#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:30:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180042 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/36/7033613.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_7033613
loop_
_publ_author_name
'Davis, Kimberley J.'
'Richardson, Christopher'
'Beck, Jennifer L.'
'Knowles, Brett M.'
'Guédin, Aurore'
'Mergny, Jean-Louis'
'Willis, Anthony C.'
'Ralph, Stephen F.'
_publ_section_title
;
 Synthesis and characterisation of nickel Schiff base complexes containing
 the meso-1,2-diphenylethylenediamine moiety: selective interactions with
 a tetramolecular DNA quadruplex.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3136
_journal_page_last               3150
_journal_paper_doi               10.1039/c4dt02926g
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C42 H48 N4 Ni O4, C2 H6 O S'
_chemical_formula_sum            'C44 H54 N4 Ni O5 S'
_chemical_formula_weight         809.71
_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
_audit_creation_date             12-09-14
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2014-08-01 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.4699(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.9069(3)
_cell_length_b                   15.0731(2)
_cell_length_c                   20.8035(2)
_cell_measurement_reflns_used    53359
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     8148.40(17)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89506
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.564
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9323
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0138235
_refine_ls_shift/su_mean         0.0008230
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² +12.69P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1121
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1121
_reflns_limit_h_max              33
_reflns_limit_h_min              -41
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                7886
_reflns_number_total             9323
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.51
_oxford_diffrn_Wilson_scale      17.22
_oxford_refine_ls_r_factor_ref   0.0497
_oxford_refine_ls_scale          0.2764(2)
_oxford_reflns_number_all        9323
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title '9131637 ral1108aslow'
_cod_data_source_file            c4dt02926g2.cif
_cod_data_source_block           ral1108a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033613--7033615.cif.
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               7033613
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, NI(1,U'S) S(1,OCC,U'S) UNTIL S(2) 
CONT O(1,U'S) UNTIL O(4) N(1,U'S) UNTIL C(42) 
CONT O(101,U'S,OCC) C(102,U'S,OCC) UNTIL C(202) O(203,U'S,OCC) 
EQUIV S(1,OCC) S(2,OCC) O(101,OCC) C(102,OCC) UNTIL C(202) O(203,OCC) 
WEIGHT -1 S(2,OCC) C(201,OCC) UNTIL C(202) O(203,OCC) 
RIDE C ( 2,X'S) H( 21,X'S) 
RIDE C ( 4,X'S) H( 41,X'S) 
RIDE C ( 5,X'S) H( 51,X'S) 
RIDE C ( 7,X'S) H( 71,X'S) 
RIDE C ( 8,X'S) H( 81,X'S) 
RIDE C ( 9,X'S) H( 91,X'S) 
RIDE C ( 10,X'S) H( 101,X'S) 
RIDE C ( 12,X'S) H( 121,X'S) 
