#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:59:25 +0300 (Sat, 06 May 2017) $
#$Revision: 196395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041605.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_7041605
loop_
_publ_author_name
'Hollingsworth, Ryan L.'
'Bheemaraju, Amarnath'
'Lenca, Nicole'
'Lord, Richard L.'
'Groysman, Stanislav'
_publ_section_title
;
 Divergent reactivity of a new dinuclear xanthene-bridged
 bis(iminopyridine) di-nickel complex with alkynes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5605
_journal_page_last               5616
_journal_paper_doi               10.1039/c6dt04532d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C56 H65 N4 Ni2 O2'
_chemical_formula_weight         943.54
_chemical_name_systematic        'compound 2'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_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
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.198(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3968(12)
_cell_length_b                   15.3222(16)
_cell_length_c                   25.014(3)
_cell_measurement_reflns_used    66991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      1.57
_cell_volume                     4676.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex2'
_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  0.1064
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66991
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2004
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         8821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+7.9957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                6968
_reflns_number_total             8821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04532d2.cif
_cod_data_source_block           sg480
_cod_depositor_comments          'Adding full bibliography for 7041605.cif.'
_cod_original_cell_volume        4676.3(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7041605
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
Ni1 Ni 0.41607(3) 0.43631(3) 0.281645(16) 0.02037(13) Uani 1 1 d .
Ni2 Ni 0.39535(3) 0.27787(3) 0.288880(16) 0.02146(13) Uani 1 1 d .
N12 N 0.3729(2) 0.21593(18) 0.35266(11) 0.0228(6) Uani 1 1 d .
O1 O 0.32373(18) 0.37581(14) 0.39382(9) 0.0211(5) Uani 1 1 d .
O2 O 0.6740(2) 0.38719(17) 0.44920(10) 0.0334(6) Uani 1 1 d .
N13 N 0.5177(2) 0.19778(18) 0.29253(11) 0.0220(6) Uani 1 1 d .
C17 C 0.1524(3) 0.5611(2) 0.41961(13) 0.0256(8) Uani 1 1 d .
H17 H 0.0905 0.5730 0.4361 0.031 Uiso 1 1 calc R
N14 N 0.4196(2) 0.51096(17) 0.34374(10) 0.0200(6) Uani 1 1 d .
N15 N 0.5563(2) 0.49347(18) 0.27896(10) 0.0230(6) Uani 1 1 d .
C59 C 0.5288(4) 0.4732(4) 0.9848(2) 0.0634(13) Uiso 1 1 d .
H59A H 0.5329 0.5004 0.9493 0.076 Uiso 1 1 calc R
H59B H 0.4924 0.4157 0.9783 0.076 Uiso 1 1 calc R
C56 C 0.5297(3) 0.3317(3) 0.49619(16) 0.0421(10) Uani 1 1 d .
H56A H 0.4955 0.2953 0.4656 0.063 Uiso 1 1 calc R
H56B H 0.4735 0.3521 0.5163 0.063 Uiso 1 1 calc R
H56C H 0.5846 0.2974 0.5204 0.063 Uiso 1 1 calc R
C55 C 0.5840(3) 0.4088(3) 0.47514(15) 0.0340(9) Uani 1 1 d .
H55A H 0.5287 0.4408 0.4489 0.041 Uiso 1 1 calc R
H55B H 0.6102 0.4487 0.5058 0.041 Uiso 1 1 calc R
C54 C 0.6429(3) 0.3411(3) 0.39977(14) 0.0318(8) Uani 1 1 d .
H54A H 0.5766 0.3679 0.3781 0.038 Uiso 1 1 calc R
H54B H 0.6260 0.2797 0.4073 0.038 Uiso 1 1 calc R
C53 C 0.7357(3) 0.3450(3) 0.36922(16) 0.0395(10) Uani 1 1 d .
H53A H 0.7567 0.4060 0.3652 0.059 Uiso 1 1 calc R
H53B H 0.7130 0.3189 0.3332 0.059 Uiso 1 1 calc R
H53C H 0.7984 0.3127 0.3892 0.059 Uiso 1 1 calc R
C2 C 0.5220(3) 0.1375(2) 0.33280(14) 0.0250(7) Uani 1 1 d .
C3 C 0.6026(3) 0.0728(2) 0.34138(15) 0.0307(8) Uani 1 1 d .
H3 H 0.6029 0.0307 0.3693 0.037 Uiso 1 1 calc R
C4 C 0.6815(3) 0.0707(2) 0.30904(15) 0.0321(8) Uani 1 1 d .
H4 H 0.7363 0.0266 0.3138 0.039 Uiso 1 1 calc R
C5 C 0.6795(3) 0.1341(2) 0.26944(14) 0.0279(8) Uani 1 1 d .
H5 H 0.7347 0.1355 0.2475 0.033 Uiso 1 1 calc R
C6 C 0.5970(3) 0.1947(2) 0.26213(13) 0.0256(7) Uani 1 1 d .
