#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:22:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179918 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021305.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_7021305
loop_
_publ_author_name
'Newton, Graham N.'
'Sato, Hiroki'
'Shiga, Takuya'
'Oshio, Hiroki'
_publ_section_title
;
 Stepwise replacement of nickel with cobalt ions in a [Ni6] cluster.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6701
_journal_page_last               6704
_journal_paper_doi               10.1039/c3dt50429h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C70 H76 Co Ni5 O26, 4(C H4 O)'
_chemical_formula_sum            'C74 H92 Co Ni5 O30'
_chemical_formula_weight         1813.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 94.700(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5016(7)
_cell_length_b                   27.218(2)
_cell_length_c                   16.0744(12)
_cell_measurement_reflns_used    6393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.109
_cell_measurement_theta_min      2.518
_cell_volume                     3707.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19910
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.8604
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1886
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0466
_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)+(0.0631P)²+3.6327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                5601
_reflns_number_total             6901
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt50429h.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3707.0(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7021305
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
Ni3 Ni 0.3377(2) 0.13188(10) 0.57213(13) 0.0137(6) Uani 0.50 1 d P A 1
Co1 Co 0.3322(4) 0.13275(14) 0.5707(2) 0.0577(13) Uani 0.50 1 d P A 2
Ni1 Ni 0.53623(5) 0.045603(15) 0.64380(3) 0.02818(14) Uani 1 1 d . A .
Ni2 Ni 0.38394(5) 0.039792(15) 0.46492(3) 0.02618(14) Uani 1 1 d . . .
O9 O 0.3152(3) 0.05819(8) 0.57878(14) 0.0268(5) Uani 1 1 d . . .
O10 O 0.6045(3) 0.03487(8) 0.52693(14) 0.0261(5) Uani 1 1 d . . .
O3 O 0.5531(3) 0.11893(8) 0.63559(14) 0.0307(5) Uani 1 1 d . . .
O7 O 0.5219(3) -0.02859(8) 0.64438(14) 0.0285(5) Uani 1 1 d . . .
O8 O 0.3970(3) 0.11213(8) 0.44837(14) 0.0289(5) Uani 1 1 d . . .
O4 O 0.7609(3) 0.04522(9) 0.69082(16) 0.0338(6) Uani 1 1 d . . .
O6 O 0.4470(3) 0.04856(8) 0.75584(15) 0.0331(6) Uani 1 1 d . . .
O2 O 0.3944(3) 0.20365(9) 0.58154(16) 0.0363(6) Uani 1 1 d . . .
O13 O 0.1596(3) 0.03024(9) 0.39998(15) 0.0320(6) Uani 1 1 d . . .
O11 O 0.2547(3) 0.13210(9) 0.69643(16) 0.0405(6) Uani 1 1 d . . .
O12 O 0.1140(3) 0.15188(10) 0.52205(16) 0.0402(6) Uani 1 1 d . . .
O5 O 0.5184(4) 0.09454(10) 0.90063(17) 0.0480(7) Uani 1 1 d . . .
H1 H 0.5220 0.0908 0.8489 0.072 Uiso 1 1 calc R . .
C10 C 0.7523(4) 0.12707(13) 0.7486(2) 0.0329(8) Uani 1 1 d . . .
O1 O 0.2443(3) 0.28279(10) 0.5596(2) 0.0487(7) Uani 1 1 d . . .
H5 H 0.2583 0.2523 0.5586 0.073 Uiso 1 1 calc R . .
C29 C 0.4507(4) 0.18734(13) 0.3859(2) 0.0353(8) Uani 1 1 d . . .
H31 H 0.4145 0.2033 0.4334 0.042 Uiso 1 1 calc R A .
C30 C 0.4499(4) 0.13537(13) 0.3837(2) 0.0290(8) Uani 1 1 d . A .
C7 C 0.5124(4) 0.22417(13) 0.6248(2) 0.0323(8) Uani 1 1 d . A .
C23 C 0.4332(5) -0.03857(13) 0.7761(2) 0.0361(9) Uani 1 1 d . . .
H9 H 0.4067 -0.0621 0.8164 0.043 Uiso 1 1 calc R A .
C22 C 0.4159(4) 0.00998(14) 0.7989(2) 0.0340(8) Uani 1 1 d . A .
C21 C 0.3620(5) 0.01985(14) 0.8834(2) 0.0351(9) Uani 1 1 d . . .
C6 C 0.5118(5) 0.27913(13) 0.6228(2) 0.0357(9) Uani 1 1 d . . .