RIDE C ( 13,X'S) H( 131,X'S) 
RIDE C ( 15,X'S) H( 151,X'S) 
RIDE C ( 18,X'S) H( 181,X'S) 
RIDE C ( 19,X'S) H( 191,X'S) 
RIDE C ( 20,X'S) H( 201,X'S) 
RIDE C ( 21,X'S) H( 211,X'S) 
RIDE C ( 22,X'S) H( 221,X'S) 
RIDE C ( 24,X'S) H( 241,X'S) 
RIDE C ( 25,X'S) H( 251,X'S) 
RIDE C ( 26,X'S) H( 261,X'S) 
RIDE C ( 27,X'S) H( 271,X'S) 
RIDE C ( 28,X'S) H( 281,X'S) 
RIDE C ( 29,X'S) H( 291,X'S) H( 292,X'S) 
RIDE C ( 30,X'S) H( 301,X'S) H( 302,X'S) 
RIDE C ( 31,X'S) H( 311,X'S) H( 312,X'S) 
RIDE C ( 32,X'S) H( 321,X'S) H( 322,X'S) 
RIDE C ( 33,X'S) H( 331,X'S) H( 332,X'S) 
RIDE C ( 34,X'S) H( 341,X'S) H( 342,X'S) 
RIDE C ( 35,X'S) H( 351,X'S) H( 352,X'S) 
RIDE C ( 36,X'S) H( 361,X'S) H( 362,X'S) 
RIDE C ( 37,X'S) H( 371,X'S) H( 372,X'S) 
RIDE C ( 38,X'S) H( 381,X'S) H( 382,X'S) 
RIDE C ( 39,X'S) H( 391,X'S) H( 392,X'S) 
RIDE C ( 40,X'S) H( 401,X'S) H( 402,X'S) 
RIDE C ( 41,X'S) H( 411,X'S) H( 412,X'S) 
RIDE C ( 42,X'S) H( 421,X'S) H( 422,X'S) 
RIDE C(102,X'S) H(1021,X'S) H(1022,X'S) H(1023,X'S) 
RIDE C(103,X'S) H(1031,X'S) H(1032,X'S) H(1033,X'S) 
RIDE C(201,X'S) H(2011,X'S) H(2012,X'S) H(2013,X'S) 
RIDE C(202,X'S) H(2021,X'S) H(2022,X'S) H(2023,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM 
DIST 1.70, .02 = S(1) TO O(101) 
DIST 1.80, .02 = S(1) TO C(102), S(1) TO C(103) 
ANGLE 100, 2. = C(102) TO S(1) TO C(103) 
ANGLE 103, 2. = O(101) TO S(1) TO C(102), O(101) TO S(1) TO C(103) 
REM 
DIST 1.70, .02 = S(2) TO O(203) 
DIST 1.80, .02 = S(2) TO C(202), S(2) TO C(201) 
ANGLE 100, 2. = C(202) TO S(2) TO C(201) 
ANGLE 103, 2. = C(201) TO S(2) TO O(203), C(202) TO S(2) TO O(203) 
REM 
VIBR 0.0, .01 = S(1) TO O(101), S(1) TO C(102) 
VIBR 0.0, .01 = S(2) TO C(201), S(2) TO C(202), S(2) TO O(203) 
U(IJ) 0.0, .02 = O(101) TO C(201), C(102) TO C(202) 
U(IJ) 0.0, .005 =  C(103) TO O(203) 
U(IJ) 0.0, .03 = S(1) TO C(103) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.297237(9) 0.289308(16) 0.483093(13) 0.0286 1.0000 Uani . . .
S1 S 0.45819(8) 0.37777(18) 0.63513(14) 0.0871 0.489(3) Uani D U P
S2 S 0.49338(8) 0.32366(19) 0.6277(2) 0.1339 0.511(3) Uani D U P
O1 O 0.34837(5) 0.22510(9) 0.56834(8) 0.0337 1.0000 Uani . . .
O2 O 0.33194(5) 0.38495(9) 0.54782(8) 0.0375 1.0000 Uani . . .
O3 O 0.43969(5) -0.02377(9) 0.73205(8) 0.0357 1.0000 Uani . . .
O4 O 0.37012(6) 0.68238(10) 0.63998(9) 0.0411 1.0000 Uani . . .
N1 N 0.26119(6) 0.19117(11) 0.42207(9) 0.0295 1.0000 Uani . . .
N2 N 0.24847(6) 0.35760(11) 0.39869(9) 0.0304 1.0000 Uani . . .
N3 N 0.43148(6) -0.00845(12) 0.87172(9) 0.0343 1.0000 Uani . . .
N4 N 0.49021(7) 0.71351(12) 0.83754(11) 0.0412 1.0000 Uani . . .
C1 C 0.35269(7) 0.13879(12) 0.57667(11) 0.0291 1.0000 Uani . . .
C2 C 0.39450(7) 0.10528(13) 0.65017(11) 0.0326 1.0000 Uani . . .
C3 C 0.40087(7) 0.01494(13) 0.66288(11) 0.0317 1.0000 Uani . . .
C4 C 0.36664(8) -0.04547(14) 0.60319(12) 0.0361 1.0000 Uani . . .
C5 C 0.32607(8) -0.01330(13) 0.53241(12) 0.0348 1.0000 Uani . . .
C6 C 0.31755(7) 0.07881(13) 0.51712(11) 0.0302 1.0000 Uani . . .
C7 C 0.27273(7) 0.10854(13) 0.44356(11) 0.0312 1.0000 Uani . . .
C8 C 0.20960(7) 0.21371(13) 0.34901(11) 0.0309 1.0000 Uani . . .
C9 C 0.21391(7) 0.30793(13) 0.32416(10) 0.0311 1.0000 Uani . . .
