#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306626.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_4306626
loop_
_publ_author_name
'Annekathrin Seifert'
'Gerald Linti'
_publ_contact_author_address
;University of Heidelberg
Institute of Inorganic Chemistry
Im Neuenheimer Feld 270
D-69120 Heidelberg
Germany
;
_publ_contact_author_email       gerald.linti@aci.uni-hedielberg.de
_publ_contact_author_fax         Int+6221546617
_publ_contact_author_name        'Gerald Linti'
_publ_contact_author_phone       Int+6221548468
_publ_section_title
;
2,2,6,6-Tetramethylpiperidinogallium as a Terminal and Bridging Ligand in
Homo- and Heteroleptic Chromium, Nickel, and Cobalt Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11398
_journal_page_last               11404
_journal_paper_doi               10.1021/ic801437n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Ni2[Ga(NC9H18)]7
_chemical_formula_sum            'C63 H126 Ga7 N7 Ni2'
_chemical_formula_weight         1587.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 116.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   61.281(6)
_cell_length_b                   13.164(2)
_cell_length_c                   31.559(4)
_cell_measurement_temperature    200(2)
_cell_volume                     22835(8)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE XRED'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_sigmaI/netI    0.1032
_diffrn_reflns_limit_h_max       69
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            71435
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'STOE IPDS I'
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  0.8346
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             9912
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .09
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1114
_refine_ls_number_reflns         17872
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0490
_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)+(0.0615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                10831
_reflns_number_total             17872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801437n_si_001_4.cif
_cod_data_source_block           aks86mon_comp_5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4306626
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
Ni1 Ni 0.162951(14) 1.15256(5) 0.12594(2) 0.02658(17) Uani 1 1 d . . .
Ni2 Ni 0.167928(14) 1.12989(5) 0.05134(2) 0.02620(17) Uani 1 1 d . . .
Ni3 Ni -0.004716(14) 0.63910(5) -0.21460(2) 0.02710(18) Uani 1 1 d . . .
Ga1 Ga 0.144036(14) 1.07021(5) 0.16024(2) 0.03841(18) Uani 1 1 d . . .
Ga2 Ga 0.178262(13) 1.25331(5) 0.18835(2) 0.03367(17) Uani 1 1 d . . .
Ga3 Ga 0.187367(13) 1.02656(5) 0.02511(2) 0.03453(17) Uani 1 1 d . . .
Ga4 Ga 0.158022(13) 1.22163(5) -0.01289(2) 0.03451(17) Uani 1 1 d . . .
Ga5 Ga 0.163996(12) 0.99159(5) 0.09504(2) 0.03038(16) Uani 1 1 d . . .
Ga6 Ga 0.133189(12) 1.21197(5) 0.05602(2) 0.03083(16) Uani 1 1 d . . .
Ga7 Ga 0.197211(12) 1.21500(5) 0.11293(2) 0.03026(16) Uani 1 1 d . . .
Ga8 Ga 0.031807(12) 0.71295(5) -0.21737(2) 0.03096(16) Uani 1 1 d . . .
Ga9 Ga -0.028517(14) 0.54611(5) -0.19481(2) 0.03978(18) Uani 1 1 d . . .
Ga10 Ga 0.006654(13) 0.73000(5) -0.14952(2) 0.03515(17) Uani 1 1 d . . .
Ga11 Ga 0.0000 0.48915(7) -0.2500 0.0347(2) Uani 1 2 d S . .
N1 N 0.13178(10) 1.0169(4) 0.19958(18) 0.0434(14) Uani 1 1 d . . .
N2 N 0.18403(9) 1.3311(4) 0.24174(16) 0.0351(12) Uani 1 1 d . . .
N3 N 0.20205(10) 0.9604(4) -0.00794(17) 0.0394(13) Uani 1 1 d . . .
N4 N 0.15719(11) 1.2855(4) -0.06635(18) 0.0445(14) Uani 1 1 d . . .
N5 N 0.16172(9) 0.8490(4) 0.10235(17) 0.0359(12) Uani 1 1 d . . .
N6 N 0.10410(9) 1.2797(3) 0.01342(17) 0.0343(12) Uani 1 1 d . . .
N7 N 0.22535(10) 1.2937(4) 0.14630(19) 0.0425(14) Uani 1 1 d . . .
N8 N 0.05920(10) 0.7864(4) -0.17418(18) 0.0402(13) Uani 1 1 d . . .
N9 N -0.04800(11) 0.4779(4) -0.17199(19) 0.0465(14) Uani 1 1 d . . .
N10 N 0.00968(10) 0.7997(4) -0.09555(17) 0.0424(14) Uani 1 1 d . . .
N11 N 0.0000 0.3457(6) -0.2500 0.075(3) Uani 1 2 d S . .
C1 C 0.14476(13) 0.9347(5) 0.2344(2) 0.0428(16) Uani 1 1 d . . .
C2 C 0.12669(15) 0.8497(5) 0.2313(3) 0.055(2) Uani 1 1 d . . .
H2A H 0.1216 0.8131 0.2010 0.066 Uiso 1 1 calc R . .
H2B H 0.1351 0.8004 0.2571 0.066 Uiso 1 1 calc R . .
C3 C 0.10428(15) 0.8896(6) 0.2345(3) 0.063(2) Uani 1 1 d . . .
H3A H 0.0929 0.8329 0.2307 0.075 Uiso 1 1 calc R . .
H3B H 0.1090 0.9206 0.2660 0.075 Uiso 1 1 calc R . .
C4 C 0.09188(15) 0.9677(7) 0.1965(3) 0.068(2) Uani 1 1 d . . .
H4A H 0.0776 0.9948 0.1997 0.081 Uiso 1 1 calc R . .
H4B H 0.0858 0.9340 0.1653 0.081 Uiso 1 1 calc R . .
C5 C 0.10827(16) 1.0568(6) 0.1976(3) 0.062(2) Uani 1 1 d . . .
C6 C 0.16455(16) 0.8924(6) 0.2230(3) 0.062(2) Uani 1 1 d . . .
H6A H 0.1575 0.8719 0.1897 0.093 Uiso 1 1 calc R . .
H6B H 0.1721 0.8334 0.2431 0.093 Uiso 1 1 calc R . .
H6C H 0.1769 0.9447 0.2287 0.093 Uiso 1 1 calc R . .
C7 C 0.15779(17) 0.9744(7) 0.2866(3) 0.072(3) Uani 1 1 d . . .
H7A H 0.1666 1.0373 0.2876 0.108 Uiso 1 1 calc R . .
H7B H 0.1693 0.9231 0.3066 0.108 Uiso 1 1 calc R . .
H7C H 0.1456 0.9877 0.2982 0.108 Uiso 1 1 calc R . .
C8 C 0.09541(17) 1.1169(7) 0.1510(3) 0.088(3) Uani 1 1 d . . .
