#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012690.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_7012690
loop_
_publ_author_name
'Akkus, Nilgun'
'Campbell, John C.'
'Davidson, James'
'Henderson, David K.'
'Miller, Hamish A.'
'Parkin, Andrew'
'Parsons, Simon'
'Plieger, Paul G.'
'Swart, Ronald M.'
'Tasker, Peter A.'
'West, Lee C.'
_publ_section_title
;
 Exploiting supramolecular chemistry in metal recovery: novel
 zwitterionic extractants for nickel(ii) saltsBased on the presentation
 given at Dalton Discussion No. 5, 10?12th April 2003, Noordwijkerhout,
 The Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1932
_journal_paper_doi               10.1039/b300176h
_journal_year                    2003
_chemical_formula_moiety
'Ni CH3C (CH2NCHC6OH2(tBu)CH2C5NH11)3 SO4 . 5.'
_chemical_formula_sum            'C56 H94.5 N6 Ni O12.25 S'
_chemical_formula_weight         1138.65
_chemical_name_common            '[Ni(9)SO4]'
_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                 103.006(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4209(15)
_cell_length_b                   20.963(2)
_cell_length_c                   23.789(3)
_cell_measurement_reflns_used    742
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     6521.2(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1433
_diffrn_reflns_av_sigmaI/netI    0.1660
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26628
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2458
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8533
_refine_ls_number_restraints     772
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.1051
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1962P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.3368
_reflns_number_gt                4019
_reflns_number_total             8533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300176h.txt
_cod_data_source_block           6f-1
_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 
;
_cod_original_cell_volume        6521.2(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C56 H94.50 N6 Ni O12.25 S'
_cod_database_code               7012690
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 0.62244(9) 0.34215(6) 0.77299(5) 0.0362(5) Uani 1 1 d U . .
C1A C 0.6035(7) 0.2699(4) 0.6630(4) 0.036(2) Uani 1 1 d U . .
O1A O 0.6554(4) 0.3110(3) 0.6993(3) 0.0397(15) Uani 1 1 d U . .
C2A C 0.5384(7) 0.2224(5) 0.6783(4) 0.039(2) Uani 1 1 d U . .
C21A C 0.5148(7) 0.2197(5) 0.7350(4) 0.041(2) Uani 1 1 d U . .
H21A H 0.4853 0.1813 0.7450 0.049 Uiso 1 1 calc R . .
N2A N 0.5299(6) 0.2637(4) 0.7722(3) 0.0391(18) Uani 1 1 d U . .
C22A C 0.5013(7) 0.2505(5) 0.8281(4) 0.049(2) Uani 1 1 d U . .
H22A H 0.4830 0.2049 0.8296 0.058 Uiso 1 1 calc R . .
H22B H 0.4400 0.2760 0.8301 0.058 Uiso 1 1 calc R . .
C23 C 0.5866(8) 0.2661(5) 0.8804(4) 0.049(2) Uani 1 1 d U . .
C24 C 0.5680(9) 0.2305(6) 0.9319(4) 0.068(3) Uani 1 1 d U . .
H24A H 0.5647 0.1846 0.9237 0.101 Uiso 1 1 calc R . .
H24B H 0.5033 0.2446 0.9403 0.101 Uiso 1 1 calc R . .
H24C H 0.6241 0.2390 0.9654 0.101 Uiso 1 1 calc R . .
C3A C 0.4970(7) 0.1760(4) 0.6382(4) 0.041(2) Uani 1 1 d U . .
H3A H 0.4577 0.1432 0.6504 0.050 Uiso 1 1 calc R . .
C4A C 0.5084(8) 0.1738(4) 0.5817(4) 0.044(2) Uani 1 1 d U A .
C41A C 0.4634(8) 0.1241(5) 0.5381(5) 0.053(3) Uani 1 1 d U . .