C10 C 0.24389(7) 0.44346(13) 0.39695(11) 0.0325 1.0000 Uani . . .
C11 C 0.27698(7) 0.50197(13) 0.46049(11) 0.0313 1.0000 Uani . . .
C12 C 0.26773(8) 0.59448(14) 0.45173(12) 0.0373 1.0000 Uani . . .
C13 C 0.29861(8) 0.65254(14) 0.51131(12) 0.0390 1.0000 Uani . . .
C14 C 0.34144(8) 0.61952(13) 0.58371(12) 0.0345 1.0000 Uani . . .
C15 C 0.35186(8) 0.53014(14) 0.59477(11) 0.0360 1.0000 Uani . . .
C16 C 0.32001(7) 0.46906(13) 0.53364(11) 0.0315 1.0000 Uani . . .
C17 C 0.18654(7) 0.14622(13) 0.28317(11) 0.0341 1.0000 Uani . . .
C18 C 0.21375(9) 0.11058(15) 0.25606(13) 0.0440 1.0000 Uani . . .
C19 C 0.19005(12) 0.05192(17) 0.19318(15) 0.0590 1.0000 Uani . . .
C20 C 0.13916(13) 0.02876(18) 0.15700(16) 0.0709 1.0000 Uani . . .
C21 C 0.11223(11) 0.06300(19) 0.18342(17) 0.0668 1.0000 Uani . . .
C22 C 0.13550(8) 0.12135(16) 0.24658(14) 0.0480 1.0000 Uani . . .
C23 C 0.23254(7) 0.31380(13) 0.27173(11) 0.0318 1.0000 Uani . . .
C24 C 0.28414(8) 0.32070(15) 0.30130(13) 0.0390 1.0000 Uani . . .
C25 C 0.29907(10) 0.32532(16) 0.25056(15) 0.0474 1.0000 Uani . . .
C26 C 0.26270(11) 0.32309(18) 0.16974(15) 0.0529 1.0000 Uani . . .
C27 C 0.21140(11) 0.31619(19) 0.13978(14) 0.0544 1.0000 Uani . . .
C28 C 0.19642(9) 0.31238(16) 0.19025(12) 0.0429 1.0000 Uani . . .
C29 C 0.47102(7) 0.03094(14) 0.80120(11) 0.0360 1.0000 Uani . . .
C30 C 0.44485(8) 0.06269(14) 0.83865(12) 0.0363 1.0000 Uani . . .
C31 C 0.38209(9) -0.04856(18) 0.81043(13) 0.0477 1.0000 Uani . . .
C32 C 0.36814(11) -0.12417(19) 0.84200(16) 0.0561 1.0000 Uani . . .
C33 C 0.36655(10) -0.0938(2) 0.91005(15) 0.0541 1.0000 Uani . . .
C34 C 0.41672(9) -0.0478(2) 0.97201(14) 0.0532 1.0000 Uani . . .
C35 C 0.42877(8) 0.02549(16) 0.93529(12) 0.0429 1.0000 Uani . . .
C36 C 0.41672(9) 0.65278(15) 0.71224(12) 0.0427 1.0000 Uani . . .
C37 C 0.44041(9) 0.73355(14) 0.76437(13) 0.0411 1.0000 Uani . . .
C38 C 0.51770(9) 0.79578(14) 0.87753(13) 0.0423 1.0000 Uani . . .
C39 C 0.57081(10) 0.77713(17) 0.95126(15) 0.0515 1.0000 Uani . . .
C40 C 0.56796(12) 0.71832(19) 1.00759(15) 0.0654 1.0000 Uani . . .
C41 C 0.53723(14) 0.6353(2) 0.96457(16) 0.0795 1.0000 Uani . . .
C42 C 0.48490(11) 0.65893(18) 0.89042(14) 0.0621 1.0000 Uani . . .
O101 O 0.5035(4) 0.4377(6) 0.6666(7) 0.1446 0.489(3) Uani D U P
C102 C 0.4279(3) 0.3820(5) 0.5332(4) 0.0875 0.489(3) Uani D U P
C103 C 0.4713(3) 0.2830(5) 0.6430(6) 0.1116 0.489(3) Uani D U P
C201 C 0.4758(8) 0.4237(11) 0.6584(13) 0.2544 0.511(3) Uani D U P
C202 C 0.4395(3) 0.2875(6) 0.5423(5) 0.1101 0.511(3) Uani D U P
O203 O 0.5087(2) 0.2520(4) 0.6873(4) 0.1313 0.511(3) Uani D U P
H21 H 0.4170 0.1456 0.6897 0.0380 1.0000 Uiso R . .
