2
H30D H 0.4030 0.7096 0.1138 0.098 Uiso 0.18(2) 1 calc PR A 2
C31 C 0.5363(4) 0.7170(3) 0.4469(3) 0.0398(10) Uani 1 1 d . A .
C32 C 0.5896(4) 0.7227(3) 0.5284(3) 0.0491(12) Uani 1 1 d . . .
H32 H 0.6593 0.7078 0.5476 0.059 Uiso 1 1 calc R A .
C33 C 0.5444(5) 0.7494(4) 0.5824(3) 0.0607(14) Uani 1 1 d . A .
H33 H 0.5836 0.7535 0.6375 0.073 Uiso 1 1 calc R . .
C34 C 0.4423(5) 0.7699(3) 0.5551(4) 0.0620(15) Uani 1 1 d . . .
H34 H 0.4130 0.7906 0.5918 0.074 Uiso 1 1 calc R A .
C35 C 0.3828(5) 0.7606(3) 0.4751(4) 0.0582(14) Uani 1 1 d . A .
H35 H 0.3099 0.7719 0.4562 0.070 Uiso 1 1 calc R . .
C36 C 0.4293(4) 0.7344(3) 0.4217(3) 0.0485(12) Uani 1 1 d . . .
H36 H 0.3872 0.7283 0.3664 0.058 Uiso 1 1 calc R A .
C37 C 1.1031(4) 0.8638(3) 0.4471(3) 0.0414(11) Uani 1 1 d . A .
C38 C 1.1772(5) 0.9144(3) 0.4083(3) 0.0553(13) Uani 1 1 d . . .
H38 H 1.1379 0.9053 0.3523 0.066 Uiso 1 1 calc R A .
C39 C 1.3065(5) 0.9774(4) 0.4490(4) 0.0701(17) Uani 1 1 d . A .
H39 H 1.3538 1.0115 0.4210 0.084 Uiso 1 1 calc R . .
C40 C 1.3658(5) 0.9904(4) 0.5295(5) 0.0765(19) Uani 1 1 d . . .
H40 H 1.4543 1.0330 0.5575 0.092 Uiso 1 1 calc R A .
C41 C 1.2974(5) 0.9422(4) 0.5691(3) 0.0622(15) Uani 1 1 d . A .
H41 H 1.3383 0.9507 0.6249 0.075 Uiso 1 1 calc R . .
C42 C 1.1668(4) 0.8798(3) 0.5284(3) 0.0534(13) Uani 1 1 d . . .
H42 H 1.1205 0.8474 0.5576 0.064 Uiso 1 1 calc R A .
N1 N 0.4997(3) 0.3841(3) 0.1985(2) 0.0458(9) Uani 0.811(11) 1 d PD A 1
H1N H 0.4561 0.3546 0.2286 0.055 Uiso 0.811(11) 1 calc PR A 1
C43 C 0.4117(6) 0.3233(5) 0.1167(4) 0.071(3) Uani 0.811(11) 1 d PDU A 1
H43A H 0.3841 0.2540 0.1156 0.106 Uiso 0.811(11) 1 d PR A 1
H43B H 0.4550 0.3393 0.0805 0.106 Uiso 0.811(11) 1 d PR A 1
H43C H 0.3373 0.3361 0.0994 0.106 Uiso 0.811(11) 1 d PR A 1
N1D N 0.4997(3) 0.3841(3) 0.1985(2) 0.0458(9) Uani 0.189(11) 1 d PD A 2
H1ND H 0.4912 0.3798 0.1458 0.055 Uiso 0.189(11) 1 calc PR A 2
C43D C 0.376(2) 0.3002(18) 0.182(2) 0.102(14) Uiso 0.189(11) 1 d PDU A 2
H43D H 0.3083 0.3202 0.1644 0.153 Uiso 0.189(11) 1 d PR A 2
H43E H 0.3810 0.2804 0.2315 0.153 Uiso 0.189(11) 1 d PR A 2
H43F H 0.3581 0.2450 0.1403 0.153 Uiso 0.189(11) 1 d PR A 2
C44 C 0.8181(4) 0.3920(3) 0.3977(3) 0.0469(12) Uani 1 1 d . . .
H44A H 0.7820 0.3211 0.3909 0.070 Uiso 1 1 calc R A .
H44B H 0.8576 0.4258 0.4548 0.070 Uiso 1 1 calc R . .
H44C H 0.8827 0.4121 0.3754 0.070 Uiso 1 1 calc R . .
C45 C 0.7962(6) 0.4189(4) 0.1418(4) 0.086(2) Uani 1 1 d . . .
H45A H 0.7162 0.3890 0.0938 0.129 Uiso 1 1 calc R A .
H45B H 0.8263 0.3697 0.1534 0.129 Uiso 1 1 calc R . .
H45C H 0.8604 0.4732 0.1327 0.129 Uiso 1 1 calc R . .
C46 C 0.5990(5) 0.5616(4) 0.1001(3) 0.0541(13) Uani 1 1 d . . .
H46A H 0.5154 0.5603 0.0755 0.081 Uiso 1 1 calc R A .
H46B H 0.5899 0.4950 0.0873 0.081 Uiso 1 1 calc R . .
