#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009262.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_7009262
loop_
_publ_author_name
'He Cheng'
'Duan Chun-ying'
'Fang Chen-jie'
'Liu Yong-jiang'
'Meng Qing-jin'
_publ_section_title
;
 Self-assembled macrocyclic tetranuclear molecular square [Ni(HL)]44+
 and molecular rectangle
 [Cu2Cl2L]2{H2L = bis[phenyl(2-pyridyl)methanone]
 thiocarbazone}
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1207
_journal_page_last               1212
_journal_paper_doi               10.1039/a909604c
_journal_year                    2000
_chemical_formula_sum            'C27 H25.5 F6 N6 Ni O1.25 P S'
_chemical_formula_weight         689.77
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.38(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.045(9)
_cell_length_b                   16.385(7)
_cell_length_c                   29.595(9)
_cell_measurement_temperature    293(2)
_cell_volume                     12371(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω 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  0.1168
_diffrn_reflns_av_sigmaI/netI    0.3284
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8968
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        14.35
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.5871
_exptl_absorpt_correction_T_min  0.4914
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'black                 '
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       'prism                 '
_exptl_crystal_F_000             5640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.819
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    'riding mdoel'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         8081
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      0.822
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.2630
_refine_ls_R_factor_obs          0.0787
_refine_ls_shift/esd_max         -0.047
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2556
_refine_ls_wR_factor_obs         0.1623
_reflns_number_observed          2499
_reflns_number_total             8081
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909604c.txt
_cod_data_source_block           compound_2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12371.6(75)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C27 H25.50 F6 N6 Ni O1.25 P S'
_cod_database_code               7009262
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ni1 Ni 0.12873(4) 0.41461(7) 0.26245(4) 0.0432(3) Uani 1 d . .
Ni2 Ni 0.03443(4) 0.45484(7) 0.36963(4) 0.0460(3) Uani 1 d . .
S1 S 0.09306(8) 0.41971(15) 0.32618(8) 0.0574(7) Uani 1 d . .
S2 S 0.04441(9) 0.4465(2) 0.20137(8) 0.0618(8) Uani 1 d . .
N1 N -0.0082(2) 0.4421(4) 0.4156(2) 0.045(2) Uani 1 d . .
N2 N 0.0428(2) 0.3344(4) 0.3850(2) 0.059(2) Uani 1 d . .
N3 N 0.0648(2) 0.2827(4) 0.3606(2) 0.061(2) Uani 1 d . .
H3A H 0.0651(2) 0.2308(4) 0.3650(2) 0.073 Uiso 1 calc R .
N4 N 0.1003(2) 0.2597(4) 0.3019(2) 0.050(2) Uani 1 d . .
N5 N 0.1188(2) 0.2946(4) 0.2685(2) 0.050(2) Uani 1 d . .
N6 N 0.1537(2) 0.3693(4) 0.2086(2) 0.046(2) Uani 1 d . .
N7 N 0.2036(3) 0.4294(4) 0.3097(2) 0.056(2) Uani 1 d . .
N8 N 0.1374(2) 0.5373(4) 0.2592(2) 0.050(2) Uani 1 d . .
N9 N 0.0993(2) 0.5852(4) 0.2339(2) 0.053(2) Uani 1 d . .
H9A H 0.1026(2) 0.6374(4) 0.2356(2) 0.063 Uiso 1 calc R .
N10 N 0.0189(2) 0.6064(4) 0.1810(2) 0.055(2) Uani 1 d . .
N11 N -0.0242(2) 0.5737(4) 0.1473(2) 0.053(2) Uani 1 d . .
N12 N -0.0997(2) 0.5086(4) 0.0786(2) 0.051(2) Uani 1 d . .
C1 C -0.0358(3) 0.4981(6) 0.4281(3) 0.064(3) Uani 1 d . .
H1A H -0.0357(3) 0.5509(6) 0.4166(3) 0.077 Uiso 1 calc R .
C2 C -0.0657(3) 0.4819(6) 0.4585(3) 0.071(3) Uani 1 d . .
H2A H -0.0863(3) 0.5218(6) 0.4659(3) 0.086 Uiso 1 calc R .
C3 C -0.0627(3) 0.4059(6) 0.4757(3) 0.076(4) Uani 1 d . .
H3B H -0.0813(3) 0.3935(6) 0.4963(3) 0.091 Uiso 1 calc R .
C4 C -0.0332(3) 0.3444(6) 0.4644(3) 0.073(3) Uani 1 d . .
H4A H -0.0313(3) 0.2921(6) 0.4770(3) 0.087 Uiso 1 calc R .