H6 H 0.5957 0.2368 0.2341 0.031 Uiso 1 1 calc R
C1 C 0.4380(3) 0.1487(2) 0.36472(14) 0.0268(8) Uani 1 1 d .
H1 H 0.4298 0.1095 0.3932 0.032 Uiso 1 1 calc R
C7 C 0.2825(3) 0.2254(2) 0.37967(13) 0.0229(7) Uani 1 1 d .
C8 C 0.2130(3) 0.1548(2) 0.38321(14) 0.0271(8) Uani 1 1 d .
H8 H 0.2320 0.0993 0.3707 0.033 Uiso 1 1 calc R
C9 C 0.1172(3) 0.1629(2) 0.40435(14) 0.0293(8) Uani 1 1 d .
C26 C 0.0372(3) 0.0854(2) 0.40306(16) 0.0349(9) Uani 1 1 d .
C28 C -0.0688(4) 0.1094(3) 0.4237(2) 0.0615(14) Uani 1 1 d .
H28A H -0.1174 0.0585 0.4206 0.092 Uiso 1 1 calc R
H28B H -0.1056 0.1574 0.4019 0.092 Uiso 1 1 calc R
H28C H -0.0508 0.1275 0.4619 0.092 Uiso 1 1 calc R
C29 C 0.0056(6) 0.0511(5) 0.3458(3) 0.111(3) Uani 1 1 d .
H29A H 0.0701 0.0256 0.3341 0.167 Uiso 1 1 calc R
H29B H -0.0227 0.0990 0.3214 0.167 Uiso 1 1 calc R
H29C H -0.0511 0.0062 0.3448 0.167 Uiso 1 1 calc R
C27 C 0.0917(5) 0.0131(4) 0.4383(3) 0.086(2) Uani 1 1 d .
H27A H 0.0420 -0.0370 0.4361 0.129 Uiso 1 1 calc R
H27B H 0.1096 0.0334 0.4760 0.129 Uiso 1 1 calc R
H27C H 0.1591 -0.0042 0.4257 0.129 Uiso 1 1 calc R
C10 C 0.0949(3) 0.2437(2) 0.42457(13) 0.0265(8) Uani 1 1 d .
H10 H 0.0308 0.2502 0.4402 0.032 Uiso 1 1 calc R
C11 C 0.1625(3) 0.3158(2) 0.42296(13) 0.0235(7) Uani 1 1 d .
C13 C 0.1387(3) 0.4029(2) 0.44811(13) 0.0239(7) Uani 1 1 d .
C15 C 0.0151(3) 0.4170(3) 0.44283(16) 0.0348(9) Uani 1 1 d .
H15A H -0.0193 0.4136 0.4045 0.052 Uiso 1 1 calc R
H15B H 0.0013 0.4746 0.4572 0.052 Uiso 1 1 calc R
H15C H -0.0158 0.3718 0.4634 0.052 Uiso 1 1 calc R
C16 C 0.1904(3) 0.4758(2) 0.41983(12) 0.0216(7) Uani 1 1 d .
C18 C 0.2008(3) 0.6301(2) 0.39642(13) 0.0253(7) Uani 1 1 d .
C19 C 0.2917(3) 0.6113(2) 0.37369(12) 0.0222(7) Uani 1 1 d .
H19 H 0.3277 0.6573 0.3585 0.027 Uiso 1 1 calc R
C20 C 0.3322(3) 0.5264(2) 0.37240(12) 0.0209(7) Uani 1 1 d .
C30 C 0.5045(3) 0.5641(2) 0.35315(13) 0.0219(7) Uani 1 1 d .
H30 H 0.5128 0.6058 0.3817 0.026 Uiso 1 1 calc R
C31 C 0.5831(3) 0.5555(2) 0.31816(13) 0.0223(7) Uani 1 1 d .
C35 C 0.6261(3) 0.4820(2) 0.24406(14) 0.0277(8) Uani 1 1 d .
H35 H 0.6091 0.4392 0.2164 0.033 Uiso 1 1 calc R
C34 C 0.7217(3) 0.5298(3) 0.24672(15) 0.0352(9) Uani 1 1 d .
H34 H 0.7692 0.5192 0.2215 0.042 Uiso 1 1 calc R
C33 C 0.7478(3) 0.5932(3) 0.28634(16) 0.0357(9) Uani 1 1 d .
H33 H 0.8124 0.6273 0.2883 0.043 Uiso 1 1 calc R
C32 C 0.6782(3) 0.6058(2) 0.32274(15) 0.0296(8) Uani 1 1 d .
H32 H 0.6946 0.6483 0.3507 0.035 Uiso 1 1 calc R
C21 C 0.2803(3) 0.4590(2) 0.39536(12) 0.0201(7) Uani 1 1 d .