C42A C 0.346(4) 0.130(2) 0.527(2) 0.076(16) Uiso 0.251(19) 1 d PU A 1
H42A H 0.3137 0.0993 0.4980 0.114 Uiso 0.251(19) 1 calc PR A 1
H42B H 0.3256 0.1736 0.5134 0.114 Uiso 0.251(19) 1 calc PR A 1
H42C H 0.3240 0.1225 0.5631 0.114 Uiso 0.251(19) 1 calc PR A 1
C43A C 0.498(5) 0.124(3) 0.486(3) 0.090(17) Uiso 0.251(19) 1 d PU A 1
H43A H 0.4628 0.0900 0.4604 0.135 Uiso 0.251(19) 1 calc PR A 1
H43B H 0.5722 0.1154 0.4946 0.135 Uiso 0.251(19) 1 calc PR A 1
H43C H 0.4844 0.1651 0.4667 0.135 Uiso 0.251(19) 1 calc PR A 1
C44A C 0.482(5) 0.056(2) 0.568(2) 0.077(16) Uiso 0.251(19) 1 d PU A 1
H44A H 0.4515 0.0231 0.5407 0.116 Uiso 0.251(19) 1 calc PR A 1
H44B H 0.4496 0.0552 0.6015 0.116 Uiso 0.251(19) 1 calc PR A 1
H44C H 0.5553 0.0486 0.5815 0.116 Uiso 0.251(19) 1 calc PR A 1
C45A C 0.3811(12) 0.1568(7) 0.4888(7) 0.064(5) Uiso 0.749(19) 1 d PU A 2
H45A H 0.3515 0.1248 0.4598 0.096 Uiso 0.749(19) 1 calc PR A 2
H45B H 0.4137 0.1905 0.4707 0.096 Uiso 0.749(19) 1 calc PR A 2
H45C H 0.3270 0.1754 0.5053 0.096 Uiso 0.749(19) 1 calc PR A 2
C46A C 0.5468(14) 0.0947(9) 0.5100(8) 0.078(6) Uiso 0.749(19) 1 d PU A 2
H46A H 0.5155 0.0627 0.4814 0.117 Uiso 0.749(19) 1 calc PR A 2
H46B H 0.5996 0.0744 0.5398 0.117 Uiso 0.749(19) 1 calc PR A 2
H46C H 0.5777 0.1284 0.4910 0.117 Uiso 0.749(19) 1 calc PR A 2
C47A C 0.4117(14) 0.0722(7) 0.5616(7) 0.062(5) Uiso 0.749(19) 1 d PU A 2
H47A H 0.3841 0.0416 0.5308 0.093 Uiso 0.749(19) 1 calc PR A 2
H47B H 0.3557 0.0897 0.5771 0.093 Uiso 0.749(19) 1 calc PR A 2
H47C H 0.4607 0.0505 0.5924 0.093 Uiso 0.749(19) 1 calc PR A 2
C5A C 0.5658(7) 0.2238(5) 0.5660(4) 0.045(2) Uani 1 1 d U . .
H5A H 0.5738 0.2254 0.5274 0.055 Uiso 1 1 calc R A .
C6A C 0.6132(7) 0.2727(4) 0.6051(4) 0.039(2) Uani 1 1 d U A .
C61A C 0.6620(7) 0.3282(4) 0.5841(4) 0.044(2) Uani 1 1 d U . .
H61A H 0.6528 0.3658 0.6076 0.053 Uiso 1 1 calc R A .
H61B H 0.6253 0.3371 0.5439 0.053 Uiso 1 1 calc R . .
N62A N 0.7758(6) 0.3216(4) 0.5853(3) 0.0437(19) Uani 1 1 d U A .
H62A H 0.7967 0.3602 0.5724 0.052 Uiso 1 1 calc R . .
C63A C 0.8366(7) 0.3120(5) 0.6446(4) 0.046(2) Uani 1 1 d U . .
H63A H 0.8144 0.2725 0.6610 0.055 Uiso 1 1 calc R A .
H63B H 0.8256 0.3483 0.6693 0.055 Uiso 1 1 calc R . .
C64A C 0.9511(7) 0.3072(5) 0.6440(5) 0.060(3) Uani 1 1 d U A .
H64A H 0.9753 0.3491 0.6333 0.072 Uiso 1 1 calc R . .
H64B H 0.9906 0.2965 0.6833 0.072 Uiso 1 1 calc R . .
C65A C 0.9704(8) 0.2583(5) 0.6030(5) 0.064(3) Uani 1 1 d U . .
H65A H 0.9562 0.2154 0.6168 0.077 Uiso 1 1 calc R A .