C5 C -0.0066(3) 0.3659(6) 0.4329(3) 0.053(3) Uani 1 d . .
C6 C 0.0217(3) 0.3048(6) 0.4148(3) 0.062(3) Uani 1 d . .
C7 C 0.0251(3) 0.2199(6) 0.4287(3) 0.082(3) Uani 1 d . .
C8 C 0.0699(5) 0.1861(7) 0.4571(4) 0.130(5) Uani 1 d . .
H8A H 0.0991(5) 0.2200(7) 0.4674(4) 0.156 Uiso 1 calc R .
C9 C 0.0770(5) 0.1058(8) 0.4725(5) 0.163(6) Uani 1 d . .
H9B H 0.1099(5) 0.0863(8) 0.4904(5) 0.195 Uiso 1 calc R .
C10 C 0.0351(4) 0.0576(7) 0.4606(4) 0.142(5) Uani 1 d . .
H10A H 0.0377(4) 0.0032(7) 0.4701(4) 0.170 Uiso 1 calc R .
C11 C -0.0122(5) 0.0910(7) 0.4340(5) 0.143(6) Uani 1 d . .
H11A H -0.0424(5) 0.0593(7) 0.4265(5) 0.171 Uiso 1 calc R .
C12 C -0.0156(5) 0.1704(7) 0.4181(4) 0.130(5) Uani 1 d . .
H12A H -0.0481(5) 0.1901(7) 0.3990(4) 0.156 Uiso 1 calc R .
C13 C 0.0866(3) 0.3160(5) 0.3289(3) 0.051(3) Uani 1 d . .
C14 C 0.1671(3) 0.4156(5) 0.1781(3) 0.058(3) Uani 1 d . .
H14A H 0.1725(3) 0.4713(5) 0.1838(3) 0.070 Uiso 1 calc R .
C15 C 0.1731(3) 0.3801(6) 0.1369(3) 0.079(4) Uani 1 d . .
H15A H 0.1819(3) 0.4121(6) 0.1147(3) 0.095 Uiso 1 calc R .
C16 C 0.1658(3) 0.2970(6) 0.1298(3) 0.077(3) Uani 1 d . .
H16A H 0.1697(3) 0.2721(6) 0.1030(3) 0.093 Uiso 1 calc R .
C17 C 0.1529(3) 0.2525(5) 0.1630(3) 0.056(3) Uani 1 d . .
H17A H 0.1482(3) 0.1965(5) 0.1586(3) 0.068 Uiso 1 calc R .
C18 C 0.1466(3) 0.2882(5) 0.2026(3) 0.047(3) Uani 1 d . .
C19 C 0.1273(3) 0.2474(5) 0.2361(3) 0.054(3) Uani 1 d . .
C20 C 0.1156(3) 0.1595(5) 0.2327(3) 0.072(3) Uani 1 d . .
C21 C 0.1542(5) 0.1074(6) 0.2410(4) 0.123(5) Uani 1 d . .
H21A H 0.1885(5) 0.1265(6) 0.2523(4) 0.147 Uiso 1 calc R .
C22 C 0.1453(6) 0.0229(8) 0.2333(5) 0.179(6) Uani 1 d . .
H22A H 0.1726(6) -0.0120(8) 0.2341(5) 0.215 Uiso 1 calc R .
C23 C 0.0987(6) -0.0049(7) 0.2251(5) 0.200(7) Uani 1 d . .
H23A H 0.0942(6) -0.0605(7) 0.2288(5) 0.240 Uiso 1 calc R .
C24 C 0.0556(5) 0.0445(8) 0.2114(4) 0.150(6) Uani 1 d . .
H24A H 0.0219(5) 0.0231(8) 0.1986(4) 0.180 Uiso 1 calc R .
C25 C 0.0648(4) 0.1343(7) 0.2177(4) 0.111(4) Uani 1 d . .
H25A H 0.0372(4) 0.1711(7) 0.2117(4) 0.133 Uiso 1 calc R .
C26 C 0.2356(3) 0.3719(6) 0.3330(3) 0.076(4) Uani 1 d . .
H26A H 0.2254(3) 0.3176(6) 0.3270(3) 0.091 Uiso 1 calc R .
C27 C 0.2853(4) 0.3896(6) 0.3669(4) 0.090(4) Uani 1 d . .
H27A H 0.3065(4) 0.3484(6) 0.3848(4) 0.108 Uiso 1 calc R .
C28 C 0.3011(4) 0.4691(7) 0.3724(4) 0.096(4) Uani 1 d . .
H28A H 0.3346(4) 0.4829(7) 0.3925(4) 0.115 Uiso 1 calc R .