C12 C 0.2547(3) 0.3069(2) 0.39910(12) 0.0210(7) Uani 1 1 d .
C22 C 0.1496(3) 0.7212(3) 0.39486(15) 0.0365(9) Uani 1 1 d .
C23 C 0.0336(4) 0.7174(4) 0.3602(2) 0.0679(16) Uani 1 1 d .
H23A H 0.0387 0.6997 0.3231 0.102 Uiso 1 1 calc R
H23B H -0.0007 0.7751 0.3595 0.102 Uiso 1 1 calc R
H23C H -0.0108 0.6748 0.3760 0.102 Uiso 1 1 calc R
C25 C 0.2165(4) 0.7881(2) 0.36885(17) 0.0401(10) Uani 1 1 d .
H25A H 0.2907 0.7919 0.3902 0.060 Uiso 1 1 calc R
H25B H 0.1811 0.8454 0.3680 0.060 Uiso 1 1 calc R
H25C H 0.2206 0.7698 0.3317 0.060 Uiso 1 1 calc R
C24 C 0.1433(6) 0.7507(3) 0.4525(2) 0.075(2) Uani 1 1 d .
H24A H 0.0968 0.7103 0.4686 0.113 Uiso 1 1 calc R
H24B H 0.1119 0.8096 0.4514 0.113 Uiso 1 1 calc R
H24C H 0.2171 0.7514 0.4745 0.113 Uiso 1 1 calc R
C14 C 0.1932(3) 0.4027(2) 0.50862(13) 0.0279(8) Uani 1 1 d .
H14A H 0.1589 0.3579 0.5280 0.042 Uiso 1 1 calc R
H14B H 0.1837 0.4601 0.5245 0.042 Uiso 1 1 calc R
H14C H 0.2716 0.3901 0.5117 0.042 Uiso 1 1 calc R
C37 C 0.2886(3) 0.3646(2) 0.26532(13) 0.0214(7) Uani 1 1 d .
C44 C 0.1730(3) 0.3732(2) 0.27047(12) 0.0227(7) Uani 1 1 d .
C45 C 0.1253(3) 0.4543(2) 0.27563(13) 0.0258(7) Uani 1 1 d .
H45 H 0.1677 0.5058 0.2748 0.031 Uiso 1 1 calc R
C46 C 0.0165(3) 0.4610(3) 0.28200(14) 0.0320(8) Uani 1 1 d .
H46 H -0.0146 0.5170 0.2851 0.038 Uiso 1 1 calc R
C47 C -0.0468(3) 0.3876(3) 0.28386(14) 0.0373(9) Uani 1 1 d .
H47 H -0.1211 0.3927 0.2882 0.045 Uiso 1 1 calc R
C48 C -0.0007(3) 0.3063(3) 0.27929(16) 0.0370(9) Uani 1 1 d .
H48 H -0.0436 0.2553 0.2807 0.044 Uiso 1 1 calc R
C49 C 0.1081(3) 0.2987(3) 0.27263(14) 0.0308(8) Uani 1 1 d .
H49 H 0.1387 0.2425 0.2695 0.037 Uiso 1 1 calc R
C36 C 0.3553(3) 0.3528(2) 0.22775(13) 0.0217(7) Uani 1 1 d .
C38 C 0.3406(3) 0.3426(2) 0.16863(13) 0.0222(7) Uani 1 1 d .
C43 C 0.4287(3) 0.3297(2) 0.14163(14) 0.0295(8) Uani 1 1 d .
H43 H 0.5011 0.3279 0.1618 0.035 Uiso 1 1 calc R
C42 C 0.4118(3) 0.3194(3) 0.08570(14) 0.0341(9) Uani 1 1 d .
H42 H 0.4730 0.3113 0.0681 0.041 Uiso 1 1 calc R
C41 C 0.3080(3) 0.3208(3) 0.05529(14) 0.0364(9) Uani 1 1 d .
H41 H 0.2971 0.3134 0.0170 0.044 Uiso 1 1 calc R
C40 C 0.2190(3) 0.3331(3) 0.08149(14) 0.0335(8) Uani 1 1 d .
H40 H 0.1466 0.3336 0.0611 0.040 Uiso 1 1 calc R
C39 C 0.2358(3) 0.3447(2) 0.13714(14) 0.0254(7) Uani 1 1 d .
H39 H 0.1745 0.3544 0.1544 0.031 Uiso 1 1 calc R
C58 C 0.6369(7) 0.4635(6) 1.0168(3) 0.113(3) Uiso 1 1 d .
H58A H 0.6346 0.4332 1.0516 0.135 Uiso 1 1 calc R
H58B H 0.6738 0.5206 1.0244 0.135 Uiso 1 1 calc R
C57 C 0.6942(17) 0.4063(13) 0.9782(8) 0.314(10) Uiso 1 1 d .
