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#$Date: 2016-03-22 11:42:22 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178912 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/41/4114123.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_4114123
loop_
_publ_author_name
'Robert J. Baker'
'Cameron Jones'
'Jamie A. Platts'
_publ_section_title
;
 Analogies between the Reactivities of an Anionic Gallium(I) Heterocycle
 and N-Heterocyclic Carbenes Toward Metallocenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10534
_journal_page_last               10535
_journal_paper_doi               10.1021/ja036933n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C76.75 H108 Ga2 K2 N6 Ni'
_chemical_formula_weight         1391.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.496(5)
_cell_length_b                   13.385(3)
_cell_length_c                   26.155(5)
_cell_measurement_temperature    150(2)
_cell_volume                     7767(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Enraf nonius Kappa CCD '
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21658
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.0.599
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995) '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       prism
_exptl_crystal_F_000             2954
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         12966
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+25.7671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                9140
_reflns_number_total             12966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036933nsi20030627_053853.cif
_cod_data_source_block           compound5.(C7H8)0.75
_cod_database_code               4114123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.31139(3) 0.64183(5) 0.27713(2) 0.0303(2) Uani 1 1 d . . .
Ga2 Ga 0.23722(3) 0.48121(5) 0.31906(3) 0.0339(2) Uani 1 1 d . . .
Ni1 Ni 0.27075(4) 0.49958(6) 0.24461(3) 0.0336(2) Uani 1 1 d . . .
K1 K 0.24891(9) 0.32694(13) 0.09125(6) 0.0602(5) Uani 1 1 d . . .
K2 K 0.3610(2) 0.4715(4) -0.06173(16) 0.1499(14) Uani 1 1 d U . .
N1 N 0.3661(2) 0.7108(4) 0.32784(19) 0.0352(12) Uani 1 1 d . . .
N2 N 0.2962(2) 0.7665(4) 0.24268(19) 0.0344(12) Uani 1 1 d . . .
N3 N 0.1808(2) 0.5258(4) 0.3608(2) 0.0425(13) Uani 1 1 d . . .
N4 N 0.2503(2) 0.3682(4) 0.3634(2) 0.0375(12) Uani 1 1 d . . .
N5 N 0.2499(5) 0.1182(7) 0.1104(5) 0.103(3) Uani 1 1 d U . .
N6 N 0.1384(5) 0.2314(8) 0.0595(4) 0.101(3) Uani 1 1 d U . .
C1 C 0.3680(3) 0.8126(5) 0.3134(3) 0.0431(16) Uani 1 1 d . . .
H1 H 0.3937 0.8591 0.3338 0.052 Uiso 1 1 calc R . .
C2 C 0.3324(3) 0.8402(5) 0.2700(3) 0.0414(15) Uani 1 1 d . . .
H2 H 0.3315 0.9073 0.2580 0.050 Uiso 1 1 calc R . .
C3 C 0.4171(3) 0.6736(5) 0.3629(2) 0.0370(14) Uani 1 1 d . . .
C4 C 0.4733(3) 0.6644(6) 0.3471(3) 0.0481(18) Uani 1 1 d . . .
C5 C 0.5223(3) 0.6290(7) 0.3823(3) 0.060(2) Uani 1 1 d . . .
H5 H 0.5606 0.6231 0.3719 0.073 Uiso 1 1 calc R . .
C6 C 0.5157(4) 0.6022(7) 0.4324(3) 0.057(2) Uani 1 1 d . . .
H6 H 0.5492 0.5776 0.4560 0.069 Uiso 1 1 calc R . .
C7 C 0.4604(4) 0.6117(6) 0.4473(3) 0.0538(19) Uani 1 1 d . . .
H7 H 0.4560 0.5935 0.4816 0.065 Uiso 1 1 calc R . .
C8 C 0.4105(3) 0.6473(5) 0.4136(2) 0.0412(15) Uani 1 1 d . . .
C9 C 0.4825(4) 0.6881(7) 0.2917(3) 0.061(2) Uani 1 1 d . . .
H9 H 0.4426 0.7099 0.2720 0.074 Uiso 1 1 calc R . .
C10 C 0.5019(6) 0.5964(9) 0.2645(4) 0.092(3) Uani 1 1 d U . .
H10A H 0.5140 0.6164 0.2317 0.138 Uiso 1 1 calc R . .
H10B H 0.4681 0.5493 0.2575 0.138 Uiso 1 1 calc R . .
H10C H 0.5359 0.5644 0.2867 0.138 Uiso 1 1 calc R . .
C11 C 0.5259(6) 0.7732(10) 0.2903(5) 0.108(4) Uani 1 1 d U . .
H11A H 0.5132 0.8305 0.3091 0.162 Uiso 1 1 calc R . .
H11B H 0.5266 0.7922 0.2542 0.162 Uiso 1 1 calc R . .
H11C H 0.5664 0.7522 0.3066 0.162 Uiso 1 1 calc R . .
C12 C 0.3510(3) 0.6642(6) 0.4334(3) 0.0471(17) Uani 1 1 d . . .
H12 H 0.3189 0.6692 0.4022 0.057 Uiso 1 1 calc R . .
C13 C 0.3522(6) 0.7632(8) 0.4613(5) 0.089(3) Uani 1 1 d U . .
H13A H 0.3842 0.7624 0.4917 0.134 Uiso 1 1 calc R . .
H13B H 0.3133 0.7744 0.4725 0.134 Uiso 1 1 calc R . .
H13C H 0.3598 0.8170 0.4378 0.134 Uiso 1 1 calc R . .
C14 C 0.3328(4) 0.5794(7) 0.4665(3) 0.062(2) Uani 1 1 d . . .
H14A H 0.3596 0.5786 0.5001 0.093 Uiso 1 1 calc R . .
H14B H 0.3360 0.5156 0.4487 0.093 Uiso 1 1 calc R . .
H14C H 0.2912 0.5894 0.4719 0.093 Uiso 1 1 calc R . .
C15 C 0.2705(3) 0.7795(4) 0.1897(2) 0.0341(14) Uani 1 1 d . . .
C16 C 0.2078(3) 0.7773(5) 0.1756(3) 0.0413(15) Uani 1 1 d . . .
C17 C 0.1827(4) 0.7823(6) 0.1236(3) 0.0546(19) Uani 1 1 d . . .