H65B H 1.0432 0.2597 0.6009 0.077 Uiso 1 1 calc R . .
C66A C 0.9048(9) 0.2692(5) 0.5446(5) 0.067(3) Uani 1 1 d U A .
H66A H 0.9170 0.2347 0.5186 0.081 Uiso 1 1 calc R . .
H66B H 0.9249 0.3100 0.5293 0.081 Uiso 1 1 calc R . .
C67A C 0.7941(8) 0.2715(5) 0.5440(4) 0.052(3) Uani 1 1 d U . .
H67A H 0.7712 0.2295 0.5553 0.063 Uiso 1 1 calc R A .
H67B H 0.7545 0.2816 0.5046 0.063 Uiso 1 1 calc R . .
C1B C 0.8331(8) 0.3992(5) 0.7846(4) 0.043(2) Uani 1 1 d U . .
O1B O 0.7326(5) 0.4100(3) 0.7751(3) 0.0454(16) Uani 1 1 d U . .
C2B C 0.8802(7) 0.3464(5) 0.8169(4) 0.046(2) Uani 1 1 d U . .
C21B C 0.8256(7) 0.2978(5) 0.8443(4) 0.046(2) Uani 1 1 d U . .
H21B H 0.8654 0.2704 0.8724 0.055 Uiso 1 1 calc R . .
N2B N 0.7299(6) 0.2908(4) 0.8327(3) 0.0415(19) Uani 1 1 d U . .
C22B C 0.6882(7) 0.2435(5) 0.8676(5) 0.054(3) Uani 1 1 d U . .
H22C H 0.7385 0.2364 0.9045 0.065 Uiso 1 1 calc R . .
H22D H 0.6774 0.2024 0.8466 0.065 Uiso 1 1 calc R . .
C3B C 0.9894(7) 0.3422(5) 0.8310(4) 0.047(2) Uani 1 1 d U . .
H3B H 1.0206 0.3082 0.8550 0.056 Uiso 1 1 calc R . .
C4B C 1.0503(8) 0.3847(5) 0.8118(5) 0.052(2) Uani 1 1 d U . .
C41B C 1.1674(8) 0.3809(6) 0.8304(5) 0.061(3) Uani 1 1 d U . .
C42B C 1.2129(9) 0.3751(6) 0.7761(5) 0.079(4) Uani 1 1 d U . .
H42D H 1.2877 0.3743 0.7879 0.119 Uiso 1 1 calc R . .
H42E H 1.1912 0.4117 0.7507 0.119 Uiso 1 1 calc R . .
H42F H 1.1886 0.3356 0.7555 0.119 Uiso 1 1 calc R . .
C43B C 1.2063(9) 0.4432(6) 0.8633(6) 0.093(4) Uani 1 1 d U . .
H43D H 1.2811 0.4424 0.8748 0.140 Uiso 1 1 calc R . .
H43E H 1.1780 0.4466 0.8977 0.140 Uiso 1 1 calc R . .
H43F H 1.1843 0.4800 0.8381 0.140 Uiso 1 1 calc R . .
C44B C 1.2049(8) 0.3253(6) 0.8680(5) 0.073(3) Uani 1 1 d U . .
H44D H 1.2798 0.3259 0.8787 0.110 Uiso 1 1 calc R . .
H44E H 1.1817 0.2857 0.8472 0.110 Uiso 1 1 calc R . .
H44F H 1.1779 0.3276 0.9030 0.110 Uiso 1 1 calc R . .
C5B C 0.9993(9) 0.4330(5) 0.7759(5) 0.058(3) Uani 1 1 d U . .
H5B H 1.0394 0.4628 0.7605 0.069 Uiso 1 1 calc R . .
C6B C 0.8942(8) 0.4398(5) 0.7613(4) 0.050(2) Uani 1 1 d U . .
C61B C 0.8423(9) 0.4888(5) 0.7193(6) 0.070(3) Uani 1 1 d U . .
H61C H 0.8944 0.5177 0.7096 0.084 Uiso 1 1 calc R . .
H61D H 0.8065 0.4674 0.6833 0.084 Uiso 1 1 calc R . .
N62B N 0.7672(7) 0.5271(4) 0.7428(4) 0.061(2) Uani 1 1 d U . .