H46C H 0.6572 0.6038 0.0794 0.081 Uiso 1 1 calc R . .
C47 C 0.9975(4) 0.6252(3) 0.3869(3) 0.0455(11) Uani 1 1 d . . .
H47A H 1.0212 0.6315 0.4444 0.068 Uiso 1 1 calc R A .
H47B H 1.0665 0.6761 0.3787 0.068 Uiso 1 1 calc R . .
H47C H 0.9829 0.5605 0.3605 0.068 Uiso 1 1 calc R . .
C48 C 0.5037(4) 0.4974(3) 0.3734(3) 0.0468(11) Uani 1 1 d . . .
H48A H 0.4898 0.4299 0.3574 0.070 Uiso 1 1 calc R A .
H48B H 0.4223 0.5002 0.3506 0.070 Uiso 1 1 calc R . .
H48C H 0.5390 0.5199 0.4319 0.070 Uiso 1 1 calc R . .
C49 C 0.8497(5) 0.8702(3) 0.4933(3) 0.0601(14) Uani 1 1 d . . .
H49A H 0.9402 0.9121 0.5073 0.090 Uiso 1 1 calc R A .
H49B H 0.8370 0.8581 0.5419 0.090 Uiso 1 1 calc R . .
H49C H 0.7996 0.9029 0.4678 0.090 Uiso 1 1 calc R . .
C50 C 0.5655(7) 0.8295(5) 0.2901(4) 0.105(3) Uani 1 1 d . . .
H50A H 0.6283 0.8757 0.3421 0.158 Uiso 1 1 calc R A .
H50B H 0.4794 0.8122 0.2872 0.158 Uiso 1 1 calc R . .
H50C H 0.5769 0.8600 0.2472 0.158 Uiso 1 1 calc R . .
C51 C 0.8885(5) 0.9229(3) 0.3091(3) 0.0587(14) Uani 1 1 d . . .
H51A H 0.8508 0.9337 0.3461 0.088 Uiso 1 1 calc R A .
H51B H 0.8539 0.9417 0.2606 0.088 Uiso 1 1 calc R . .
H51C H 0.9812 0.9626 0.3348 0.088 Uiso 1 1 calc R . .
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'
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
N3 Ga1 N1 107.07(16) . . ?
N3 Ga1 C1 125.1(4) . . ?
N1 Ga1 C1 108.1(4) . . ?
N3 Ga1 N2 104.38(15) . . ?
N1 Ga1 N2 101.49(14) . . ?
C1 Ga1 N2 108.2(5) . . ?
N3 Ga1 C1D 114.4(7) . . ?
N1 Ga1 C1D 120.2(7) . . ?
C1 Ga1 C1D 12.8(7) . . ?
N2 Ga1 C1D 107.4(10) . . ?
N1 Ga2 N6 106.52(14) . . ?
>N1 Ga2 N4 107.95(15) . . ?
N6 Ga2 N4 106.07(13) . . ?
N1 Ga2 C7 107.32(17) . . ?
N6 Ga2 C7 115.10(15) . . ?
N4 Ga2 C7 113.49(17) . . ?
N6 Ga3 N5 107.73(13) . . ?
N6 Ga3 C13 114.99(14) . . ?
N5 Ga3 C13 116.76(15) . . ?
N6 Ga3 N2 104.31(13) . . ?
N5 Ga3 N2 107.92(14) . . ?
C13 Ga3 N2 104.12(15) . . ?
N3 Ga4 N5 107.52(14) . . ?
N3 Ga4 N4 108.74(15) . . ?
N5 Ga4 N4 104.88(13) . . ?
N3 Ga4 C19 111.88(18) . . ?
N5 Ga4 C19 111.39(17) . . ?
N4 Ga4 C19 112.09(18) . . ?
N8 Ga5 N4 107.05(14) . . ?
N8 Ga5 N9 104.86(16) . . ?
N4 Ga5 N9 106.18(15) . . ?
N8 Ga5 C25 114.1(3) . . ?
N4 Ga5 C25 116.4(3) . . ?
N9 Ga5 C25 107.4(3) . . ?
N8 Ga5 C25D 99.6(13) . . ?
N4 Ga5 C25D 115.0(13) . . ?
N9 Ga5 C25D 122.5(12) . . ?
C25 Ga5 C25D 17.5(11) . . ?
N7 Ga6 N8 105.60(15) . . ?
N7 Ga6 C31 109.97(16) . . ?
N8 Ga6 C31 114.72(16) . . ?
N7 Ga6 N6 106.02(13) . . ?
N8 Ga6 N6 104.56(14) . . ?
C31 Ga6 N6 115.17(15) . . ?
N7 Ga7 N5 105.41(14) . . ?
N7 Ga7 C37 117.02(16) . . ?
N5 Ga7 C37 113.91(16) . . ?
N7 Ga7 N9 104.59(15) . . ?
N5 Ga7 N9 107.03(14) . . ?
C37 Ga7 N9 108.10(17) . . ?
C44 N2 Ga1 109.5(2) . . ?
C44 N2 Ga3 114.0(3) . . ?
Ga1 N2 Ga3 116.89(16) . . ?
C44 N2 H2N 105.1 . . ?
Ga1 N2 H2N 105.1 . . ?