H17 H 0.1401 0.7810 0.1138 0.066 Uiso 1 1 calc R . .
C18 C 0.2192(4) 0.7890(6) 0.0851(3) 0.059(2) Uani 1 1 d . . .
H18 H 0.2015 0.7925 0.0495 0.070 Uiso 1 1 calc R . .
C19 C 0.2796(4) 0.7906(6) 0.0991(3) 0.055(2) Uani 1 1 d . . .
H19 H 0.3041 0.7956 0.0729 0.066 Uiso 1 1 calc R . .
C20 C 0.3076(3) 0.7851(5) 0.1514(3) 0.0425(16) Uani 1 1 d . . .
C21 C 0.1662(3) 0.7757(6) 0.2158(3) 0.0515(18) Uani 1 1 d . . .
H21 H 0.1895 0.7462 0.2482 0.062 Uiso 1 1 calc R . .
C22 C 0.1504(4) 0.8818(7) 0.2283(4) 0.072(2) Uani 1 1 d . . .
H22A H 0.1332 0.9164 0.1963 0.109 Uiso 1 1 calc R . .
H22B H 0.1868 0.9168 0.2448 0.109 Uiso 1 1 calc R . .
H22C H 0.1208 0.8809 0.2520 0.109 Uiso 1 1 calc R . .
C23 C 0.1102(4) 0.7127(7) 0.2008(4) 0.072(3) Uani 1 1 d . . .
H23A H 0.0891 0.7064 0.2306 0.108 Uiso 1 1 calc R . .
H23B H 0.1216 0.6462 0.1901 0.108 Uiso 1 1 calc R . .
H23C H 0.0835 0.7447 0.1720 0.108 Uiso 1 1 calc R . .
C24 C 0.3759(4) 0.7859(6) 0.1643(3) 0.0534(19) Uani 1 1 d . . .
H24 H 0.3872 0.7757 0.2025 0.064 Uiso 1 1 calc R . .
C25 C 0.4045(5) 0.7020(8) 0.1376(4) 0.080(3) Uani 1 1 d . . .
H25A H 0.3893 0.6376 0.1476 0.120 Uiso 1 1 calc R . .
H25B H 0.4484 0.7042 0.1480 0.120 Uiso 1 1 calc R . .
H25C H 0.3944 0.7102 0.0999 0.120 Uiso 1 1 calc R . .
C26 C 0.4029(5) 0.8857(9) 0.1511(5) 0.094(3) Uani 1 1 d U . .
H26A H 0.3955 0.8953 0.1134 0.141 Uiso 1 1 calc R . .
H26B H 0.4464 0.8856 0.1637 0.141 Uiso 1 1 calc R . .
H26C H 0.3841 0.9403 0.1676 0.141 Uiso 1 1 calc R . .
C27 C 0.1770(3) 0.4549(6) 0.3991(3) 0.0465(17) Uani 1 1 d . . .
H27 H 0.1501 0.4635 0.4232 0.056 Uiso 1 1 calc R . .
C28 C 0.2127(3) 0.3735(6) 0.4009(3) 0.0469(17) Uani 1 1 d . . .
H28 H 0.2123 0.3226 0.4262 0.056 Uiso 1 1 calc R . .
C29 C 0.1288(3) 0.5883(6) 0.3464(3) 0.0457(17) Uani 1 1 d . . .
C30 C 0.0764(3) 0.5459(7) 0.3179(3) 0.058(2) Uani 1 1 d . . .
C31 C 0.0244(4) 0.6057(8) 0.3079(3) 0.069(3) Uani 1 1 d . . .
H31 H -0.0117 0.5781 0.2893 0.083 Uiso 1 1 calc R . .
C32 C 0.0246(4) 0.7010(8) 0.3241(4) 0.071(3) Uani 1 1 d . . .
H32 H -0.0116 0.7389 0.3179 0.086 Uiso 1 1 calc R . .
C33 C 0.0767(5) 0.7442(7) 0.3496(3) 0.068(2) Uani 1 1 d . . .
H33 H 0.0767 0.8129 0.3588 0.081 Uiso 1 1 calc R . .
C34 C 0.1302(4) 0.6878(6) 0.3624(3) 0.0515(19) Uani 1 1 d . B .
C35 C 0.0745(4) 0.4413(7) 0.2966(3) 0.065(2) Uani 1 1 d . . .
H35 H 0.1160 0.4132 0.3064 0.078 Uiso 1 1 calc R . .
C36 C 0.0318(6) 0.3706(9) 0.3190(5) 0.100(4) Uani 1 1 d U . .
H36A H 0.0450 0.3641 0.3565 0.150 Uiso 1 1 calc R . .
H36B H 0.0324 0.3048 0.3026 0.150 Uiso 1 1 calc R . .
H36C H -0.0092 0.3977 0.3122 0.150 Uiso 1 1 calc R . .
C37 C 0.0607(7) 0.4420(10) 0.2367(5) 0.103(4) Uani 1 1 d U . .
H37A H 0.0186 0.4616 0.2253 0.154 Uiso 1 1 calc R . .
H37B H 0.0673 0.3751 0.2236 0.154 Uiso 1 1 calc R . .
H37C H 0.0873 0.4898 0.2233 0.154 Uiso 1 1 calc R . .
C38 C 0.1863(4) 0.7341(6) 0.3934(3) 0.061(2) Uani 1 1 d D . .