H57A H 0.6582 0.3492 0.9731 0.471 Uiso 1 1 calc R
H57B H 0.7716 0.3984 0.9943 0.471 Uiso 1 1 calc R
H57C H 0.6887 0.4354 0.9430 0.471 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'
O O 0.0106 0.0060 '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'
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
C37 Ni1 C36 41.99(14) .
C37 Ni1 N14 114.51(13) .
C36 Ni1 N14 156.42(13) .
C37 Ni1 N15 163.04(13) .
C36 Ni1 N15 121.04(13) .
N14 Ni1 N15 82.43(11) .
C37 Ni1 Ni2 49.61(10) .
C36 Ni1 Ni2 49.94(10) .
N14 Ni1 Ni2 121.14(8) .
N15 Ni1 Ni2 123.41(8) .
C37 Ni2 C36 42.25(14) .
C37 Ni2 N12 114.18(13) .
C36 Ni2 N12 155.44(13) .
C37 Ni2 N13 162.82(13) .
C36 Ni2 N13 120.58(13) .
N12 Ni2 N13 82.84(12) .
C37 Ni2 Ni1 50.11(10) .
C36 Ni2 Ni1 50.23(10) .
N12 Ni2 Ni1 125.72(8) .
N13 Ni2 Ni1 122.59(8) .
C1 N12 C7 118.6(3) .
C1 N12 Ni2 114.0(2) .
C7 N12 Ni2 126.2(2) .
C12 O1 C21 116.7(2) .
C54 O2 C55 113.5(3) .
C6 N13 C2 117.2(3) .
C6 N13 Ni2 129.7(2) .
C2 N13 Ni2 113.1(2) .
C16 C17 C18 123.1(3) .
C16 C17 H17 118.5 .
C18 C17 H17 118.5 .
C30 N14 C20 117.6(3) .
C30 N14 Ni1 114.5(2) .
C20 N14 Ni1 126.6(2) .
C35 N15 C31 117.1(3) .
C35 N15 Ni1 129.8(2) .
C31 N15 Ni1 113.0(2) .
C59 C59 C58 105.9(7) 3_667
C59 C59 H59A 110.6 3_667
C58 C59 H59A 110.6 .
C59 C59 H59B 110.6 3_667
C58 C59 H59B 110.6 .
H59A C59 H59B 108.7 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
O2 C55 C56 114.3(3) .
O2 C55 H55A 108.7 .
C56 C55 H55A 108.7 .
O2 C55 H55B 108.7 .
C56 C55 H55B 108.7 .
H55A C55 H55B 107.6 .
O2 C54 C53 108.2(3) .
O2 C54 H54A 110.1 .
C53 C54 H54A 110.1 .
O2 C54 H54B 110.1 .
C53 C54 H54B 110.1 .
H54A C54 H54B 108.4 .
C54 C53 H53A 109.5 .
C54 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
C54 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
N13 C2 C3 121.9(3) .
N13 C2 C1 113.2(3) .
C3 C2 C1 124.8(3) .
C4 C3 C2 119.4(3) .
C4 C3 H3 120.3 .
C2 C3 H3 120.3 .
C3 C4 C5 118.6(3) .
C3 C4 H4 120.7 .
C5 C4 H4 120.7 .
C6 C5 C4 119.4(3) .
C6 C5 H5 120.3 .
C4 C5 H5 120.3 .
N13 C6 C5 123.4(3) .
N13 C6 H6 118.3 .
C5 C6 H6 118.3 .
N12 C1 C2 116.5(3) .
N12 C1 H1 121.8 .
C2 C1 H1 121.8 .
C8 C7 C12 118.4(3) .
C8 C7 N12 120.1(3) .
C12 C7 N12 121.3(3) .
C9 C8 C7 122.3(3) .
C9 C8 H8 118.8 .
C7 C8 H8 118.8 .
C10 C9 C8 117.3(3) .
C10 C9 C26 121.8(3) .
C8 C9 C26 120.9(3) .
C27 C26 C29 108.3(5) .
C27 C26 C28 107.5(4) .
C29 C26 C28 107.9(4) .
C27 C26 C9 109.6(4) .
C29 C26 C9 110.2(3) .
C28 C26 C9 113.1(3) .
C26 C28 H28A 109.5 .
C26 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C26 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C26 C29 H29A 109.5 .
C26 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C26 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C9 C10 C11 122.6(3) .
C9 C10 H10 118.7 .
C11 C10 H10 118.7 .
C12 C11 C10 118.8(3) .
C12 C11 C13 119.8(3) .
C10 C11 C13 121.4(3) .
C16 C13 C11 108.8(3) .
C16 C13 C15 110.7(3) .
C11 C13 C15 110.6(3) .
C16 C13 C14 108.0(3) .
C11 C13 C14 108.6(3) .
C15 C13 C14 110.0(3) .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C21 C16 C17 118.1(3) .
C21 C16 C13 120.3(3) .
C17 C16 C13 121.5(3) .