Ga3 N2 H2N 105.1 . . ?
C45 N3 Ga1 118.1(3) . . ?
C45 N3 Ga4 117.6(3) . . ?
Ga1 N3 Ga4 119.29(18) . . ?
C46 N4 Ga5 109.0(3) . . ?
C46 N4 Ga2 106.3(3) . . ?
Ga5 N4 Ga2 109.01(16) . . ?
C46 N4 Ga4 105.7(3) . . ?
Ga5 N4 Ga4 113.59(16) . . ?
Ga2 N4 Ga4 112.88(16) . . ?
C47 N5 Ga3 107.3(2) . . ?
C47 N5 Ga7 108.8(2) . . ?
Ga3 N5 Ga7 109.46(15) . . ?
C47 N5 Ga4 106.2(2) . . ?
Ga3 N5 Ga4 112.96(16) . . ?
Ga7 N5 Ga4 111.91(15) . . ?
C48 N6 Ga3 106.8(2) . . ?
C48 N6 Ga2 108.6(2) . . ?
Ga3 N6 Ga2 113.97(15) . . ?
C48 N6 Ga6 108.1(2) . . ?
Ga3 N6 Ga6 108.09(14) . . ?
Ga2 N6 Ga6 111.08(15) . . ?
C49 N7 Ga7 115.7(3) . . ?
C49 N7 Ga6 115.7(3) . . ?
Ga7 N7 Ga6 119.06(16) . . ?
C50 N8 Ga5 114.2(3) . . ?
C50 N8 Ga6 114.2(3) . . ?
Ga5 N8 Ga6 117.29(17) . . ?
C50 N8 H8N 102.8 . . ?
Ga5 N8 H8N 102.8 . . ?
Ga6 N8 H8N 102.8 . . ?
C51 N9 Ga5 111.5(3) . . ?
C51 N9 Ga7 110.1(3) . . ?
Ga5 N9 Ga7 114.92(17) . . ?
C51 N9 H9N 106.6 . . ?
Ga5 N9 H9N 106.6 . . ?
Ga7 N9 H9N 106.6 . . ?
C2 C1 C6 116.5(8) . . ?
C2 C1 Ga1 120.5(7) . . ?
C6 C1 Ga1 123.0(7) . . ?
C1 C2 C3 121.7(8) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 120.3(9) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 120.0(9) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 122.3(9) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C2D C1D C6D 118.2(13) . . ?
C2D C1D Ga1 118.2(12) . . ?
C6D C1D Ga1 123.5(13) . . ?
C1D C2D C3D 120.3(13) . . ?
C1D C2D H2D 119.9 . . ?
C3D C2D H2D 119.9 . . ?
C4D C3D C2D 119.7(13) . . ?
C4D C3D H3D 120.2 . . ?
C2D C3D H3D 120.2 . . ?
C3D C4D C5D 121.5(13) . . ?
C3D C4D H4D 119.3 . . ?
C5D C4D H4D 119.3 . . ?
C6D C5D C4D 117.3(13) . . ?
C6D C5D H5D 121.4 . . ?
C4D C5D H5D 121.4 . . ?
C5D C6D C1D 123.0(13) . . ?
C5D C6D H6D 118.5 . . ?
C1D C6D H6D 118.5 . . ?
C12 C7 C8 116.7(5) . . ?
C12 C7 Ga2 122.0(4) . . ?
C8 C7 Ga2 121.2(4) . . ?
C9 C8 C7 121.6(7) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 119.1(7) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C7 C12 C11 122.9(7) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C9D C8D H8D 119.8 . . ?
C8D C9D H9D 119.5 . . ?
C12D C11D H11D 120.4 . . ?
C11D C12D H12D 119.1 . . ?
C14 C13 C18 114.6(4) . . ?
C14 C13 Ga3 123.9(3) . . ?
C18 C13 Ga3 121.5(3) . . ?
C15 C14 C13 123.2(5) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 118.5(5) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 122.0(4) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C24 C19 C20 117.1(7) . . ?
C24 C19 Ga4 119.9(6) . . ?
C20 C19 Ga4 122.9(5) . . ?
C19 C20 C21 121.2(10) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.8(10) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 117.0(8) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C22 C23 C24 121.4(11) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 121.6(10) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C21D C20D H20D 119.4 . . ?
C20D C21D H21D 119.7 . . ?
C24D C23D H23D 121.3 . . ?
C23D C24D H24D 116.8 . . ?
C26 C25 C30 116.8(7) . . ?
C26 C25 Ga5 123.0(6) . . ?
C30 C25 Ga5 120.1(5) . . ?
C25 C26 C27 122.7(8) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 H26 118.7 . . ?
C28 C27 C26 118.8(9) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 120.4(8) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.4(9) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 121.8(8) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C26D C25D C30D 119.2(15) . . ?
C26D C25D Ga5 115(2) . . ?
C30D C25D Ga5 125.6(19) . . ?
C25D C26D C27D 120.6(16) . . ?
C25D C26D H26D 119.7 . . ?
C27D C26D H26D 119.7 . . ?
C28D C27D C26D 119.6(17) . . ?
C28D C27D H27D 120.2 . . ?
C26D C27D H27D 120.2 . . ?
C27D C28D C29D 120.2(16) . . ?