H8A H 0.0928 1.0723 0.1243 0.132 Uiso 1 1 calc R . .
H8B H 0.1056 1.1745 0.1513 0.132 Uiso 1 1 calc R . .
H8C H 0.0797 1.1420 0.1479 0.132 Uiso 1 1 calc R . .
C9 C 0.1130(2) 1.1310(7) 0.2389(4) 0.094(3) Uani 1 1 d . . .
H9A H 0.1182 1.0925 0.2684 0.140 Uiso 1 1 calc R . .
H9B H 0.0980 1.1679 0.2326 0.140 Uiso 1 1 calc R . .
H9C H 0.1257 1.1794 0.2419 0.140 Uiso 1 1 calc R . .
C10 C 0.16875(12) 1.4249(5) 0.2373(2) 0.0397(16) Uani 1 1 d . . .
C11 C 0.15682(14) 1.4146(6) 0.2712(2) 0.0531(19) Uani 1 1 d . . .
H11A H 0.1483 1.4788 0.2709 0.064 Uiso 1 1 calc R . .
H11B H 0.1445 1.3599 0.2596 0.064 Uiso 1 1 calc R . .
C12 C 0.17519(15) 1.3907(6) 0.3220(2) 0.058(2) Uani 1 1 d . . .
H12A H 0.1666 1.3818 0.3419 0.070 Uiso 1 1 calc R . .
H12B H 0.1868 1.4478 0.3349 0.070 Uiso 1 1 calc R . .
C13 C 0.18911(15) 1.2929(5) 0.3228(2) 0.054(2) Uani 1 1 d . . .
H13A H 0.1776 1.2350 0.3129 0.065 Uiso 1 1 calc R . .
H13B H 0.2015 1.2799 0.3555 0.065 Uiso 1 1 calc R . .
C14 C 0.20172(12) 1.2988(5) 0.2900(2) 0.0414(16) Uani 1 1 d . . .
C15 C 0.18337(15) 1.5264(6) 0.2469(3) 0.058(2) Uani 1 1 d . . .
H15A H 0.1925 1.5278 0.2281 0.087 Uiso 1 1 calc R . .
H15B H 0.1947 1.5311 0.2805 0.087 Uiso 1 1 calc R . .
H15C H 0.1721 1.5839 0.2379 0.087 Uiso 1 1 calc R . .
C16 C 0.14875(15) 1.4292(6) 0.1865(2) 0.063(2) Uani 1 1 d . . .
H16A H 0.1387 1.3678 0.1797 0.095 Uiso 1 1 calc R . .
H16B H 0.1562 1.4333 0.1647 0.095 Uiso 1 1 calc R . .
H16C H 0.1386 1.4891 0.1825 0.095 Uiso 1 1 calc R . .
C17 C 0.22452(13) 1.3683(6) 0.3128(2) 0.060(2) Uani 1 1 d . . .
H17A H 0.2200 1.4328 0.3222 0.090 Uiso 1 1 calc R . .
H17B H 0.2309 1.3813 0.2898 0.090 Uiso 1 1 calc R . .
H17C H 0.2370 1.3346 0.3406 0.090 Uiso 1 1 calc R . .
C18 C 0.21043(16) 1.1915(6) 0.2859(3) 0.065(2) Uani 1 1 d . . .
H18A H 0.1963 1.1465 0.2706 0.097 Uiso 1 1 calc R . .
H18B H 0.2210 1.1655 0.3175 0.097 Uiso 1 1 calc R . .
H18C H 0.2195 1.1940 0.2669 0.097 Uiso 1 1 calc R . .
C19 C 0.22891(13) 0.9491(5) 0.0129(2) 0.0471(17) Uani 1 1 d . . .
C20 C 0.23792(15) 0.9689(7) -0.0247(3) 0.065(2) Uani 1 1 d . . .
H20A H 0.2365 1.0424 -0.0320 0.079 Uiso 1 1 calc R . .
H20B H 0.2553 0.9504 -0.0115 0.079 Uiso 1 1 calc R . .
C21 C 0.22391(15) 0.9098(7) -0.0702(3) 0.063(2) Uani 1 1 d . . .
H21A H 0.2299 0.9284 -0.0936 0.076 Uiso 1 1 calc R . .
H21B H 0.2265 0.8360 -0.0638 0.076 Uiso 1 1 calc R . .
C22 C 0.19706(15) 0.9338(5) -0.0898(2) 0.0518(19) Uani 1 1 d . . .
H22A H 0.1880 0.8930 -0.1187 0.062 Uiso 1 1 calc R . .
H22B H 0.1945 1.0064 -0.0988 0.062 Uiso 1 1 calc R . .
C23 C 0.18680(13) 0.9118(5) -0.0544(2) 0.0449(17) Uani 1 1 d . . .
C24 C 0.24014(14) 1.0314(7) 0.0524(3) 0.067(2) Uani 1 1 d . . .
H24A H 0.2343 1.0987 0.0389 0.100 Uiso 1 1 calc R . .
H24B H 0.2579 1.0291 0.0656 0.100 Uiso 1 1 calc R . .
H24C H 0.2352 1.0179 0.0774 0.100 Uiso 1 1 calc R . .
C25 C 0.23845(16) 0.8450(6) 0.0371(3) 0.069(2) Uani 1 1 d . . .
H25A H 0.2317 0.7906 0.0137 0.103 Uiso 1 1 calc R . .
H25B H 0.2334 0.8348 0.0622 0.103 Uiso 1 1 calc R . .
H25C H 0.2562 0.8438 0.0507 0.103 Uiso 1 1 calc R . .
C26 C 0.18383(18) 0.7933(6) -0.0516(3) 0.072(3) Uani 1 1 d . . .
H26A H 0.1775 0.7783 -0.0287 0.108 Uiso 1 1 calc R . .
H26B H 0.1997 0.7604 -0.0417 0.108 Uiso 1 1 calc R . .
H26C H 0.1725 0.7676 -0.0828 0.108 Uiso 1 1 calc R . .
C27 C 0.16135(15) 0.9588(8) -0.0744(3) 0.080(3) Uani 1 1 d . . .
H27A H 0.1626 1.0327 -0.0766 0.120 Uiso 1 1 calc R . .
H27B H 0.1538 0.9429 -0.0536 0.120 Uiso 1 1 calc R . .
H27C H 0.1513 0.9310 -0.1060 0.120 Uiso 1 1 calc R . .
C28 C 0.13362(14) 1.2983(5) -0.1094(2) 0.0499(19) Uani 1 1 d . . .
C29 C 0.13686(16) 1.2787(6) -0.1537(2) 0.059(2) Uani 1 1 d . . .
H29A H 0.1215 1.2951 -0.1817 0.070 Uiso 1 1 calc R . .
H29B H 0.1401 1.2054 -0.1553 0.070 Uiso 1 1 calc R . .
C30 C 0.15740(17) 1.3399(7) -0.1561(3) 0.070(3) Uani 1 1 d . . .
