#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001866.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_7001866
loop_
_publ_author_name
'Tandon, Santokh S.'
'Bunge, Scott D.'
'Rakosi, Robert'
'Xu, Zhiqiang'
'Thompson, Laurence K.'
_publ_section_title
;
 Self-assembly of mixed-valence Co(ii/iii) and Ni(ii) clusters:
 azide-bridged 1D single chain coordination polymers comprised of
 tetranuclear units, tetranuclear Co(ii/iii) complexes,
 ferromagnetically coupled azide-bridged tetranuclear, and hexanuclear
 Ni(ii) complexes: synthesis, structural, and magnetic properties
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6536
_journal_page_last               6551
_journal_paper_doi               10.1039/b903617b
_journal_year                    2009
_chemical_formula_sum            'C25 H31 Cl N12 Ni3 O12'
_chemical_formula_weight         903.20
_chemical_name_common            (Ni6(H2L)2(HL-1)2(H2O)2(N3)6)(ClO4)(6)
_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                 111.084(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.471(6)
_cell_length_b                   15.791(5)
_cell_length_c                   14.370(5)
_cell_measurement_reflns_used    2190
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.58
_cell_volume                     3487(2)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_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  0.1653
_diffrn_reflns_av_sigmaI/netI    0.1522
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27127
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.638
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.0814
_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)+(0.1485P)²+2.0359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2927
_reflns_number_gt                2503
_reflns_number_total             6168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903617b.txt
_cod_data_source_block           three
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001866
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
Ni1 Ni 0.45367(10) 0.41153(9) 0.44930(11) 0.0445(5) Uani 1 1 d . . .
Ni2 Ni 0.24663(11) 0.40711(11) 0.35094(12) 0.0599(6) Uani 1 1 d . . .
Ni3 Ni 0.34187(10) 0.57420(10) 0.43449(12) 0.0484(5) Uani 1 1 d . . .
N1 N 0.4415(6) 0.5091(6) 0.5452(7) 0.045(2) Uani 1 1 d . . .
N2 N 0.4288(7) 0.4830(7) 0.6213(10) 0.058(3) Uani 1 1 d . . .
N3 N 0.4178(9) 0.4556(8) 0.6878(11) 0.084(4) Uani 1 1 d . . .
N4 N 0.5515(6) 0.3581(7) 0.5667(7) 0.051(3) Uani 1 1 d . . .
N5 N 0.5563(6) 0.2889(7) 0.6030(8) 0.047(3) Uani 1 1 d . . .
N6 N 0.5655(8) 0.2256(8) 0.6416(9) 0.070(3) Uani 1 1 d . . .
N7 N 0.3483(7) 0.3495(7) 0.4602(8) 0.058(3) Uani 1 1 d . . .
N8 N 0.3384(7) 0.3069(7) 0.5231(9) 0.065(3) Uani 1 1 d . . .
N9 N 0.3259(9) 0.2674(10) 0.5814(11) 0.101(5) Uani 1 1 d . . .
N10 N 0.2658(7) 0.6389(7) 0.3147(9) 0.057(3) Uani 1 1 d . . .
N11 N 0.4609(6) 0.3350(6) 0.3413(8) 0.048(3) Uani 1 1 d . . .
N12 N 0.1511(8) 0.3486(9) 0.3790(10) 0.084(4) Uani 1 1 d . . .
O1 O 0.3574(5) 0.4785(5) 0.3419(6) 0.047(2) Uani 1 1 d . . .
O2 O 0.2449(5) 0.4990(5) 0.4437(7) 0.058(2) Uani 1 1 d . . .
O3 O 0.3238(6) 0.6503(6) 0.5351(7) 0.063(3) Uani 1 1 d . . .
O4 O 0.0840(8) 0.6120(8) 0.2420(9) 0.104(4) Uani 1 1 d . . .
H4 H 0.0690 0.6392 0.1882 0.156 Uiso 1 1 calc R . .
O5 O 0.1628(6) 0.4676(7) 0.2298(7) 0.079(3) Uani 1 1 d . . .
H5 H 0.1254 0.4935 0.2460 0.118 Uiso 1 1 calc R . .
O6 O 0.2369(7) 0.3040(6) 0.2570(7) 0.077(3) Uani 1 1 d . . .