C29 C 0.2667(3) 0.5286(6) 0.3476(3) 0.069(3) Uani 1 d . .
H29A H 0.2765(3) 0.5832(6) 0.3515(3) 0.082 Uiso 1 calc R .
C30 C 0.2181(3) 0.5072(6) 0.3174(3) 0.057(3) Uani 1 d . .
C31 C 0.1811(3) 0.5695(5) 0.2895(3) 0.048(3) Uani 1 d . .
C32 C 0.1897(3) 0.6588(5) 0.2977(3) 0.050(3) Uani 1 d . .
C33 C 0.1935(3) 0.6939(5) 0.3406(3) 0.064(3) Uani 1 d . .
H33A H 0.1916(3) 0.6613(5) 0.3657(3) 0.076 Uiso 1 calc R .
C34 C 0.2003(4) 0.7803(6) 0.3474(4) 0.098(4) Uani 1 d . .
H34A H 0.2054(4) 0.8032(6) 0.3774(4) 0.117 Uiso 1 calc R .
C35 C 0.1993(4) 0.8290(7) 0.3095(4) 0.100(5) Uani 1 d . .
H35A H 0.2012(4) 0.8855(7) 0.3128(4) 0.119 Uiso 1 calc R .
C36 C 0.1956(4) 0.7936(6) 0.2674(4) 0.102(5) Uani 1 d . .
H36A H 0.1968(4) 0.8264(6) 0.2422(4) 0.122 Uiso 1 calc R .
C37 C 0.1901(3) 0.7102(6) 0.2603(4) 0.077(4) Uani 1 d . .
H37A H 0.1866(3) 0.6883(6) 0.2305(4) 0.092 Uiso 1 calc R .
C38 C 0.0552(3) 0.5503(5) 0.2053(3) 0.046(3) Uani 1 d . .
C39 C -0.1365(3) 0.4725(6) 0.0440(3) 0.063(3) Uani 1 d . .
H39A H -0.1326(3) 0.4174(6) 0.0386(3) 0.075 Uiso 1 calc R .
C40 C -0.1809(3) 0.5122(6) 0.0151(3) 0.084(4) Uani 1 d . .
H40A H -0.2065(3) 0.4841(6) -0.0088(3) 0.101 Uiso 1 calc R .
C41 C -0.1865(4) 0.5946(7) 0.0225(3) 0.081(4) Uani 1 d . .
H41A H -0.2150(4) 0.6235(7) 0.0027(3) 0.098 Uiso 1 calc R .
C42 C -0.1501(3) 0.6322(6) 0.0586(3) 0.058(3) Uani 1 d . .
H42A H -0.1553(3) 0.6862(6) 0.0656(3) 0.070 Uiso 1 calc R .
C43 C -0.1039(3) 0.5913(5) 0.0864(3) 0.045(3) Uani 1 d . .
C44 C -0.0607(3) 0.6275(5) 0.1258(3) 0.051(3) Uani 1 d . .
C45 C -0.0625(3) 0.7111(6) 0.1425(3) 0.059(3) Uani 1 d . .
C46 C -0.0655(4) 0.7758(6) 0.1119(4) 0.089(4) Uani 1 d . .
H46A H -0.0680(4) 0.7664(6) 0.0803(4) 0.107 Uiso 1 calc R .
C47 C -0.0650(4) 0.8573(6) 0.1291(4) 0.116(5) Uani 1 d . .
H47A H -0.0662(4) 0.9014(6) 0.1090(4) 0.139 Uiso 1 calc R .
C48 C -0.0625(4) 0.8701(6) 0.1754(4) 0.105(5) Uani 1 d . .
H48A H -0.0621(4) 0.9234(6) 0.1864(4) 0.126 Uiso 1 calc R .
C49 C -0.0608(4) 0.8067(6) 0.2062(4) 0.086(4) Uani 1 d . .
H49A H -0.0595(4) 0.8160(6) 0.2376(4) 0.103 Uiso 1 calc R .
C50 C -0.0611(3) 0.7274(6) 0.1883(3) 0.081(4) Uani 1 d . .
H50A H -0.0602(3) 0.6837(6) 0.2086(3) 0.097 Uiso 1 calc R .
P1 P 0.34243(9) 0.64360(15) 0.48087(9) 0.0817(11) Uani 1 d D .
F1 F 0.3577(2) 0.6306(4) 0.4343(2) 0.127(3) Uani 1 d D .