C25 C 0.5059(4) 0.11198(13) 0.3118(2) 0.0314(8) Uani 1 1 d . . .
C8 C 0.6276(5) 0.19924(13) 0.6732(2) 0.0358(9) Uani 1 1 d . . .
H18 H 0.7067 0.2187 0.7025 0.043 Uiso 1 1 calc R A .
C24 C 0.4844(4) -0.05834(13) 0.7019(2) 0.0304(8) Uani 1 1 d . . .
C26 C 0.5564(5) 0.14339(14) 0.2486(2) 0.0405(9) Uani 1 1 d . A .
H28 H 0.5949 0.1287 0.2007 0.049 Uiso 1 1 calc R . .
C2 C 0.3794(5) 0.35647(14) 0.5913(3) 0.0451(10) Uani 1 1 d . . .
H5A H 0.2880 0.3738 0.5698 0.054 Uiso 1 1 calc R A .
C11 C 0.8083(5) 0.15721(14) 0.8167(2) 0.0363(9) Uani 1 1 d . A .
H21 H 0.7659 0.1893 0.8207 0.044 Uiso 1 1 calc R . .
C1 C 0.3786(5) 0.30502(14) 0.5908(2) 0.0361(9) Uani 1 1 d . A .
C15 C 0.8131(4) 0.07793(13) 0.7463(2) 0.0332(8) Uani 1 1 d . A .
C14 C 0.9352(5) 0.06453(14) 0.8067(2) 0.0368(9) Uani 1 1 d . . .
H24 H 0.9825 0.0331 0.8033 0.044 Uiso 1 1 calc R A .
C9 C 0.6404(4) 0.14820(13) 0.6835(2) 0.0310(8) Uani 1 1 d . A .
C20 C 0.2596(5) -0.01210(14) 0.9198(2) 0.0423(10) Uani 1 1 d . A .
H12 H 0.2175 -0.0393 0.8884 0.051 Uiso 1 1 calc R . .
C18 C 0.2796(5) 0.03337(16) 1.0456(3) 0.0474(11) Uani 1 1 d . A .
H14 H 0.2545 0.0373 1.1018 0.057 Uiso 1 1 calc R . .
C27 C 0.5529(5) 0.19346(14) 0.2528(3) 0.0448(10) Uani 1 1 d . . .
H29 H 0.5856 0.2129 0.2082 0.054 Uiso 1 1 calc R A .
C19 C 0.2175(5) -0.00542(15) 0.9998(3) 0.0454(10) Uani 1 1 d . . .
H13 H 0.1462 -0.0274 1.0230 0.055 Uiso 1 1 calc R A .
C12 C 0.9204(5) 0.14203(14) 0.8766(2) 0.0396(9) Uani 1 1 d . . .
H22 H 0.9526 0.1629 0.9223 0.048 Uiso 1 1 calc R A .
C28 C 0.5007(5) 0.21562(14) 0.3236(3) 0.0426(10) Uani 1 1 d . A .
H30 H 0.4999 0.2504 0.3283 0.051 Uiso 1 1 calc R . .
C17 C 0.3781(5) 0.06685(15) 1.0117(2) 0.0451(10) Uani 1 1 d . . .
H15 H 0.4181 0.0940 1.0439 0.054 Uiso 1 1 calc R A .
C5 C 0.6433(5) 0.30635(15) 0.6531(3) 0.0448(10) Uani 1 1 d . A .
H2 H 0.7361 0.2896 0.6744 0.054 Uiso 1 1 calc R . .
C13 C 0.9876(5) 0.09542(15) 0.8701(2) 0.0408(9) Uani 1 1 d . A .
H23 H 1.0699 0.0852 0.9099 0.049 Uiso 1 1 calc R . .
C16 C 0.4189(5) 0.06068(14) 0.9298(2) 0.0388(9) Uani 1 1 d . A .
C4 C 0.6419(6) 0.35722(15) 0.6529(3) 0.0507(11) Uani 1 1 d . . .
H3 H 0.7325 0.3751 0.6742 0.061 Uiso 1 1 calc R A .
C3 C 0.5080(5) 0.38180(15) 0.6217(3) 0.0493(11) Uani 1 1 d . A .
H4 H 0.5062 0.4167 0.6217 0.059 Uiso 1 1 calc R . .
C32 C 0.7262(4) 0.06556(12) 0.5002(2) 0.0314(8) Uani 1 1 d . A .
H35A H 0.7010 0.1000 0.5108 0.047 Uiso 1 1 calc R . .