H62B H 0.7242 0.4986 0.7558 0.073 Uiso 1 1 calc R . .
C63B C 0.8190(9) 0.5641(6) 0.7915(6) 0.078(4) Uani 1 1 d U . .
H63C H 0.8702 0.5920 0.7796 0.094 Uiso 1 1 calc R . .
H63D H 0.8560 0.5350 0.8219 0.094 Uiso 1 1 calc R . .
C64B C 0.7443(10) 0.6057(6) 0.8165(6) 0.093(4) Uani 1 1 d U . .
H64C H 0.6981 0.5779 0.8328 0.111 Uiso 1 1 calc R . .
H64D H 0.7831 0.6329 0.8479 0.111 Uiso 1 1 calc R . .
C65B C 0.6819(10) 0.6471(6) 0.7692(6) 0.092(4) Uani 1 1 d U . .
H65C H 0.6319 0.6722 0.7851 0.111 Uiso 1 1 calc R . .
H65D H 0.7278 0.6775 0.7557 0.111 Uiso 1 1 calc R . .
C66B C 0.6268(9) 0.6086(6) 0.7200(6) 0.080(4) Uani 1 1 d U . .
H66C H 0.5904 0.6371 0.6888 0.096 Uiso 1 1 calc R . .
H66D H 0.5755 0.5813 0.7323 0.096 Uiso 1 1 calc R . .
C67B C 0.7032(10) 0.5667(6) 0.6973(5) 0.074(3) Uani 1 1 d U . .
H67C H 0.6651 0.5385 0.6665 0.089 Uiso 1 1 calc R . .
H67D H 0.7481 0.5944 0.6801 0.089 Uiso 1 1 calc R . .
C1C C 0.4768(7) 0.4518(4) 0.7362(4) 0.039(2) Uani 1 1 d U . .
O1C O 0.5164(5) 0.3989(3) 0.7214(2) 0.0418(16) Uani 1 1 d U . .
C2C C 0.4772(7) 0.4699(4) 0.7933(4) 0.041(2) Uani 1 1 d U . .
C21C C 0.5170(7) 0.4274(5) 0.8430(4) 0.046(2) Uani 1 1 d U . .
H21C H 0.5017 0.4386 0.8788 0.055 Uiso 1 1 calc R . .
N2C N 0.5694(6) 0.3778(4) 0.8420(3) 0.0435(18) Uani 1 1 d U . .
C22C C 0.5899(8) 0.3363(5) 0.8939(4) 0.054(2) Uani 1 1 d U . .
H22E H 0.5388 0.3457 0.9170 0.065 Uiso 1 1 calc R . .
H22F H 0.6583 0.3469 0.9179 0.065 Uiso 1 1 calc R . .
C3C C 0.4266(7) 0.5268(5) 0.8046(5) 0.051(3) Uani 1 1 d U . .
H3C H 0.4288 0.5382 0.8435 0.061 Uiso 1 1 calc R . .
C4C C 0.3753(8) 0.5657(5) 0.7615(5) 0.058(3) Uani 1 1 d U . .
C41C C 0.3217(9) 0.6257(6) 0.7740(6) 0.074(3) Uani 1 1 d U . .
C42C C 0.2107(11) 0.6234(9) 0.7374(8) 0.151(7) Uani 1 1 d U . .
H42G H 0.1747 0.6625 0.7436 0.226 Uiso 1 1 calc R . .
H42H H 0.1753 0.5864 0.7489 0.226 Uiso 1 1 calc R . .
H42I H 0.2118 0.6198 0.6965 0.226 Uiso 1 1 calc R . .
C43C C 0.3828(12) 0.6837(6) 0.7581(7) 0.112(5) Uani 1 1 d U . .
H43G H 0.3482 0.7234 0.7643 0.168 Uiso 1 1 calc R . .
H43H H 0.3864 0.6806 0.7175 0.168 Uiso 1 1 calc R . .
H43I H 0.4521 0.6835 0.7825 0.168 Uiso 1 1 calc R . .
C44C C 0.3167(11) 0.6310(6) 0.8348(6) 0.097(4) Uani 1 1 d U . .