H30A H 0.1592 1.3216 -0.1848 0.084 Uiso 1 1 calc R . .
H30B H 0.1538 1.4134 -0.1573 0.084 Uiso 1 1 calc R . .
C31 C 0.18071(17) 1.3157(7) -0.1122(3) 0.068(2) Uani 1 1 d . . .
H31A H 0.1940 1.3573 -0.1127 0.081 Uiso 1 1 calc R . .
H31B H 0.1849 1.2435 -0.1136 0.081 Uiso 1 1 calc R . .
C32 C 0.17965(15) 1.3341(6) -0.0654(3) 0.056(2) Uani 1 1 d . . .
C33 C 0.11575(15) 1.2227(6) -0.1056(3) 0.066(2) Uani 1 1 d . . .
H33A H 0.1230 1.1547 -0.0993 0.099 Uiso 1 1 calc R . .
H33B H 0.1008 1.2217 -0.1353 0.099 Uiso 1 1 calc R . .
H33C H 0.1119 1.2429 -0.0797 0.099 Uiso 1 1 calc R . .
C34 C 0.12223(17) 1.4074(6) -0.1124(3) 0.073(3) Uani 1 1 d . . .
H34A H 0.1202 1.4200 -0.0838 0.110 Uiso 1 1 calc R . .
H34B H 0.1064 1.4109 -0.1401 0.110 Uiso 1 1 calc R . .
H34C H 0.1331 1.4588 -0.1151 0.110 Uiso 1 1 calc R . .
C35 C 0.1810(2) 1.4505(6) -0.0536(3) 0.090(3) Uani 1 1 d . . .
H35A H 0.1672 1.4856 -0.0785 0.134 Uiso 1 1 calc R . .
H35B H 0.1963 1.4786 -0.0518 0.134 Uiso 1 1 calc R . .
H35C H 0.1806 1.4600 -0.0232 0.134 Uiso 1 1 calc R . .
C36 C 0.20193(16) 1.2823(7) -0.0258(3) 0.078(3) Uani 1 1 d . . .
H36A H 0.2007 1.2085 -0.0305 0.118 Uiso 1 1 calc R . .
H36B H 0.2024 1.2986 0.0049 0.118 Uiso 1 1 calc R . .
H36C H 0.2168 1.3069 -0.0266 0.118 Uiso 1 1 calc R . .
C37 C 0.18491(11) 0.7888(5) 0.1203(2) 0.0358(15) Uani 1 1 d . . .
C38 C 0.18837(14) 0.7411(5) 0.0787(2) 0.0472(17) Uani 1 1 d . . .
H38A H 0.2029 0.6965 0.0913 0.057 Uiso 1 1 calc R . .
H38B H 0.1911 0.7956 0.0600 0.057 Uiso 1 1 calc R . .
C39 C 0.16550(16) 0.6779(6) 0.0464(3) 0.067(2) Uani 1 1 d . . .
H39A H 0.1638 0.6194 0.0644 0.081 Uiso 1 1 calc R . .
H39B H 0.1676 0.6510 0.0191 0.081 Uiso 1 1 calc R . .
C40 C 0.14189(16) 0.7447(5) 0.0280(2) 0.064(2) Uani 1 1 d . . .
H40A H 0.1426 0.7972 0.0061 0.076 Uiso 1 1 calc R . .
H40B H 0.1275 0.7015 0.0102 0.076 Uiso 1 1 calc R . .
C41 C 0.13919(13) 0.7971(5) 0.0695(2) 0.0487(19) Uani 1 1 d . . .
C42 C 0.18615(14) 0.7050(5) 0.1557(2) 0.0464(18) Uani 1 1 d . . .
H42A H 0.1837 0.7354 0.1816 0.070 Uiso 1 1 calc R . .
H42B H 0.2021 0.6718 0.1683 0.070 Uiso 1 1 calc R . .
H42C H 0.1734 0.6545 0.1395 0.070 Uiso 1 1 calc R . .
C43 C 0.20578(13) 0.8642(5) 0.1471(2) 0.0509(19) Uani 1 1 d . . .
H43A H 0.2066 0.9142 0.1249 0.076 Uiso 1 1 calc R . .
H43B H 0.2212 0.8271 0.1620 0.076 Uiso 1 1 calc R . .
H43C H 0.2028 0.8991 0.1715 0.076 Uiso 1 1 calc R . .
C44 C 0.13029(16) 0.7164(6) 0.0952(3) 0.064(2) Uani 1 1 d . . .
H44A H 0.1300 0.7473 0.1232 0.097 Uiso 1 1 calc R . .
H44B H 0.1415 0.6583 0.1049 0.097 Uiso 1 1 calc R . .
H44C H 0.1139 0.6932 0.0736 0.097 Uiso 1 1 calc R . .
C45 C 0.11962(15) 0.8787(6) 0.0485(4) 0.094(4) Uani 1 1 d . . .
H45A H 0.1257 0.9338 0.0356 0.141 Uiso 1 1 calc R . .
H45B H 0.1156 0.9056 0.0732 0.141 Uiso 1 1 calc R . .
H45C H 0.1050 0.8491 0.0232 0.141 Uiso 1 1 calc R . .
C46 C 0.08079(12) 1.2225(5) -0.0072(2) 0.0402(16) Uani 1 1 d . . .
C47 C 0.06298(13) 1.2722(5) -0.0536(2) 0.0517(19) Uani 1 1 d . . .
H47A H 0.0470 1.2380 -0.0650 0.062 Uiso 1 1 calc R . .
H47B H 0.0690 1.2621 -0.0777 0.062 Uiso 1 1 calc R . .
C48 C 0.05965(14) 1.3872(6) -0.0482(3) 0.059(2) Uani 1 1 d . . .
H48A H 0.0489 1.4169 -0.0794 0.071 Uiso 1 1 calc R . .
H48B H 0.0520 1.3979 -0.0267 0.071 Uiso 1 1 calc R . .
C49 C 0.08449(13) 1.4386(5) -0.0283(3) 0.0536(19) Uani 1 1 d . . .
H49A H 0.0825 1.5115 -0.0233 0.064 Uiso 1 1 calc R . .
H49B H 0.0911 1.4337 -0.0518 0.064 Uiso 1 1 calc R . .
C50 C 0.10304(12) 1.3918(5) 0.0188(2) 0.0425(16) Uani 1 1 d . . .
C51 C 0.06845(15) 1.2095(6) 0.0257(3) 0.063(2) Uani 1 1 d . . .
H51A H 0.0610 1.2739 0.0279 0.095 Uiso 1 1 calc R . .
H51B H 0.0806 1.1892 0.0572 0.095 Uiso 1 1 calc R . .
H51C H 0.0559 1.1570 0.0129 0.095 Uiso 1 1 calc R . .
C52 C 0.08678(13) 1.1140(5) -0.0186(3) 0.055(2) Uani 1 1 d . . .