O7 O 0.3562(6) 0.1814(6) 0.3007(7) 0.070(3) Uani 1 1 d . . .
H7 H 0.3590 0.2072 0.2508 0.104 Uiso 1 1 calc R . .
C25 C 0.161(2) 0.395(2) 0.016(3) 0.31(3) Uani 1 1 d . . .
H25A H 0.2107 0.4220 0.0061 0.466 Uiso 1 1 calc R . .
H25B H 0.1150 0.3847 -0.0490 0.466 Uiso 1 1 calc R . .
H25C H 0.1789 0.3414 0.0513 0.466 Uiso 1 1 calc R . .
O9 O 0.9966(8) 0.2484(11) 0.0660(10) 0.149(6) Uani 1 1 d . . .
O10 O 0.9373(12) 0.2507(14) -0.0976(13) 0.190(8) Uani 1 1 d . . .
O11 O 0.8495(7) 0.2692(10) -0.0168(11) 0.150(6) Uani 1 1 d . . .
O12 O 0.9414(13) 0.3684(11) -0.008(2) 0.303(18) Uani 1 1 d . . .
Cl1 Cl 0.9345(3) 0.2866(4) -0.0102(4) 0.0979(15) Uani 1 1 d . . .
C1 C 0.3607(8) 0.4961(8) 0.2520(10) 0.048(3) Uani 1 1 d . . .
C2 C 0.3219(7) 0.5691(7) 0.2003(9) 0.047(3) Uani 1 1 d . . .
C3 C 0.3251(8) 0.5816(9) 0.1052(9) 0.055(3) Uani 1 1 d . . .
H3 H 0.3004 0.6319 0.0703 0.066 Uiso 1 1 calc R . .
C4 C 0.3615(9) 0.5260(9) 0.0607(10) 0.060(4) Uani 1 1 d . . .
C5 C 0.3987(8) 0.4566(9) 0.1128(9) 0.057(3) Uani 1 1 d . . .
H5A H 0.4261 0.4171 0.0838 0.068 Uiso 1 1 calc R . .
C6 C 0.3982(8) 0.4407(8) 0.2069(9) 0.050(3) Uani 1 1 d . . .
C7 C 0.2722(8) 0.6303(8) 0.2298(10) 0.055(3) Uani 1 1 d . . .
H7A H 0.2399 0.6693 0.1798 0.066 Uiso 1 1 calc R . .
C8 C 0.3593(10) 0.5432(9) -0.0433(10) 0.077(5) Uani 1 1 d . . .
H8A H 0.3188 0.5897 -0.0727 0.116 Uiso 1 1 calc R . .
H8B H 0.3399 0.4922 -0.0842 0.116 Uiso 1 1 calc R . .
H8C H 0.4177 0.5588 -0.0406 0.116 Uiso 1 1 calc R . .
C9 C 0.4399(8) 0.3591(8) 0.2520(10) 0.051(3) Uani 1 1 d . . .
H9 H 0.4521 0.3206 0.2080 0.061 Uiso 1 1 calc R . .
C10 C 0.2064(8) 0.5016(9) 0.5107(11) 0.056(3) Uani 1 1 d . . .
C11 C 0.1447(9) 0.4390(10) 0.5124(11) 0.070(4) Uani 1 1 d . . .
C12 C 0.1051(10) 0.4429(11) 0.5809(14) 0.080(5) Uani 1 1 d . . .
H12 H 0.0636 0.4006 0.5793 0.096 Uiso 1 1 calc R . .
C13 C 0.1225(12) 0.5048(13) 0.6518(17) 0.096(6) Uani 1 1 d . . .
C14 C 0.1821(11) 0.5644(10) 0.6514(12) 0.082(5) Uani 1 1 d . . .
H14 H 0.1957 0.6081 0.7002 0.099 Uiso 1 1 calc R . .
C15 C 0.2240(9) 0.5642(9) 0.5824(11) 0.063(4) Uani 1 1 d . . .
C16 C 0.2830(9) 0.6336(10) 0.5918(13) 0.077(5) Uani 1 1 d . . .
H16 H 0.2921 0.6708 0.6466 0.092 Uiso 1 1 calc R . .
C17 C 0.0757(13) 0.5060(14) 0.7237(17) 0.141(8) Uani 1 1 d . . .