H44G H 0.2811 0.6704 0.8406 0.145 Uiso 1 1 calc R . .
H44H H 0.3862 0.6317 0.8590 0.145 Uiso 1 1 calc R . .
H44I H 0.2796 0.5943 0.8454 0.145 Uiso 1 1 calc R . .
C5C C 0.3743(8) 0.5469(5) 0.7048(5) 0.054(3) Uani 1 1 d U . .
H5C H 0.3385 0.5723 0.6737 0.065 Uiso 1 1 calc R . .
C6C C 0.4240(7) 0.4921(4) 0.6926(4) 0.044(2) Uani 1 1 d U . .
C61C C 0.4164(8) 0.4726(4) 0.6311(4) 0.047(2) Uani 1 1 d U . .
H61E H 0.3695 0.5018 0.6051 0.057 Uiso 1 1 calc R . .
H61F H 0.4846 0.4755 0.6219 0.057 Uiso 1 1 calc R . .
N62C N 0.3775(6) 0.4058(4) 0.6218(3) 0.0451(19) Uani 1 1 d U . .
H62C H 0.4225 0.3809 0.6484 0.054 Uiso 1 1 calc R . .
C63C C 0.2766(8) 0.3984(5) 0.6362(5) 0.058(3) Uani 1 1 d U . .
H63E H 0.2250 0.4242 0.6093 0.070 Uiso 1 1 calc R . .
H63F H 0.2801 0.4141 0.6759 0.070 Uiso 1 1 calc R . .
C64C C 0.2447(9) 0.3275(6) 0.6318(5) 0.078(3) Uani 1 1 d U . .
H64E H 0.2942 0.3025 0.6606 0.093 Uiso 1 1 calc R . .
H64F H 0.1765 0.3231 0.6408 0.093 Uiso 1 1 calc R . .
C65C C 0.2409(9) 0.3014(6) 0.5728(5) 0.072(3) Uani 1 1 d U . .
H65E H 0.2257 0.2552 0.5718 0.086 Uiso 1 1 calc R . .
H65F H 0.1864 0.3231 0.5441 0.086 Uiso 1 1 calc R . .
C66C C 0.3423(8) 0.3126(5) 0.5585(5) 0.056(3) Uani 1 1 d U . .
H66E H 0.3379 0.2985 0.5183 0.067 Uiso 1 1 calc R . .
H66F H 0.3935 0.2852 0.5839 0.067 Uiso 1 1 calc R . .
C67C C 0.3806(9) 0.3799(5) 0.5643(4) 0.055(3) Uani 1 1 d U . .
H67E H 0.4517 0.3811 0.5590 0.065 Uiso 1 1 calc R . .
H67F H 0.3377 0.4066 0.5339 0.065 Uiso 1 1 calc R . .
S1S S 0.8167(13) 0.5019(7) 0.5470(6) 0.075(4) Uani 0.357(14) 1 d PDU B 1
O1S O 0.797(3) 0.553(2) 0.5844(17) 0.143(13) Uani 0.357(14) 1 d PDU B 1
O2S O 0.734(3) 0.4809(19) 0.4980(17) 0.134(14) Uani 0.357(14) 1 d PDU B 1
O3S O 0.887(2) 0.5403(15) 0.5208(14) 0.130(11) Uani 0.357(14) 1 d PDU B 1
O4S O 0.849(5) 0.4438(18) 0.581(2) 0.132(17) Uani 0.357(14) 1 d PDU B 1
S1S' S 0.7632(6) 0.4821(3) 0.5276(3) 0.0492(19) Uani 0.643(14) 1 d PDU B 2
O1S' O 0.7449(13) 0.5384(7) 0.5604(7) 0.081(5) Uani 0.643(14) 1 d PDU B 2
O2S' O 0.6690(10) 0.4487(6) 0.5020(6) 0.082(5) Uani 0.643(14) 1 d PDU B 2
O3S' O 0.8118(9) 0.5044(6) 0.4802(5) 0.059(4) Uani 0.643(14) 1 d PDU B 2
O4S' O 0.8385(16) 0.4371(7) 0.5625(9) 0.057(4) Uani 0.643(14) 1 d PDU B 2
O1W O 0.5000 0.5000 1.0000 0.113(9) Uiso 0.50 2 d SP . .