C27D C28D H28D 119.9 . . ?
C29D C28D H28D 119.9 . . ?
C30D C29D C28D 119.6(17) . . ?
C30D C29D H29D 120.2 . . ?
C28D C29D H29D 120.2 . . ?
C29D C30D C25D 120.6(16) . . ?
C29D C30D H30D 119.7 . . ?
C25D C30D H30D 119.7 . . ?
C32 C31 C36 115.8(4) . . ?
C32 C31 Ga6 118.9(3) . . ?
C36 C31 Ga6 125.0(4) . . ?
C33 C32 C31 122.5(5) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 119.8(5) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 122.0(5) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C42 C37 C38 115.7(4) . . ?
C42 C37 Ga7 123.7(3) . . ?
C38 C37 Ga7 120.6(4) . . ?
C39 C38 C37 122.1(5) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.5(6) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.5(6) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 122.1(5) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C43 N1 Ga1 112.5(3) . . ?
C43 N1 Ga2 117.2(3) . . ?
Ga1 N1 Ga2 117.29(18) . . ?
C43 N1 H1N 102.2 . . ?
Ga1 N1 H1N 102.2 . . ?
Ga2 N1 H1N 102.2 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.4 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C43 H43F 93.9 . . ?
H43A C43 H43F 27.2 . . ?
H43B C43 H43F 136.6 . . ?
H43C C43 H43F 95.5 . . ?
H43A C43D H43D 110.2 . . ?
H43A C43D H43E 127.7 . . ?
H43D C43D H43E 109.5 . . ?
H43A C43D H43F 23.6 . . ?
H43D C43D H43F 109.5 . . ?
H43E C43D H43F 109.5 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C47 H47A 109.5 . . ?
N5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 H48A 109.5 . . ?
N6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C50 H50A 109.5 . . ?
N8 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N8 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 N3 1.903(4) . ?
Ga1 N1 1.952(4) . ?
Ga1 C1 1.980(10) . ?
Ga1 N2 1.985(3) . ?
Ga1 C1D 2.014(18) . ?
Ga2 N1 1.955(3) . ?
Ga2 N6 1.966(3) . ?
Ga2 N4 1.977(3) . ?
Ga2 C7 1.994(4) . ?
Ga3 N6 1.957(3) . ?
Ga3 N5 1.957(3) . ?
Ga3 C13 1.984(4) . ?
Ga3 N2 1.997(3) . ?
Ga4 N3 1.908(3) . ?
Ga4 N5 1.979(3) . ?
Ga4 N4 1.984(3) . ?
Ga4 C19 2.001(5) . ?
Ga5 N8 1.943(4) . ?
Ga5 N4 1.961(3) . ?
Ga5 N9 1.981(4) . ?
Ga5 C25 1.993(6) . ?
Ga5 C25D 1.996(10) . ?
Ga6 N7 1.942(3) . ?
Ga6 N8 1.946(3) . ?
Ga6 C31 1.986(4) . ?
Ga6 N6 1.988(3) . ?
Ga7 N7 1.906(3) . ?
Ga7 N5 1.978(3) . ?
Ga7 C37 1.985(4) . ?
Ga7 N9 1.998(3) . ?
N2 C44 1.480(5) . ?
N2 H2N 0.9300 . ?
N3 C45 1.444(6) . ?
N4 C46 1.525(5) . ?
N5 C47 1.518(5) . ?
N6 C48 1.521(5) . ?
N7 C49 1.461(5) . ?
N8 C50 1.457(6) . ?
N8 H8N 0.9300 . ?
N9 C51 1.483(5) . ?
N9 H9N 0.9300 . ?
C1 C2 1.384(9) . ?
C1 C6 1.397(9) . ?
C2 C3 1.390(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(10) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1D C2D 1.380(12) . ?
C1D C6D 1.386(12) . ?
C2D C3D 1.389(12) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.377(13) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.387(13) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(12) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7 C12 1.379(7) . ?
C7 C8 1.409(8) . ?
C8 C9 1.393(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C8D C9D 1.386(11) . ?
C8D H8D 0.9500 . ?
C9D H9D 0.9500 . ?
C11D C12D 1.390(11) . ?
C11D H11D 0.9500 . ?
C12D H12D 0.9500 . ?
C13 C14 1.382(6) . ?
C13 C18 1.390(6) . ?
C14 C15 1.378(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.353(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.370(10) . ?
C19 C20 1.384(9) . ?
C20 C21 1.393(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.361(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C20D C21D 1.394(11) . ?
C20D H20D 0.9500 . ?
C21D H21D 0.9500 . ?
C23D C24D 1.378(11) . ?
C23D H23D 0.9500 . ?
C24D H24D 0.9500 . ?
C25 C26 1.376(8) . ?
C25 C30 1.380(8) . ?
C26 C27 1.388(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.363(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C25D C26D 1.379(14) . ?
C25D C30D 1.383(14) . ?
C26D C27D 1.386(14) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.379(14) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.383(14) . ?
C28D H28D 0.9500 . ?
C29D C30D 1.382(14) . ?
C29D H29D 0.9500 . ?
C30D H30D 0.9500 . ?
C31 C32 1.399(6) . ?
C31 C36 1.400(6) . ?
