#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179796 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009257.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_7009257
loop_
_publ_author_name
'De-qiang Ma'
'Shiro Hikichi'
'Munetaka Akita'
'Yoshihiko Moro-oka'
_publ_section_title
;
 An entry to half-sandwich complexes of first row transition metals
 (Ni, Co, Mn) containing the Kläui tripodal ligand, LOMe: synthesis
 and crystal structures of oligomeric, [LOMeM(μ-X)(L)]n
 (n = 2, 4), and monomeric complexes, LOMeM(L2)(X)
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1123
_journal_page_last               1134
_journal_paper_doi               10.1039/a909580b
_journal_year                    2000
_chemical_formula_sum            'C51 H64 B Co N3 Ni O10 P3'
_chemical_formula_weight         1100.41
_chemical_name_common            'compound 14'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.468(2)
_cell_length_b                   16.435(3)
_cell_length_c                   26.532(12)
_cell_measurement_temperature    213(2)
_cell_volume                     5398(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.766
_diffrn_measured_fraction_theta_max 0.766
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9507
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.802
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_refine_diff_density_max         0.416
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.697
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.697
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                8806
_reflns_number_total             9507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909580b.txt
_cod_data_source_block           14
_cod_database_code               7009257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.28402(4) 0.21308(3) 0.143096(18) 0.03597(15) Uani 1 1 d . . .
Co Co 0.20086(5) 0.06915(3) 0.246374(19) 0.04068(17) Uani 1 1 d . . .
P1 P 0.22054(9) 0.19967(6) 0.25562(4) 0.0403(2) Uani 1 1 d . . .
P2 P 0.11141(9) 0.08237(6) 0.17190(4) 0.0426(3) Uani 1 1 d . . .
P3 P 0.34851(10) 0.05657(7) 0.21155(4) 0.0450(3) Uani 1 1 d . . .
O10 O 0.2664(5) 0.1672(6) 0.7822(3) 0.136(2) Uani 1 1 d . . .
O11 O 0.2548(2) 0.25039(17) 0.21394(10) 0.0442(6) Uani 1 1 d . . .
O12 O 0.3007(3) 0.21209(19) 0.30603(12) 0.0581(8) Uani 1 1 d . . .
O13 O 0.1153(3) 0.2416(2) 0.27382(12) 0.0550(8) Uani 1 1 d . . .
O21 O 0.1462(2) 0.14456(18) 0.13622(10) 0.0443(6) Uani 1 1 d . . .
O22 O -0.0118(3) 0.0986(2) 0.18021(12) 0.0563(8) Uani 1 1 d . . .
O23 O 0.1001(3) -0.0037(2) 0.14326(12) 0.0640(9) Uani 1 1 d . . .
O31 O 0.3778(2) 0.12034(17) 0.17510(11) 0.0443(6) Uani 1 1 d . . .
O32 O 0.3458(3) -0.0313(2) 0.18532(15) 0.0695(11) Uani 1 1 d . . .
O33 O 0.4531(3) 0.0437(2) 0.25261(14) 0.0638(9) Uani 1 1 d . . .
N1 N 0.4107(2) 0.2945(2) 0.14609(12) 0.0369(7) Uani 1 1 d . . .
N2 N 0.2100(2) 0.31275(19) 0.10645(12) 0.0365(7) Uani 1 1 d . . .
N3 N 0.3203(3) 0.1764(2) 0.06998(13) 0.0453(8) Uani 1 1 d . . .
C12 C 0.3339(5) 0.2921(3) 0.3235(2) 0.0729(16) Uani 1 1 d . . .
H1 H 0.3553 0.2907 0.3595 0.073 Uiso 1 1 calc R . .
H2 H 0.2748 0.3293 0.3161 0.073 Uiso 1 1 calc R . .
H3 H 0.3937 0.3096 0.3066 0.073 Uiso 1 1 calc R . .
C13 C 0.0426(4) 0.2862(4) 0.2390(2) 0.0684(14) Uani 1 1 d . . .
H4 H 0.0826 0.3178 0.2172 0.068 Uiso 1 1 calc R . .
H5 H 0.0002 0.3219 0.2574 0.068 Uiso 1 1 calc R . .
H6 H -0.0043 0.2492 0.2189 0.068 Uiso 1 1 calc R . .
C22 C -0.0919(5) 0.1031(4) 0.1368(2) 0.0757(16) Uani 1 1 d . . .
H7 H -0.1601 0.1181 0.1474 0.076 Uiso 1 1 calc R . .