H35B H 0.7347 0.0608 0.4403 0.047 Uiso 1 1 calc R . .
H35C H 0.8268 0.0570 0.5310 0.047 Uiso 1 1 calc R . .
C31 C 0.1729(5) 0.03677(14) 0.6048(2) 0.0373(9) Uani 1 1 d . A .
H36A H 0.1131 0.0617 0.6328 0.056 Uiso 1 1 calc R . .
H36B H 0.1997 0.0096 0.6435 0.056 Uiso 1 1 calc R . .
H36C H 0.1088 0.0243 0.5559 0.056 Uiso 1 1 calc R . .
C35 C 0.0832(5) 0.06903(14) 0.3524(3) 0.0464(10) Uani 1 1 d . A .
H37A H 0.0566 0.0956 0.3899 0.070 Uiso 1 1 calc R . .
H37B H -0.0135 0.0565 0.3223 0.070 Uiso 1 1 calc R . .
H37C H 0.1541 0.0816 0.3122 0.070 Uiso 1 1 calc R . .
C34 C -0.0116(5) 0.16801(16) 0.5696(3) 0.0499(11) Uani 1 1 d . A .
H34A H -0.0271 0.1441 0.6138 0.075 Uiso 1 1 calc R . .
H34B H -0.1090 0.1709 0.5329 0.075 Uiso 1 1 calc R . .
H34C H 0.0154 0.2000 0.5947 0.075 Uiso 1 1 calc R . .
C33 C 0.2491(6) 0.17283(15) 0.7516(3) 0.0538(12) Uani 1 1 d . A .
H33A H 0.3555 0.1798 0.7770 0.081 Uiso 1 1 calc R . .
H33B H 0.1795 0.1650 0.7955 0.081 Uiso 1 1 calc R . .
H33C H 0.2084 0.2017 0.7204 0.081 Uiso 1 1 calc R . .
O15 O 1.0643(4) 0.20908(15) 0.3898(2) 0.0789(12) Uani 1 1 d . . .
H14A H 1.0889 0.1869 0.4249 0.118 Uiso 1 1 calc R . .
O14 O 0.4649(5) 0.19950(17) 0.9238(2) 0.0870(12) Uani 1 1 d . . .
H15A H 0.5553 0.1937 0.9469 0.130 Uiso 1 1 calc R . .
C37 C 0.9288(8) 0.1943(2) 0.3386(4) 0.0842(19) Uani 1 1 d . . .
H39A H 0.8485 0.1820 0.3737 0.126 Uiso 1 1 calc R . .
H39B H 0.9577 0.1683 0.3006 0.126 Uiso 1 1 calc R . .
H39C H 0.8866 0.2225 0.3061 0.126 Uiso 1 1 calc R . .
C36 C 0.3548(8) 0.2008(2) 0.9849(4) 0.0868(18) Uani 1 1 d . . .
H38A H 0.4107 0.1986 1.0405 0.130 Uiso 1 1 calc R . .
H38B H 0.2818 0.1730 0.9764 0.130 Uiso 1 1 calc R . .
H38C H 0.2953 0.2316 0.9801 0.130 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'
O O 0.0106 0.0060 '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'
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
_geom_angle_site_symmetry_3
O2 Ni3 O9 169.27(14) . .
O2 Ni3 O3 86.03(12) . .
O9 Ni3 O3 83.54(12) . .
O2 Ni3 O12 88.91(14) . .
O9 Ni3 O12 101.16(13) . .
O3 Ni3 O12 171.67(17) . .
O2 Ni3 O8 103.76(14) . .
O9 Ni3 O8 80.31(12) . .
O3 Ni3 O8 98.56(13) . .
O12 Ni3 O8 89.06(12) . .
O2 Ni3 O11 91.27(14) . .
O9 Ni3 O11 85.11(13) . .
O3 Ni3 O11 83.52(12) . .
O12 Ni3 O11 89.99(13) . .
O8 Ni3 O11 164.92(16) . .
O2 Co1 O12 90.75(19) . .
O2 Co1 O9 166.4(2) . .
O12 Co1 O9 102.33(19) . .
O2 Co1 O3 84.86(17) . .
O12 Co1 O3 172.1(2) . .
O9 Co1 O3 81.69(16) . .
O2 Co1 O8 104.1(2) . .
O12 Co1 O8 90.53(17) . .
O9 Co1 O8 79.87(16) . .
O3 Co1 O8 96.94(18) . .
O2 Co1 O11 91.43(18) . .