C32 C33 1.393(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.381(6) . ?
C37 C38 1.398(6) . ?
C38 C39 1.390(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.369(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.353(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
N1 C43 1.469(6) . ?
N1 H1N 0.9300 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43F 1.3251 . ?
C43D H43A 1.3986 . ?
C43D H43D 0.9800 . ?
C43D H43E 0.9800 . ?
C43D H43F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
N3 Ga1 N2 C44 -79.6(3) . . . . ?
N1 Ga1 N2 C44 169.2(3) . . . . ?
C1 Ga1 N2 C44 55.6(5) . . . . ?
C1D Ga1 N2 C44 42.2(7) . . . . ?
N3 Ga1 N2 Ga3 51.9(2) . . . . ?
N1 Ga1 N2 Ga3 -59.3(2) . . . . ?
C1 Ga1 N2 Ga3 -172.9(4) . . . . ?
C1D Ga1 N2 Ga3 173.7(7) . . . . ?
N6 Ga3 N2 C44 -169.8(3) . . . . ?
N5 Ga3 N2 C44 75.8(3) . . . . ?
C13 Ga3 N2 C44 -48.9(3) . . . . ?
N6 Ga3 N2 Ga1 60.8(2) . . . . ?
N5 Ga3 N2 Ga1 -53.6(2) . . . . ?
C13 Ga3 N2 Ga1 -178.27(18) . . . . ?
N1 Ga1 N3 C45 -103.2(4) . . . . ?
C1 Ga1 N3 C45 24.6(7) . . . . ?
N2 Ga1 N3 C45 149.7(4) . . . . ?
C1D Ga1 N3 C45 32.6(11) . . . . ?
N1 Ga1 N3 Ga4 51.1(2) . . . . ?
C1 Ga1 N3 Ga4 178.9(6) . . . . ?
N2 Ga1 N3 Ga4 -56.0(2) . . . . ?
C1D Ga1 N3 Ga4 -173.0(10) . . . . ?
N5 Ga4 N3 C45 -146.2(4) . . . . ?
N4 Ga4 N3 C45 100.7(4) . . . . ?
C19 Ga4 N3 C45 -23.6(4) . . . . ?
N5 Ga4 N3 Ga1 59.3(2) . . . . ?
N4 Ga4 N3 Ga1 -53.7(2) . . . . ?
C19 Ga4 N3 Ga1 -178.1(2) . . . . ?
N8 Ga5 N4 C46 125.2(3) . . . . ?
N9 Ga5 N4 C46 -123.2(3) . . . . ?
C25 Ga5 N4 C46 -3.8(5) . . . . ?
C25D Ga5 N4 C46 15.6(14) . . . . ?
N8 Ga5 N4 Ga2 9.57(19) . . . . ?
N9 Ga5 N4 Ga2 121.18(16) . . . . ?
C25 Ga5 N4 Ga2 -119.4(4) . . . . ?
C25D Ga5 N4 Ga2 -100.0(13) . . . . ?
N8 Ga5 N4 Ga4 -117.24(17) . . . . ?
N9 Ga5 N4 Ga4 -5.6(2) . . . . ?
C25 Ga5 N4 Ga4 113.8(4) . . . . ?
C25D Ga5 N4 Ga4 133.2(13) . . . . ?
N1 Ga2 N4 C46 62.0(3) . . . . ?
N6 Ga2 N4 C46 175.8(2) . . . . ?
C7 Ga2 N4 C46 -56.8(3) . . . . ?
N1 Ga2 N4 Ga5 179.34(15) . . . . ?
N6 Ga2 N4 Ga5 -66.82(17) . . . . ?
C7 Ga2 N4 Ga5 60.5(2) . . . . ?
N1 Ga2 N4 Ga4 -53.45(19) . . . . ?
N6 Ga2 N4 Ga4 60.40(18) . . . . ?
C7 Ga2 N4 Ga4 -172.26(16) . . . . ?
N3 Ga4 N4 C46 -62.7(3) . . . . ?
N5 Ga4 N4 C46 -177.5(3) . . . . ?
C19 Ga4 N4 C46 61.5(3) . . . . ?
N3 Ga4 N4 Ga5 177.78(16) . . . . ?
N5 Ga4 N4 Ga5 63.01(19) . . . . ?
C19 Ga4 N4 Ga5 -58.0(2) . . . . ?
N3 Ga4 N4 Ga2 53.03(19) . . . . ?
N5 Ga4 N4 Ga2 -61.74(18) . . . . ?
C19 Ga4 N4 Ga2 177.25(17) . . . . ?
N6 Ga3 N5 C47 -175.5(2) . . . . ?
C13 Ga3 N5 C47 53.3(3) . . . . ?
N2 Ga3 N5 C47 -63.4(3) . . . . ?
N6 Ga3 N5 Ga7 66.58(17) . . . . ?
C13 Ga3 N5 Ga7 -64.6(2) . . . . ?
N2 Ga3 N5 Ga7 178.68(14) . . . . ?
N6 Ga3 N5 Ga4 -58.83(18) . . . . ?
C13 Ga3 N5 Ga4 170.03(15) . . . . ?
N2 Ga3 N5 Ga4 53.26(19) . . . . ?