H8 H -0.0984 0.0510 0.1203 0.076 Uiso 1 1 calc R . .
H9 H -0.0708 0.1431 0.1135 0.076 Uiso 1 1 calc R . .
C23 C 0.1317(7) -0.0160(4) 0.0943(2) 0.091(2) Uani 1 1 d . . .
H10 H 0.1439 -0.0729 0.0892 0.091 Uiso 1 1 calc R . .
H11 H 0.1970 0.0136 0.0913 0.091 Uiso 1 1 calc R . .
H12 H 0.0756 0.0030 0.0691 0.091 Uiso 1 1 calc R . .
C32 C 0.4222(6) -0.0528(4) 0.1527(3) 0.097(3) Uani 1 1 d . . .
H13 H 0.4083 -0.1072 0.1404 0.097 Uiso 1 1 calc R . .
H14 H 0.4935 -0.0500 0.1708 0.097 Uiso 1 1 calc R . .
H15 H 0.4171 -0.0158 0.1245 0.097 Uiso 1 1 calc R . .
C33 C 0.5080(5) 0.1137(5) 0.2738(3) 0.096(2) Uani 1 1 d . . .
H16 H 0.5840 0.1080 0.2720 0.096 Uiso 1 1 calc R . .
H17 H 0.4953 0.1195 0.3086 0.096 Uiso 1 1 calc R . .
H18 H 0.4816 0.1611 0.2550 0.096 Uiso 1 1 calc R . .
C41 C 0.1702(5) 0.0648(3) 0.32201(16) 0.0585(13) Uani 1 1 d . . .
C42 C 0.0769(4) 0.0427(3) 0.28970(19) 0.0596(13) Uani 1 1 d . . .
C43 C 0.1023(4) -0.0276(3) 0.26213(17) 0.0559(12) Uani 1 1 d . . .
C44 C 0.2100(4) -0.0482(3) 0.27690(17) 0.0547(12) Uani 1 1 d . . .
C45 C 0.2534(4) 0.0104(3) 0.31436(17) 0.0582(12) Uani 1 1 d . . .
C50 C 0.5096(3) 0.2841(3) 0.17166(15) 0.0427(9) Uani 1 1 d . . .
C51 C 0.5904(3) 0.3409(3) 0.17114(16) 0.0461(9) Uani 1 1 d . . .
C52 C 0.5715(3) 0.4102(3) 0.14220(16) 0.0456(9) Uani 1 1 d . . .
C53 C 0.4694(3) 0.4225(2) 0.11628(14) 0.0388(8) Uani 1 1 d . . .
C54 C 0.3894(3) 0.3636(2) 0.11941(13) 0.0341(7) Uani 1 1 d . . .
C55 C 0.2771(3) 0.3729(2) 0.09629(13) 0.0357(7) Uani 1 1 d . . .
C56 C 0.2398(3) 0.4391(2) 0.06700(15) 0.0417(8) Uani 1 1 d . . .
C57 C 0.1312(3) 0.4433(3) 0.04862(16) 0.0457(9) Uani 1 1 d . . .
C58 C 0.0633(3) 0.3817(3) 0.05978(16) 0.0459(9) Uani 1 1 d . . .
C59 C 0.1060(3) 0.3176(3) 0.08855(16) 0.0440(9) Uani 1 1 d . . .
C61 C 0.3534(4) 0.1751(3) 0.03208(17) 0.0482(10) Uani 1 1 d . . .
C62 C 0.3977(5) 0.1722(4) -0.01610(19) 0.0683(15) Uani 1 1 d . . .
H32 H 0.4677 0.1471 -0.0113 0.068 Uiso 1 1 calc R . .
H33 H 0.4041 0.2265 -0.0288 0.068 Uiso 1 1 calc R . .
H34 H 0.3506 0.1411 -0.0401 0.068 Uiso 1 1 calc R . .
C71 C 0.3416(3) 0.2228(2) 0.47944(15) 0.0417(8) Uani 1 1 d . . .
C72 C 0.3641(3) 0.1656(3) 0.44366(16) 0.0471(9) Uani 1 1 d . . .
C73 C 0.4628(4) 0.1635(4) 0.42348(18) 0.0619(13) Uani 1 1 d . . .
C74 C 0.5423(4) 0.2184(4) 0.4373(2) 0.0683(15) Uani 1 1 d . . .
C75 C 0.5214(4) 0.2778(4) 0.4727(2) 0.0682(14) Uani 1 1 d . . .