H38 H 0.2157 0.6812 0.4080 0.073 Uiso 1 1 calc R A 1
C39 C 0.1690(9) 0.8045(15) 0.4390(6) 0.072(7) Uani 0.54(3) 1 d PDU B 1
H39A H 0.1365 0.7732 0.4540 0.109 Uiso 0.54(3) 1 calc PR B 1
H39B H 0.1556 0.8699 0.4246 0.109 Uiso 0.54(3) 1 calc PR B 1
H39C H 0.2045 0.8132 0.4660 0.109 Uiso 0.54(3) 1 calc PR B 1
C39A C 0.1837(10) 0.7268(19) 0.4497(6) 0.072(8) Uiso 0.46(3) 1 d PD B 2
H39D H 0.1609 0.7835 0.4601 0.108 Uiso 0.46(3) 1 calc PR B 2
H39E H 0.2247 0.7279 0.4694 0.108 Uiso 0.46(3) 1 calc PR B 2
H39F H 0.1638 0.6643 0.4566 0.108 Uiso 0.46(3) 1 calc PR B 2
C40 C 0.2160(9) 0.8094(15) 0.3619(8) 0.058(5) Uani 0.54(3) 1 d PDU B 1
H40A H 0.1868 0.8611 0.3484 0.087 Uiso 0.54(3) 1 calc PR B 1
H40B H 0.2299 0.7751 0.3329 0.087 Uiso 0.54(3) 1 calc PR B 1
H40C H 0.2505 0.8403 0.3840 0.087 Uiso 0.54(3) 1 calc PR B 1
C40A C 0.2039(16) 0.8326(18) 0.3719(12) 0.082(10) Uiso 0.46(3) 1 d PD B 2
H40D H 0.1757 0.8847 0.3788 0.124 Uiso 0.46(3) 1 calc PR B 2
H40E H 0.2027 0.8265 0.3344 0.124 Uiso 0.46(3) 1 calc PR B 2
H40F H 0.2448 0.8506 0.3885 0.124 Uiso 0.46(3) 1 calc PR B 2
C41 C 0.2777(4) 0.2765(5) 0.3529(3) 0.0470(17) Uani 1 1 d . . .
C42 C 0.3406(4) 0.2716(5) 0.3574(3) 0.0479(17) Uani 1 1 d . . .
C43 C 0.3678(5) 0.1830(7) 0.3440(4) 0.083(3) Uani 1 1 d . . .
H43 H 0.4104 0.1791 0.3469 0.100 Uiso 1 1 calc R . .
C44 C 0.3325(6) 0.1017(7) 0.3266(5) 0.096(4) Uani 1 1 d . . .
H44 H 0.3512 0.0426 0.3167 0.115 Uiso 1 1 calc R . .
C45 C 0.2716(6) 0.1043(7) 0.3233(4) 0.084(3) Uani 1 1 d . . .
H45 H 0.2488 0.0458 0.3128 0.101 Uiso 1 1 calc R . .
C46 C 0.2418(4) 0.1903(5) 0.3347(3) 0.060(2) Uani 1 1 d . . .
C47 C 0.3811(3) 0.3582(6) 0.3773(3) 0.0473(17) Uani 1 1 d . . .
H47 H 0.3547 0.4154 0.3837 0.057 Uiso 1 1 calc R . .
C48 C 0.4198(4) 0.3922(7) 0.3390(3) 0.062(2) Uani 1 1 d . . .
H48A H 0.4484 0.3391 0.3340 0.093 Uiso 1 1 calc R . .
H48B H 0.4421 0.4523 0.3521 0.093 Uiso 1 1 calc R . .
H48C H 0.3942 0.4072 0.3058 0.093 Uiso 1 1 calc R . .
C49 C 0.4208(6) 0.3327(9) 0.4285(4) 0.093(3) Uani 1 1 d U . .
H49A H 0.3954 0.3109 0.4535 0.139 Uiso 1 1 calc R . .
H49B H 0.4438 0.3919 0.4419 0.139 Uiso 1 1 calc R . .
H49C H 0.4486 0.2789 0.4231 0.139 Uiso 1 1 calc R . .
C50 C 0.1735(5) 0.1964(7) 0.3246(4) 0.074(3) Uani 1 1 d . . .
H50 H 0.1617 0.2667 0.3313 0.089 Uiso 1 1 calc R . .
C51 C 0.1442(8) 0.1284(12) 0.3591(6) 0.126(5) Uani 1 1 d U . .
H51A H 0.1595 0.0603 0.3568 0.189 Uiso 1 1 calc R . .
H51B H 0.1004 0.1289 0.3478 0.189 Uiso 1 1 calc R . .
H51C H 0.1537 0.1519 0.3950 0.189 Uiso 1 1 calc R . .
C52 C 0.1480(6) 0.1708(9) 0.2671(4) 0.093(3) Uani 1 1 d U . .
H52A H 0.1678 0.2127 0.2442 0.139 Uiso 1 1 calc R . .
H52B H 0.1045 0.1833 0.2603 0.139 Uiso 1 1 calc R . .
H52C H 0.1557 0.1003 0.2605 0.139 Uiso 1 1 calc R . .
C53 C 0.2244(6) 0.3905(8) 0.1990(4) 0.080(3) Uani 1 1 d . . .
H53 H 0.1917 0.3553 0.2094 0.096 Uiso 1 1 calc R . .
C54 C 0.2196(4) 0.4772(7) 0.1706(3) 0.066(3) Uani 1 1 d . . .
H54 H 0.1832 0.5102 0.1566 0.079 Uiso 1 1 calc R . .
C55 C 0.2751(5) 0.5068(6) 0.1663(3) 0.059(2) Uani 1 1 d . . .
H55 H 0.2847 0.5664 0.1497 0.071 Uiso 1 1 calc R . .
C56 C 0.3175(4) 0.4364(8) 0.1901(3) 0.066(3) Uani 1 1 d . . .
H56 H 0.3600 0.4392 0.1919 0.079 Uiso 1 1 calc R . .
C57 C 0.2849(6) 0.3620(6) 0.2103(3) 0.074(3) Uani 1 1 d . . .
H57 H 0.3007 0.3035 0.2282 0.088 Uiso 1 1 calc R . .
C58 C 0.2742(9) 0.0892(12) 0.1632(6) 0.131(5) Uani 1 1 d U . .
H58A H 0.2674 0.0176 0.1677 0.196 Uiso 1 1 calc R . .
H58B H 0.2541 0.1273 0.1874 0.196 Uiso 1 1 calc R . .
H58C H 0.3176 0.1031 0.1702 0.196 Uiso 1 1 calc R . .
C59 C 0.2861(7) 0.0841(11) 0.0736(5) 0.109(4) Uani 1 1 d U . .
H59A H 0.2865 0.0109 0.0731 0.163 Uiso 1 1 calc R . .
H59B H 0.3273 0.1091 0.0834 0.163 Uiso 1 1 calc R . .
H59C H 0.2691 0.1091 0.0390 0.163 Uiso 1 1 calc R . .
C60 C 0.1866(8) 0.0792(14) 0.1003(7) 0.141(5) Uani 1 1 d DU . .
H60A H 0.1880 0.0058 0.0961 0.169 Uiso 1 1 calc R . .
H60B H 0.1676 0.0929 0.1311 0.169 Uiso 1 1 calc R . .