F2 F 0.3922(3) 0.5954(6) 0.5124(4) 0.136(5) Uani 0.584(6) d PDU 1
F3 F 0.3078(3) 0.5643(4) 0.4718(4) 0.115(4) Uani 0.584(6) d PDU 1
F4 F 0.2941(3) 0.6964(5) 0.4515(3) 0.111(4) Uani 0.584(6) d PDU 1
F5 F 0.3751(3) 0.7246(4) 0.4871(3) 0.085(4) Uani 0.584(6) d PDU 1
F2' F 0.3375(7) 0.5482(4) 0.4822(7) 0.139(7) Uani 0.416(6) d PDU 2
F3' F 0.2852(3) 0.6494(10) 0.4445(4) 0.102(6) Uani 0.416(6) d PDU 2
F4' F 0.3537(6) 0.7379(4) 0.4844(6) 0.109(6) Uani 0.416(6) d PDU 2
F5' F 0.4016(3) 0.6338(11) 0.5127(6) 0.141(8) Uani 0.416(6) d PDU 2
F6 F 0.3264(2) 0.6587(4) 0.5266(2) 0.122(3) Uani 1 d D .
P2 P 0.19012(15) 0.6392(2) 0.11811(13) 0.157(2) Uani 0.799(4) d PDU 1
F7 F 0.1533(5) 0.6816(7) 0.0721(3) 0.247(6) Uani 0.799(4) d PDU 1
F8 F 0.1836(4) 0.7155(4) 0.1473(3) 0.199(4) Uani 0.799(4) d PDU 1
F9 F 0.1427(2) 0.6004(5) 0.1299(3) 0.166(4) Uani 0.799(4) d PDU 1
F10 F 0.1960(4) 0.5625(4) 0.0889(3) 0.192(4) Uani 0.799(4) d PDU 1
F12 F 0.2257(4) 0.5932(6) 0.1642(3) 0.227(5) Uani 0.799(4) d PDU 1
F11 F 0.2383(3) 0.6824(6) 0.1101(4) 0.215(5) Uani 0.799(4) d PDU 1
P2' P 0.2237(2) 0.6238(3) 0.1274(2) 0.199(5) Uiso 0.201(4) d PDU 2
F7' F 0.1943(4) 0.7023(4) 0.1023(4) 0.211(7) Uiso 0.201(4) d PDU 2
F8' F 0.1710(3) 0.5750(6) 0.1092(5) 0.190(8) Uiso 0.201(4) d PDU 2
F9' F 0.2356(4) 0.6017(8) 0.0808(2) 0.226(9) Uiso 0.201(4) d PDU 2
F10' F 0.2764(3) 0.6721(6) 0.1466(5) 0.213(11) Uiso 0.201(4) d PDU 2
F11' F 0.2122(4) 0.6466(8) 0.1743(3) 0.211(8) Uiso 0.201(4) d PDU 2
F12' F 0.2528(4) 0.5447(5) 0.1518(4) 0.207(11) Uiso 0.201(4) d PDU 2
O1 O 0.0895(3) 0.1106(6) 0.3444(3) 0.155(5) Uani 0.685(9) d PDU 1
H1B H 0.0864(3) 0.1621(6) 0.3453(3) 0.233 Uiso 0.685(9) d PR 1
C51 C 0.1424(4) 0.0783(8) 0.3855(5) 0.220(6) Uani 0.685(9) d PDU 1
H51A H 0.1350(4) 0.1015(8) 0.4124(5) 0.265 Uiso 0.685(9) d PR 1
H51B H 0.1701(4) 0.1113(8) 0.3817(5) 0.265 Uiso 0.685(9) d PR 1
C52 C 0.1692(8) 0.0143(9) 0.4092(8) 0.232(10) Uani 0.685(9) d PDU 1
H52A H 0.1983(8) 0.0270(9) 0.4373(8) 0.349 Uiso 0.685(9) d PR 1
H52B H 0.1456(8) -0.0218(9) 0.4176(8) 0.349 Uiso 0.685(9) d PR 1
H52C H 0.1817(8) -0.0117(9) 0.3860(8) 0.349 Uiso 0.685(9) d PR 1
O1' O 0.1734(4) 0.0335(9) 0.3696(10) 0.223(11) Uani 0.315(9) d PDU 2
H1'A H 0.1965(4) 0.0446(9) 0.3583(10) 0.335 Uiso 0.315(9) calc PR 2
C51' C 0.1212(4) 0.0867(13) 0.3424(7) 0.208(8) Uani 0.315(9) d PDU 2
H51C H 0.1330(4) 0.1417(13) 0.3396(7) 0.250 Uiso 0.315(9) calc PR 2
H51D H 0.1073(4) 0.0652(13) 0.3101(7) 0.250 Uiso 0.315(9) calc PR 2
C52' C 0.0806(7) 0.0936(32) 0.3582(10) 0.195(10) Uani 0.315(9) d PDU 2
H52D H 0.0563(7) 0.1328(32) 0.3390(10) 0.293 Uiso 0.315(9) calc PR 2
H52E H 0.0929(7) 0.1114(32) 0.3910(10) 0.293 Uiso 0.315(9) calc PR 2
H52F H 0.0636(7) 0.0417(32) 0.3560(10) 0.293 Uiso 0.315(9) calc PR 2
O2 O 0.0702(4) 0.7586(4) 0.1782(3) 0.266(8) Uani 1 d D .
