#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/35/7053551.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_7053551
loop_
_publ_author_name
'Leong, Wei Lee'
'Vittal, Jagadese J.'
_publ_section_title
;
 Alkali metal ion directed self-assembled Ni(ii) molecular clusters
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2145
_journal_paper_doi               10.1039/c0nj00157k
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C67.2 H108.2 K2 N4 Ni4 O42'
_chemical_formula_weight         1957.22
_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                 105.823(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.5549(16)
_cell_length_b                   12.9601(9)
_cell_length_c                   15.0085(10)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.45
_cell_volume                     4221.0(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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29384
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.9002
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2051
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9687
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0487
_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)+(0.0621P)²+2.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                7895
_reflns_number_total             9687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00157k.txt
_cod_data_source_block           compound_7
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C67.20 H108.20 K2 N4 Ni4 O42'
_cod_database_code               7053551
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 0.247999(15) 0.13031(3) 0.29165(2) 0.02122(10) Uani 1 1 d . . .
Ni2 Ni 0.246823(16) -0.01294(3) 0.45230(2) 0.02175(10) Uani 1 1 d . . .
K1 K 0.31492(4) 0.04005(6) 0.09168(5) 0.0467(2) Uani 1 1 d . . .
O1 O 0.18563(9) 0.07251(15) 0.35618(12) 0.0259(4) Uani 1 1 d . . .
O2 O 0.23787(9) 0.27577(15) 0.33888(12) 0.0281(4) Uani 1 1 d . . .
O3 O 0.19430(12) 0.42821(16) 0.29540(14) 0.0416(6) Uani 1 1 d . . .
O4 O 0.01289(9) 0.24993(17) 0.17494(13) 0.0315(5) Uani 1 1 d . . .
O5 O -0.06747(11) 0.3250(2) 0.08266(15) 0.0514(7) Uani 1 1 d . . .
O6 O 0.30820(8) 0.07333(14) 0.40647(12) 0.0245(4) Uani 1 1 d . . .
O7 O 0.26153(9) 0.08411(14) 0.56603(13) 0.0270(4) Uani 1 1 d . . .
O8 O 0.31984(11) 0.10576(17) 0.71117(15) 0.0417(6) Uani 1 1 d . . .
O9 O 0.48872(9) -0.03122(15) 0.62764(13) 0.0290(4) Uani 1 1 d . . .
O10 O 0.57078(10) -0.09181(19) 0.72828(16) 0.0426(6) Uani 1 1 d . . .
O11 O 0.25037(10) -0.01108(15) 0.22916(13) 0.0285(4) Uani 1 1 d . . .
O12 O 0.24199(10) -0.11668(15) 0.34413(13) 0.0297(4) Uani 1 1 d . . .
O13 O 0.18452(10) -0.10005(17) 0.49662(14) 0.0325(5) Uani 1 1 d D . .
H132 H 0.1508(11) -0.117(3) 0.458(2) 0.039 Uiso 1 1 d D . .
H131 H 0.1764(16) -0.088(3) 0.5475(16) 0.039 Uiso 1 1 d D . .
N1 N 0.17783(10) 0.18124(17) 0.17949(15) 0.0233(5) Uani 1 1 d . . .
H1N H 0.1871(14) 0.165(2) 0.128(2) 0.028 Uiso 1 1 d . . .
N2 N 0.31668(10) -0.09416(18) 0.54293(15) 0.0233(5) Uani 1 1 d . . .
H2N H 0.3071(14) -0.158(3) 0.540(2) 0.028 Uiso 1 1 d . . .
C1 C 0.13492(12) 0.1254(2) 0.35243(18) 0.0231(5) Uani 1 1 d . . .
C2 C 0.11608(13) 0.1489(2) 0.43227(18) 0.0279(6) Uani 1 1 d . . .
H2 H 0.1383 0.1224 0.4900 0.033 Uiso 1 1 calc R . .
C3 C 0.06544(14) 0.2105(2) 0.42628(19) 0.0301(6) Uani 1 1 d . . .
H3 H 0.0543 0.2271 0.4805 0.036 Uiso 1 1 calc R . .
C4 C 0.03005(13) 0.2492(2) 0.34093(19) 0.0270(6) Uani 1 1 d . . .
C5 C 0.04761(12) 0.2196(2) 0.26247(18) 0.0247(6) Uani 1 1 d . . .
C6 C 0.09890(12) 0.1600(2) 0.26495(17) 0.0236(5) Uani 1 1 d . . .