C61 C 0.1488(10) 0.1202(15) 0.0556(7) 0.159(7) Uani 1 1 d DU . .
H61A H 0.1093 0.0856 0.0507 0.191 Uiso 1 1 calc R . .
H61B H 0.1675 0.1069 0.0246 0.191 Uiso 1 1 calc R . .
C62 C 0.0988(8) 0.2624(13) 0.0943(6) 0.129(5) Uani 1 1 d U . .
H62A H 0.0911 0.3343 0.0903 0.193 Uiso 1 1 calc R . .
H62B H 0.1176 0.2482 0.1301 0.193 Uiso 1 1 calc R . .
H62C H 0.0606 0.2260 0.0862 0.193 Uiso 1 1 calc R . .
C63 C 0.1119(7) 0.2553(12) 0.0065(6) 0.122(5) Uani 1 1 d U . .
H63A H 0.0743 0.2176 -0.0031 0.183 Uiso 1 1 calc R . .
H63B H 0.1401 0.2372 -0.0168 0.183 Uiso 1 1 calc R . .
H63C H 0.1033 0.3270 0.0036 0.183 Uiso 1 1 calc R . .
C64 C 0.2883(8) 0.4943(12) 0.0229(6) 0.119(4) Uani 1 1 d U . .
H64 H 0.2731 0.5583 0.0298 0.142 Uiso 1 1 calc R . .
C65 C 0.2600(9) 0.4241(14) -0.0121(6) 0.134(5) Uani 1 1 d U . .
H65 H 0.2220 0.4336 -0.0336 0.161 Uiso 1 1 calc R . .
C66 C 0.2939(8) 0.3408(13) -0.0114(6) 0.129(5) Uani 1 1 d U . .
H66 H 0.2847 0.2845 -0.0335 0.155 Uiso 1 1 calc R . .
C67 C 0.3471(7) 0.3513(11) 0.0290(5) 0.109(4) Uani 1 1 d U . .
H67 H 0.3773 0.3033 0.0412 0.131 Uiso 1 1 calc R . .
C68 C 0.3418(6) 0.4539(10) 0.0455(5) 0.101(4) Uani 1 1 d U . .
H68 H 0.3716 0.4884 0.0689 0.121 Uiso 1 1 calc R . .
C69 C 0.5054(8) 0.4126(10) -0.0097(6) 0.125(5) Uiso 1 1 d D . .
C70 C 0.5014(15) 0.4325(19) -0.0620(9) 0.124(9) Uiso 0.50 1 d PD . .
C71 C 0.4922(10) 0.5303(15) -0.0791(7) 0.162(7) Uiso 1 1 d D . .
C72 C 0.4912(17) 0.606(2) -0.0442(9) 0.137(11) Uiso 0.50 1 d PD . .
C73 C 0.5011(12) 0.4888(12) 0.0221(7) 0.099(7) Uiso 0.50 1 d PD . .
C74 C -0.0046(5) -0.0096(8) 0.0451(4) 0.087(3) Uiso 1 1 d D . .
C75 C 0.0325(8) -0.0907(13) 0.0536(6) 0.073(5) Uiso 0.50 1 d PD . .
C76 C 0.0591(7) -0.1267(10) 0.0086(5) 0.117(4) Uiso 1 1 d D . .
C77 C 0.0395(8) -0.0727(12) -0.0337(6) 0.070(5) Uiso 0.50 1 d PD . .
C78 C 0.0205(9) -0.0389(13) -0.0010(5) 0.073(5) Uiso 0.50 1 d PD . .
C79 C 0.0410(10) 0.5401(18) -0.0153(9) 0.103(7) Uiso 0.50 1 d PD . .
C80 C 0.0586(19) 0.582(3) 0.0338(11) 0.14(2) Uiso 0.25 1 d PD . .
C81 C 0.0306(15) 0.562(2) 0.0759(11) 0.138(11) Uiso 0.50 1 d PD . .
C82 C -0.0163(18) 0.495(3) 0.0643(12) 0.096(13) Uiso 0.25 1 d PD . .
C83 C -0.0050(15) 0.473(3) -0.0220(12) 0.105(15) Uiso 0.25 1 d PD . .
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'
K K 0.2009 0.2494 '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
N1 Ga1 N2 87.1(2) . .
N1 Ga1 Ni1 149.92(17) . .
N2 Ga1 Ni1 122.79(16) . .
N4 Ga2 N3 87.1(2) . .
N4 Ga2 Ni1 125.76(16) . .
N3 Ga2 Ni1 145.72(17) . .
C53 Ni1 C55 64.0(3) . .
C53 Ni1 C56 65.2(4) . .
C55 Ni1 C56 39.7(4) . .
C53 Ni1 C57 39.3(4) . .
C55 Ni1 C57 65.3(3) . .
C56 Ni1 C57 38.9(4) . .
C53 Ni1 C54 38.5(4) . .
C55 Ni1 C54 37.3(4) . .
C56 Ni1 C54 64.8(3) . .
C57 Ni1 C54 65.1(3) . .
C53 Ni1 Ga2 102.5(2) . .
C55 Ni1 Ga2 162.6(3) . .
C56 Ni1 Ga2 147.1(3) . .
C57 Ni1 Ga2 112.1(3) . .
C54 Ni1 Ga2 125.4(3) . .
C53 Ni1 Ga1 165.5(4) . .
C55 Ni1 Ga1 104.8(2) . .
C56 Ni1 Ga1 112.8(3) . .
C57 Ni1 Ga1 146.7(4) . .
C54 Ni1 Ga1 127.1(3) . .
Ga2 Ni1 Ga1 86.39(4) . .
N6 K1 N5 65.3(3) . .
N6 K1 C67 126.3(4) . .
N5 K1 C67 102.7(4) . .
N6 K1 C66 100.1(4) . .
N5 K1 C66 102.9(4) . .
C67 K1 C66 28.3(4) . .
N6 K1 C54 102.8(3) . .
N5 K1 C54 121.8(3) . .
C67 K1 C54 124.5(3) . .
C66 K1 C54 135.0(4) . .
N6 K1 C65 97.5(4) . .
N5 K1 C65 125.3(4) . .
C67 K1 C65 44.7(5) . .
C66 K1 C65 25.7(4) . .
C54 K1 C65 112.5(4) . .