H41 H 0.3720 -0.1069 0.6131 0.0425 1.0000 Uiso R . .
H51 H 0.3025 -0.0532 0.4925 0.0411 1.0000 Uiso R . .
H71 H 0.2491 0.0636 0.4067 0.0354 1.0000 Uiso R . .
H81 H 0.1867 0.2181 0.3657 0.0353 1.0000 Uiso R . .
H91 H 0.1796 0.3344 0.2951 0.0353 1.0000 Uiso R . .
H101 H 0.2161 0.4699 0.3480 0.0378 1.0000 Uiso R . .
H121 H 0.2389 0.6156 0.4018 0.0446 1.0000 Uiso R . .
H131 H 0.2921 0.7141 0.5050 0.0462 1.0000 Uiso R . .
H151 H 0.3802 0.5083 0.6435 0.0423 1.0000 Uiso R . .
H181 H 0.2482 0.1263 0.2808 0.0519 1.0000 Uiso R . .
H191 H 0.2094 0.0291 0.1762 0.0700 1.0000 Uiso R . .
H201 H 0.1230 -0.0107 0.1144 0.0835 1.0000 Uiso R . .
H211 H 0.0781 0.0467 0.1591 0.0793 1.0000 Uiso R . .
H221 H 0.1170 0.1441 0.2649 0.0563 1.0000 Uiso R . .
H241 H 0.3085 0.3222 0.3554 0.0463 1.0000 Uiso R . .
H251 H 0.3341 0.3299 0.2720 0.0559 1.0000 Uiso R . .
H261 H 0.2730 0.3259 0.1360 0.0622 1.0000 Uiso R . .
H271 H 0.1863 0.3143 0.0844 0.0645 1.0000 Uiso R . .
H281 H 0.1609 0.3080 0.1699 0.0502 1.0000 Uiso R . .
H291 H 0.5007 -0.0067 0.8402 0.0422 1.0000 Uiso R . .
H292 H 0.4838 0.0821 0.7888 0.0420 1.0000 Uiso R . .
H301 H 0.4693 0.1029 0.8818 0.0433 1.0000 Uiso R . .
H302 H 0.4137 0.0985 0.8003 0.0427 1.0000 Uiso R . .
H311 H 0.3540 -0.0021 0.7880 0.0559 1.0000 Uiso R . .
H312 H 0.3839 -0.0701 0.7682 0.0562 1.0000 Uiso R . .
H321 H 0.3939 -0.1710 0.8616 0.0667 1.0000 Uiso R . .
H322 H 0.3339 -0.1482 0.7987 0.0670 1.0000 Uiso R . .
H331 H 0.3606 -0.1441 0.9336 0.0639 1.0000 Uiso R . .
H332 H 0.3384 -0.0501 0.8902 0.0641 1.0000 Uiso R . .
H341 H 0.4146 -0.0227 1.0147 0.0631 1.0000 Uiso R . .
H342 H 0.4444 -0.0924 0.9961 0.0629 1.0000 Uiso R . .
H351 H 0.4615 0.0532 0.9753 0.0502 1.0000 Uiso R . .
H352 H 0.4018 0.0719 0.9143 0.0502 1.0000 Uiso R . .
H361 H 0.4405 0.6278 0.7021 0.0499 1.0000 Uiso R . .
H362 H 0.4086 0.6081 0.7374 0.0498 1.0000 Uiso R . .
H371 H 0.4456 0.7782 0.7356 0.0480 1.0000 Uiso R . .
H372 H 0.4168 0.7571 0.7751 0.0476 1.0000 Uiso R . .
H381 H 0.4976 0.8290 0.8914 0.0498 1.0000 Uiso R . .
H382 H 0.5209 0.8308 0.8408 0.0499 1.0000 Uiso R . .
H391 H 0.5878 0.8340 0.9761 0.0606 1.0000 Uiso R . .
H392 H 0.5906 0.7470 0.9365 0.0606 1.0000 Uiso R . .