H17A H 0.0144 0.5200 0.6882 0.211 Uiso 1 1 calc R . .
H17B H 0.1022 0.5486 0.7754 0.211 Uiso 1 1 calc R . .
H17C H 0.0801 0.4501 0.7548 0.211 Uiso 1 1 calc R . .
C18 C 0.1197(10) 0.3686(11) 0.4436(12) 0.080(5) Uani 1 1 d . . .
H18 H 0.0743 0.3335 0.4478 0.096 Uiso 1 1 calc R . .
C19 C 0.1192(19) 0.2763(17) 0.3129(18) 0.175(14) Uani 1 1 d . . .
H19 H 0.0650 0.2500 0.3041 0.209 Uiso 1 1 calc R . .
C20 C 0.1687(11) 0.2504(15) 0.268(2) 0.161(13) Uani 1 1 d . . .
H20 H 0.1607 0.1949 0.2400 0.194 Uiso 1 1 calc R . .
C21 C 0.4974(8) 0.2484(7) 0.3592(9) 0.048(3) Uani 1 1 d . . .
H21A H 0.5529 0.2490 0.4171 0.058 Uiso 1 1 calc R . .
H21B H 0.5100 0.2292 0.3002 0.058 Uiso 1 1 calc R . .
C22 C 0.4358(9) 0.1875(8) 0.3790(10) 0.060(4) Uani 1 1 d . . .
H22A H 0.4631 0.1308 0.3922 0.072 Uiso 1 1 calc R . .
H22B H 0.4255 0.2058 0.4398 0.072 Uiso 1 1 calc R . .
C23 C 0.2062(8) 0.7056(8) 0.3243(11) 0.065(4) Uani 1 1 d . . .
H23A H 0.1941 0.7464 0.2687 0.078 Uiso 1 1 calc R . .
H23B H 0.2342 0.7368 0.3876 0.078 Uiso 1 1 calc R . .
C24 C 0.1226(11) 0.6679(12) 0.3230(13) 0.102(6) Uani 1 1 d . . .
H24A H 0.1335 0.6368 0.3862 0.122 Uiso 1 1 calc R . .
H24B H 0.0811 0.7142 0.3198 0.122 Uiso 1 1 calc R . .
O8 O 0.128(3) 0.451(2) 0.074(3) 0.39(2) Uani 1 1 d . . .
H8 H 0.1016 0.4917 0.0387 0.578 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'
Cl Cl 0.1484 0.1585 '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
N11 Ni1 N7 93.4(4) . . ?
N11 Ni1 N4 98.1(4) . . ?
N7 Ni1 N4 100.2(4) . . ?
N11 Ni1 O1 88.5(4) . . ?
N7 Ni1 O1 81.8(4) . . ?
N4 Ni1 O1 172.9(4) . . ?
N11 Ni1 N1 96.4(4) . 3_666 ?
N7 Ni1 N1 170.1(4) . 3_666 ?
N4 Ni1 N1 79.8(4) . 3_666 ?
O1 Ni1 N1 97.0(3) . 3_666 ?
N11 Ni1 N1 170.2(4) . . ?
N7 Ni1 N1 91.0(4) . . ?
N4 Ni1 N1 89.7(4) . . ?
O1 Ni1 N1 83.5(3) . . ?
N1 Ni1 N1 79.2(4) 3_666 . ?
O2 Ni2 N12 90.0(5) . . ?
O2 Ni2 O5 93.6(4) . . ?
N12 Ni2 O5 92.8(5) . . ?
O2 Ni2 N7 90.8(4) . . ?
N12 Ni2 N7 97.2(5) . . ?
O5 Ni2 N7 169.0(4) . . ?
O2 Ni2 O6 173.5(4) . . ?
N12 Ni2 O6 83.5(5) . . ?
O5 Ni2 O6 86.7(4) . . ?
N7 Ni2 O6 90.1(4) . . ?
O2 Ni2 O1 82.9(3) . . ?
N12 Ni2 O1 171.8(5) . . ?
O5 Ni2 O1 91.8(4) . . ?
N7 Ni2 O1 78.8(4) . . ?
O6 Ni2 O1 103.6(4) . . ?
O3 Ni3 N10 96.1(4) . . ?