O12 Co1 O11 91.35(18) . .
O9 Co1 O11 84.51(17) . .
O3 Co1 O11 82.18(16) . .
O8 Co1 O11 164.3(2) . .
O4 Ni1 O3 87.63(10) . .
O4 Ni1 O6 94.63(11) . .
O3 Ni1 O6 93.06(10) . .
O4 Ni1 O7 92.83(10) . .
O3 Ni1 O7 176.38(10) . .
O6 Ni1 O7 90.49(9) . .
O4 Ni1 O10 90.71(10) . .
O3 Ni1 O10 93.14(9) . .
O6 Ni1 O10 171.98(10) . .
O7 Ni1 O10 83.26(9) . .
O4 Ni1 O9 167.93(9) . .
O3 Ni1 O9 82.59(9) . .
O6 Ni1 O9 92.94(10) . .
O7 Ni1 O9 96.50(9) . .
O10 Ni1 O9 82.82(9) . .
O8 Ni2 O7 90.15(9) . 3_656
O8 Ni2 O9 84.25(9) . .
O7 Ni2 O9 171.59(9) 3_656 .
O8 Ni2 O10 172.55(9) . 3_656
O7 Ni2 O10 83.36(9) 3_656 3_656
O9 Ni2 O10 101.78(9) . 3_656
O8 Ni2 O10 94.05(9) . .
O7 Ni2 O10 90.06(9) 3_656 .
O9 Ni2 O10 84.10(9) . .
O10 Ni2 O10 82.33(9) 3_656 .
O8 Ni2 O13 96.52(9) . .
O7 Ni2 O13 87.57(10) 3_656 .
O9 Ni2 O13 99.27(9) . .
O10 Ni2 O13 86.90(9) 3_656 .
O10 Ni2 O13 169.17(9) . .
C31 O9 Ni3 120.3(2) . .
C31 O9 Ni2 118.3(2) . .
Ni3 O9 Ni2 99.32(12) . .
C31 O9 Co1 119.2(2) . .
Ni3 O9 Co1 1.46(14) . .
Ni2 O9 Co1 99.27(15) . .
C31 O9 Ni1 122.0(2) . .
Ni3 O9 Ni1 95.96(10) . .
Ni2 O9 Ni1 95.54(9) . .
Co1 O9 Ni1 97.41(14) . .
C32 O10 Ni1 117.7(2) . .
C32 O10 Ni2 124.9(2) . 3_656
Ni1 O10 Ni2 95.73(9) . 3_656
C32 O10 Ni2 118.2(2) . .
Ni1 O10 Ni2 96.94(10) . .
Ni2 O10 Ni2 97.67(9) 3_656 .
C9 O3 Ni1 127.7(2) . .
C9 O3 Ni3 129.3(2) . .
Ni1 O3 Ni3 97.92(12) . .
C9 O3 Co1 128.9(2) . .
Ni1 O3 Co1 98.31(15) . .
Ni3 O3 Co1 0.41(18) . .
C24 O7 Ni2 132.1(2) . 3_656
C24 O7 Ni1 130.5(2) . .
Ni2 O7 Ni1 96.82(10) 3_656 .
C30 O8 Ni2 127.0(2) . .
C30 O8 Co1 135.9(2) . .
Ni2 O8 Co1 96.55(14) . .
C30 O8 Ni3 136.3(2) . .
Ni2 O8 Ni3 95.93(11) . .
Co1 O8 Ni3 1.48(14) . .
C15 O4 Ni1 120.9(2) . .
C22 O6 Ni1 123.6(2) . .
C7 O2 Co1 130.4(3) . .
C7 O2 Ni3 128.8(2) . .
Co1 O2 Ni3 1.56(15) . .
C35 O13 Ni2 121.7(2) . .
C33 O11 Ni3 127.3(2) . .
C33 O11 Co1 126.9(3) . .
Ni3 O11 Co1 1.47(14) . .
C34 O12 Co1 125.0(3) . .
C34 O12 Ni3 124.9(3) . .
Co1 O12 Ni3 0.29(19) . .
C16 O5 H1 109.5 . .
C11 C10 C15 117.4(3) . .
C11 C10 C9 118.6(3) . .
C15 C10 C9 123.9(3) . .
C1 O1 H5 109.5 . .
C28 C29 C30 123.2(4) . .
C28 C29 H31 118.4 . .
C30 C29 H31 118.4 . .
O8 C30 C29 117.2(3) . .
O8 C30 C25 125.2(3) . .
C29 C30 C25 117.6(3) . .