N7 Ga7 N5 C47 -124.0(3) . . . . ?
C37 Ga7 N5 C47 5.7(3) . . . . ?
N9 Ga7 N5 C47 125.1(3) . . . . ?
N7 Ga7 N5 Ga3 -7.00(19) . . . . ?
C37 Ga7 N5 Ga3 122.62(18) . . . . ?
N9 Ga7 N5 Ga3 -117.96(17) . . . . ?
N7 Ga7 N5 Ga4 119.02(16) . . . . ?
C37 Ga7 N5 Ga4 -111.37(19) . . . . ?
N9 Ga7 N5 Ga4 8.1(2) . . . . ?
N3 Ga4 N5 C47 62.2(3) . . . . ?
N4 Ga4 N5 C47 177.8(2) . . . . ?
C19 Ga4 N5 C47 -60.7(3) . . . . ?
N3 Ga4 N5 Ga3 -55.1(2) . . . . ?
N4 Ga4 N5 Ga3 60.49(18) . . . . ?
C19 Ga4 N5 Ga3 -178.04(19) . . . . ?
N3 Ga4 N5 Ga7 -179.21(16) . . . . ?
N4 Ga4 N5 Ga7 -63.59(18) . . . . ?
C19 Ga4 N5 Ga7 57.9(2) . . . . ?
N5 Ga3 N6 C48 177.1(2) . . . . ?
C13 Ga3 N6 C48 -50.7(3) . . . . ?
N2 Ga3 N6 C48 62.6(3) . . . . ?
N5 Ga3 N6 Ga2 57.22(19) . . . . ?
C13 Ga3 N6 Ga2 -170.67(16) . . . . ?
N2 Ga3 N6 Ga2 -57.30(19) . . . . ?
N5 Ga3 N6 Ga6 -66.79(17) . . . . ?
C13 Ga3 N6 Ga6 65.3(2) . . . . ?
N2 Ga3 N6 Ga6 178.70(15) . . . . ?
N1 Ga2 N6 C48 -61.6(3) . . . . ?
N4 Ga2 N6 C48 -176.4(2) . . . . ?
C7 Ga2 N6 C48 57.2(3) . . . . ?
N1 Ga2 N6 Ga3 57.4(2) . . . . ?
N4 Ga2 N6 Ga3 -57.47(19) . . . . ?
C7 Ga2 N6 Ga3 176.16(18) . . . . ?
N1 Ga2 N6 Ga6 179.73(16) . . . . ?
N4 Ga2 N6 Ga6 64.91(18) . . . . ?
C7 Ga2 N6 Ga6 -61.5(2) . . . . ?
N7 Ga6 N6 C48 124.1(2) . . . . ?
N8 Ga6 N6 C48 -124.6(3) . . . . ?
C31 Ga6 N6 C48 2.3(3) . . . . ?
N7 Ga6 N6 Ga3 8.83(19) . . . . ?
N8 Ga6 N6 Ga3 120.15(17) . . . . ?
C31 Ga6 N6 Ga3 -113.02(18) . . . . ?
N7 Ga6 N6 Ga2 -116.90(16) . . . . ?
N8 Ga6 N6 Ga2 -5.6(2) . . . . ?
C31 Ga6 N6 Ga2 121.26(18) . . . . ?
N5 Ga7 N7 C49 158.7(3) . . . . ?
C37 Ga7 N7 C49 30.9(4) . . . . ?
N9 Ga7 N7 C49 -88.7(3) . . . . ?
N5 Ga7 N7 Ga6 -56.4(2) . . . . ?
C37 Ga7 N7 Ga6 175.83(18) . . . . ?
N9 Ga7 N7 Ga6 56.3(2) . . . . ?
N8 Ga6 N7 C49 90.1(3) . . . . ?
C31 Ga6 N7 C49 -34.2(4) . . . . ?
N6 Ga6 N7 C49 -159.3(3) . . . . ?
N8 Ga6 N7 Ga7 -54.9(2) . . . . ?
C31 Ga6 N7 Ga7 -179.15(18) . . . . ?
N6 Ga6 N7 Ga7 55.7(2) . . . . ?
N4 Ga5 N8 C50 -166.7(4) . . . . ?
N9 Ga5 N8 C50 80.8(4) . . . . ?
C25 Ga5 N8 C50 -36.4(5) . . . . ?
C25D Ga5 N8 C50 -46.6(13) . . . . ?
N4 Ga5 N8 Ga6 55.7(2) . . . . ?
N9 Ga5 N8 Ga6 -56.8(2) . . . . ?
C25 Ga5 N8 Ga6 -174.0(3) . . . . ?
C25D Ga5 N8 Ga6 175.7(13) . . . . ?
N7 Ga6 N8 C50 -83.4(4) . . . . ?
C31 Ga6 N8 C50 37.9(5) . . . . ?
N6 Ga6 N8 C50 165.0(4) . . . . ?
N7 Ga6 N8 Ga5 54.3(2) . . . . ?
C31 Ga6 N8 Ga5 175.53(18) . . . . ?
N6 Ga6 N8 Ga5 -57.4(2) . . . . ?
N8 Ga5 N9 C51 -68.6(3) . . . . ?
N4 Ga5 N9 C51 178.3(3) . . . . ?