H52A H 0.0952 1.1190 -0.0387 0.082 Uiso 1 1 calc R . .
H52B H 0.0717 1.0755 -0.0352 0.082 Uiso 1 1 calc R . .
H52C H 0.0973 1.0791 0.0108 0.082 Uiso 1 1 calc R . .
C53 C 0.09698(16) 1.4247(6) 0.0594(3) 0.063(2) Uani 1 1 d . . .
H53A H 0.1075 1.3881 0.0883 0.094 Uiso 1 1 calc R . .
H53B H 0.0799 1.4089 0.0509 0.094 Uiso 1 1 calc R . .
H53C H 0.0997 1.4979 0.0647 0.094 Uiso 1 1 calc R . .
C54 C 0.12852(13) 1.4346(5) 0.0302(3) 0.0546(19) Uani 1 1 d . . .
H54A H 0.1402 1.4107 0.0615 0.082 Uiso 1 1 calc R . .
H54B H 0.1280 1.5090 0.0301 0.082 Uiso 1 1 calc R . .
H54C H 0.1335 1.4112 0.0063 0.082 Uiso 1 1 calc R . .
C55 C 0.24915(12) 1.2456(5) 0.1766(2) 0.0393(15) Uani 1 1 d . . .
C56 C 0.26213(16) 1.3054(6) 0.2228(3) 0.067(2) Uani 1 1 d . . .
H56A H 0.2788 1.2782 0.2407 0.080 Uiso 1 1 calc R . .
H56B H 0.2533 1.2955 0.2423 0.080 Uiso 1 1 calc R . .
C57 C 0.26371(18) 1.4217(6) 0.2144(3) 0.086(3) Uani 1 1 d . . .
H57A H 0.2714 1.4577 0.2450 0.103 Uiso 1 1 calc R . .
H57B H 0.2738 1.4332 0.1975 0.103 Uiso 1 1 calc R . .
C58 C 0.23788(16) 1.4627(6) 0.1848(3) 0.064(2) Uani 1 1 d . . .
H58A H 0.2388 1.5358 0.1783 0.077 Uiso 1 1 calc R . .
H58B H 0.2284 1.4563 0.2032 0.077 Uiso 1 1 calc R . .
C59 C 0.22459(12) 1.4058(5) 0.1377(2) 0.0422(16) Uani 1 1 d . . .
C60 C 0.26588(16) 1.2346(6) 0.1526(3) 0.068(2) Uani 1 1 d . . .
H60A H 0.2721 1.3015 0.1498 0.103 Uiso 1 1 calc R . .
H60B H 0.2567 1.2053 0.1211 0.103 Uiso 1 1 calc R . .
H60C H 0.2795 1.1899 0.1715 0.103 Uiso 1 1 calc R . .
C61 C 0.24377(13) 1.1363(5) 0.1878(3) 0.055(2) Uani 1 1 d . . .
H61A H 0.2333 1.1394 0.2040 0.082 Uiso 1 1 calc R . .
H61B H 0.2591 1.1024 0.2082 0.082 Uiso 1 1 calc R . .
H61C H 0.2355 1.0980 0.1583 0.082 Uiso 1 1 calc R . .
C62 C 0.23524(18) 1.4376(7) 0.1036(3) 0.075(3) Uani 1 1 d . . .
H62A H 0.2282 1.3952 0.0752 0.113 Uiso 1 1 calc R . .
H62B H 0.2529 1.4288 0.1192 0.113 Uiso 1 1 calc R . .
H62C H 0.2313 1.5091 0.0948 0.113 Uiso 1 1 calc R . .
C63 C 0.19803(15) 1.4377(5) 0.1145(4) 0.080(3) Uani 1 1 d . . .
H63A H 0.1904 1.4197 0.1351 0.120 Uiso 1 1 calc R . .
H63B H 0.1896 1.4027 0.0841 0.120 Uiso 1 1 calc R . .
H63C H 0.1969 1.5113 0.1093 0.120 Uiso 1 1 calc R . .
C64 C 0.08203(12) 0.7343(5) -0.1430(2) 0.0408(16) Uani 1 1 d . . .
C65 C 0.09350(17) 0.7867(6) -0.0945(2) 0.071(3) Uani 1 1 d . . .
H65A H 0.0838 0.7697 -0.0774 0.086 Uiso 1 1 calc R . .
H65B H 0.1101 0.7589 -0.0761 0.086 Uiso 1 1 calc R . .
C66 C 0.09522(16) 0.9007(7) -0.0966(3) 0.085(3) Uani 1 1 d . . .
H66A H 0.1068 0.9189 -0.1094 0.101 Uiso 1 1 calc R . .
H66B H 0.1014 0.9293 -0.0644 0.101 Uiso 1 1 calc R . .
C67 C 0.07017(14) 0.9460(6) -0.1281(2) 0.057(2) Uani 1 1 d . . .
H67A H 0.0591 0.9336 -0.1133 0.068 Uiso 1 1 calc R . .
H67B H 0.0718 1.0204 -0.1303 0.068 Uiso 1 1 calc R . .
C68 C 0.05899(12) 0.9004(5) -0.1778(2) 0.0385(15) Uani 1 1 d . . .
C69 C 0.10124(15) 0.7319(6) -0.1626(3) 0.064(2) Uani 1 1 d . . .
H69A H 0.0932 0.7159 -0.1964 0.097 Uiso 1 1 calc R . .
H69B H 0.1135 0.6799 -0.1458 0.097 Uiso 1 1 calc R . .
H69C H 0.1092 0.7984 -0.1579 0.097 Uiso 1 1 calc R . .
C70 C 0.07566(15) 0.6227(6) -0.1386(3) 0.063(2) Uani 1 1 d . . .
H70A H 0.0698 0.5895 -0.1695 0.095 Uiso 1 1 calc R . .
H70B H 0.0629 0.6203 -0.1278 0.095 Uiso 1 1 calc R . .
H70C H 0.0902 0.5874 -0.1159 0.095 Uiso 1 1 calc R . .
C71 C 0.07149(19) 0.9408(6) -0.2075(3) 0.073(3) Uani 1 1 d . . .
H71A H 0.0659 0.9017 -0.2368 0.109 Uiso 1 1 calc R . .
H71B H 0.0892 0.9339 -0.1895 0.109 Uiso 1 1 calc R . .
H71C H 0.0673 1.0126 -0.2150 0.109 Uiso 1 1 calc R . .
C72 C 0.03233(13) 0.9342(5) -0.2031(3) 0.057(2) Uani 1 1 d . . .
H72A H 0.0250 0.9084 -0.2356 0.086 Uiso 1 1 calc R . .
H72B H 0.0315 1.0086 -0.2036 0.086 Uiso 1 1 calc R . .
H72C H 0.0234 0.9073 -0.1864 0.086 Uiso 1 1 calc R . .