O3 Ni3 O2 88.8(4) . . ?
N10 Ni3 O2 95.2(4) . . ?
O3 Ni3 N4 92.5(4) . 3_666 ?
N10 Ni3 N4 90.0(4) . 3_666 ?
O2 Ni3 N4 174.5(4) . 3_666 ?
O3 Ni3 O1 170.9(4) . . ?
N10 Ni3 O1 90.2(4) . . ?
O2 Ni3 O1 84.1(3) . . ?
N4 Ni3 O1 94.0(4) 3_666 . ?
O3 Ni3 N1 91.5(4) . . ?
N10 Ni3 N1 167.6(4) . . ?
O2 Ni3 N1 94.7(3) . . ?
N4 Ni3 N1 79.9(4) 3_666 . ?
O1 Ni3 N1 83.5(3) . . ?
N2 N1 Ni3 119.5(8) . . ?
N2 N1 Ni1 123.5(8) . 3_666 ?
Ni3 N1 Ni1 98.2(4) . 3_666 ?
N2 N1 Ni1 114.3(7) . . ?
Ni3 N1 Ni1 95.4(4) . . ?
Ni1 N1 Ni1 100.8(4) 3_666 . ?
N3 N2 N1 176.5(14) . . ?
N5 N4 Ni1 129.9(8) . . ?
N5 N4 Ni3 123.5(8) . 3_666 ?
Ni1 N4 Ni3 101.5(5) . 3_666 ?
N6 N5 N4 175.7(13) . . ?
N8 N7 Ni1 133.1(9) . . ?
N8 N7 Ni2 122.5(10) . . ?
Ni1 N7 Ni2 102.1(5) . . ?
N9 N8 N7 177.5(15) . . ?
C7 N10 C23 117.0(12) . . ?
C7 N10 Ni3 121.9(9) . . ?
C23 N10 Ni3 120.8(9) . . ?
C9 N11 C21 113.7(11) . . ?
C9 N11 Ni1 122.3(9) . . ?
C21 N11 Ni1 123.8(8) . . ?
C18 N12 C19 122.1(16) . . ?
C18 N12 Ni2 126.9(12) . . ?
C19 N12 Ni2 111.0(13) . . ?
C1 O1 Ni1 122.7(7) . . ?
C1 O1 Ni3 121.3(7) . . ?
Ni1 O1 Ni3 97.5(3) . . ?
C1 O1 Ni2 119.2(7) . . ?
Ni1 O1 Ni2 97.1(3) . . ?
Ni3 O1 Ni2 92.2(3) . . ?
C10 O2 Ni2 129.6(8) . . ?
C10 O2 Ni3 128.3(8) . . ?
Ni2 O2 Ni3 100.5(4) . . ?
C16 O3 Ni3 127.0(10) . . ?
C24 O4 H4 109.5 . . ?
Ni2 O5 H5 109.5 . . ?
C20 O6 Ni2 105.6(12) . . ?
C22 O7 H7 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O12 Cl1 O9 113.0(13) . . ?
O12 Cl1 O10 113.5(17) . . ?
O9 Cl1 O10 106.8(10) . . ?
O12 Cl1 O11 105.9(13) . . ?
O9 Cl1 O11 114.7(10) . . ?
O10 Cl1 O11 102.5(12) . . ?
O1 C1 C6 120.5(11) . . ?
O1 C1 C2 121.0(11) . . ?
C6 C1 C2 118.4(12) . . ?
C1 C2 C3 117.7(12) . . ?
C1 C2 C7 127.1(12) . . ?
C3 C2 C7 115.0(11) . . ?
C4 C3 C2 123.4(13) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 117.3(13) . . ?
C5 C4 C8 122.9(14) . . ?
C3 C4 C8 119.8(13) . . ?
C4 C5 C6 122.2(14) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C1 C6 C5 120.9(12) . . ?
C1 C6 C9 124.3(12) . . ?
C5 C6 C9 114.7(13) . . ?
N10 C7 C2 127.9(12) . . ?
N10 C7 H7A 116.1 . . ?
C2 C7 H7A 116.1 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N11 C9 C6 128.1(12) . . ?
N11 C9 H9 116.0 . . ?
C6 C9 H9 116.0 . . ?