C76 C 0.4252(4) 0.2796(3) 0.49312(18) 0.0514(10) Uani 1 1 d . . .
C77 C 0.1288(3) 0.1838(2) 0.47192(15) 0.0392(8) Uani 1 1 d . . .
C78 C 0.1056(4) 0.2108(3) 0.42189(16) 0.0463(9) Uani 1 1 d . . .
C79 C 0.0120(4) 0.1904(3) 0.39116(17) 0.0538(11) Uani 1 1 d . . .
C80 C -0.0640(4) 0.1391(3) 0.40871(19) 0.0571(11) Uani 1 1 d . . .
C81 C -0.0443(4) 0.1099(3) 0.45764(19) 0.0537(10) Uani 1 1 d . . .
C82 C 0.0505(3) 0.1329(3) 0.48849(16) 0.0452(9) Uani 1 1 d . . .
C83 C 0.1945(3) 0.3044(2) 0.52956(16) 0.0416(8) Uani 1 1 d . . .
C84 C 0.2062(5) 0.3768(3) 0.50372(19) 0.0601(13) Uani 1 1 d . . .
C85 C 0.1667(6) 0.4505(3) 0.5190(2) 0.0771(19) Uani 1 1 d . . .
C86 C 0.1121(5) 0.4548(3) 0.5613(2) 0.0692(15) Uani 1 1 d . . .
C87 C 0.0964(4) 0.3839(3) 0.58714(18) 0.0535(11) Uani 1 1 d . . .
C88 C 0.1367(4) 0.3107(3) 0.57134(16) 0.0467(9) Uani 1 1 d . . .
C89 C 0.2692(3) 0.1520(2) 0.55539(14) 0.0371(8) Uani 1 1 d . . .
C90 C 0.2689(3) 0.0679(2) 0.54684(15) 0.0411(8) Uani 1 1 d . . .
C91 C 0.3113(3) 0.0107(3) 0.58328(19) 0.0529(11) Uani 1 1 d . . .
C92 C 0.3555(4) 0.0379(4) 0.6301(2) 0.0640(14) Uani 1 1 d . . .
C93 C 0.3572(4) 0.1197(4) 0.64067(18) 0.0639(14) Uani 1 1 d . . .
C94 C 0.3157(3) 0.1753(3) 0.60403(16) 0.0469(9) Uani 1 1 d . . .
C95 C 0.2814(10) 0.3150(10) 0.7756(6) 0.184(6) Uani 1 1 d . . .
H55 H 0.3572 0.3085 0.7734 0.184 Uiso 1 1 calc R . .
H56 H 0.2694 0.3656 0.7922 0.184 Uiso 1 1 calc R . .
H57 H 0.2427 0.3152 0.7421 0.184 Uiso 1 1 calc R . .
C96 C 0.2404(11) 0.2426(12) 0.8070(6) 0.183(6) Uani 1 1 d . . .
C97 C 0.2320(12) 0.0965(12) 0.8067(5) 0.177(6) Uani 1 1 d . . .
C98 C 0.2564(11) 0.0235(9) 0.7743(5) 0.168(5) Uani 1 1 d . . .
H62 H 0.2238 -0.0244 0.7866 0.168 Uiso 1 1 calc R . .
H63 H 0.3331 0.0159 0.7764 0.168 Uiso 1 1 calc R . .
H64 H 0.2275 0.0330 0.7396 0.168 Uiso 1 1 calc R . .
B1 B 0.2337(4) 0.2165(3) 0.50903(17) 0.0404(9) Uani 1 1 d . . .
H19 H 0.1774 0.1093 0.3454 0.070 Uiso 1 1 d . . .
H20 H 0.0066 0.0683 0.2865 0.071 Uiso 1 1 d . . .
H21 H 0.0531 -0.0555 0.2369 0.068 Uiso 1 1 d . . .
H22 H 0.2493 -0.0928 0.2650 0.068 Uiso 1 1 d . . .
H23 H 0.3263 0.0097 0.3314 0.070 Uiso 1 1 d . . .
H24 H 0.5232 0.2352 0.1906 0.051 Uiso 1 1 d . . .
H25 H 0.6588 0.3331 0.1909 0.055 Uiso 1 1 d . . .
H26 H 0.6276 0.4485 0.1398 0.055 Uiso 1 1 d . . .
H27 H 0.4537 0.4708 0.0962 0.047 Uiso 1 1 d . . .