H2B H 0.0700(4) 0.7505(4) 0.2066(3) 0.320 Uiso 1 d R .
C54 C 0.0608(10) 0.8369(17) 0.0909(4) 0.241(9) Uani 0.581(9) d PDU 1
H54A H 0.0813(10) 0.8753(17) 0.0801(4) 0.361 Uiso 0.581(9) d PR 1
H54B H 0.0530(10) 0.7904(17) 0.0700(4) 0.361 Uiso 0.581(9) d PR 1
H54C H 0.0287(10) 0.8623(17) 0.0907(4) 0.361 Uiso 0.581(9) d PR 1
C53 C 0.0713(8) 0.8243(8) 0.1375(4) 0.237(10) Uani 0.581(9) d PDU 1
H53A H 0.1035(8) 0.8053(8) 0.1343(4) 0.284 Uiso 0.581(9) d PR 1
H53D H 0.0800(8) 0.8751(8) 0.1544(4) 0.284 Uiso 0.581(9) d PR 1
C53' C 0.0668(11) 0.7112(10) 0.1291(4) 0.249(13) Uani 0.419(9) d PDU 2
H53B H 0.0428(11) 0.6661(10) 0.1224(4) 0.299 Uiso 0.419(9) d PR 2
H53C H 0.0999(11) 0.6911(10) 0.1285(4) 0.299 Uiso 0.419(9) d PR 2
C54' C 0.0494(15) 0.7536(16) 0.0885(7) 0.242(10) Uani 0.419(9) d PDU 2
H54D H 0.0460(15) 0.7294(16) 0.0580(7) 0.363 Uiso 0.419(9) d PR 2
H54E H 0.0158(15) 0.7731(16) 0.0882(7) 0.363 Uiso 0.419(9) d PR 2
H54F H 0.0736(15) 0.7983(16) 0.0944(7) 0.363 Uiso 0.419(9) d PR 2
O1W O 0.2351(11) 1.2818(11) 0.4836(8) 0.297(14) Uani 0.50 d P .
H1WA H 0.2009(11) 1.2812(11) 0.4408(8) 0.356 Uiso 0.50 d PR .
H1WB H 0.2697(11) 1.3203(11) 0.4922(8) 0.356 Uiso 0.50 d PR .
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
N5 Ni1 N8 177.0(3) . . ?
N5 Ni1 N7 100.7(2) . . ?
N8 Ni1 N7 79.2(2) . . ?
N5 Ni1 N6 78.6(3) . . ?
N8 Ni1 N6 104.4(3) . . ?
N7 Ni1 N6 93.9(3) . . ?
N5 Ni1 S1 82.1(2) . . ?
N8 Ni1 S1 94.9(2) . . ?
N7 Ni1 S1 91.3(2) . . ?
N6 Ni1 S1 160.7(2) . . ?
N5 Ni1 S2 99.0(2) . . ?
N8 Ni1 S2 81.3(2) . . ?
N7 Ni1 S2 160.2(2) . . ?
N6 Ni1 S2 88.3(2) . . ?
S1 Ni1 S2 93.11(9) . . ?
N11 Ni2 N2 178.3(2) 2 . ?
N11 Ni2 N1 101.7(3) 2 . ?
N2 Ni2 N1 78.3(3) . . ?
N11 Ni2 N12 77.8(2) 2 2 ?
N2 Ni2 N12 103.9(2) . 2 ?
N1 Ni2 N12 94.6(2) . 2 ?
N11 Ni2 S1 99.1(2) 2 . ?
N2 Ni2 S1 81.0(2) . . ?
N1 Ni2 S1 159.0(2) . . ?
N12 Ni2 S1 87.0(2) 2 . ?
N11 Ni2 S2 80.3(2) 2 2 ?
N2 Ni2 S2 98.0(2) . 2 ?
N1 Ni2 S2 92.4(2) . 2 ?
N12 Ni2 S2 157.9(2) 2 2 ?
S1 Ni2 S2 93.90(9) . 2 ?