C7 C 0.11873(13) 0.1308(2) 0.18013(17) 0.0259(6) Uani 1 1 d . . .
H7A H 0.1235 0.0557 0.1785 0.031 Uiso 1 1 calc R . .
H7B H 0.0867 0.1512 0.1245 0.031 Uiso 1 1 calc R . .
C8 C 0.17500(13) 0.2949(2) 0.18367(18) 0.0257(6) Uani 1 1 d . . .
H8A H 0.1318 0.3169 0.1634 0.031 Uiso 1 1 calc R . .
H8B H 0.1964 0.3245 0.1409 0.031 Uiso 1 1 calc R . .
C9 C 0.20398(13) 0.3358(2) 0.28011(18) 0.0271(6) Uani 1 1 d . . .
C10 C -0.03949(14) 0.3076(3) 0.1626(2) 0.0380(7) Uani 1 1 d . . .
C11 C -0.05556(15) 0.3423(3) 0.2425(2) 0.0408(8) Uani 1 1 d . . .
H11 H -0.0900 0.3857 0.2351 0.049 Uiso 1 1 calc R . .
C12 C -0.02284(15) 0.3151(2) 0.3293(2) 0.0346(7) Uani 1 1 d . . .
C13 C -0.04060(18) 0.3533(3) 0.4129(2) 0.0484(9) Uani 1 1 d . . .
H13A H -0.0069 0.3930 0.4518 0.073 Uiso 1 1 calc R . .
H13B H -0.0495 0.2949 0.4477 0.073 Uiso 1 1 calc R . .
H13C H -0.0769 0.3966 0.3933 0.073 Uiso 1 1 calc R . .
C14 C 0.36234(12) 0.0978(2) 0.46191(17) 0.0233(5) Uani 1 1 d . . .
C15 C 0.38532(14) 0.1992(2) 0.46752(19) 0.0294(6) Uani 1 1 d . . .
H15 H 0.3613 0.2515 0.4317 0.035 Uiso 1 1 calc R . .
C16 C 0.44230(14) 0.2226(2) 0.5246(2) 0.0319(6) Uani 1 1 d . . .
H16 H 0.4566 0.2909 0.5271 0.038 Uiso 1 1 calc R . .
C17 C 0.47996(13) 0.1471(2) 0.57958(19) 0.0273(6) Uani 1 1 d . . .
C18 C 0.45517(13) 0.0471(2) 0.57403(18) 0.0246(6) Uani 1 1 d . . .
C19 C 0.39801(12) 0.0202(2) 0.51792(18) 0.0224(5) Uani 1 1 d . . .
C20 C 0.37396(13) -0.0883(2) 0.51305(19) 0.0254(6) Uani 1 1 d . . .
H20A H 0.3658 -0.1136 0.4493 0.030 Uiso 1 1 calc R . .
H20B H 0.4054 -0.1328 0.5528 0.030 Uiso 1 1 calc R . .
C21 C 0.32393(14) -0.0567(2) 0.63841(18) 0.0284(6) Uani 1 1 d . . .
H21A H 0.3675 -0.0600 0.6732 0.034 Uiso 1 1 calc R . .
H21B H 0.3008 -0.1017 0.6694 0.034 Uiso 1 1 calc R . .
C22 C 0.30093(13) 0.0539(2) 0.63883(19) 0.0261(6) Uani 1 1 d . . .
C23 C 0.54681(14) -0.0155(3) 0.6844(2) 0.0334(7) Uani 1 1 d . . .
C24 C 0.57267(14) 0.0847(3) 0.6879(2) 0.0369(7) Uani 1 1 d . . .
H24 H 0.6130 0.0961 0.7250 0.044 Uiso 1 1 calc R . .
C25 C 0.54074(14) 0.1644(3) 0.6390(2) 0.0342(7) Uani 1 1 d . . .
C26 C 0.56822(17) 0.2704(3) 0.6471(3) 0.0503(9) Uani 1 1 d . . .
H26A H 0.6101 0.2681 0.6868 0.075 Uiso 1 1 calc R . .
H26B H 0.5438 0.3168 0.6736 0.075 Uiso 1 1 calc R . .
H26C H 0.5685 0.2950 0.5862 0.075 Uiso 1 1 calc R . .
C27 C 0.24394(13) -0.0982(2) 0.26202(19) 0.0282(6) Uani 1 1 d . . .
C28 C 0.23800(19) -0.1901(3) 0.1979(2) 0.0459(9) Uani 1 1 d . . .