C73 C -0.07473(14) 0.4993(6) -0.1943(3) 0.064(2) Uani 1 1 d . . .
C74 C -0.08910(14) 0.4059(6) -0.1914(3) 0.058(2) Uani 1 1 d . . .
H74A H -0.1063 0.4256 -0.2015 0.069 Uiso 1 1 calc R . .
H74B H -0.0888 0.3533 -0.2135 0.069 Uiso 1 1 calc R . .
C75 C -0.07887(18) 0.3610(7) -0.1417(3) 0.080(3) Uani 1 1 d . . .
H75A H -0.0803 0.4111 -0.1196 0.096 Uiso 1 1 calc R . .
H75B H -0.0882 0.2995 -0.1417 0.096 Uiso 1 1 calc R . .
C76 C -0.05228(18) 0.3337(7) -0.1260(3) 0.082(3) Uani 1 1 d . . .
H76A H -0.0512 0.2820 -0.1478 0.098 Uiso 1 1 calc R . .
H76B H -0.0457 0.3032 -0.0941 0.098 Uiso 1 1 calc R . .
C77 C -0.03645(15) 0.4265(6) -0.1249(2) 0.055(2) Uani 1 1 d . . .
C78 C -0.08242(18) 0.5202(11) -0.2472(4) 0.133(6) Uani 1 1 d . . .
H78A H -0.0770 0.4642 -0.2606 0.199 Uiso 1 1 calc R . .
H78B H -0.0750 0.5838 -0.2505 0.199 Uiso 1 1 calc R . .
H78C H -0.1002 0.5259 -0.2639 0.199 Uiso 1 1 calc R . .
C79 C -0.0812(2) 0.5933(7) -0.1719(6) 0.147(6) Uani 1 1 d . . .
H79A H -0.0798 0.5750 -0.1407 0.221 Uiso 1 1 calc R . .
H79B H -0.0979 0.6150 -0.1923 0.221 Uiso 1 1 calc R . .
H79C H -0.0699 0.6490 -0.1687 0.221 Uiso 1 1 calc R . .
C80 C -0.0327(2) 0.4961(9) -0.0835(3) 0.108(4) Uani 1 1 d . . .
H80A H -0.0300 0.5658 -0.0911 0.162 Uiso 1 1 calc R . .
H80B H -0.0184 0.4733 -0.0552 0.162 Uiso 1 1 calc R . .
H80C H -0.0471 0.4938 -0.0777 0.162 Uiso 1 1 calc R . .
C81 C -0.01127(17) 0.3884(7) -0.1178(3) 0.082(3) Uani 1 1 d . . .
H81A H -0.0010 0.4466 -0.1161 0.123 Uiso 1 1 calc R . .
H81B H -0.0132 0.3450 -0.1445 0.123 Uiso 1 1 calc R . .
H81C H -0.0037 0.3493 -0.0884 0.123 Uiso 1 1 calc R . .
C82 C 0.02619(13) 0.7629(5) -0.0471(2) 0.0461(17) Uani 1 1 d . . .
C83 C 0.01214(17) 0.7562(7) -0.0174(3) 0.067(2) Uani 1 1 d . . .
H83A H 0.0236 0.7401 0.0157 0.080 Uiso 1 1 calc R . .
H83B H 0.0002 0.7002 -0.0295 0.080 Uiso 1 1 calc R . .
C84 C -0.00131(17) 0.8556(7) -0.0183(3) 0.071(3) Uani 1 1 d . . .
H84A H -0.0107 0.8471 0.0002 0.085 Uiso 1 1 calc R . .
H84B H 0.0106 0.9110 -0.0038 0.085 Uiso 1 1 calc R . .
C85 C -0.01856(15) 0.8835(7) -0.0692(3) 0.068(2) Uani 1 1 d . . .
H85A H -0.0267 0.9486 -0.0694 0.082 Uiso 1 1 calc R . .
H85B H -0.0313 0.8306 -0.0826 0.082 Uiso 1 1 calc R . .
C86 C -0.00522(14) 0.8937(6) -0.1003(2) 0.054(2) Uani 1 1 d . . .
C87 C 0.03430(17) 0.6565(6) -0.0519(3) 0.070(2) Uani 1 1 d . . .
H87A H 0.0200 0.6141 -0.0696 0.104 Uiso 1 1 calc R . .
H87B H 0.0437 0.6273 -0.0204 0.104 Uiso 1 1 calc R . .
H87C H 0.0444 0.6592 -0.0687 0.104 Uiso 1 1 calc R . .
C88 C 0.04905(15) 0.8289(7) -0.0206(3) 0.069(2) Uani 1 1 d . . .
H88A H 0.0578 0.8361 -0.0399 0.103 Uiso 1 1 calc R . .
H88B H 0.0597 0.7964 0.0095 0.103 Uiso 1 1 calc R . .
H88C H 0.0442 0.8962 -0.0145 0.103 Uiso 1 1 calc R . .
C89 C 0.01044(18) 0.9943(6) -0.0880(3) 0.075(3) Uani 1 1 d . . .
H89A H 0.0215 0.9954 -0.0542 0.112 Uiso 1 1 calc R . .
H89B H -0.0004 1.0534 -0.0961 0.112 Uiso 1 1 calc R . .
H89C H 0.0199 0.9964 -0.1062 0.112 Uiso 1 1 calc R . .
C90 C -0.02425(17) 0.9035(7) -0.1528(3) 0.079(3) Uani 1 1 d . . .
H90A H -0.0337 0.8405 -0.1628 0.118 Uiso 1 1 calc R . .
H90B H -0.0158 0.9155 -0.1725 0.118 Uiso 1 1 calc R . .
H90C H -0.0352 0.9604 -0.1561 0.118 Uiso 1 1 calc R . .
C91 C -0.02227(13) 0.2903(5) -0.2805(2) 0.0450(17) Uani 1 1 d . . .
C92 C -0.01871(17) 0.2209(6) -0.3164(3) 0.066(2) Uani 1 1 d . . .
H92A H -0.0189 0.2614 -0.3430 0.079 Uiso 1 1 calc R . .
H92B H -0.0318 0.1694 -0.3292 0.079 Uiso 1 1 calc R . .
C93 C 0.0067(3) 0.1682(10) -0.2886(5) 0.056(4) Uani 0.50 1 d PD . .
H93A H 0.0112 0.1397 -0.3127 0.067 Uiso 0.50 1 calc PR . .
H93B H 0.0039 0.1096 -0.2720 0.067 Uiso 0.50 1 calc PR . .
C94 C -0.04171(14) 0.3692(5) -0.3097(3) 0.064(2) Uani 1 1 d . . .
H94A H -0.0455 0.4121 -0.2884 0.096 Uiso 1 1 calc R . .
H94B H -0.0565 0.3341 -0.3317 0.096 Uiso 1 1 calc R . .
H94C H -0.0355 0.4116 -0.3275 0.096 Uiso 1 1 calc R . .