C13 S1 Ni1 94.4(3) . . ?
C13 S1 Ni2 96.7(3) . . ?
Ni1 S1 Ni2 159.39(11) . . ?
C38 S2 Ni1 93.8(3) . . ?
C38 S2 Ni2 94.7(2) . 2 ?
Ni1 S2 Ni2 167.50(13) . 2 ?
C1 N1 C5 119.4(8) . . ?
C1 N1 Ni2 127.5(6) . . ?
C5 N1 Ni2 113.0(5) . . ?
C6 N2 N3 119.6(8) . . ?
C6 N2 Ni2 118.6(6) . . ?
N3 N2 Ni2 121.3(5) . . ?
N2 N3 C13 118.3(7) . . ?
C13 N4 N5 112.2(7) . . ?
C19 N5 N4 118.4(7) . . ?
C19 N5 Ni1 117.0(6) . . ?
N4 N5 Ni1 124.5(5) . . ?
C14 N6 C18 122.5(7) . . ?
C14 N6 Ni1 123.8(6) . . ?
C18 N6 Ni1 112.9(5) . . ?
C26 N7 C30 119.5(7) . . ?
C26 N7 Ni1 127.0(6) . . ?
C30 N7 Ni1 113.4(5) . . ?
N9 N8 C31 120.0(7) . . ?
N9 N8 Ni1 122.5(5) . . ?
C31 N8 Ni1 116.8(5) . . ?
N8 N9 C38 118.1(7) . . ?
C38 N10 N11 114.2(7) . . ?
C44 N11 N10 114.3(7) . . ?
C44 N11 Ni2 120.6(5) . 2 ?
N10 N11 Ni2 125.1(5) . 2 ?
C39 N12 C43 119.3(7) . . ?
C39 N12 Ni2 128.0(6) . 2 ?
C43 N12 Ni2 112.5(4) . 2 ?
N1 C1 C2 123.0(9) . . ?
C3 C2 C1 116.2(9) . . ?
C2 C3 C4 123.2(9) . . ?
C5 C4 C3 116.1(9) . . ?
N1 C5 C4 122.0(8) . . ?
N1 C5 C6 116.7(7) . . ?
C4 C5 C6 121.2(8) . . ?
N2 C6 C7 123.8(9) . . ?
N2 C6 C5 113.3(8) . . ?
C7 C6 C5 123.0(9) . . ?
C12 C7 C8 113.9(10) . . ?
C12 C7 C6 123.6(9) . . ?
C8 C7 C6 122.3(9) . . ?
C7 C8 C9 126.5(11) . . ?
C10 C9 C8 117.7(12) . . ?
C9 C10 C11 117.7(11) . . ?
C10 C11 C12 121.1(12) . . ?
C7 C12 C11 122.9(11) . . ?
N4 C13 N3 113.3(8) . . ?
N4 C13 S1 126.8(7) . . ?
N3 C13 S1 119.9(7) . . ?
N6 C14 C15 119.4(8) . . ?
C16 C15 C14 119.1(9) . . ?
C17 C16 C15 118.6(9) . . ?
C16 C17 C18 121.6(9) . . ?
N6 C18 C17 118.8(8) . . ?
N6 C18 C19 116.0(7) . . ?
C17 C18 C19 124.8(8) . . ?
N5 C19 C18 115.1(7) . . ?
N5 C19 C20 122.9(8) . . ?
C18 C19 C20 122.0(8) . . ?
C21 C20 C25 121.3(10) . . ?
C21 C20 C19 119.1(9) . . ?
C25 C20 C19 119.5(9) . . ?
C20 C21 C22 121.9(12) . . ?
C23 C22 C21 118.8(14) . . ?
C22 C23 C24 122.2(13) . . ?
C23 C24 C25 117.0(12) . . ?
C20 C25 C24 116.7(10) . . ?
N7 C26 C27 122.1(9) . . ?
C28 C27 C26 117.9(9) . . ?
C27 C28 C29 118.8(9) . . ?
C30 C29 C28 120.0(9) . . ?
N7 C30 C29 121.5(8) . . ?
N7 C30 C31 117.3(7) . . ?
C29 C30 C31 121.1(8) . . ?
N8 C31 C30 112.9(7) . . ?
N8 C31 C32 123.7(7) . . ?
C30 C31 C32 123.1(7) . . ?
C33 C32 C37 117.7(9) . . ?
C33 C32 C31 121.7(8) . . ?
C37 C32 C31 120.4(8) . . ?
C32 C33 C34 120.9(9) . . ?
C35 C34 C33 119.6(10) . . ?