H28A H 0.2103 -0.1731 0.1380 0.069 Uiso 1 1 calc R . .
H28B H 0.2217 -0.2485 0.2240 0.069 Uiso 1 1 calc R . .
H28C H 0.2782 -0.2076 0.1905 0.069 Uiso 1 1 calc R . .
O1W O 0.31541(9) 0.18566(15) 0.23294(13) 0.0266(4) Uani 1 1 d D . .
H1WB H 0.3181(15) 0.2495(15) 0.224(2) 0.032 Uiso 1 1 d D . .
H1WA H 0.3506(9) 0.168(3) 0.257(2) 0.032 Uiso 1 1 d D . .
O2W O 0.24402(11) 0.20314(17) 0.02593(14) 0.0351(5) Uani 1 1 d D . .
H2WB H 0.2403(16) 0.207(3) -0.0323(13) 0.042 Uiso 1 1 d D . .
H2WA H 0.2590(16) 0.2629(17) 0.038(2) 0.042 Uiso 1 1 d D . .
O3W O 0.34002(18) 0.0146(3) -0.0884(2) 0.0796(10) Uani 1 1 d D . .
H3WA H 0.322(2) -0.044(2) -0.103(4) 0.095 Uiso 1 1 d D . .
H3WB H 0.328(3) 0.044(4) -0.142(2) 0.095 Uiso 1 1 d D . .
O4W O 0.36232(14) -0.1585(2) 0.0988(2) 0.0592(7) Uani 1 1 d D . .
H4WA H 0.349(2) -0.178(4) 0.0426(16) 0.071 Uiso 1 1 d D . .
H4WB H 0.3985(12) -0.188(3) 0.116(3) 0.071 Uiso 1 1 d D . .
O5W O 0.28562(15) 0.6947(2) 0.4228(2) 0.0626(8) Uani 1 1 d D . .
H5WA H 0.2559(16) 0.657(3) 0.428(3) 0.075 Uiso 1 1 d D . .
H5WB H 0.2649(19) 0.744(3) 0.389(3) 0.075 Uiso 1 1 d D . .
O1S O 0.21092(14) -0.0376(2) -0.04696(18) 0.0546(7) Uani 1 1 d . . .
H1S H 0.211(2) 0.008(3) -0.085(3) 0.066 Uiso 1 1 d . . .
C1S C 0.1509(5) -0.0887(8) -0.0667(6) 0.066(3) Uani 0.568(16) 1 d P A 1
H1S1 H 0.1506 -0.1412 -0.0198 0.079 Uiso 0.568(16) 1 calc PR A 1
H1S2 H 0.1406 -0.1215 -0.1278 0.079 Uiso 0.568(16) 1 calc PR A 1
C2S C 0.1063(7) -0.0036(12) -0.0640(11) 0.090(5) Uani 0.568(16) 1 d P A 1
H2S1 H 0.0651 -0.0319 -0.0760 0.135 Uiso 0.568(16) 1 calc PR A 1
H2S2 H 0.1073 0.0475 -0.1108 0.135 Uiso 0.568(16) 1 calc PR A 1
H2S3 H 0.1177 0.0286 -0.0033 0.135 Uiso 0.568(16) 1 calc PR A 1
C1SA C 0.1532(6) -0.0147(11) -0.0247(7) 0.059(4) Uani 0.432(16) 1 d P A 2
H1S3 H 0.1546 -0.0438 0.0362 0.071 Uiso 0.432(16) 1 calc PR A 2
H1S4 H 0.1485 0.0602 -0.0212 0.071 Uiso 0.432(16) 1 calc PR A 2
C2SA C 0.1000(10) -0.0567(18) -0.0935(12) 0.091(8) Uani 0.432(16) 1 d P A 2
H2S4 H 0.0628 -0.0410 -0.0758 0.137 Uiso 0.432(16) 1 calc PR A 2
H2S5 H 0.1044 -0.1310 -0.0971 0.137 Uiso 0.432(16) 1 calc PR A 2
H2S6 H 0.0975 -0.0263 -0.1535 0.137 Uiso 0.432(16) 1 calc PR A 2
O3S O 0.48573(13) 0.7249(2) 0.6499(2) 0.0463(7) Uani 0.80 1 d P B 1
H3S H 0.4995 0.7824 0.6696 0.069 Uiso 0.80 1 calc PR B 1