C95 C -0.0313(2) 0.2273(7) -0.2507(3) 0.082(3) Uani 1 1 d . . .
H95A H -0.0438 0.1776 -0.2706 0.099 Uiso 1 1 calc R . .
H95B H -0.0384 0.2716 -0.2347 0.099 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'
Ni Ni 0.3393 1.1124 '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
Ga1 Ni1 Ga2 88.02(4) . . ?
Ga1 Ni1 Ga6 105.96(4) . . ?
Ga2 Ni1 Ga6 119.80(4) . . ?
Ga1 Ni1 Ga5 82.88(4) . . ?
Ga2 Ni1 Ga5 146.50(4) . . ?
Ga6 Ni1 Ga5 93.69(4) . . ?
Ga1 Ni1 Ga7 158.07(4) . . ?
Ga2 Ni1 Ga7 83.71(4) . . ?
Ga6 Ni1 Ga7 95.75(4) . . ?
Ga5 Ni1 Ga7 92.89(4) . . ?
Ga1 Ni1 Ni2 135.36(4) . . ?
Ga2 Ni1 Ni2 136.39(4) . . ?
Ga6 Ni1 Ni2 60.96(3) . . ?
Ga5 Ni1 Ni2 57.86(3) . . ?
Ga7 Ni1 Ni2 54.37(4) . . ?
Ga3 Ni2 Ga4 88.13(4) . . ?
Ga3 Ni2 Ga7 105.82(4) . . ?
Ga4 Ni2 Ga7 107.99(4) . . ?
Ga3 Ni2 Ga5 87.42(4) . . ?
Ga4 Ni2 Ga5 154.61(4) . . ?
Ga7 Ni2 Ga5 97.27(4) . . ?
Ga3 Ni2 Ga6 157.88(4) . . ?
Ga4 Ni2 Ga6 85.43(4) . . ?
Ga7 Ni2 Ga6 96.29(4) . . ?
Ga5 Ni2 Ga6 89.37(4) . . ?
Ga3 Ni2 Ni1 137.27(4) . . ?
Ga4 Ni2 Ni1 134.16(4) . . ?
Ga7 Ni2 Ni1 61.26(3) . . ?
Ga5 Ni2 Ni1 57.31(3) . . ?
Ga6 Ni2 Ni1 54.86(4) . . ?
Ga9 Ni3 Ga10 90.79(4) . . ?
Ga9 Ni3 Ga8 101.99(4) . 2_554 ?
Ga10 Ni3 Ga8 116.47(4) . 2_554 ?
Ga9 Ni3 Ga11 84.47(4) . . ?
Ga10 Ni3 Ga11 147.57(4) . . ?
Ga8 Ni3 Ga11 95.87(3) 2_554 . ?
Ga9 Ni3 Ga8 162.38(4) . . ?
Ga10 Ni3 Ga8 84.35(4) . . ?
Ga8 Ni3 Ga8 95.33(4) 2_554 . ?
Ga11 Ni3 Ga8 90.57(3) . . ?
Ga9 Ni3 Ni3 133.43(4) . 2_554 ?
Ga10 Ni3 Ni3 135.78(4) . 2_554 ?
Ga8 Ni3 Ni3 61.61(3) 2_554 2_554 ?
Ga11 Ni3 Ni3 57.21(2) . 2_554 ?
Ga8 Ni3 Ni3 53.78(4) . 2_554 ?
N1 Ga1 Ni1 168.45(18) . . ?
N1 Ga1 Ga5 137.54(17) . . ?
Ni1 Ga1 Ga5 50.76(3) . . ?
N2 Ga2 Ni1 165.87(17) . . ?
N3 Ga3 Ni2 167.13(17) . . ?
N4 Ga4 Ni2 165.02(19) . . ?
N5 Ga5 Ni1 145.43(16) . . ?
N5 Ga5 Ni2 149.71(16) . . ?
Ni1 Ga5 Ni2 64.82(3) . . ?
N5 Ga5 Ga1 100.53(17) . . ?
Ni1 Ga5 Ga1 46.35(2) . . ?
Ni2 Ga5 Ga1 108.19(3) . . ?
N6 Ga6 Ni1 158.97(16) . . ?
N6 Ga6 Ni2 136.71(16) . . ?
Ni1 Ga6 Ni2 64.18(3) . . ?
N7 Ga7 Ni2 158.47(19) . . ?
N7 Ga7 Ni1 136.92(19) . . ?
Ni2 Ga7 Ni1 64.37(3) . . ?
N8 Ga8 Ni3 160.66(18) . 2_554 ?
N8 Ga8 Ni3 134.60(18) . . ?
Ni3 Ga8 Ni3 64.61(4) 2_554 . ?
N9 Ga9 Ni3 173.10(18) . . ?
N10 Ga10 Ni3 167.67(18) . . ?
N11 Ga11 Ni3 147.21(2) . 2_554 ?
N11 Ga11 Ni3 147.21(2) . . ?
Ni3 Ga11 Ni3 65.59(4) 2_554 . ?
C1 N1 C5 118.0(5) . . ?
C1 N1 Ga1 121.7(4) . . ?
C5 N1 Ga1 120.3(4) . . ?
C14 N2 C10 117.8(5) . . ?
C14 N2 Ga2 121.9(4) . . ?
C10 N2 Ga2 120.0(4) . . ?
C19 N3 C23 118.9(5) . . ?
C19 N3 Ga3 120.8(4) . . ?
C23 N3 Ga3 120.2(4) . . ?
C28 N4 C32 118.6(5) . . ?
C28 N4 Ga4 120.2(5) . . ?
C32 N4 Ga4 120.9(4) . . ?
C41 N5 C37 117.1(5) . . ?
C41 N5 Ga5 117.8(4) . . ?
C37 N5 Ga5 117.3(4) . . ?
C46 N6 C50 118.0(5) . . ?
C46 N6 Ga6 119.2(4) . . ?
C50 N6 Ga6 117.1(4) . . ?
C55 N7 C59 118.6(5) . . ?
C55 N7 Ga7 121.4(4) . . ?
C59 N7 Ga7 119.5(4) . . ?
C64 N8 C68 119.2(5) . . ?
C64 N8 Ga8 121.4(4) . . ?
C68 N8 Ga8 118.6(4) . . ?
C73 N9 C77 119.4(6) . . ?
C73 N9 Ga9 118.7(4) . . ?
C77 N9 Ga9 119.8(5) . . ?
C82 N10 C86 118.3(5) . . ?
C82 N10 Ga10 121.6(4) . . ?
C86 N10 Ga10 120.1(4) . . ?
C91 N11 C91 120.4(7) 2_554 . ?
C91 N11 Ga11 119.8(4) 2_554 . ?
C91 N11 Ga11 119.8(4) . . ?
N1 C1 C6 108.2(5) . . ?
N1 C1 C2 110.1(6) . . ?