C36 C35 C34 118.8(11) . . ?
C35 C36 C37 122.4(11) . . ?
C36 C37 C32 120.4(10) . . ?
N9 C38 N10 112.3(7) . . ?
N9 C38 S2 123.9(6) . . ?
N10 C38 S2 123.8(6) . . ?
N12 C39 C40 123.4(9) . . ?
C41 C40 C39 118.5(8) . . ?
C42 C41 C40 119.1(9) . . ?
C41 C42 C43 121.2(9) . . ?
N12 C43 C42 118.1(7) . . ?
N12 C43 C44 116.0(7) . . ?
C42 C43 C44 125.7(8) . . ?
N11 C44 C45 124.5(7) . . ?
N11 C44 C43 112.4(7) . . ?
C45 C44 C43 122.6(7) . . ?
C50 C45 C46 118.4(9) . . ?
C50 C45 C44 121.7(9) . . ?
C46 C45 C44 120.0(9) . . ?
C45 C46 C47 119.6(10) . . ?
C48 C47 C46 119.5(10) . . ?
C47 C48 C49 122.0(10) . . ?
C48 C49 C50 117.1(10) . . ?
C45 C50 C49 123.4(10) . . ?
F3' P1 F2' 90.2(8) . . ?
F4 P1 F5 86.1(4) . . ?
F3' P1 F4' 96.5(8) . . ?
F2' P1 F4' 173.3(8) . . ?
F3' P1 F6 95.2(6) . . ?
F4 P1 F6 88.5(5) . . ?
F2' P1 F6 94.9(8) . . ?
F5 P1 F6 94.1(5) . . ?
F4' P1 F6 83.7(7) . . ?
F3' P1 F5' 173.7(9) . . ?
F2' P1 F5' 87.8(9) . . ?
F4' P1 F5' 85.6(9) . . ?
F6 P1 F5' 90.9(7) . . ?
F4 P1 F3 91.2(5) . . ?
F5 P1 F3 176.8(5) . . ?
F6 P1 F3 87.6(5) . . ?
F4 P1 F2 176.4(6) . . ?
F5 P1 F2 91.0(5) . . ?
F6 P1 F2 89.7(5) . . ?
F3 P1 F2 91.8(5) . . ?
F3' P1 F1 83.9(6) . . ?
F4 P1 F1 90.1(5) . . ?
F2' P1 F1 86.3(8) . . ?
F5 P1 F1 85.2(5) . . ?
F4' P1 F1 95.1(7) . . ?
F6 P1 F1 178.4(4) . . ?
F5' P1 F1 90.0(7) . . ?
F3 P1 F1 93.1(5) . . ?
F2 P1 F1 91.7(5) . . ?
F7 P2 F8 88.3(6) . . ?
F7 P2 F10 91.5(6) . . ?
F8 P2 F10 179.3(6) . . ?
F7 P2 F11 89.3(6) . . ?
F8 P2 F11 88.5(6) . . ?
F10 P2 F11 92.1(6) . . ?
F7 P2 F9 92.5(6) . . ?
F8 P2 F9 87.2(5) . . ?
F10 P2 F9 92.1(5) . . ?
F11 P2 F9 175.3(6) . . ?
F7 P2 F12 177.6(7) . . ?
F8 P2 F12 93.0(5) . . ?
F10 P2 F12 87.1(5) . . ?
F11 P2 F12 92.7(6) . . ?
F9 P2 F12 85.6(6) . . ?
F11' P2' F9' 179.3(7) . . ?
F11' P2' F12' 90.4(6) . . ?
F9' P2' F12' 89.7(6) . . ?
F11' P2' F10' 89.0(6) . . ?
F9' P2' F10' 90.3(6) . . ?
F12' P2' F10' 89.6(6) . . ?
F11' P2' F7' 90.5(6) . . ?
F9' P2' F7' 89.4(6) . . ?
F12' P2' F7' 179.1(7) . . ?
F10' P2' F7' 90.8(6) . . ?
F11' P2' F8' 90.1(6) . . ?
F9' P2' F8' 90.5(6) . . ?
F12' P2' F8' 89.9(6) . . ?
F10' P2' F8' 179.0(7) . . ?
F7' P2' F8' 89.8(6) . . ?
C52 C51 O1 146.9(14) . . ?
C52' C51' O1' 123.5(22) . . ?
C54 C53 O2 145.5(16) . . ?
C54' C53' O2 117.2(17) . . ?
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 N5 2.001(7) . ?
Ni1 N8 2.029(7) . ?
Ni1 N7 2.057(6) . ?
Ni1 N6 2.063(6) . ?
Ni1 S1 2.388(3) . ?