C5S C 0.5339(3) 0.6497(5) 0.6755(4) 0.0735(17) Uani 0.80 1 d P B 1
H5S1 H 0.5447 0.6380 0.7425 0.088 Uiso 0.80 1 calc PR B 1
H5S2 H 0.5707 0.6750 0.6596 0.088 Uiso 0.80 1 calc PR B 1
C6S C 0.5132(5) 0.5516(5) 0.6259(7) 0.129(4) Uani 0.80 1 d P B 1
H6S1 H 0.5459 0.5009 0.6432 0.194 Uiso 0.80 1 calc PR B 1
H6S2 H 0.5029 0.5634 0.5596 0.194 Uiso 0.80 1 calc PR B 1
H6S3 H 0.4771 0.5263 0.6424 0.194 Uiso 0.80 1 calc PR B 1
O6W O 0.5685(6) 0.5596(9) 0.6656(8) 0.038(3) Uiso 0.20 1 d P C 2
O2S O 0.15356(15) 0.5556(2) 0.15083(19) 0.0657(9) Uani 1 1 d . D 2
H2S H 0.1653 0.5121 0.1925 0.099 Uiso 1 1 calc R D 2
C3S C 0.0939(3) 0.5855(5) 0.1461(4) 0.093(2) Uani 1 1 d . D 2
H3SA H 0.0786 0.6273 0.0902 0.111 Uiso 1 1 calc R D 2
H3SB H 0.0953 0.6301 0.1993 0.111 Uiso 1 1 calc R D 2
C4S C 0.0509(3) 0.5064(4) 0.1449(6) 0.114(3) Uani 1 1 d . D 2
H4SA H 0.0111 0.5365 0.1417 0.172 Uiso 1 1 calc R D 2
H4SB H 0.0646 0.4653 0.2008 0.172 Uiso 1 1 calc R D 2
H4SC H 0.0476 0.4628 0.0912 0.172 Uiso 1 1 calc R D 2
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'
K K 0.2009 0.2494 '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
O6 Ni1 O2 98.84(7) . .
O6 Ni1 O1 81.49(7) . .
O2 Ni1 O1 90.98(8) . .
O6 Ni1 O11 88.20(8) . .
O2 Ni1 O11 172.96(8) . .
O1 Ni1 O11 89.80(8) . .
O6 Ni1 N1 173.17(9) . .
O2 Ni1 N1 81.71(8) . .
O1 Ni1 N1 91.69(8) . .
O11 Ni1 N1 91.27(8) . .
O6 Ni1 O1W 95.07(8) . .
O2 Ni1 O1W 89.57(8) . .
O1 Ni1 O1W 176.56(7) . .
O11 Ni1 O1W 90.07(8) . .
N1 Ni1 O1W 91.74(8) . .
O6 Ni1 K1 103.67(6) . .
O2 Ni1 K1 130.33(6) . .
O1 Ni1 K1 135.55(6) . .
O11 Ni1 K1 47.10(6) . .
N1 Ni1 K1 80.83(7) . .
O1W Ni1 K1 45.17(6) . .
O1 Ni2 O6 81.60(7) . .
O1 Ni2 O13 97.91(8) . .
O6 Ni2 O13 179.26(8) . .
O1 Ni2 N2 173.41(9) . .
O6 Ni2 N2 92.03(8) . .
O13 Ni2 N2 88.45(9) . .
O1 Ni2 O7 100.32(8) . .
O6 Ni2 O7 88.52(8) . .
O13 Ni2 O7 92.11(8) . .
N2 Ni2 O7 81.08(8) . .
O1 Ni2 O12 85.27(8) . .
O6 Ni2 O12 89.26(8) . .
O13 Ni2 O12 90.15(8) . .
N2 Ni2 O12 93.02(8) . .
O7 Ni2 O12 173.61(8) . .
O2W K1 O4W 158.84(8) . .
O2W K1 O1W 68.26(6) . .
O4W K1 O1W 131.66(8) . .
O2W K1 O1S 73.76(8) . .
O4W K1 O1S 86.14(9) . .
O1W K1 O1S 127.82(8) . .
O2W K1 O11 94.43(7) . .
O4W K1 O11 91.35(8) . .
O1W K1 O11 61.43(6) . .
O1S K1 O11 88.05(7) . .
O2W K1 O3W 89.73(9) . .
O4W K1 O3W 76.21(10) . .
O1W K1 O3W 143.42(9) . .
O1S K1 O3W 67.38(9) . .
O11 K1 O3W 152.85(9) . .