N6 K1 C53 96.5(3) . .
N5 K1 C53 96.2(3) . .
C67 K1 C53 137.2(3) . .
C66 K1 C53 158.7(4) . .
C54 K1 C53 25.9(3) . .
C65 K1 C53 138.4(4) . .
N6 K1 C68 139.7(4) . .
N5 K1 C68 128.7(4) . .
C67 K1 C68 27.7(3) . .
C66 K1 C68 43.5(4) . .
C54 K1 C68 97.9(3) . .
C65 K1 C68 42.3(5) . .
C53 K1 C68 116.0(3) . .
N6 K1 C64 119.1(4) . .
N5 K1 C64 145.3(4) . .
C67 K1 C64 44.9(4) . .
C66 K1 C64 43.3(5) . .
C54 K1 C64 91.8(4) . .
C65 K1 C64 26.2(4) . .
C53 K1 C64 116.2(4) . .
C68 K1 C64 25.5(4) . .
N6 K1 C55 127.5(3) . .
N5 K1 C55 131.1(3) . .
C67 K1 C55 100.4(3) . .
C66 K1 C55 117.2(4) . .
C54 K1 C55 25.0(3) . .
C65 K1 C55 101.3(4) . .
C53 K1 C55 41.4(2) . .
C68 K1 C55 75.4(3) . .
C64 K1 C55 76.1(3) . .
N6 K1 C57 115.8(3) . .
N5 K1 C57 88.8(3) . .
C67 K1 C57 115.9(4) . .
C66 K1 C57 143.7(4) . .
C54 K1 C57 43.0(2) . .
C65 K1 C57 140.8(4) . .
C53 K1 C57 26.0(3) . .
C68 K1 C57 102.9(4) . .
C64 K1 C57 114.6(4) . .
C55 K1 C57 42.3(2) . .
N6 K1 C56 138.4(3) . .
N5 K1 C56 109.0(3) . .
C67 K1 C56 95.2(3) . .
C66 K1 C56 120.7(4) . .
C54 K1 C56 42.5(2) . .
C65 K1 C56 115.4(4) . .
C53 K1 C56 42.0(2) . .
C68 K1 C56 77.9(3) . .
C64 K1 C56 89.4(4) . .
C55 K1 C56 26.1(2) . .
C57 K1 C56 25.7(3) . .
C66 K2 C65 27.6(4) . .
C66 K2 C68 46.8(4) . .
C65 K2 C68 45.0(5) . .
C66 K2 C67 29.7(4) . .
C65 K2 C67 46.6(5) . .
C68 K2 C67 28.8(3) . .
C66 K2 C64 45.9(5) . .
C65 K2 C64 27.4(4) . .
C68 K2 C64 26.7(4) . .
C67 K2 C64 46.2(4) . .
C66 K2 C44 102.0(4) . 4_565
C65 K2 C44 107.8(5) . 4_565
C68 K2 C44 148.7(4) . 4_565
C67 K2 C44 124.5(4) . 4_565
C64 K2 C44 133.8(4) . 4_565
C66 K2 C73 122.2(5) . 3_665
C65 K2 C73 134.4(5) . 3_665
C68 K2 C73 89.5(5) . 3_665
C67 K2 C73 93.3(5) . 3_665
C64 K2 C73 111.7(5) . 3_665
C44 K2 C73 114.1(4) 4_565 3_665
C66 K2 C71 144.9(5) . .
C65 K2 C71 161.7(5) . .
C68 K2 C71 116.7(5) . .
C67 K2 C71 118.8(5) . .
C64 K2 C71 136.3(5) . .
C44 K2 C71 89.7(4) 4_565 .
C73 K2 C71 27.4(3) 3_665 .
C66 K2 C70 120.8(6) . .
C65 K2 C70 145.1(6) . .
C68 K2 C70 107.0(5) . .
C67 K2 C70 98.6(5) . .
C64 K2 C70 133.0(5) . .
C44 K2 C70 89.8(5) 4_565 .
C73 K2 C70 27.1(6) 3_665 .
C71 K2 C70 25.2(4) . .
C66 K2 C43 93.3(4) . 4_565
C65 K2 C43 110.1(4) . 4_565
C68 K2 C43 135.5(3) . 4_565
C67 K2 C43 106.9(3) . 4_565
C64 K2 C43 137.1(4) . 4_565
C44 K2 C43 25.1(3) 4_565 4_565
C73 K2 C43 100.9(4) 3_665 4_565
C71 K2 C43 83.4(4) . 4_565
C70 K2 C43 73.9(5) . 4_565
C66 K2 C69 102.8(5) . .
C65 K2 C69 122.9(5) . .
C68 K2 C69 83.1(4) . .
C67 K2 C69 76.8(4) . .
C64 K2 C69 109.4(4) . .
C44 K2 C69 110.1(4) 4_565 .
C73 K2 C69 23.6(3) 3_665 .
C71 K2 C69 42.4(4) . .
C70 K2 C69 23.9(3) . .
C43 K2 C69 89.6(3) 4_565 .
C66 K2 C72 142.4(6) . .
C65 K2 C72 141.7(5) . .
C68 K2 C72 100.1(5) . .
C67 K2 C72 112.8(5) . .
C64 K2 C72 114.3(5) . .
C44 K2 C72 109.8(4) 4_565 .
C73 K2 C72 24.2(6) 3_665 .
C71 K2 C72 23.7(4) . .
C70 K2 C72 42.3(6) . .
C43 K2 C72 107.0(5) 4_565 .
C69 K2 C72 47.6(6) . .
C1 N1 C3 116.6(5) . .
C1 N1 Ga1 109.1(4) . .
C3 N1 Ga1 129.6(4) . .
C2 N2 C15 121.4(5) . .
C2 N2 Ga1 109.6(4) . .
C15 N2 Ga1 125.6(4) . .
C27 N3 C29 116.1(5) . .
C27 N3 Ga2 109.0(5) . .
C29 N3 Ga2 128.6(4) . .
C28 N4 C41 120.8(6) . .
C28 N4 Ga2 109.7(4) . .
C41 N4 Ga2 126.7(4) . .
C59 N5 C58 112.8(12) . .
C59 N5 C60 113.6(12) . .
C58 N5 C60 105.8(12) . .
C59 N5 K1 100.5(8) . .
C58 N5 K1 114.9(8) . .