C19 C18 C17 117.1(3) .
C19 C18 C22 123.0(3) .
C17 C18 C22 119.7(3) .
C18 C19 C20 121.9(3) .
C18 C19 H19 119.1 .
C20 C19 H19 119.1 .
C21 C20 C19 119.0(3) .
C21 C20 N14 122.3(3) .
C19 C20 N14 118.5(3) .
N14 C30 C31 116.4(3) .
N14 C30 H30 121.8 .
C31 C30 H30 121.8 .
N15 C31 C32 122.6(3) .
N15 C31 C30 113.6(3) .
C32 C31 C30 123.9(3) .
N15 C35 C34 122.9(3) .
N15 C35 H35 118.6 .
C34 C35 H35 118.6 .
C33 C34 C35 119.7(3) .
C33 C34 H34 120.2 .
C35 C34 H34 120.2 .
C32 C33 C34 118.6(3) .
C32 C33 H33 120.7 .
C34 C33 H33 120.7 .
C33 C32 C31 119.2(4) .
C33 C32 H32 120.4 .
C31 C32 H32 120.4 .
O1 C21 C16 122.0(3) .
O1 C21 C20 117.3(3) .
C16 C21 C20 120.7(3) .
O1 C12 C11 122.6(3) .
O1 C12 C7 116.9(3) .
C11 C12 C7 120.5(3) .
C24 C22 C18 109.7(3) .
C24 C22 C25 109.0(4) .
C18 C22 C25 111.6(3) .
C24 C22 C23 110.1(4) .
C18 C22 C23 108.6(4) .
C25 C22 C23 107.9(3) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C25 H25A 109.5 .
C22 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C22 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C36 C37 C44 142.2(3) .
C36 C37 Ni2 69.34(19) .
C44 C37 Ni2 132.4(2) .
C36 C37 Ni1 69.23(19) .
C44 C37 Ni1 135.6(2) .
Ni2 C37 Ni1 80.28(13) .
C45 C44 C49 117.8(3) .
C45 C44 C37 121.7(3) .
C49 C44 C37 120.4(3) .
C46 C45 C44 120.9(3) .
C46 C45 H45 119.5 .
C44 C45 H45 119.5 .
C47 C46 C45 120.9(4) .
C47 C46 H46 119.5 .
C45 C46 H46 119.5 .
C46 C47 C48 119.1(3) .
C46 C47 H47 120.5 .
C48 C47 H47 120.5 .
C47 C48 C49 120.6(4) .
C47 C48 H48 119.7 .
C49 C48 H48 119.7 .
C48 C49 C44 120.7(4) .
C48 C49 H49 119.7 .
C44 C49 H49 119.7 .
C37 C36 C38 136.4(3) .
C37 C36 Ni2 68.42(19) .
C38 C36 Ni2 135.5(2) .
C37 C36 Ni1 68.78(19) .
C38 C36 Ni1 138.2(2) .
Ni2 C36 Ni1 79.83(13) .
C39 C38 C43 117.4(3) .
C39 C38 C36 120.3(3) .
C43 C38 C36 122.3(3) .
C42 C43 C38 120.9(3) .
C42 C43 H43 119.6 .
C38 C43 H43 119.6 .
C41 C42 C43 121.1(3) .
C41 C42 H42 119.5 .
C43 C42 H42 119.5 .
C42 C41 C40 118.9(3) .
C42 C41 H41 120.5 .
C40 C41 H41 120.5 .
C39 C40 C41 120.0(3) .
C39 C40 H40 120.0 .
C41 C40 H40 120.0 .
C40 C39 C38 121.7(3) .
C40 C39 H39 119.1 .
C38 C39 H39 119.1 .
C59 C58 C57 101.2(10) .
C59 C58 H58A 111.5 .
C57 C58 H58A 111.5 .
C59 C58 H58B 111.5 .
C57 C58 H58B 111.5 .
H58A C58 H58B 109.3 .
C58 C57 H57A 109.5 .
C58 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C58 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C37 1.908(3) .
Ni1 C36 1.914(3) .
Ni1 N14 1.923(3) .
Ni1 N15 1.959(3) .
Ni1 Ni2 2.4513(6) .
Ni2 C37 1.894(3) .
Ni2 C36 1.906(3) .
Ni2 N12 1.918(3) .
Ni2 N13 1.940(3) .
N12 C1 1.310(4) .
N12 C7 1.415(4) .
O1 C12 1.380(4) .
O1 C21 1.388(4) .
O2 C54 1.417(4) .
O2 C55 1.426(5) .
N13 C6 1.346(4) .
N13 C2 1.361(4) .
C17 C16 1.389(5) .
C17 C18 1.392(5) .
C17 H17 0.9500 .
N14 C30 1.318(4) .
N14 C20 1.421(4) .
N15 C35 1.345(4) .
N15 C31 1.364(4) .