H401 H 0.6027 0.7022 1.0516 0.0780 1.0000 Uiso R . .
H402 H 0.5514 0.7508 1.0273 0.0780 1.0000 Uiso R . .
H411 H 0.5327 0.6000 0.9980 0.0941 1.0000 Uiso R . .
H412 H 0.5562 0.6012 0.9492 0.0941 1.0000 Uiso R . .
H421 H 0.4649 0.6906 0.9052 0.0738 1.0000 Uiso R . .
H422 H 0.4665 0.6052 0.8628 0.0738 1.0000 Uiso R . .
H1021 H 0.3981 0.3455 0.5073 0.1048 0.489 Uiso R . .
H1022 H 0.4510 0.3614 0.5215 0.1048 0.489 Uiso R . .
H1023 H 0.4183 0.4415 0.5154 0.1048 0.489 Uiso R . .
H1031 H 0.4411 0.2485 0.6220 0.1339 0.489 Uiso R . .
H1032 H 0.4956 0.2689 0.6972 0.1339 0.489 Uiso R . .
H1033 H 0.4857 0.2705 0.6148 0.1339 0.489 Uiso R . .
H2011 H 0.4660 0.4697 0.6210 0.3056 0.511 Uiso R . .
H2012 H 0.5045 0.4425 0.7087 0.3056 0.511 Uiso R . .
H2013 H 0.4479 0.4103 0.6613 0.3056 0.511 Uiso R . .
H2021 H 0.4282 0.3310 0.5024 0.1325 0.511 Uiso R . .
H2022 H 0.4467 0.2337 0.5266 0.1325 0.511 Uiso R . .
H2023 H 0.4132 0.2773 0.5499 0.1325 0.511 Uiso R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 5 5 0.090
5 -5 -5 0.080
3 3 -3 0.090
-3 -3 3 0.050
1 0 0 0.210
-1 0 0 0.170
1 0 -1 0.130
-1 0 1 0.090
4 -4 4 0.130
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 . Ni1 O2 83.47(6) yes
O1 . Ni1 N1 95.23(6) yes
O2 . Ni1 N1 176.48(7) yes
O1 . Ni1 N2 177.18(7) yes
O2 . Ni1 N2 94.39(7) yes
N1 . Ni1 N2 87.01(7) yes
Ni1 4_556 Ni1 O1 90.74(5) yes
Ni1 4_556 Ni1 O2 108.99(5) yes
Ni1 4_556 Ni1 N1 67.70(5) yes
Ni1 4_556 Ni1 N2 91.70(5) yes
O101 . S1 C102 102.8(5) yes
O101 . S1 C103 113.4(5) yes
C102 . S1 C103 95.2(5) yes
C201 . S2 C202 107.4(7) yes
C201 . S2 O203 108.8(8) yes
C202 . S2 O203 106.3(5) yes
Ni1 . O1 C1 128.07(12) yes
Ni1 . O2 C16 128.45(12) yes
C3 . O3 C29 119.02(15) yes
C14 . O4 C36 116.90(16) yes
Ni1 . N1 C7 126.12(13) yes
Ni1 . N1 C8 113.28(12) yes
C7 . N1 C8 119.47(16) yes
Ni1 . N2 C9 114.78(12) yes
Ni1 . N2 C10 127.00(14) yes
C9 . N2 C10 118.05(16) yes
C30 . N3 C31 110.67(16) yes
C30 . N3 C35 110.71(17) yes
C31 . N3 C35 109.42(16) yes
C37 . N4 C38 110.34(17) yes
C37 . N4 C42 111.77(19) yes
C38 . N4 C42 109.98(18) yes
O1 . C1 C2 117.27(17) yes
O1 . C1 C6 123.42(17) yes
C2 . C1 C6 119.30(17) yes
C1 . C2 C3 120.05(18) yes
C1 . C2 H21 118.6 no
C3 . C2 H21 121.3 no
C2 . C3 O3 124.37(18) yes
C2 . C3 C4 121.04(18) yes
O3 . C3 C4 114.58(17) yes
C3 . C4 C5 119.01(19) yes
C3 . C4 H41 119.5 no
C5 . C4 H41 121.5 no
C4 . C5 C6 121.91(19) yes
C4 . C5 H51 119.6 no
C6 . C5 H51 118.5 no
C5 . C6 C1 118.66(17) yes
C5 . C6 C7 119.34(18) yes