C25 Ga5 N9 C51 53.1(4) . . . . ?
C25D Ga5 N9 C51 43.3(16) . . . . ?
N8 Ga5 N9 Ga7 57.5(2) . . . . ?
N4 Ga5 N9 Ga7 -55.6(2) . . . . ?
C25 Ga5 N9 Ga7 179.2(3) . . . . ?
C25D Ga5 N9 Ga7 169.4(16) . . . . ?
N7 Ga7 N9 C51 69.9(3) . . . . ?
N5 Ga7 N9 C51 -178.6(3) . . . . ?
C37 Ga7 N9 C51 -55.5(3) . . . . ?
N7 Ga7 N9 Ga5 -57.0(2) . . . . ?
N5 Ga7 N9 Ga5 54.6(2) . . . . ?
C37 Ga7 N9 Ga5 177.66(18) . . . . ?
N3 Ga1 C1 C2 -161.6(7) . . . . ?
N1 Ga1 C1 C2 -34.2(11) . . . . ?
N2 Ga1 C1 C2 75.0(10) . . . . ?
C1D Ga1 C1 C2 163(7) . . . . ?
N3 Ga1 C1 C6 21.1(15) . . . . ?
N1 Ga1 C1 C6 148.5(12) . . . . ?
N2 Ga1 C1 C6 -102.4(13) . . . . ?
C1D Ga1 C1 C6 -14(6) . . . . ?
C6 C1 C2 C3 0.0(13) . . . . ?
Ga1 C1 C2 C3 -177.5(13) . . . . ?
C1 C2 C3 C4 -2.3(13) . . . . ?
C2 C3 C4 C5 5.2(19) . . . . ?
C3 C4 C5 C6 -6(2) . . . . ?
C4 C5 C6 C1 4(3) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
Ga1 C1 C6 C5 176.7(16) . . . . ?
N3 Ga1 C1D C2D -166.7(13) . . . . ?
N1 Ga1 C1D C2D -37(2) . . . . ?
C1 Ga1 C1D C2D -18(5) . . . . ?
N2 Ga1 C1D C2D 78.0(17) . . . . ?
N3 Ga1 C1D C6D 10(3) . . . . ?
N1 Ga1 C1D C6D 140(2) . . . . ?
C1 Ga1 C1D C6D 159(8) . . . . ?
N2 Ga1 C1D C6D -105(2) . . . . ?
C6D C1D C2D C3D -1(2) . . . . ?
Ga1 C1D C2D C3D 176(2) . . . . ?
C1D C2D C3D C4D -1(2) . . . . ?
C2D C3D C4D C5D 0(4) . . . . ?
C3D C4D C5D C6D 1(5) . . . . ?
C4D C5D C6D C1D -3(5) . . . . ?
C2D C1D C6D C5D 3(4) . . . . ?
Ga1 C1D C6D C5D -174(3) . . . . ?
N1 Ga2 C7 C12 121.8(5) . . . . ?
N6 Ga2 C7 C12 3.4(6) . . . . ?
N4 Ga2 C7 C12 -119.1(5) . . . . ?
N1 Ga2 C7 C8 -55.3(6) . . . . ?
N6 Ga2 C7 C8 -173.6(5) . . . . ?
N4 Ga2 C7 C8 63.9(6) . . . . ?
C12 C7 C8 C9 0.2(10) . . . . ?
Ga2 C7 C8 C9 177.3(7) . . . . ?
C7 C8 C9 C10 -0.5(13) . . . . ?
C8 C9 C10 C11 4.0(16) . . . . ?
C9 C10 C11 C12 -6.9(15) . . . . ?
C8 C7 C12 C11 -3.3(11) . . . . ?
Ga2 C7 C12 C11 179.5(7) . . . . ?
C10 C11 C12 C7 6.7(14) . . . . ?
N6 Ga3 C13 C14 -103.5(4) . . . . ?
N5 Ga3 C13 C14 24.2(4) . . . . ?
N2 Ga3 C13 C14 143.0(4) . . . . ?
N6 Ga3 C13 C18 78.6(4) . . . . ?
N5 Ga3 C13 C18 -153.7(3) . . . . ?
N2 Ga3 C13 C18 -34.9(4) . . . . ?
C18 C13 C14 C15 0.4(7) . . . . ?
Ga3 C13 C14 C15 -177.6(4) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C14 C15 C16 C17 1.5(9) . . . . ?
C15 C16 C17 C18 -2.2(8) . . . . ?
C16 C17 C18 C13 2.1(8) . . . . ?
C14 C13 C18 C17 -1.1(7) . . . . ?
Ga3 C13 C18 C17 177.0(4) . . . . ?
N3 Ga4 C19 C24 -58.6(8) . . . . ?
N5 Ga4 C19 C24 61.8(8) . . . . ?
N4 Ga4 C19 C24 179.0(8) . . . . ?
N3 Ga4 C19 C20 124.4(6) . . . . ?
N5 Ga4 C19 C20 -115.2(6) . . . . ?
N4 Ga4 C19 C20 1.9(6) . . . . ?
C24 C19 C20 C21 0.3(11) . . . . ?
Ga4 C19 C20 C21 177.5(7) . . . . ?