O2W O 0.9244(11) 0.5933(7) 0.6422(6) 0.060(4) Uiso 0.50 1 d P . .
O3W O 0.4539(10) 0.4200(6) 0.4410(6) 0.055(4) Uiso 0.50 1 d P . .
O4W O 0.9660(9) 0.5908(5) 0.4738(6) 0.147(5) Uani 1 1 d . . .
O5W O 0.9088(7) 0.4153(5) 0.4201(5) 0.116(4) Uani 1 1 d . . .
O6W O 1.0319(8) 0.2037(4) 0.9245(4) 0.110(3) Uani 1 1 d . . .
O7W O 0.7168(7) 0.3628(5) 0.4251(4) 0.111(3) Uani 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'
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'
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
O1A Ni1 O1C 85.7(2) . . ?
O1A Ni1 O1B 87.0(3) . . ?
O1C Ni1 O1B 90.7(3) . . ?
O1A Ni1 N2A 89.0(3) . . ?
O1C Ni1 N2A 97.0(3) . . ?
O1B Ni1 N2A 171.0(3) . . ?
O1A Ni1 N2C 172.2(3) . . ?
O1C Ni1 N2C 87.1(3) . . ?
O1B Ni1 N2C 96.1(3) . . ?
N2A Ni1 N2C 88.9(3) . . ?
O1A Ni1 N2B 99.9(3) . . ?
O1C Ni1 N2B 174.0(3) . . ?
O1B Ni1 N2B 87.5(3) . . ?
N2A Ni1 N2B 85.2(3) . . ?
N2C Ni1 N2B 87.4(3) . . ?
O1A C1A C6A 117.7(9) . . ?
O1A C1A C2A 124.0(9) . . ?
C6A C1A C2A 118.3(9) . . ?
C1A O1A Ni1 127.0(6) . . ?
C3A C2A C1A 119.2(9) . . ?
C3A C2A C21A 118.2(9) . . ?
C1A C2A C21A 122.6(9) . . ?
N2A C21A C2A 125.9(9) . . ?
C21A N2A C22A 117.2(8) . . ?
C21A N2A Ni1 126.3(7) . . ?
C22A N2A Ni1 114.6(6) . . ?
N2A C22A C23 113.0(8) . . ?
C24 C23 C22C 108.3(9) . . ?
C24 C23 C22A 109.1(9) . . ?
C22C C23 C22A 111.4(8) . . ?
C24 C23 C22B 109.0(8) . . ?
C22C C23 C22B 111.0(9) . . ?
C22A C23 C22B 108.1(8) . . ?
C4A C3A C2A 125.1(9) . . ?
C3A C4A C5A 114.8(9) . . ?
C3A C4A C41A 125.3(9) . . ?
C5A C4A C41A 119.9(9) . . ?
C43A C41A C47A 127(2) . . ?
C43A C41A C4A 117(2) . . ?
C47A C41A C4A 113.9(10) . . ?
C43A C41A C42A 112(3) . . ?
C47A C41A C42A 65(2) . . ?
C4A C41A C42A 107(2) . . ?
C43A C41A C46A 38(2) . . ?
C47A C41A C46A 108.5(11) . . ?
C4A C41A C46A 110.8(10) . . ?
C42A C41A C46A 140(2) . . ?
C43A C41A C44A 110(3) . . ?
C47A C41A C44A 37(2) . . ?
C4A C41A C44A 108(2) . . ?
C42A C41A C44A 102(3) . . ?
C46A C41A C44A 78(2) . . ?
C43A C41A C45A 71(3) . . ?
C47A C41A C45A 107.1(11) . . ?
C4A C41A C45A 108.6(9) . . ?
C42A C41A C45A 47(2) . . ?
C46A C41A C45A 107.6(11) . . ?
C44A C41A C45A 138(2) . . ?
C4A C5A C6A 123.6(9) . . ?
C1A C6A C5A 118.6(9) . . ?
C1A C6A C61A 120.5(9) . . ?
C5A C6A C61A 120.6(9) . . ?
C6A C61A N62A 116.1(7) . . ?
C63A N62A C67A 113.3(8) . . ?
C63A N62A C61A 111.4(7) . . ?