H28 H 0.2892 0.4802 0.0586 0.050 Uiso 1 1 d . . .
H29 H 0.1032 0.4888 0.0285 0.054 Uiso 1 1 d . . .
H30 H -0.0129 0.3841 0.0480 0.055 Uiso 1 1 d . . .
H31 H 0.0587 0.2733 0.0954 0.053 Uiso 1 1 d . . .
H35 H 0.3094 0.1265 0.4322 0.057 Uiso 1 1 d . . .
H36 H 0.4749 0.1229 0.3988 0.072 Uiso 1 1 d . . .
H37 H 0.6089 0.2169 0.4232 0.081 Uiso 1 1 d . . .
H38 H 0.5769 0.3170 0.4828 0.079 Uiso 1 1 d . . .
H39 H 0.4128 0.3218 0.5170 0.061 Uiso 1 1 d . . .
H40 H 0.1561 0.2454 0.4077 0.056 Uiso 1 1 d . . .
H41 H -0.0003 0.2106 0.3572 0.064 Uiso 1 1 d . . .
H42 H -0.1287 0.1255 0.3873 0.067 Uiso 1 1 d . . .
H43 H -0.0958 0.0747 0.4708 0.065 Uiso 1 1 d . . .
H44 H 0.0612 0.1129 0.5229 0.055 Uiso 1 1 d . . .
H45 H 0.2427 0.3754 0.4736 0.071 Uiso 1 1 d . . .
H46 H 0.1789 0.4991 0.5001 0.087 Uiso 1 1 d . . .
H47 H 0.0839 0.5056 0.5712 0.080 Uiso 1 1 d . . .
H48 H 0.0581 0.3859 0.6157 0.066 Uiso 1 1 d . . .
H49 H 0.1259 0.2622 0.5901 0.056 Uiso 1 1 d . . .
H50 H 0.2374 0.0484 0.5147 0.051 Uiso 1 1 d . . .
H51 H 0.3108 -0.0463 0.5753 0.063 Uiso 1 1 d . . .
H52 H 0.3854 0.0016 0.6557 0.078 Uiso 1 1 d . . .
H53 H 0.3869 0.1394 0.6735 0.072 Uiso 1 1 d . . .
H54 H 0.3187 0.2320 0.6126 0.056 Uiso 1 1 d . . .
H58 H 0.1611 0.2442 0.8102 0.216 Uiso 1 1 d . . .
H59 H 0.2721 0.2415 0.8435 0.216 Uiso 1 1 d . . .
H60 H 0.2660 0.0915 0.8413 0.214 Uiso 1 1 d . . .
H61 H 0.1536 0.0993 0.8096 0.214 Uiso 1 1 d . . .
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
O31 Ni1 O21 93.40(12) . . ?
O31 Ni1 O11 89.85(12) . . ?
O21 Ni1 O11 90.43(12) . . ?
O31 Ni1 N1 94.05(12) . . ?
O21 Ni1 N1 172.55(13) . . ?
O11 Ni1 N1 89.39(12) . . ?
O31 Ni1 N2 171.38(12) . . ?
O21 Ni1 N2 94.09(12) . . ?
O11 Ni1 N2 94.37(12) . . ?
N1 Ni1 N2 78.50(13) . . ?
O31 Ni1 N3 89.67(13) . . ?
O21 Ni1 N3 91.74(13) . . ?
O11 Ni1 N3 177.80(13) . . ?
N1 Ni1 N3 88.50(13) . . ?
N2 Ni1 N3 85.83(14) . . ?
C42 Co C45 66.5(2) . . ?
C42 Co C43 39.97(19) . . ?
C45 Co C43 66.7(2) . . ?
C42 Co C41 39.5(2) . . ?
C45 Co C41 39.3(2) . . ?
C43 Co C41 66.47(19) . . ?
C42 Co C44 66.57(19) . . ?
C45 Co C44 40.5(2) . . ?
C43 Co C44 39.1(2) . . ?
C41 Co C44 66.66(18) . . ?
C42 Co P2 100.95(17) . . ?
C45 Co P2 156.03(15) . . ?
C43 Co P2 90.44(15) . . ?
C41 Co P2 138.46(18) . . ?
C44 Co P2 116.46(15) . . ?
C42 Co P3 160.30(15) . . ?
C45 Co P3 97.45(15) . . ?
C43 Co P3 124.39(15) . . ?
C41 Co P3 131.98(18) . . ?
C44 Co P3 93.85(13) . . ?
P2 Co P3 89.53(5) . . ?