C19 C20 C21 C22 3.9(14) . . . . ?
C20 C21 C22 C23 -9.7(17) . . . . ?
C21 C22 C23 C24 12(2) . . . . ?
C20 C19 C24 C23 1.4(16) . . . . ?
Ga4 C19 C24 C23 -175.8(10) . . . . ?
C22 C23 C24 C19 -8(2) . . . . ?
N8 Ga5 C25 C26 139.5(6) . . . . ?
N4 Ga5 C25 C26 -95.0(7) . . . . ?
N9 Ga5 C25 C26 23.8(7) . . . . ?
C25D Ga5 C25 C26 175(5) . . . . ?
N8 Ga5 C25 C30 -35.9(8) . . . . ?
N4 Ga5 C25 C30 89.6(7) . . . . ?
N9 Ga5 C25 C30 -151.6(6) . . . . ?
C25D Ga5 C25 C30 0(5) . . . . ?
C30 C25 C26 C27 -0.6(10) . . . . ?
Ga5 C25 C26 C27 -176.1(8) . . . . ?
C25 C26 C27 C28 1.3(12) . . . . ?
C26 C27 C28 C29 -3.3(16) . . . . ?
C27 C28 C29 C30 4.5(17) . . . . ?
C26 C25 C30 C29 1.8(12) . . . . ?
Ga5 C25 C30 C29 177.4(8) . . . . ?
C28 C29 C30 C25 -3.7(15) . . . . ?
N8 Ga5 C25D C26D 143(2) . . . . ?
N4 Ga5 C25D C26D -103(2) . . . . ?
N9 Ga5 C25D C26D 28(3) . . . . ?
C25 Ga5 C25D C26D -5(4) . . . . ?
N8 Ga5 C25D C30D -33(4) . . . . ?
N4 Ga5 C25D C30D 81(4) . . . . ?
N9 Ga5 C25D C30D -148(3) . . . . ?
C25 Ga5 C25D C30D 180(8) . . . . ?
C30D C25D C26D C27D 2(2) . . . . ?
Ga5 C25D C26D C27D -174(3) . . . . ?
C25D C26D C27D C28D 2(2) . . . . ?
C26D C27D C28D C29D -3(5) . . . . ?
C27D C28D C29D C30D 1(6) . . . . ?
C28D C29D C30D C25D 3(6) . . . . ?
C26D C25D C30D C29D -4(5) . . . . ?
Ga5 C25D C30D C29D 171(4) . . . . ?
N7 Ga6 C31 C32 -38.9(4) . . . . ?
N8 Ga6 C31 C32 -157.8(3) . . . . ?
N6 Ga6 C31 C32 80.7(4) . . . . ?
N7 Ga6 C31 C36 134.0(4) . . . . ?
N8 Ga6 C31 C36 15.1(4) . . . . ?
N6 Ga6 C31 C36 -106.4(4) . . . . ?
C36 C31 C32 C33 -3.5(7) . . . . ?
Ga6 C31 C32 C33 170.0(4) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
C32 C33 C34 C35 2.4(8) . . . . ?
C33 C34 C35 C36 -2.9(7) . . . . ?
C34 C35 C36 C31 0.0(7) . . . . ?
C32 C31 C36 C35 3.0(7) . . . . ?
Ga6 C31 C36 C35 -170.1(3) . . . . ?
N7 Ga7 C37 C42 39.0(4) . . . . ?
N5 Ga7 C37 C42 -84.5(4) . . . . ?
N9 Ga7 C37 C42 156.7(4) . . . . ?
N7 Ga7 C37 C38 -140.7(3) . . . . ?
N5 Ga7 C37 C38 95.8(4) . . . . ?
N9 Ga7 C37 C38 -23.0(4) . . . . ?
C42 C37 C38 C39 -0.5(7) . . . . ?
Ga7 C37 C38 C39 179.2(4) . . . . ?
C37 C38 C39 C40 1.1(7) . . . . ?
C38 C39 C40 C41 -0.6(8) . . . . ?
C39 C40 C41 C42 -0.4(8) . . . . ?
C38 C37 C42 C41 -0.4(7) . . . . ?
Ga7 C37 C42 C41 179.9(4) . . . . ?
C40 C41 C42 C37 0.9(8) . . . . ?
N3 Ga1 N1 C43 89.5(4) . . . . ?
C1 Ga1 N1 C43 -47.7(7) . . . . ?
N2 Ga1 N1 C43 -161.4(4) . . . . ?
C1D Ga1 N1 C43 -43.3(12) . . . . ?
N3 Ga1 N1 Ga2 -50.9(2) . . . . ?
C1 Ga1 N1 Ga2 171.9(6) . . . . ?
N2 Ga1 N1 Ga2 58.2(2) . . . . ?
C1D Ga1 N1 Ga2 176.3(11) . . . . ?
N6 Ga2 N1 C43 162.0(4) . . . . ?
N4 Ga2 N1 C43 -84.5(4) . . . . ?
C7 Ga2 N1 C43 38.2(5) . . . . ?
N6 Ga2 N1 Ga1 -59.5(2) . . . . ?
N4 Ga2 N1 Ga1 54.0(2) . . . . ?
C7 Ga2 N1 Ga1 176.7(2) . . . . ?