O2 C10 C15 122.4(13) . . ?
O2 C10 C11 121.3(13) . . ?
C15 C10 C11 116.3(14) . . ?
C12 C11 C10 120.7(15) . . ?
C12 C11 C18 115.9(16) . . ?
C10 C11 C18 123.4(15) . . ?
C11 C12 C13 123.0(17) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 116.8(18) . . ?
C12 C13 C17 120(2) . . ?
C14 C13 C17 123(2) . . ?
C13 C14 C15 122.8(17) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C10 C15 C14 120.5(15) . . ?
C10 C15 C16 124.6(14) . . ?
C14 C15 C16 114.9(15) . . ?
O3 C16 C15 126.8(16) . . ?
O3 C16 H16 116.6 . . ?
C15 C16 H16 116.6 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N12 C18 C11 127.5(16) . . ?
N12 C18 H18 116.3 . . ?
C11 C18 H18 116.3 . . ?
C20 C19 N12 116(2) . . ?
C20 C19 H19 122.1 . . ?
N12 C19 H19 122.1 . . ?
C19 C20 O6 122(2) . . ?
C19 C20 H20 119.2 . . ?
O6 C20 H20 119.2 . . ?
N11 C21 C22 111.5(10) . . ?
N11 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N11 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
O7 C22 C21 113.3(10) . . ?
O7 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
O7 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N10 C23 C24 110.8(12) . . ?
N10 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
N10 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
O4 C24 C23 113.5(15) . . ?
O4 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
O4 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 O8 H8 109.5 . . ?
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 N11 2.005(10) . ?
Ni1 N7 2.048(11) . ?
Ni1 N4 2.049(10) . ?
Ni1 O1 2.063(8) . ?
Ni1 N1 2.113(9) 3_666 ?
Ni1 N1 2.124(10) . ?
Ni2 O2 1.977(9) . ?
Ni2 N12 1.987(13) . ?
Ni2 O5 2.029(9) . ?
Ni2 N7 2.051(10) . ?
Ni2 O6 2.084(9) . ?
Ni2 O1 2.188(8) . ?
Ni3 O3 1.983(10) . ?
Ni3 N10 2.007(11) . ?
Ni3 O2 2.032(9) . ?
Ni3 N4 2.062(10) 3_666 ?
Ni3 O1 2.089(8) . ?
Ni3 N1 2.098(9) . ?
N1 N2 1.255(15) . ?
N1 Ni1 2.113(9) 3_666 ?
N2 N3 1.122(15) . ?
N4 N5 1.200(13) . ?
N4 Ni3 2.062(10) 3_666 ?
N5 N6 1.128(13) . ?
N7 N8 1.184(14) . ?
N8 N9 1.120(15) . ?
N10 C7 1.269(15) . ?
N10 C23 1.481(16) . ?
N11 C9 1.261(14) . ?
N11 C21 1.479(14) . ?
N12 C18 1.254(19) . ?
N12 C19 1.46(2) . ?
O1 C1 1.341(14) . ?
O2 C10 1.330(15) . ?
O3 C16 1.256(17) . ?
O4 C24 1.417(18) . ?
O4 H4 0.8400 . ?
O5 H5 0.8400 . ?
O6 C20 1.46(2) . ?
O7 C22 1.390(14) . ?
O7 H7 0.8400 . ?
C25 O8 1.45(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O9 Cl1 1.343(12) . ?
O10 Cl1 1.394(18) . ?
O11 Cl1 1.396(12) . ?
O12 Cl1 1.295(17) . ?
C1 C6 1.362(17) . ?
C1 C2 1.395(16) . ?
C2 C3 1.401(17) . ?
C2 C7 1.425(18) . ?
C3 C4 1.347(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.344(17) . ?
C4 C8 1.506(17) . ?
C5 C6 1.378(17) . ?
C5 H5A 0.9500 . ?
C6 C9 1.494(17) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C10 C15 1.381(18) . ?
C10 C11 1.425(18) . ?
C11 C12 1.36(2) . ?
C11 C18 1.45(2) . ?
C12 C13 1.37(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.36(2) . ?
C13 C17 1.50(2) . ?
C14 C15 1.40(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.44(2) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C19 C20 1.28(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.497(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.49(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O8 H8 0.8400 . ?