C42 Co P1 103.07(15) . . ?
C45 Co P1 109.93(16) . . ?
C43 Co P1 142.54(15) . . ?
C41 Co P1 87.50(13) . . ?
C44 Co P1 150.28(14) . . ?
P2 Co P1 92.47(4) . . ?
P3 Co P1 92.99(4) . . ?
O11 P1 O12 110.32(18) . . ?
O11 P1 O13 107.49(17) . . ?
O12 P1 O13 98.42(19) . . ?
O11 P1 Co 120.56(12) . . ?
O12 P1 Co 105.92(12) . . ?
O13 P1 Co 111.88(14) . . ?
O21 P2 O22 109.28(18) . . ?
O21 P2 O23 108.60(17) . . ?
O22 P2 O23 100.4(2) . . ?
O21 P2 Co 119.43(12) . . ?
O22 P2 Co 106.86(13) . . ?
O23 P2 Co 110.56(15) . . ?
O31 P3 O32 110.11(18) . . ?
O31 P3 O33 106.74(19) . . ?
O32 P3 O33 98.6(2) . . ?
O31 P3 Co 119.52(12) . . ?
O32 P3 Co 107.25(14) . . ?
O33 P3 Co 112.63(14) . . ?
C97 O10 C96 113.1(13) . . ?
P1 O11 Ni1 127.74(18) . . ?
C12 O12 P1 121.2(3) . . ?
C13 O13 P1 120.5(3) . . ?
P2 O21 Ni1 128.73(17) . . ?
C22 O22 P2 119.1(3) . . ?
C23 O23 P2 122.9(4) . . ?
P3 O31 Ni1 128.16(17) . . ?
C32 O32 P3 120.9(4) . . ?
C33 O33 P3 118.3(4) . . ?
C50 N1 C54 118.9(3) . . ?
C50 N1 Ni1 126.0(3) . . ?
C54 N1 Ni1 115.1(2) . . ?
C59 N2 C55 119.3(3) . . ?
C59 N2 Ni1 125.3(3) . . ?
C55 N2 Ni1 115.1(2) . . ?
C61 N3 Ni1 162.5(4) . . ?
C45 C41 C42 108.6(4) . . ?
C45 C41 Co 70.1(2) . . ?
C42 C41 Co 69.9(2) . . ?
C41 C42 C43 107.7(5) . . ?
C41 C42 Co 70.6(3) . . ?
C43 C42 Co 70.1(2) . . ?
C44 C43 C42 108.6(5) . . ?
C44 C43 Co 70.8(2) . . ?
C42 C43 Co 69.9(3) . . ?
C43 C44 C45 107.5(4) . . ?
C43 C44 Co 70.1(2) . . ?
C45 C44 Co 69.4(3) . . ?
C41 C45 C44 107.6(5) . . ?
C41 C45 Co 70.6(3) . . ?
C44 C45 Co 70.1(2) . . ?
N1 C50 C51 122.5(4) . . ?
C50 C51 C52 119.3(4) . . ?
C51 C52 C53 118.8(4) . . ?
C52 C53 C54 119.2(4) . . ?
N1 C54 C53 121.1(3) . . ?
N1 C54 C55 115.1(3) . . ?
C53 C54 C55 123.7(3) . . ?
N2 C55 C56 121.0(3) . . ?
N2 C55 C54 115.2(3) . . ?
C56 C55 C54 123.8(3) . . ?
C57 C56 C55 119.0(4) . . ?
C58 C57 C56 119.3(4) . . ?
C59 C58 C57 118.5(4) . . ?
N2 C59 C58 122.9(4) . . ?
N3 C61 C62 178.7(6) . . ?
C72 C71 C76 114.8(4) . . ?
C72 C71 B1 121.9(4) . . ?
C76 C71 B1 122.7(4) . . ?
C71 C72 C73 122.5(5) . . ?
C74 C73 C72 121.8(5) . . ?
C73 C74 C75 117.1(5) . . ?
C76 C75 C74 121.4(5) . . ?
C75 C76 C71 122.4(5) . . ?
C78 C77 C82 114.6(4) . . ?
C78 C77 B1 122.0(4) . . ?
C82 C77 B1 123.2(4) . . ?
C79 C78 C77 123.2(4) . . ?
C78 C79 C80 120.7(4) . . ?
C81 C80 C79 118.3(4) . . ?
C80 C81 C82 119.8(4) . . ?
C77 C82 C81 123.2(4) . . ?