O2W K1 O10 113.72(7) . 3_656
O4W K1 O10 87.11(7) . 3_656
O1W K1 O10 53.25(6) . 3_656
O1S K1 O10 169.39(7) . 3_656
O11 K1 O10 83.94(6) . 3_656
O3W K1 O10 118.74(9) . 3_656
O2W K1 Ni1 74.21(5) . .
O4W K1 Ni1 118.38(7) . .
O1W K1 Ni1 31.37(4) . .
O1S K1 Ni1 104.68(6) . .
O11 K1 Ni1 31.36(4) . .
O3W K1 Ni1 163.73(8) . .
O10 K1 Ni1 71.56(5) 3_656 .
C1 O1 Ni2 136.52(17) . .
C1 O1 Ni1 119.13(16) . .
Ni2 O1 Ni1 96.52(8) . .
C9 O2 Ni1 115.32(17) . .
C10 O4 C5 121.7(2) . .
C14 O6 Ni1 138.05(17) . .
C14 O6 Ni2 121.15(16) . .
Ni1 O6 Ni2 97.34(8) . .
C22 O7 Ni2 116.05(17) . .
C23 O9 C18 122.1(2) . .
C23 O10 K1 114.4(2) . 3_656
C27 O11 Ni1 126.79(18) . .
C27 O11 K1 128.11(18) . .
Ni1 O11 K1 101.54(8) . .
C27 O12 Ni2 128.75(18) . .
C8 N1 C7 112.9(2) . .
C8 N1 Ni1 108.34(16) . .
C7 N1 Ni1 109.94(16) . .
C21 N2 C20 113.7(2) . .
C21 N2 Ni2 109.49(17) . .
C20 N2 Ni2 110.24(16) . .
O1 C1 C2 122.3(2) . .
O1 C1 C6 118.4(2) . .
C2 C1 C6 119.4(2) . .
C3 C2 C1 120.5(3) . .
C2 C3 C4 121.4(3) . .
C5 C4 C3 116.8(2) . .
C5 C4 C12 118.6(2) . .
C3 C4 C12 124.6(3) . .
C6 C5 O4 115.8(2) . .
C6 C5 C4 124.0(2) . .
O4 C5 C4 120.2(2) . .
C5 C6 C1 117.8(2) . .
C5 C6 C7 123.8(2) . .
C1 C6 C7 118.4(2) . .
N1 C7 C6 111.6(2) . .
N1 C8 C9 112.2(2) . .
O3 C9 O2 124.3(3) . .
O3 C9 C8 117.4(2) . .
O2 C9 C8 118.3(2) . .
O5 C10 O4 115.6(3) . .
O5 C10 C11 126.4(3) . .
O4 C10 C11 118.0(3) . .
C12 C11 C10 122.1(3) . .
C11 C12 C4 119.1(3) . .
C11 C12 C13 121.1(3) . .
C4 C12 C13 119.7(3) . .
O6 C14 C15 121.7(2) . .
O6 C14 C19 119.0(2) . .
C15 C14 C19 119.2(2) . .
C16 C15 C14 120.8(3) . .
C15 C16 C17 121.8(3) . .
C18 C17 C16 116.1(2) . .
C18 C17 C25 118.6(3) . .
C16 C17 C25 125.3(3) . .
C19 C18 O9 116.1(2) . .
C19 C18 C17 124.1(2) . .
O9 C18 C17 119.7(2) . .
C18 C19 C14 118.0(2) . .
C18 C19 C20 122.2(2) . .
C14 C19 C20 119.9(2) . .
N2 C20 C19 111.5(2) . .
N2 C21 C22 111.4(2) . .
O8 C22 O7 125.1(3) . .
O8 C22 C21 118.3(2) . .
O7 C22 C21 116.5(2) . .
O10 C23 O9 114.9(3) . .
O10 C23 C24 126.9(3) . .
O9 C23 C24 118.2(3) . .
C25 C24 C23 121.7(3) . .
C24 C25 C17 119.6(3) . .
C24 C25 C26 120.5(3) . .
C17 C25 C26 119.8(3) . .
O11 C27 O12 126.1(3) . .
O11 C27 C28 117.2(3) . .
O12 C27 C28 116.7(3) . .
Ni1 O1W K1 103.46(8) . .
C1SA O1S C1S 45.9(5) . .
C1SA O1S K1 111.6(5) . .
C1S O1S K1 146.8(4) . .
O1S C1S C2S 104.6(10) . .