O2 C7 C8 124.9(3) . .
O2 C7 C6 114.7(3) . .
C8 C7 C6 120.3(3) . .
C22 C23 C24 129.5(3) . .
C22 C23 H9 115.2 . .
C24 C23 H9 115.2 . .
O6 C22 C23 127.0(3) . .
O6 C22 C21 115.5(3) . .
C23 C22 C21 117.4(3) . .
C20 C21 C16 118.1(4) . .
C20 C21 C22 121.3(4) . .
C16 C21 C22 120.6(3) . .
C5 C6 C1 117.6(4) . .
C5 C6 C7 121.5(4) . .
C1 C6 C7 120.9(3) . .
C26 C25 C30 116.6(3) . .
C26 C25 C24 117.7(3) . 3_656
C30 C25 C24 125.7(3) . 3_656
C7 C8 C9 126.8(4) . .
C7 C8 H18 116.6 . .
C9 C8 H18 116.6 . .
O7 C24 C23 118.6(3) . .
O7 C24 C25 119.6(3) . 3_656
C23 C24 C25 121.8(3) . 3_656
C27 C26 C25 123.8(4) . .
C27 C26 H28 118.1 . .
C25 C26 H28 118.1 . .
C3 C2 C1 121.1(4) . .
C3 C2 H5A 119.5 . .
C1 C2 H5A 119.5 . .
C12 C11 C10 122.8(4) . .
C12 C11 H21 118.6 . .
C10 C11 H21 118.6 . .
O1 C1 C6 123.1(3) . .
O1 C1 C2 116.9(4) . .
C6 C1 C2 120.0(4) . .
O4 C15 C14 118.8(3) . .
O4 C15 C10 123.3(3) . .
C14 C15 C10 118.0(3) . .
C13 C14 C15 122.1(4) . .
C13 C14 H24 119.0 . .
C15 C14 H24 119.0 . .
O3 C9 C8 120.2(3) . .
O3 C9 C10 119.1(3) . .
C8 C9 C10 120.7(3) . .
C19 C20 C21 122.0(4) . .
C19 C20 H12 119.0 . .
C21 C20 H12 119.0 . .
C19 C18 C17 121.1(4) . .
C19 C18 H14 119.4 . .
C17 C18 H14 119.4 . .
C26 C27 C28 118.9(4) . .
C26 C27 H29 120.6 . .
C28 C27 H29 120.6 . .
C18 C19 C20 119.1(4) . .
C18 C19 H13 120.4 . .
C20 C19 H13 120.4 . .
C11 C12 C13 119.3(4) . .
C11 C12 H22 120.4 . .
C13 C12 H22 120.4 . .
C29 C28 C27 119.8(4) . .
C29 C28 H30 120.1 . .
C27 C28 H30 120.1 . .
C18 C17 C16 119.9(4) . .
C18 C17 H15 120.1 . .
C16 C17 H15 120.1 . .
C4 C5 C6 121.5(4) . .
C4 C5 H2 119.2 . .
C6 C5 H2 119.2 . .
C14 C13 C12 120.2(4) . .
C14 C13 H23 119.9 . .
C12 C13 H23 119.9 . .
O5 C16 C17 116.9(3) . .
O5 C16 C21 123.4(3) . .
C17 C16 C21 119.6(4) . .
C3 C4 C5 119.5(4) . .
C3 C4 H3 120.2 . .
C5 C4 H3 120.2 . .
C2 C3 C4 120.3(4) . .
C2 C3 H4 119.9 . .
C4 C3 H4 119.9 . .
O10 C32 H35A 109.5 . .
O10 C32 H35B 109.5 . .
H35A C32 H35B 109.5 . .
O10 C32 H35C 109.5 . .
H35A C32 H35C 109.5 . .
H35B C32 H35C 109.5 . .
O9 C31 H36A 109.5 . .
O9 C31 H36B 109.5 . .
H36A C31 H36B 109.5 . .
O9 C31 H36C 109.5 . .
H36A C31 H36C 109.5 . .
H36B C31 H36C 109.5 . .
O13 C35 H37A 109.5 . .
O13 C35 H37B 109.5 . .
H37A C35 H37B 109.5 . .
O13 C35 H37C 109.5 . .
H37A C35 H37C 109.5 . .
H37B C35 H37C 109.5 . .
O12 C34 H34A 109.5 . .
O12 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
O12 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O11 C33 H33A 109.5 . .
O11 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O11 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C37 O15 H14A 109.5 . .
C36 O14 H15A 109.5 . .