C60 N5 K1 109.4(9) . .
C62 N6 C63 109.9(12) . .
C62 N6 C61 116.5(12) . .
C63 N6 C61 101.2(11) . .
C62 N6 K1 107.1(8) . .
C63 N6 K1 112.8(8) . .
C61 N6 K1 109.3(10) . .
C2 C1 N1 117.1(6) . .
C1 C2 N2 117.2(6) . .
C4 C3 C8 120.0(6) . .
C4 C3 N1 120.5(6) . .
C8 C3 N1 119.5(6) . .
C3 C4 C5 119.1(6) . .
C3 C4 C9 122.2(6) . .
C5 C4 C9 118.6(6) . .
C6 C5 C4 120.9(7) . .
C7 C6 C5 119.2(7) . .
C6 C7 C8 121.8(7) . .
C7 C8 C3 118.9(6) . .
C7 C8 C12 119.7(6) . .
C3 C8 C12 121.3(6) . .
C11 C9 C10 111.2(9) . .
C11 C9 C4 111.8(8) . .
C10 C9 C4 111.7(7) . .
C13 C12 C14 111.4(7) . .
C13 C12 C8 110.3(7) . .
C14 C12 C8 114.5(6) . .
C16 C15 C20 120.3(6) . .
C16 C15 N2 119.1(6) . .
C20 C15 N2 120.4(6) . .
C17 C16 C15 119.1(7) . .
C17 C16 C21 119.0(7) . .
C15 C16 C21 121.8(6) . .
C16 C17 C18 121.2(7) . .
C19 C18 C17 119.3(7) . .
C18 C19 C20 122.0(7) . .
C15 C20 C19 118.1(7) . .
C15 C20 C24 122.7(6) . .
C19 C20 C24 119.2(7) . .
C22 C21 C23 111.3(7) . .
C22 C21 C16 109.3(7) . .
C23 C21 C16 114.2(7) . .
C20 C24 C25 112.5(7) . .
C20 C24 C26 112.4(7) . .
C25 C24 C26 109.1(8) . .
C28 C27 N3 117.8(6) . .
C27 C28 N4 116.3(6) . .
C34 C29 C30 121.2(7) . .
C34 C29 N3 120.1(7) . .
C30 C29 N3 118.6(7) . .
C31 C30 C29 117.9(9) . .
C31 C30 C35 119.3(8) . .
C29 C30 C35 122.8(7) . .
C32 C31 C30 121.5(9) . .
C31 C32 C33 120.7(8) . .
C32 C33 C34 120.8(9) . .
C29 C34 C33 117.7(8) . .
C29 C34 C38 121.7(7) . .
C33 C34 C38 120.5(8) . .
C30 C35 C36 114.4(8) . .
C30 C35 C37 111.1(8) . .
C36 C35 C37 111.0(9) . .
C39A C38 C40A 118.8(16) . .
C39A C38 C34 109.7(11) . .
C40A C38 C34 113.8(14) . .
C39A C38 C40 132.2(13) . .
C40A C38 C40 19.5(13) . .
C34 C38 C40 112.5(10) . .
C39A C38 C39 41.8(10) . .
C40A C38 C39 82.9(15) . .
C34 C38 C39 110.6(9) . .
C40 C38 C39 101.2(12) . .
C42 C41 N4 119.3(6) . .
C42 C41 C46 119.5(7) . .
N4 C41 C46 121.1(7) . .
C41 C42 C43 119.6(8) . .
C41 C42 C47 122.3(6) . .
C43 C42 C47 118.0(8) . .
C44 C43 C42 119.8(10) . .
C44 C43 K2 69.5(7) . 4_566
C42 C43 K2 105.7(6) . 4_566
C45 C44 C43 121.4(9) . .
C45 C44 K2 96.8(8) . 4_566
C43 C44 K2 85.4(7) . 4_566
C44 C45 C46 121.7(8) . .
C44 C45 K2 60.3(7) . 4_566
C46 C45 K2 106.6(6) . 4_566
C45 C46 C41 117.9(9) . .
C45 C46 C50 121.2(8) . .
C41 C46 C50 120.7(8) . .
C48 C47 C42 112.6(6) . .
C48 C47 C49 109.6(8) . .
C42 C47 C49 111.3(7) . .
C51 C50 C46 113.2(9) . .
C51 C50 C52 108.5(10) . .
C46 C50 C52 110.9(9) . .
C54 C53 C57 109.4(8) . .
C54 C53 Ni1 72.6(5) . .
C57 C53 Ni1 71.9(5) . .
C54 C53 K1 75.4(5) . .
C57 C53 K1 78.6(5) . .
Ni1 C53 K1 125.2(4) . .
C55 C54 C53 107.9(9) . .
C55 C54 Ni1 70.0(5) . .
C53 C54 Ni1 68.9(5) . .
C55 C54 K1 80.0(5) . .
C53 C54 K1 78.7(5) . .
Ni1 C54 K1 125.1(4) . .
C54 C55 C56 109.8(8) . .
C54 C55 Ni1 72.7(5) . .
C56 C55 Ni1 70.8(4) . .
C54 C55 K1 74.9(5) . .
C56 C55 K1 78.7(4) . .
Ni1 C55 K1 123.7(3) . .
C57 C56 C55 106.6(8) . .
C57 C56 Ni1 70.9(5) . .
C55 C56 Ni1 69.5(4) . .
C57 C56 K1 76.2(5) . .
C55 C56 K1 75.2(4) . .
Ni1 C56 K1 121.1(3) . .
C56 C57 C53 106.3(8) . .
C56 C57 Ni1 70.2(5) . .
C53 C57 Ni1 68.8(5) . .
C56 C57 K1 78.1(5) . .
C53 C57 K1 75.4(5) . .
Ni1 C57 K1 121.8(3) . .
C61 C60 N5 115.3(15) . .
C60 C61 N6 113.4(16) . .
C68 C64 C65 107.1(16) . .
C68 C64 K2 74.2(9) . .
C65 C64 K2 71.9(9) . .
C68 C64 K1 77.2(8) . .
C65 C64 K1 75.4(9) . .
K2 C64 K1 127.0(6) . .
C66 C65 C64 110.7(18) . .
C66 C65 K2 72.6(10) . .
C64 C65 K2 80.7(10) . .
C66 C65 K1 76.4(10) . .