C2SA C1SA O1S 112.0(12) . .
O3S C5S C6S 109.7(6) . .
O2S C3S C4S 117.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O6 2.0205(17) .
Ni1 O2 2.0486(19) .
Ni1 O1 2.0544(19) .
Ni1 O11 2.0658(19) .
Ni1 N1 2.079(2) .
Ni1 O1W 2.082(2) .
Ni1 K1 3.8890(9) .
Ni2 O1 2.0314(18) .
Ni2 O6 2.0394(19) .
Ni2 O13 2.050(2) .
Ni2 N2 2.067(2) .
Ni2 O7 2.0729(19) .
Ni2 O12 2.0877(19) .
K1 O2W 2.672(2) .
K1 O4W 2.777(3) .
K1 O1W 2.836(2) .
K1 O1S 2.861(3) .
K1 O11 2.908(2) .
K1 O3W 2.928(4) .
K1 O10 3.256(2) 3_656
O1 C1 1.322(3) .
O2 C9 1.265(3) .
O3 C9 1.250(3) .
O4 C10 1.367(3) .
O4 C5 1.390(3) .
O5 C10 1.215(4) .
O6 C14 1.315(3) .
O7 C22 1.268(3) .
O8 C22 1.249(3) .
O9 C23 1.369(4) .
O9 C18 1.385(3) .
O10 C23 1.229(4) .
O10 K1 3.256(2) 3_656
O11 C27 1.256(4) .
O12 C27 1.268(3) .
N1 C8 1.476(3) .
N1 C7 1.487(4) .
N2 C21 1.479(3) .
N2 C20 1.481(4) .
C1 C2 1.410(4) .
C1 C6 1.415(3) .
C2 C3 1.376(4) .
C3 C4 1.404(4) .
C4 C5 1.395(4) .
C4 C12 1.439(4) .
C5 C6 1.383(4) .
C6 C7 1.508(4) .
C8 C9 1.512(4) .
C10 C11 1.417(4) .
C11 C12 1.358(4) .
C12 C13 1.501(4) .
C14 C15 1.407(4) .
C14 C19 1.413(4) .
C15 C16 1.370(4) .
C16 C17 1.406(4) .
C17 C18 1.404(4) .
C17 C25 1.435(4) .
C18 C19 1.379(4) .
C19 C20 1.501(4) .
C21 C22 1.525(4) .
C23 C24 1.419(5) .
C24 C25 1.354(5) .
C25 C26 1.499(5) .
C27 C28 1.514(4) .
O1S C1SA 1.461(12) .
O1S C1S 1.462(10) .
C1S C2S 1.500(19) .
C1SA C2SA 1.46(2) .
O3S C5S 1.433(7) .
C5S C6S 1.483(10) .
O2S C3S 1.383(6) .
C3S C4S 1.407(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H5WB O12 0.867(19) 1.95(3) 2.776(3) 159(5) 1_565
O5W H5WA O1S 0.846(19) 1.95(3) 2.758(4) 160(5) 4_566
O4W H4WB O3S 0.876(19) 1.95(2) 2.813(4) 167(4) 4_565
O4W H4WA O5W 0.853(19) 1.98(3) 2.775(4) 156(4) 4_565
O3W H3WB O8 0.861(19) 2.31(2) 3.147(4) 164(5) 1_554
O3W H3WA O5W 0.862(19) 2.19(3) 3.000(5) 156(5) 4_565
O2W H2WA O7 0.846(18) 2.02(2) 2.827(3) 159(3) 4_565
O2W H2WB O2 0.856(18) 1.932(19) 2.786(3) 175(4) 4_565
O1W H1WA O10 0.810(18) 1.99(2) 2.755(3) 157(3) 3_656
O1W H1WB O8 0.844(18) 1.887(19) 2.728(3) 175(3) 4_565
N2 H2N O5W 0.86(3) 2.55(3) 3.247(4) 140(3) 1_545
N1 H1N O2W 0.88(3) 2.31(3) 3.082(3) 147(3) .
O13 H132 O5 0.849(18) 1.96(2) 2.760(3) 156(3) 2_545
O1S H1S O3 0.82(4) 1.93(5) 2.695(3) 157(4) 4_565
O2S H2S O3 0.83 1.86 2.682(3) 173.1 .
O3S H3S O10 0.83 2.29 3.078(4) 158.5 1_565
O3S H3S O9 0.83 2.49 3.181(3) 141.2 1_565