C59 C59 1.397(10) 3_667
C59 C58 1.442(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C56 C55 1.500(6) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C54 C53 1.491(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C2 C3 1.396(5) .
C2 C1 1.431(5) .
C3 C4 1.376(5) .
C3 H3 0.9500 .
C4 C5 1.384(5) .
C4 H4 0.9500 .
C5 C6 1.369(5) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C1 H1 0.9500 .
C7 C8 1.395(5) .
C7 C12 1.405(5) .
C8 C9 1.389(5) .
C8 H8 0.9500 .
C9 C10 1.383(5) .
C9 C26 1.543(5) .
C26 C27 1.500(8) .
C26 C29 1.511(7) .
C26 C28 1.539(6) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C10 C11 1.391(5) .
C10 H10 0.9500 .
C11 C12 1.387(4) .
C11 C13 1.527(5) .
C13 C16 1.523(5) .
C13 C15 1.529(5) .
C13 C14 1.545(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C21 1.387(4) .
C18 C19 1.379(5) .
C18 C22 1.531(5) .
C19 C20 1.396(5) .
C19 H19 0.9500 .
C20 C21 1.394(5) .
C30 C31 1.427(5) .
C30 H30 0.9500 .
C31 C32 1.396(5) .
C35 C34 1.385(5) .
C35 H35 0.9500 .
C34 C33 1.385(6) .
C34 H34 0.9500 .
C33 C32 1.375(5) .
C33 H33 0.9500 .
C32 H32 0.9500 .
C22 C24 1.526(6) .
C22 C25 1.534(6) .
C22 C23 1.544(7) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C37 C36 1.370(5) .
C37 C44 1.468(5) .
C44 C45 1.392(5) .
C44 C49 1.403(5) .
C45 C46 1.389(5) .
C45 H45 0.9500 .
C46 C47 1.378(6) .
C46 H46 0.9500 .
C47 C48 1.383(6) .
C47 H47 0.9500 .
C48 C49 1.394(5) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C36 C38 1.466(4) .
C38 C39 1.395(5) .
C38 C43 1.396(5) .
C43 C42 1.386(5) .
C43 H43 0.9500 .
C42 C41 1.374(6) .
C42 H42 0.9500 .
C41 C40 1.392(5) .
C41 H41 0.9500 .
C40 C39 1.382(5) .
C40 H40 0.9500 .
C39 H39 0.9500 .
C58 C57 1.565(19) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 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
C36 Ni1 Ni2 C37 -55.97(18) .
N14 Ni1 Ni2 C37 97.03(16) .
N15 Ni1 Ni2 C37 -160.60(16) .
C37 Ni1 Ni2 C36 55.97(18) .
N14 Ni1 Ni2 C36 153.01(16) .
N15 Ni1 Ni2 C36 -104.62(16) .
C37 Ni1 Ni2 N12 -93.24(16) .
C36 Ni1 Ni2 N12 -149.21(17) .
N14 Ni1 Ni2 N12 3.79(14) .
N15 Ni1 Ni2 N12 106.16(14) .
C37 Ni1 Ni2 N13 160.66(16) .
C36 Ni1 Ni2 N13 104.68(16) .
N14 Ni1 Ni2 N13 -102.31(13) .
N15 Ni1 Ni2 N13 0.06(13) .
C37 Ni2 N12 C1 171.5(2) .
C36 Ni2 N12 C1 157.5(3) .
N13 Ni2 N12 C1 -6.0(2) .
Ni1 Ni2 N12 C1 -131.3(2) .
C37 Ni2 N12 C7 4.8(3) .
C36 Ni2 N12 C7 -9.3(5) .
N13 Ni2 N12 C7 -172.8(3) .
Ni1 Ni2 N12 C7 61.9(3) .
C37 Ni2 N13 C6 13.0(6) .
C36 Ni2 N13 C6 13.3(3) .
N12 Ni2 N13 C6 -174.5(3) .
Ni1 Ni2 N13 C6 -46.4(3) .
C37 Ni2 N13 C2 -168.0(4) .
C36 Ni2 N13 C2 -167.7(2) .
N12 Ni2 N13 C2 4.4(2) .
Ni1 Ni2 N13 C2 132.6(2) .
C37 Ni1 N14 C30 -176.3(2) .
C36 Ni1 N14 C30 -172.2(3) .
N15 Ni1 N14 C30 2.9(2) .
Ni2 Ni1 N14 C30 127.5(2) .
C37 Ni1 N14 C20 -9.8(3) .
C36 Ni1 N14 C20 -5.7(5) .
N15 Ni1 N14 C20 169.4(3) .
Ni2 Ni1 N14 C20 -66.0(3) .
C37 Ni1 N15 C35 -2.9(6) .
C36 Ni1 N15 C35 -2.6(3) .
N14 Ni1 N15 C35 179.7(3) .
Ni2 Ni1 N15 C35 57.3(3) .