C84 C83 C88 115.1(4) . . ?
C84 C83 B1 122.5(4) . . ?
C88 C83 B1 122.1(4) . . ?
C85 C84 C83 122.8(4) . . ?
C86 C85 C84 120.6(4) . . ?
C87 C86 C85 118.3(4) . . ?
C86 C87 C88 120.3(4) . . ?
C87 C88 C83 122.9(4) . . ?
C94 C89 C90 114.3(4) . . ?
C94 C89 B1 123.8(4) . . ?
C90 C89 B1 121.3(3) . . ?
C91 C90 C89 123.7(4) . . ?
C92 C91 C90 118.8(5) . . ?
C93 C92 C91 119.9(4) . . ?
C92 C93 C94 120.4(5) . . ?
C93 C94 C89 122.9(5) . . ?
O10 C96 C95 107.4(13) . . ?
O10 C97 C98 107.1(10) . . ?
C71 B1 C77 112.1(3) . . ?
C71 B1 C89 103.7(3) . . ?
C77 B1 C89 111.4(3) . . ?
C71 B1 C83 113.4(3) . . ?
C77 B1 C83 104.0(3) . . ?
C89 B1 C83 112.6(3) . . ?
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 O31 2.043(3) . ?
Ni1 O21 2.044(3) . ?
Ni1 O11 2.050(3) . ?
Ni1 N1 2.065(3) . ?
Ni1 N2 2.066(3) . ?
Ni1 N3 2.131(3) . ?
Co C42 2.080(4) . ?
Co C45 2.082(4) . ?
Co C43 2.081(4) . ?
Co C41 2.089(4) . ?
Co C44 2.090(4) . ?
Co P2 2.1610(15) . ?
Co P3 2.1660(13) . ?
Co P1 2.1697(12) . ?
P1 O11 1.488(3) . ?
P1 O12 1.584(3) . ?
P1 O13 1.607(3) . ?
P2 O21 1.493(3) . ?
P2 O22 1.600(3) . ?
P2 O23 1.604(3) . ?
P3 O31 1.500(3) . ?
P3 O32 1.602(4) . ?
P3 O33 1.610(4) . ?
O10 C97 1.424(16) . ?
O10 C96 1.458(15) . ?
O12 C12 1.438(6) . ?
O13 C13 1.418(6) . ?
O22 C22 1.434(6) . ?
O23 C23 1.417(6) . ?
O32 C32 1.407(6) . ?
O33 C33 1.419(9) . ?
N1 C50 1.346(5) . ?
N1 C54 1.348(5) . ?
N2 C59 1.329(5) . ?
N2 C55 1.343(5) . ?
N3 C61 1.132(5) . ?
C41 C45 1.403(7) . ?
C41 C42 1.408(8) . ?
C42 C43 1.422(7) . ?
C43 C44 1.395(7) . ?
C44 C45 1.442(7) . ?
C50 C51 1.374(6) . ?
C51 C52 1.378(6) . ?
C52 C53 1.388(6) . ?
C53 C54 1.399(5) . ?
C54 C55 1.468(5) . ?
C55 C56 1.385(5) . ?
C56 C57 1.385(6) . ?
C57 C58 1.374(6) . ?
C58 C59 1.370(6) . ?
C61 C62 1.453(6) . ?
C71 C72 1.389(6) . ?
C71 C76 1.414(6) . ?
C71 B1 1.639(6) . ?
C72 C73 1.400(6) . ?
C73 C74 1.359(9) . ?
C74 C75 1.401(9) . ?
C75 C76 1.374(7) . ?
C77 C78 1.397(6) . ?
C77 C82 1.396(6) . ?
C77 B1 1.632(6) . ?
C78 C79 1.382(7) . ?
C79 C80 1.390(7) . ?
C80 C81 1.378(7) . ?
C81 C82 1.407(6) . ?
C83 C84 1.389(6) . ?
C83 C88 1.396(5) . ?
C83 B1 1.640(6) . ?
C84 C85 1.387(7) . ?
C85 C86 1.381(7) . ?
C86 C87 1.377(7) . ?
C87 C88 1.389(6) . ?
C89 C94 1.403(6) . ?
C89 C90 1.401(6) . ?
C89 B1 1.644(6) . ?
C90 C91 1.405(6) . ?
C91 C92 1.372(8) . ?
C92 C93 1.373(9) . ?
C93 C94 1.388(7) . ?
C95 C96 1.57(2) . ?
C97 C98 1.527(19) . ?