Ni1 S2 2.450(2) . ?
Ni2 N11 2.008(7) 2 ?
Ni2 N2 2.020(7) . ?
Ni2 N1 2.066(7) . ?
Ni2 N12 2.108(6) 2 ?
Ni2 S1 2.419(3) . ?
Ni2 S2 2.451(2) 2 ?
S1 C13 1.713(9) . ?
S2 C38 1.723(9) . ?
S2 Ni2 2.451(2) 2 ?
N1 C1 1.312(10) . ?
N1 C5 1.343(10) . ?
N2 C6 1.292(11) . ?
N2 N3 1.373(9) . ?
N3 C13 1.374(10) . ?
N4 C13 1.349(10) . ?
N4 N5 1.373(9) . ?
N5 C19 1.310(10) . ?
N6 C14 1.321(10) . ?
N6 C18 1.345(10) . ?
N7 C26 1.312(10) . ?
N7 C30 1.332(10) . ?
N8 N9 1.314(8) . ?
N8 C31 1.332(9) . ?
N9 C38 1.341(9) . ?
N10 C38 1.362(10) . ?
N10 N11 1.369(8) . ?
N11 C44 1.318(10) . ?
N11 Ni2 2.008(7) 2 ?
N12 C39 1.308(9) . ?
N12 C43 1.385(10) . ?
N12 Ni2 2.108(6) 2 ?
C1 C2 1.419(12) . ?
C2 C3 1.339(13) . ?
C3 C4 1.394(13) . ?
C4 C5 1.398(12) . ?
C5 C6 1.467(12) . ?
C6 C7 1.446(13) . ?
C7 C12 1.319(14) . ?
C7 C8 1.342(13) . ?
C8 C9 1.38(2) . ?
C9 C10 1.33(2) . ?
C10 C11 1.373(15) . ?
C11 C12 1.377(15) . ?
C14 C15 1.409(12) . ?
C15 C16 1.382(13) . ?
C16 C17 1.357(12) . ?
C17 C18 1.372(11) . ?
C18 C19 1.431(12) . ?
C19 C20 1.470(12) . ?
C20 C21 1.309(14) . ?
C20 C25 1.359(13) . ?
C21 C22 1.41(2) . ?
C22 C23 1.29(2) . ?
C23 C24 1.37(2) . ?
C24 C25 1.49(2) . ?
C26 C27 1.415(12) . ?
C27 C28 1.363(13) . ?
C28 C29 1.380(12) . ?
C29 C30 1.367(11) . ?
C30 C31 1.476(11) . ?
C31 C32 1.490(11) . ?
C32 C33 1.367(11) . ?
C32 C37 1.392(12) . ?
C33 C34 1.433(13) . ?
C34 C35 1.371(15) . ?
C35 C36 1.348(15) . ?
C36 C37 1.384(13) . ?
C39 C40 1.385(11) . ?
C40 C41 1.384(14) . ?
C41 C42 1.338(11) . ?
C42 C43 1.417(10) . ?
C43 C44 1.474(10) . ?
C44 C45 1.462(12) . ?
C45 C50 1.369(13) . ?
C45 C46 1.378(13) . ?
C46 C47 1.428(14) . ?
C47 C48 1.367(15) . ?
C48 C49 1.372(14) . ?
C49 C50 1.403(13) . ?
P1 F3' 1.567(7) . ?
P1 F4 1.569(7) . ?
P1 F2' 1.570(7) . ?
P1 F5 1.572(6) . ?
P1 F4' 1.572(7) . ?
P1 F6 1.571(5) . ?
P1 F5' 1.572(7) . ?
P1 F3 1.572(6) . ?
P1 F2 1.573(7) . ?
P1 F1 1.580(5) . ?
P2 F7 1.559(7) . ?
P2 F8 1.561(7) . ?
P2 F10 1.564(7) . ?
P2 F11 1.567(7) . ?
P2 F9 1.569(7) . ?
P2 F12 1.577(7) . ?
P2' F11' 1.562(8) . ?
P2' F9' 1.562(8) . ?
P2' F12' 1.563(7) . ?
P2' F10' 1.563(7) . ?
P2' F7' 1.564(7) . ?
P2' F8' 1.565(7) . ?
O1 C51 1.628(10) . ?
C51 C52 1.33(2) . ?
O1' C51' 1.627(11) . ?
C51' C52' 1.33(2) . ?
O2 C53 1.624(11) . ?
O2 C53' 1.625(11) . ?
C54 C53 1.328(14) . ?
C53' C54' 1.33(2) . ?
O1W O1W 1.47(4) 7_576 ?