C37 Ni1 N15 C31 175.2(4) .
C36 Ni1 N15 C31 175.5(2) .
N14 Ni1 N15 C31 -2.2(2) .
Ni2 Ni1 N15 C31 -124.67(19) .
C54 O2 C55 C56 67.5(4) .
C55 O2 C54 C53 163.8(3) .
C6 N13 C2 C3 -2.3(5) .
Ni2 N13 C2 C3 178.6(3) .
C6 N13 C2 C1 176.9(3) .
Ni2 N13 C2 C1 -2.3(3) .
N13 C2 C3 C4 1.4(5) .
C1 C2 C3 C4 -177.7(3) .
C2 C3 C4 C5 1.1(5) .
C3 C4 C5 C6 -2.5(5) .
C2 N13 C6 C5 0.8(5) .
Ni2 N13 C6 C5 179.7(2) .
C4 C5 C6 N13 1.7(5) .
C7 N12 C1 C2 174.3(3) .
Ni2 N12 C1 C2 6.5(4) .
N13 C2 C1 N12 -2.7(4) .
C3 C2 C1 N12 176.4(3) .
C1 N12 C7 C8 -48.7(4) .
Ni2 N12 C7 C8 117.5(3) .
C1 N12 C7 C12 137.1(3) .
Ni2 N12 C7 C12 -56.7(4) .
C12 C7 C8 C9 1.1(5) .
N12 C7 C8 C9 -173.3(3) .
C7 C8 C9 C10 -3.1(5) .
C7 C8 C9 C26 174.6(3) .
C10 C9 C26 C27 -117.4(5) .
C8 C9 C26 C27 65.1(5) .
C10 C9 C26 C29 123.6(5) .
C8 C9 C26 C29 -54.0(6) .
C10 C9 C26 C28 2.6(5) .
C8 C9 C26 C28 -174.9(4) .
C8 C9 C10 C11 1.8(5) .
C26 C9 C10 C11 -175.8(3) .
C9 C10 C11 C12 1.4(5) .
C9 C10 C11 C13 -176.9(3) .
C12 C11 C13 C16 26.5(4) .
C10 C11 C13 C16 -155.1(3) .
C12 C11 C13 C15 148.3(3) .
C10 C11 C13 C15 -33.3(4) .
C12 C11 C13 C14 -90.8(4) .
C10 C11 C13 C14 87.5(4) .
C18 C17 C16 C21 -0.5(5) .
C18 C17 C16 C13 176.9(3) .
C11 C13 C16 C21 -25.7(4) .
C15 C13 C16 C21 -147.4(3) .
C14 C13 C16 C21 92.1(3) .
C11 C13 C16 C17 157.0(3) .
C15 C13 C16 C17 35.3(4) .
C14 C13 C16 C17 -85.2(4) .
C16 C17 C18 C19 -1.1(5) .
C16 C17 C18 C22 176.3(3) .
C17 C18 C19 C20 1.8(5) .
C22 C18 C19 C20 -175.5(3) .
C18 C19 C20 C21 -0.8(5) .
C18 C19 C20 N14 174.1(3) .
C30 N14 C20 C21 -137.1(3) .
Ni1 N14 C20 C21 56.7(4) .
C30 N14 C20 C19 48.1(4) .
Ni1 N14 C20 C19 -118.0(3) .
C20 N14 C30 C31 -170.8(3) .
Ni1 N14 C30 C31 -3.1(4) .
C35 N15 C31 C32 0.0(5) .
Ni1 N15 C31 C32 -178.3(2) .
C35 N15 C31 C30 179.5(3) .
Ni1 N15 C31 C30 1.2(3) .
N14 C30 C31 N15 1.2(4) .
N14 C30 C31 C32 -179.3(3) .
C31 N15 C35 C34 0.1(5) .
Ni1 N15 C35 C34 178.1(3) .
N15 C35 C34 C33 -0.7(5) .
C35 C34 C33 C32 1.1(5) .
C34 C33 C32 C31 -0.9(5) .
N15 C31 C32 C33 0.4(5) .
C30 C31 C32 C33 -179.0(3) .
C12 O1 C21 C16 22.8(4) .
C12 O1 C21 C20 -158.8(3) .
C17 C16 C21 O1 179.8(3) .
C13 C16 C21 O1 2.5(4) .
C17 C16 C21 C20 1.5(4) .
C13 C16 C21 C20 -175.9(3) .
C19 C20 C21 O1 -179.3(3) .
N14 C20 C21 O1 6.0(4) .
C19 C20 C21 C16 -0.8(5) .
N14 C20 C21 C16 -175.5(3) .
C21 O1 C12 C11 -21.9(4) .
C21 O1 C12 C7 158.9(3) .
C10 C11 C12 O1 177.3(3) .
C13 C11 C12 O1 -4.3(5) .
C10 C11 C12 C7 -3.5(5) .