C64 C65 K1 78.4(9) . .
K2 C65 K1 133.1(7) . .
C65 C66 C67 108.8(15) . .
C65 C66 K2 79.8(11) . .
C67 C66 K2 80.7(9) . .
C65 C66 K1 78.0(9) . .
C67 C66 K1 73.7(8) . .
K2 C66 K1 138.2(6) . .
C68 C67 C66 101.9(13) . .
C68 C67 K2 75.3(8) . .
C66 C67 K2 69.7(8) . .
C68 C67 K1 80.5(7) . .
C66 C67 K1 78.0(9) . .
K2 C67 K1 133.9(6) . .
C64 C68 C67 110.9(13) . .
C64 C68 K2 79.2(9) . .
C67 C68 K2 76.0(7) . .
C64 C68 K1 77.3(9) . .
C67 C68 K1 71.8(7) . .
K2 C68 K1 129.4(5) . .
C73 C69 C73 52.3(17) . 3_665
C73 C69 C70 118.1(18) . .
C73 C69 C70 65.9(15) 3_665 .
C73 C69 C72 60.9(15) . 3_665
C73 C69 C72 113.2(17) 3_665 3_665
C70 C69 C72 179(2) . 3_665
C73 C69 K2 84.7(13) . .
C73 C69 K2 67.8(13) 3_665 .
C70 C69 K2 70.0(15) . .
C72 C69 K2 109.2(17) 3_665 .
C69 C70 C71 119(2) . .
C69 C70 C73 56.4(11) . 3_665
C71 C70 C73 62.5(12) . 3_665
C69 C70 K2 86.1(15) . .
C71 C70 K2 75.7(16) . .
C73 C70 K2 74.4(16) 3_665 .
C72 C71 C70 120.2(19) . .
C72 C71 C73 58.1(15) . 3_665
C70 C71 C73 62.1(15) . 3_665
C72 C71 K2 88.2(18) . .
C70 C71 K2 79.1(17) . .
C73 C71 K2 75.9(13) 3_665 .
C71 C72 C73 65.5(14) . 3_665
C71 C72 C69 122(2) . 3_665
C73 C72 C69 56.3(11) 3_665 3_665
C71 C72 K2 68.1(16) . .
C73 C72 K2 67.6(17) 3_665 .
C69 C72 K2 86.8(16) 3_665 .
C73 C73 C69 65.2(14) 3_665 .
C73 C73 C69 62.5(13) 3_665 3_665
C69 C73 C69 127.7(17) . 3_665
C73 C73 C72 128.0(19) 3_665 3_665
C69 C73 C72 62.8(12) . 3_665
C69 C73 C72 169.4(16) 3_665 3_665
C73 C73 C70 120.2(19) 3_665 3_665
C69 C73 C70 174.3(18) . 3_665
C69 C73 C70 57.8(11) 3_665 3_665
C72 C73 C70 111.7(13) 3_665 3_665
C73 C73 C71 174(3) 3_665 3_665
C69 C73 C71 119.1(16) . 3_665
C69 C73 C71 113.1(15) 3_665 3_665
C72 C73 C71 56.3(10) 3_665 3_665
C70 C73 C71 55.4(9) 3_665 3_665
C73 C73 K2 99(3) 3_665 3_665
C69 C73 K2 99.5(15) . 3_665
C69 C73 K2 88.6(14) 3_665 3_665
C72 C73 K2 88.2(18) 3_665 3_665
C70 C73 K2 78.5(16) 3_665 3_665
C71 C73 K2 76.7(13) 3_665 3_665
C73 C73 K2 62(2) 3_665 .
C69 C73 K2 73.3(13) . .
C69 C73 K2 82.3(13) 3_665 .
C72 C73 K2 103.6(18) 3_665 .
C70 C73 K2 110.3(16) 3_665 .
C71 C73 K2 122.6(15) 3_665 .
K2 C73 K2 160.7(6) 3_665 .
C78 C74 C77 49.1(10) 3 3
C78 C74 C75 127.2(13) 3 .
C77 C74 C75 176.0(13) 3 .
C78 C74 C78 60.0(12) 3 .
C77 C74 C78 109.0(12) 3 .
C75 C74 C78 67.3(10) . .
C74 C75 C76 116.3(13) . .
C74 C75 C78 59.4(9) . .
C76 C75 C78 56.8(8) . .
C77 C76 C78 46.8(10) . .
C77 C76 C75 111.1(13) . .
C78 C76 C75 64.4(10) . .
C78 C77 C76 72.5(12) . .
C78 C77 C74 63.8(11) . 3
C76 C77 C74 136.2(15) . 3
C77 C78 C74 67.1(10) . 3
C77 C78 C78 132.0(17) . 3
C74 C78 C78 65.2(11) 3 3
C77 C78 C76 60.7(10) . .
C74 C78 C76 127.8(13) 3 .
C78 C78 C76 166.5(17) 3 .
C77 C78 C74 171.6(17) . .
C74 C78 C74 120.0(12) 3 .
C78 C78 C74 54.8(9) 3 .
C76 C78 C74 112.0(11) . .
C77 C78 C75 119.4(13) . .
C74 C78 C75 173.0(15) 3 .
C78 C78 C75 108.1(14) 3 .
C76 C78 C75 58.7(8) . .
C74 C78 C75 53.3(8) . .
C83 C79 C83 59(3) . 3_565
C83 C79 C82 59(2) . 3_565
C83 C79 C82 115(3) 3_565 3_565
C83 C79 C80 119(3) . .
C83 C79 C80 61(3) 3_565 .
C82 C79 C80 172(3) 3_565 .
C81 C80 C79 124(3) . .
C81 C80 C83 65.5(19) . 3_565
C79 C80 C83 58.8(17) . 3_565
C80 C81 C82 113(3) . .
C80 C81 C83 58(2) . 3_565
C82 C81 C83 55(2) . 3_565
C83 C82 C81 67.1(18) 3_565 .
C83 C82 C79 59.4(16) 3_565 3_565
C81 C82 C79 127(3) . 3_565
C83 C83 C82 120(3) 3_565 3_565
C83 C83 C79 61.5(18) 3_565 .
C82 C83 C79 61.9(16) 3_565 .