C67A N62A C61A 111.3(7) . . ?
N62A C63A C64A 109.7(9) . . ?
C65A C64A C63A 112.0(9) . . ?
C64A C65A C66A 110.8(10) . . ?
C65A C66A C67A 113.4(9) . . ?
C66A C67A N62A 109.2(9) . . ?
O1B C1B C6B 119.7(9) . . ?
O1B C1B C2B 122.4(9) . . ?
C6B C1B C2B 117.8(10) . . ?
C1B O1B Ni1 125.7(6) . . ?
C1B C2B C3B 119.1(9) . . ?
C1B C2B C21B 124.8(9) . . ?
C3B C2B C21B 115.7(9) . . ?
N2B C21B C2B 124.1(9) . . ?
C21B N2B C22B 116.7(8) . . ?
C21B N2B Ni1 127.3(7) . . ?
C22B N2B Ni1 115.9(6) . . ?
N2B C22B C23 111.6(8) . . ?
C4B C3B C2B 122.9(10) . . ?
C3B C4B C5B 115.6(10) . . ?
C3B C4B C41B 121.7(10) . . ?
C5B C4B C41B 122.6(10) . . ?
C44B C41B C4B 113.4(9) . . ?
C44B C41B C42B 107.2(10) . . ?
C4B C41B C42B 109.5(9) . . ?
C44B C41B C43B 109.1(10) . . ?
C4B C41B C43B 108.0(9) . . ?
C42B C41B C43B 109.6(10) . . ?
C6B C5B C4B 124.0(10) . . ?
C1B C6B C5B 120.0(10) . . ?
C1B C6B C61B 117.6(10) . . ?
C5B C6B C61B 122.4(10) . . ?
N62B C61B C6B 111.8(10) . . ?
C63B N62B C67B 112.6(9) . . ?
C63B N62B C61B 110.3(9) . . ?
C67B N62B C61B 111.0(9) . . ?
N62B C63B C64B 112.1(10) . . ?
C65B C64B C63B 109.7(12) . . ?
C66B C65B C64B 111.7(10) . . ?
C65B C66B C67B 109.7(11) . . ?
N62B C67B C66B 112.8(11) . . ?
O1C C1C C6C 118.6(9) . . ?
O1C C1C C2C 124.9(8) . . ?
C6C C1C C2C 116.3(9) . . ?
C1C O1C Ni1 127.0(6) . . ?
C1C C2C C3C 120.5(9) . . ?
C1C C2C C21C 122.0(9) . . ?
C3C C2C C21C 117.0(9) . . ?
N2C C21C C2C 125.8(9) . . ?
C21C N2C C22C 117.9(9) . . ?
C21C N2C Ni1 127.3(7) . . ?
C22C N2C Ni1 114.5(6) . . ?
N2C C22C C23 113.8(8) . . ?
C4C C3C C2C 122.5(10) . . ?
C3C C4C C5C 116.6(10) . . ?
C3C C4C C41C 122.0(11) . . ?
C5C C4C C41C 121.4(10) . . ?
C44C C41C C4C 112.7(11) . . ?
C44C C41C C42C 107.8(12) . . ?
C4C C41C C42C 107.6(10) . . ?
C44C C41C C43C 108.9(11) . . ?
C4C C41C C43C 107.6(10) . . ?
C42C C41C C43C 112.3(13) . . ?
C6C C5C C4C 122.1(10) . . ?
C5C C6C C1C 122.0(10) . . ?
C5C C6C C61C 119.9(9) . . ?
C1C C6C C61C 118.0(9) . . ?
N62C C61C C6C 110.2(8) . . ?
C63C N62C C67C 113.2(8) . . ?
C63C N62C C61C 111.8(8) . . ?
C67C N62C C61C 113.5(8) . . ?
N62C C63C C64C 109.8(9) . . ?
C65C C64C C63C 111.5(11) . . ?
C66C C65C C64C 108.4(9) . . ?
C65C C66C C67C 116.0(10) . . ?
N62C C67C C66C 110.5(9) . . ?
O1S S1S O3S 94(3) . . ?
O1S S1S O4S 110(3) . . ?
O3S S1S O4S 123(3) . . ?
O1S S1S O2S 120(3) . . ?