C13 C11 C12 C7 174.9(3) .
C8 C7 C12 O1 -178.5(3) .
N12 C7 C12 O1 -4.2(5) .
C8 C7 C12 C11 2.3(5) .
N12 C7 C12 C11 176.6(3) .
C19 C18 C22 C24 -124.8(4) .
C17 C18 C22 C24 57.9(5) .
C19 C18 C22 C25 -4.0(5) .
C17 C18 C22 C25 178.8(3) .
C19 C18 C22 C23 114.8(4) .
C17 C18 C22 C23 -62.4(4) .
N12 Ni2 C37 C36 -171.35(18) .
N13 Ni2 C37 C36 0.4(5) .
Ni1 Ni2 C37 C36 71.34(18) .
C36 Ni2 C37 C44 143.1(4) .
N12 Ni2 C37 C44 -28.3(3) .
N13 Ni2 C37 C44 143.5(4) .
Ni1 Ni2 C37 C44 -145.6(4) .
C36 Ni2 C37 Ni1 -71.34(18) .
N12 Ni2 C37 Ni1 117.31(11) .
N13 Ni2 C37 Ni1 -70.9(4) .
N14 Ni1 C37 C36 177.55(18) .
N15 Ni1 C37 C36 0.4(5) .
Ni2 Ni1 C37 C36 -71.46(19) .
C36 Ni1 C37 C44 -145.1(4) .
N14 Ni1 C37 C44 32.5(4) .
N15 Ni1 C37 C44 -144.7(4) .
Ni2 Ni1 C37 C44 143.4(4) .
C36 Ni1 C37 Ni2 71.46(19) .
N14 Ni1 C37 Ni2 -110.99(12) .
N15 Ni1 C37 Ni2 71.9(4) .
C36 C37 C44 C45 -99.3(5) .
Ni2 C37 C44 C45 147.2(3) .
Ni1 C37 C44 C45 19.9(5) .
C36 C37 C44 C49 83.4(6) .
Ni2 C37 C44 C49 -30.1(5) .
Ni1 C37 C44 C49 -157.4(3) .
C49 C44 C45 C46 -0.8(5) .
C37 C44 C45 C46 -178.2(3) .
C44 C45 C46 C47 0.6(5) .
C45 C46 C47 C48 0.0(5) .
C46 C47 C48 C49 -0.3(6) .
C47 C48 C49 C44 0.1(6) .
C45 C44 C49 C48 0.5(5) .
C37 C44 C49 C48 177.9(3) .
C44 C37 C36 C38 0.5(8) .
Ni2 C37 C36 C38 134.2(4) .
Ni1 C37 C36 C38 -138.7(4) .
C44 C37 C36 Ni2 -133.7(5) .
Ni1 C37 C36 Ni2 87.13(10) .
C44 C37 C36 Ni1 139.2(5) .
Ni2 C37 C36 Ni1 -87.13(10) .
N12 Ni2 C36 C37 19.3(4) .
N13 Ni2 C36 C37 -179.85(18) .
Ni1 Ni2 C36 C37 -71.06(18) .
C37 Ni2 C36 C38 -135.1(4) .
N12 Ni2 C36 C38 -115.8(4) .
N13 Ni2 C36 C38 45.1(4) .
Ni1 Ni2 C36 C38 153.9(4) .
C37 Ni2 C36 Ni1 71.06(18) .
N12 Ni2 C36 Ni1 90.3(3) .
N13 Ni2 C36 Ni1 -108.79(12) .
N14 Ni1 C36 C37 -5.6(4) .
N15 Ni1 C36 C37 -179.86(18) .
Ni2 Ni1 C36 C37 70.65(19) .
C37 Ni1 C36 C38 136.9(5) .
N14 Ni1 C36 C38 131.3(4) .
N15 Ni1 C36 C38 -43.0(4) .
Ni2 Ni1 C36 C38 -152.5(4) .
C37 Ni1 C36 Ni2 -70.65(19) .
N14 Ni1 C36 Ni2 -76.2(3) .
N15 Ni1 C36 Ni2 109.49(13) .
C37 C36 C38 C39 0.5(6) .
Ni2 C36 C38 C39 108.4(4) .
Ni1 C36 C38 C39 -112.1(4) .
C37 C36 C38 C43 -178.9(4) .
Ni2 C36 C38 C43 -70.9(5) .
Ni1 C36 C38 C43 68.5(5) .
C39 C38 C43 C42 0.0(5) .
C36 C38 C43 C42 179.3(3) .
C38 C43 C42 C41 -0.6(6) .
C43 C42 C41 C40 0.3(6) .
C42 C41 C40 C39 0.7(6) .
C41 C40 C39 C38 -1.4(6) .
C43 C38 C39 C40 1.1(5) .
C36 C38 C39 C40 -178.3(3) .
C59 C59 C58 C57 -177.7(10) 3_667