O15 C37 H39A 109.5 . .
O15 C37 H39B 109.5 . .
H39A C37 H39B 109.5 . .
O15 C37 H39C 109.5 . .
H39A C37 H39C 109.5 . .
H39B C37 H39C 109.5 . .
O14 C36 H38A 109.5 . .
O14 C36 H38B 109.5 . .
H38A C36 H38B 109.5 . .
O14 C36 H38C 109.5 . .
H38A C36 H38C 109.5 . .
H38B C36 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni3 O2 2.015(4) .
Ni3 O9 2.018(3) .
Ni3 O3 2.053(3) .
Ni3 O12 2.076(3) .
Ni3 O8 2.160(3) .
Ni3 O11 2.173(3) .
Co1 O2 2.005(5) .
Co1 O12 2.021(4) .
Co1 O9 2.039(4) .
Co1 O3 2.106(4) .
Co1 O8 2.159(5) .
Co1 O11 2.176(5) .
Ni1 O4 1.996(2) .
Ni1 O3 2.006(2) .
Ni1 O6 2.012(2) .
Ni1 O7 2.023(2) .
Ni1 O10 2.032(2) .
Ni1 O9 2.102(2) .
Ni2 O8 1.991(2) .
Ni2 O7 2.013(2) 3_656
Ni2 O9 2.029(2) .
Ni2 O10 2.038(2) 3_656
Ni2 O10 2.054(2) .
Ni2 O13 2.114(2) .
O9 C31 1.436(4) .
O10 C32 1.424(4) .
O10 Ni2 2.038(2) 3_656
O3 C9 1.298(4) .
O7 C24 1.289(4) .
O7 Ni2 2.013(2) 3_656
O8 C30 1.327(4) .
O4 C15 1.311(4) .
O6 C22 1.297(4) .
O2 C7 1.298(4) .
O13 C35 1.428(4) .
O11 C33 1.423(5) .
O12 C34 1.433(5) .
O5 C16 1.360(5) .
O5 H1 0.8400 .
C10 C11 1.419(5) .
C10 C15 1.435(5) .
C10 C9 1.472(5) .
O1 C1 1.352(5) .
O1 H5 0.8400 .
C29 C28 1.359(5) .
C29 C30 1.415(5) .
C29 H31 0.9500 .
C30 C25 1.435(5) .
C7 C8 1.379(5) .
C7 C6 1.496(5) .
C23 C22 1.382(5) .
C23 C24 1.410(5) .
C23 H9 0.9500 .
C22 C21 1.492(5) .
C21 C20 1.394(5) .
C21 C16 1.402(5) .
C6 C5 1.395(5) .
C6 C1 1.396(5) .
C25 C26 1.420(5) .
C25 C24 1.480(5) 3_656
C8 C9 1.402(5) .
C8 H18 0.9500 .
C24 C25 1.480(5) 3_656
C26 C27 1.365(5) .
C26 H28 0.9500 .
C2 C3 1.350(6) .
C2 C1 1.400(5) .
C2 H5A 0.9500 .
C11 C12 1.362(5) .
C11 H21 0.9500 .
C15 C14 1.411(5) .
C14 C13 1.367(5) .
C14 H24 0.9500 .
C20 C19 1.375(5) .
C20 H12 0.9500 .
C18 C19 1.368(6) .
C18 C17 1.380(6) .
C18 H14 0.9500 .
C27 C28 1.392(6) .
C27 H29 0.9500 .
C19 H13 0.9500 .
C12 C13 1.399(6) .
C12 H22 0.9500 .
C28 H30 0.9500 .
C17 C16 1.400(5) .
C17 H15 0.9500 .
C5 C4 1.385(6) .
C5 H2 0.9500 .
C13 H23 0.9500 .
C4 C3 1.379(6) .
C4 H3 0.9500 .
C3 H4 0.9500 .
C32 H35A 0.9800 .
C32 H35B 0.9800 .
C32 H35C 0.9800 .
C31 H36A 0.9800 .
C31 H36B 0.9800 .
C31 H36C 0.9800 .
C35 H37A 0.9800 .
C35 H37B 0.9800 .
C35 H37C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
O15 C37 1.417(7) .
O15 H14A 0.8400 .
O14 C36 1.411(7) .
O14 H15A 0.8400 .
C37 H39A 0.9800 .
C37 H39B 0.9800 .
C37 H39C 0.9800 .
C36 H38A 0.9800 .
C36 H38B 0.9800 .
C36 H38C 0.9800 .