O3S S1S O2S 105(3) . . ?
O4S S1S O2S 105(3) . . ?
O2S' S1S' O1S' 112.1(10) . . ?
O2S' S1S' O4S' 110.2(10) . . ?
O1S' S1S' O4S' 112.7(11) . . ?
O2S' S1S' O3S' 108.7(8) . . ?
O1S' S1S' O3S' 107.6(10) . . ?
O4S' S1S' O3S' 105.2(10) . . ?
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 O1A 2.010(6) . ?
Ni1 O1C 2.039(6) . ?
Ni1 O1B 2.044(6) . ?
Ni1 N2A 2.059(8) . ?
Ni1 N2C 2.069(8) . ?
Ni1 N2B 2.081(7) . ?
C1A O1A 1.306(10) . ?
C1A C6A 1.413(13) . ?
C1A C2A 1.424(13) . ?
C2A C3A 1.389(12) . ?
C2A C21A 1.454(13) . ?
C21A N2A 1.262(11) . ?
N2A C22A 1.491(11) . ?
C22A C23 1.524(13) . ?
C23 C24 1.504(13) . ?
C23 C22C 1.505(14) . ?
C23 C22B 1.537(14) . ?
C3A C4A 1.389(13) . ?
C4A C5A 1.400(13) . ?
C4A C41A 1.496(13) . ?
C41A C43A 1.43(6) . ?
C41A C47A 1.467(18) . ?
C41A C42A 1.54(5) . ?
C41A C46A 1.56(2) . ?
C41A C44A 1.59(5) . ?
C41A C45A 1.575(17) . ?
C5A C6A 1.434(13) . ?
C6A C61A 1.478(13) . ?
C61A N62A 1.526(12) . ?
N62A C63A 1.478(11) . ?
N62A C67A 1.496(12) . ?
C63A C64A 1.543(13) . ?
C64A C65A 1.479(15) . ?
C65A C66A 1.485(15) . ?
C66A C67A 1.483(15) . ?
C1B O1B 1.336(11) . ?
C1B C6B 1.382(13) . ?
C1B C2B 1.413(13) . ?
C2B C3B 1.431(13) . ?
C2B C21B 1.489(14) . ?
C21B N2B 1.259(11) . ?
N2B C22B 1.482(12) . ?
C3B C4B 1.355(14) . ?
C4B C5B 1.401(14) . ?
C4B C41B 1.537(15) . ?
C41B C44B 1.488(15) . ?
C41B C42B 1.551(15) . ?
C41B C43B 1.551(15) . ?
C5B C6B 1.382(14) . ?
C6B C61B 1.492(15) . ?
C61B N62B 1.492(14) . ?
N62B C63B 1.438(13) . ?
N62B C67B 1.476(14) . ?
C63B C64B 1.545(17) . ?
C64B C65B 1.516(17) . ?
C65B C66B 1.478(16) . ?
C66B C67B 1.538(16) . ?
C1C O1C 1.312(10) . ?
C1C C6C 1.401(12) . ?
C1C C2C 1.408(13) . ?
C2C C3C 1.428(13) . ?
C2C C21C 1.480(13) . ?
C21C N2C 1.259(12) . ?
N2C C22C 1.485(12) . ?
C3C C4C 1.368(14) . ?
C4C C5C 1.403(15) . ?
C4C C41C 1.512(15) . ?
C41C C44C 1.467(17) . ?
C41C C42C 1.548(17) . ?
C41C C43C 1.559(18) . ?
C5C C6C 1.391(13) . ?
C6C C61C 1.500(13) . ?
C61C N62C 1.493(12) . ?
N62C C63C 1.478(12) . ?
N62C C67C 1.482(12) . ?
C63C C64C 1.545(15) . ?
C64C C65C 1.497(15) . ?
C65C C66C 1.493(15) . ?
C66C C67C 1.496(14) . ?
S1S O1S 1.449(18) . ?
S1S O3S 1.477(17) . ?
S1S O4S 1.478(15) . ?
S1S O2S 1.483(10) . ?
S1S' O2S' 1.453(12) . ?
S1S' O1S' 1.466(11) . ?
S1S' O4S' 1.491(13) . ?
S1S' O3S' 1.498(11) . ?