C6 C1 C2 110.2(6) . . ?
N1 C1 C7 112.9(6) . . ?
C6 C1 C7 106.4(6) . . ?
C2 C1 C7 109.0(6) . . ?
C3 C2 C1 112.9(6) . . ?
C4 C3 C2 109.5(6) . . ?
C3 C4 C5 114.1(7) . . ?
N1 C5 C4 109.8(6) . . ?
N1 C5 C8 107.0(6) . . ?
C4 C5 C8 108.4(8) . . ?
N1 C5 C9 111.5(7) . . ?
C4 C5 C9 112.2(7) . . ?
C8 C5 C9 107.8(7) . . ?
N2 C10 C16 107.5(5) . . ?
N2 C10 C11 109.1(5) . . ?
C16 C10 C11 108.9(6) . . ?
N2 C10 C15 113.6(6) . . ?
C16 C10 C15 107.2(6) . . ?
C11 C10 C15 110.4(5) . . ?
C12 C11 C10 112.8(6) . . ?
C11 C12 C13 109.6(6) . . ?
C12 C13 C14 112.7(6) . . ?
N2 C14 C18 107.4(5) . . ?
N2 C14 C13 110.3(6) . . ?
C18 C14 C13 107.9(6) . . ?
N2 C14 C17 113.8(6) . . ?
C18 C14 C17 107.8(6) . . ?
C13 C14 C17 109.5(6) . . ?
N3 C19 C20 110.3(6) . . ?
N3 C19 C25 114.1(6) . . ?
C20 C19 C25 110.1(6) . . ?
N3 C19 C24 107.2(5) . . ?
C20 C19 C24 108.4(6) . . ?
C25 C19 C24 106.5(6) . . ?
C21 C20 C19 113.4(7) . . ?
C22 C21 C20 109.7(6) . . ?
C21 C22 C23 112.6(6) . . ?
N3 C23 C27 108.3(5) . . ?
N3 C23 C22 110.8(6) . . ?
C27 C23 C22 107.1(6) . . ?
N3 C23 C26 114.0(6) . . ?
C27 C23 C26 107.5(7) . . ?
C22 C23 C26 108.8(6) . . ?
N4 C28 C29 110.6(6) . . ?
N4 C28 C33 107.1(5) . . ?
C29 C28 C33 110.7(7) . . ?
N4 C28 C34 112.4(6) . . ?
C29 C28 C34 109.5(6) . . ?
C33 C28 C34 106.5(7) . . ?
C28 C29 C30 113.7(6) . . ?
C31 C30 C29 107.9(6) . . ?
C30 C31 C32 115.1(7) . . ?
N4 C32 C31 110.0(6) . . ?
N4 C32 C36 107.6(6) . . ?
C31 C32 C36 108.2(7) . . ?
N4 C32 C35 111.9(7) . . ?
C31 C32 C35 111.3(6) . . ?
C36 C32 C35 107.7(7) . . ?
N5 C37 C43 106.5(5) . . ?
N5 C37 C42 112.6(5) . . ?
C43 C37 C42 107.4(5) . . ?
N5 C37 C38 110.8(5) . . ?
C43 C37 C38 109.5(6) . . ?
C42 C37 C38 109.9(5) . . ?
C37 C38 C39 110.5(6) . . ?
C38 C39 C40 111.0(6) . . ?
C41 C40 C39 111.2(6) . . ?
N5 C41 C45 106.9(5) . . ?
N5 C41 C40 112.5(6) . . ?
C45 C41 C40 107.6(7) . . ?
N5 C41 C44 112.3(6) . . ?
C45 C41 C44 108.3(7) . . ?
C40 C41 C44 109.0(6) . . ?
N6 C46 C47 110.0(5) . . ?
N6 C46 C51 115.1(5) . . ?
C47 C46 C51 109.7(6) . . ?
N6 C46 C52 106.7(5) . . ?
C47 C46 C52 108.1(5) . . ?
C51 C46 C52 106.9(6) . . ?
C46 C47 C48 112.7(6) . . ?
C49 C48 C47 108.9(6) . . ?
C48 C49 C50 113.3(6) . . ?
N6 C50 C49 109.7(5) . . ?
N6 C50 C54 107.3(5) . . ?
C49 C50 C54 108.5(6) . . ?
N6 C50 C53 114.3(6) . . ?
C49 C50 C53 109.9(6) . . ?
C54 C50 C53 107.0(6) . . ?
N7 C55 C60 113.8(6) . . ?
N7 C55 C56 110.0(6) . . ?
C60 C55 C56 109.9(6) . . ?
N7 C55 C61 107.1(5) . . ?
C60 C55 C61 106.4(6) . . ?
C56 C55 C61 109.5(6) . . ?
C55 C56 C57 112.7(6) . . ?
C58 C57 C56 108.8(7) . . ?
C57 C58 C59 112.3(7) . . ?
N7 C59 C63 107.5(5) . . ?
N7 C59 C58 110.2(5) . . ?
C63 C59 C58 109.2(7) . . ?
N7 C59 C62 113.9(6) . . ?
C63 C59 C62 106.3(6) . . ?
C58 C59 C62 109.6(6) . . ?
N8 C64 C65 109.8(6) . . ?
N8 C64 C70 107.4(5) . . ?
C65 C64 C70 111.2(6) . . ?
N8 C64 C69 113.9(6) . . ?
C65 C64 C69 108.2(6) . . ?
C70 C64 C69 106.3(6) . . ?
C66 C65 C64 114.4(6) . . ?
C65 C66 C67 110.2(7) . . ?
C68 C67 C66 112.2(6) . . ?
N8 C68 C67 109.2(5) . . ?
N8 C68 C72 107.5(5) . . ?
C67 C68 C72 108.2(6) . . ?
N8 C68 C71 113.5(6) . . ?
C67 C68 C71 111.7(6) . . ?
C72 C68 C71 106.5(6) . . ?
N9 C73 C74 111.0(6) . . ?
N9 C73 C78 106.9(7) . . ?
C74 C73 C78 107.3(8) . . ?
N9 C73 C79 112.3(8) . . ?
C74 C73 C79 109.9(7) . . ?
C78 C73 C79 109.3(9) . . ?
C75 C74 C73 112.6(7) . . ?
C76 C75 C74 108.6(7) . . ?
C75 C76 C77 113.0(8) . . ?
N9 C77 C80 113.8(7) . . ?
N9 C77 C81 107.1(6) . . ?
C80 C77 C81 107.9(8) . . ?
N9 C77 C76 108.5(6) . . ?
C80 C77 C76 110.5(7) . . ?
C81 C77 C76 108.9(7) . . ?
N10 C82 C87 107.6(5) . . ?
N10 C82 C83 109.6(6) . . ?
C87 C82 C83 107.8(7) . . ?
N10 C82 C88 114.5(6) . . ?
C87 C82 C88 108.4(7) . . ?