C83 C83 C79 59.8(17) 3_565 3_565
C82 C83 C79 163(5) 3_565 3_565
C79 C83 C79 121(3) . 3_565
C83 C83 C80 119(2) 3_565 3_565
C82 C83 C80 113.4(19) 3_565 3_565
C79 C83 C80 170(3) . 3_565
C79 C83 C80 60.3(15) 3_565 3_565
C83 C83 C81 163(6) 3_565 3_565
C82 C83 C81 57.6(13) 3_565 3_565
C79 C83 C81 120(2) . 3_565
C79 C83 C81 116(2) 3_565 3_565
C80 C83 C81 56.5(13) 3_565 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N1 1.894(5) .
Ga1 N2 1.901(5) .
Ga1 Ni1 2.2196(11) .
Ga2 N4 1.900(5) .
Ga2 N3 1.901(5) .
Ga2 Ni1 2.2154(11) .
Ni1 C53 2.056(8) .
Ni1 C55 2.069(7) .
Ni1 C56 2.086(7) .
Ni1 C57 2.096(7) .
Ni1 C54 2.102(8) .
K1 N6 2.796(10) .
K1 N5 2.838(10) .
K1 C67 2.972(13) .
K1 C66 3.027(15) .
K1 C54 3.041(8) .
K1 C65 3.047(16) .
K1 C53 3.081(8) .
K1 C68 3.084(13) .
K1 C64 3.085(14) .
K1 C55 3.101(7) .
K1 C57 3.120(8) .
K1 C56 3.145(8) .
K2 C66 2.781(17) .
K2 C65 2.869(17) .
K2 C68 2.917(13) .
K2 C67 2.926(14) .
K2 C64 2.978(15) .
K2 C44 3.047(13) 4_565
K2 C73 3.15(3) 3_665
K2 C71 3.16(2) .
K2 C70 3.20(3) .
K2 C43 3.241(12) 4_565
K2 C69 3.401(17) .
K2 C72 3.40(4) .
N1 C1 1.417(9) .
N1 C3 1.434(8) .
N2 C2 1.397(8) .
N2 C15 1.421(8) .
N3 C27 1.394(9) .
N3 C29 1.436(9) .
N4 C28 1.398(9) .
N4 C41 1.421(9) .
N5 C59 1.435(16) .
N5 C58 1.453(18) .
N5 C60 1.50(2) .
N6 C62 1.437(17) .
N6 C63 1.452(17) .
N6 C61 1.51(2) .
C1 C2 1.330(10) .
C3 C4 1.398(10) .
C3 C8 1.404(9) .
C4 C5 1.398(10) .
C4 C9 1.529(10) .
C5 C6 1.388(11) .
C6 C7 1.371(11) .
C7 C8 1.391(10) .
C8 C12 1.530(10) .
C9 C11 1.506(15) .
C9 C10 1.519(14) .
C12 C13 1.511(12) .
C12 C14 1.523(11) .
C15 C16 1.397(9) .
C15 C20 1.409(10) .
C16 C17 1.386(10) .
C16 C21 1.519(10) .
C17 C18 1.402(11) .
C18 C19 1.349(12) .
C19 C20 1.410(10) .
C20 C24 1.518(11) .
C21 C22 1.513(12) .
C21 C23 1.514(13) .
C24 C25 1.521(13) .
C24 C26 1.531(13) .
C27 C28 1.350(10) .
C29 C34 1.394(11) .
C29 C30 1.407(11) .
C30 C31 1.406(12) .
C30 C35 1.504(13) .
C31 C32 1.344(14) .
C32 C33 1.376(15) .
C33 C34 1.414(12) .
C34 C38 1.516(12) .
C35 C36 1.533(13) .
C35 C37 1.544(14) .
C38 C39A 1.486(15) .
C38 C40A 1.512(17) .
C38 C40 1.525(14) .
C38 C39 1.617(14) .
C41 C42 1.401(11) .
C41 C46 1.444(11) .
C42 C43 1.406(11) .
C42 C47 1.513(11) .
C43 C44 1.379(15) .
C43 K2 3.241(12) 4_566
C44 C45 1.359(17) .
C44 K2 3.047(13) 4_566
C45 C46 1.390(13) .
C45 K2 3.481(12) 4_566
C46 C50 1.517(14) .
C47 C48 1.504(11) .
C47 C49 1.519(12) .
C50 C51 1.507(15) .
C50 C52 1.557(14) .
C53 C54 1.372(14) .
C53 C57 1.397(16) .
C54 C55 1.333(13) .
C55 C56 1.411(13) .
C56 C57 1.392(14) .
C60 C61 1.435(16) .
C64 C68 1.36(2) .
C64 C65 1.39(2) .
C65 C66 1.35(2) .
C66 C67 1.47(2) .
C67 C68 1.451(18) .
C69 C73 1.330(16) .
C69 C73 1.361(17) 3_665
C69 C70 1.382(17) .
C69 C72 1.422(18) 3_665
C70 C71 1.389(18) .
C70 C73 1.49(3) 3_665
C71 C72 1.369(18) .
C71 C73 1.497(17) 3_665
C72 C73 1.40(3) 3_665
C72 C69 1.422(18) 3_665
C73 C73 1.19(4) 3_665
C73 C69 1.361(17) 3_665
C73 C72 1.40(3) 3_665
C73 C70 1.49(3) 3_665
C73 C71 1.497(17) 3_665
C73 K2 3.15(3) 3_665
C74 C78 1.320(15) 3
C74 C77 1.356(15) 3
C74 C75 1.365(15) .
C74 C78 1.465(15) .
C75 C76 1.487(15) .
C75 C78 1.57(2) .
C76 C77 1.333(15) .
C76 C78 1.457(15) .
C77 C78 1.11(2) .
C77 C74 1.356(15) 3
C78 C74 1.320(15) 3
C78 C78 1.40(3) 3
C79 C83 1.356(19) .
C79 C83 1.378(19) 3_565
C79 C82 1.390(19) 3_565
C79 C80 1.40(2) .
C80 C81 1.38(2) .
C80 C83 1.41(6) 3_565
C81 C82 1.384(19) .
C81 C83 1.509(19) 3_565
C82 C83 1.35(5) 3_565
C82 C79 1.390(19) 3_565
C83 C83 1.34(6) 3_565
C83 C82 1.35(5) 3_565
C83 C79 1.378(19) 3_565
C83 C80 1.41(6) 3_565
C83 C81 1.509(19) 3_565