C83 C82 C88 108.8(6) . . ?
C82 C83 C84 112.4(7) . . ?
C85 C84 C83 109.9(6) . . ?
C84 C85 C86 112.1(7) . . ?
N10 C86 C85 109.6(6) . . ?
N10 C86 C90 108.0(5) . . ?
C85 C86 C90 109.2(7) . . ?
N10 C86 C89 112.9(6) . . ?
C85 C86 C89 110.8(6) . . ?
C90 C86 C89 106.3(7) . . ?
N11 C91 C95 110.5(6) . . ?
N11 C91 C94 107.8(5) . . ?
C95 C91 C94 109.8(7) . . ?
N11 C91 C92 112.5(6) . . ?
C95 C91 C92 109.7(6) . . ?
C94 C91 C92 106.4(6) . . ?
C91 C92 C93 106.1(7) . . ?
C92 C93 C95 124.0(10) . 2_554 ?
C91 C95 C93 104.8(8) . 2_554 ?
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
Ni1 Ga1 2.1910(11) . ?
Ni1 Ga2 2.2100(10) . ?
Ni1 Ga6 2.2910(13) . ?
Ni1 Ga5 2.3453(10) . ?
Ni1 Ga7 2.4525(11) . ?
Ni1 Ni2 2.5219(11) . ?
Ni2 Ga3 2.1968(10) . ?
Ni2 Ga4 2.2019(10) . ?
Ni2 Ga7 2.2736(12) . ?
Ni2 Ga5 2.3597(10) . ?
Ni2 Ga6 2.4492(11) . ?
Ni3 Ga9 2.1957(11) . ?
Ni3 Ga10 2.2067(10) . ?
Ni3 Ga8 2.2714(12) 2_554 ?
Ni3 Ga11 2.3481(11) . ?
Ni3 Ga8 2.4770(11) . ?
Ni3 Ni3 2.5436(15) 2_554 ?
Ga1 N1 1.850(5) . ?
Ga1 Ga5 3.0047(11) . ?
Ga2 N2 1.867(5) . ?
Ga3 N3 1.867(5) . ?
Ga4 N4 1.865(5) . ?
Ga5 N5 1.904(5) . ?
Ga6 N6 1.914(5) . ?
Ga7 N7 1.884(5) . ?
Ga8 N8 1.894(5) . ?
Ga8 Ni3 2.2714(12) 2_554 ?
Ga9 N9 1.874(5) . ?
Ga10 N10 1.870(5) . ?
Ga11 N11 1.888(8) . ?
Ga11 Ni3 2.3481(11) 2_554 ?
N1 C1 1.495(8) . ?
N1 C5 1.509(10) . ?
N2 C14 1.489(8) . ?
N2 C10 1.519(8) . ?
N3 C19 1.485(9) . ?
N3 C23 1.490(8) . ?
N4 C28 1.492(9) . ?
N4 C32 1.506(10) . ?
N5 C41 1.477(8) . ?
N5 C37 1.502(8) . ?
N6 C46 1.486(8) . ?
N6 C50 1.489(8) . ?
N7 C55 1.487(8) . ?
N7 C59 1.497(8) . ?
N8 C64 1.476(8) . ?
N8 C68 1.505(8) . ?
N9 C73 1.496(10) . ?
N9 C77 1.497(9) . ?
N10 C82 1.492(8) . ?
N10 C86 1.506(9) . ?
N11 C91 1.470(8) 2_554 ?
N11 C91 1.470(8) . ?
C1 C6 1.516(10) . ?
C1 C2 1.547(10) . ?
C1 C7 1.569(9) . ?
C2 C3 1.516(11) . ?
C3 C4 1.508(11) . ?
C4 C5 1.533(11) . ?
C5 C8 1.545(11) . ?
C5 C9 1.550(12) . ?
C10 C16 1.531(9) . ?
C10 C11 1.545(9) . ?
C10 C15 1.562(10) . ?
C11 C12 1.530(10) . ?
C12 C13 1.539(10) . ?
C13 C14 1.541(10) . ?
C14 C18 1.536(9) . ?
C14 C17 1.555(10) . ?
C19 C20 1.536(10) . ?
C19 C25 1.552(10) . ?
C19 C24 1.561(10) . ?
C20 C21 1.522(10) . ?
C21 C22 1.513(11) . ?
C22 C23 1.531(10) . ?
C23 C27 1.531(10) . ?
C23 C26 1.577(10) . ?
C28 C29 1.519(10) . ?
C28 C33 1.524(11) . ?
C28 C34 1.581(10) . ?
C29 C30 1.524(11) . ?
C30 C31 1.521(12) . ?
C31 C32 1.525(10) . ?
C32 C36 1.544(11) . ?
C32 C35 1.571(11) . ?
C37 C43 1.543(9) . ?
C37 C42 1.548(8) . ?
C37 C38 1.551(9) . ?
C38 C39 1.560(10) . ?
C39 C40 1.569(12) . ?
C40 C41 1.553(11) . ?
C41 C45 1.526(10) . ?
C41 C44 1.574(10) . ?
C46 C47 1.533(9) . ?
C46 C51 1.540(10) . ?
C46 C52 1.557(9) . ?
C47 C48 1.547(10) . ?
C48 C49 1.524(10) . ?
C49 C50 1.545(9) . ?
C50 C54 1.546(10) . ?
C50 C53 1.545(9) . ?
C55 C60 1.528(10) . ?
C55 C56 1.533(9) . ?
C55 C61 1.551(9) . ?
C56 C57 1.564(11) . ?
C57 C58 1.536(12) . ?
C58 C59 1.537(9) . ?
C59 C63 1.519(10) . ?
C59 C62 1.544(10) . ?
C64 C65 1.535(9) . ?
C64 C70 1.541(10) . ?
C64 C69 1.555(10) . ?
C65 C66 1.508(12) . ?
C66 C67 1.533(11) . ?
C67 C68 1.530(9) . ?
C68 C72 1.534(9) . ?
C68 C71 1.544(10) . ?
C73 C74 1.539(10) . ?
C73 C78 1.544(12) . ?
C73 C79 1.560(14) . ?
C74 C75 1.528(11) . ?
C75 C76 1.522(13) . ?
C76 C77 1.550(11) . ?
C77 C80 1.526(11) . ?
C77 C81 1.543(12) . ?
C82 C87 1.516(10) . ?
C82 C83 1.532(10) . ?
C82 C88 1.543(10) . ?
C83 C84 1.540(12) . ?
C84 C85 1.526(11) . ?
C85 C86 1.536(11) . ?
C86 C90 1.554(10) . ?
C86 C89 1.579(11) . ?
C91 C95 1.530(11) . ?
C91 C94 1.542(9) . ?
C91 C92 1.545(10) . ?
C92 C93 1.570(17) . ?
C93 C95 1.663(15) 2_554 ?
C95 C93 1.663(15) 2_554 ?