C1 . C6 C7 121.95(17) yes
C6 . C7 N1 125.07(18) yes
C6 . C7 H71 117.5 no
N1 . C7 H71 117.4 no
N1 . C8 C9 106.87(15) yes
N1 . C8 C17 116.02(16) yes
C9 . C8 C17 114.01(15) yes
N1 . C8 H81 105.3 no
C9 . C8 H81 106.7 no
C17 . C8 H81 107.2 no
C8 . C9 N2 105.73(14) yes
C8 . C9 C23 116.24(16) yes
N2 . C9 C23 111.00(15) yes
C8 . C9 H91 107.2 no
N2 . C9 H91 109.1 no
C23 . C9 H91 107.3 no
N2 . C10 C11 125.50(17) yes
N2 . C10 H101 117.4 no
C11 . C10 H101 117.1 no
C10 . C11 C12 120.32(17) yes
C10 . C11 C16 120.91(18) yes
C12 . C11 C16 118.77(18) yes
C11 . C12 C13 121.94(19) yes
C11 . C12 H121 117.7 no
C13 . C12 H121 120.4 no
C12 . C13 C14 119.03(19) yes
C12 . C13 H131 121.4 no
C14 . C13 H131 119.6 no
C13 . C14 O4 114.98(18) yes
C13 . C14 C15 120.95(19) yes
O4 . C14 C15 124.07(18) yes
C14 . C15 C16 120.66(18) yes
C14 . C15 H151 120.7 no
C16 . C15 H151 118.7 no
C11 . C16 C15 118.64(18) yes
C11 . C16 O2 123.62(17) yes
C15 . C16 O2 117.74(17) yes
C8 . C17 C18 122.56(18) yes
C8 . C17 C22 118.52(19) yes
C18 . C17 C22 118.9(2) yes
C17 . C18 C19 120.2(2) yes
C17 . C18 H181 119.5 no
C19 . C18 H181 120.3 no
C18 . C19 C20 120.1(3) yes
C18 . C19 H191 118.2 no
C20 . C19 H191 121.7 no
C19 . C20 C21 120.1(2) yes
C19 . C20 H201 120.2 no
C21 . C20 H201 119.7 no
C20 . C21 C22 120.5(3) yes
C20 . C21 H211 119.7 no
C22 . C21 H211 119.8 no
C17 . C22 C21 120.2(3) yes
C17 . C22 H221 119.6 no
C21 . C22 H221 120.2 no
C9 . C23 C24 123.00(17) yes
C9 . C23 C28 118.79(18) yes
C24 . C23 C28 118.21(19) yes
C23 . C24 C25 120.6(2) yes
C23 . C24 H241 119.0 no
C25 . C24 H241 120.4 no
C24 . C25 C26 120.5(2) yes
C24 . C25 H251 118.9 no
C26 . C25 H251 120.6 no
C25 . C26 C27 119.4(2) yes
C25 . C26 H261 120.0 no
C27 . C26 H261 120.6 no
C26 . C27 C28 120.2(2) yes
C26 . C27 H271 119.9 no
C28 . C27 H271 119.9 no
C23 . C28 C27 121.1(2) yes
C23 . C28 H281 118.2 no
C27 . C28 H281 120.7 no
O3 . C29 C30 115.12(16) yes
O3 . C29 H291 105.5 no
C30 . C29 H291 108.2 no
O3 . C29 H292 110.0 no
C30 . C29 H292 109.1 no
H291 . C29 H292 108.6 no
C29 . C30 N3 114.11(17) yes
C29 . C30 H301 106.4 no
N3 . C30 H301 108.3 no
C29 . C30 H302 110.6 no
N3 . C30 H302 110.2 no
H301 . C30 H302 106.9 no
N3 . C31 C32 112.0(2) yes
N3 . C31 H311 109.5 no
C32 . C31 H311 108.5 no
N3 . C31 H312 109.1 no
C32 . C31 H312 109.3 no
H311 . C31 H312 108.4 no
C31 . C32 C33 111.0(2) yes
C31 . C32 H321 109.8 no
C33 . C32 H321 107.8 no
C31 . C32 H322 109.0 no
C33 . C32 H322 109.9 no
H321 . C32 H322 109.3 no
C32 . C33 C34 109.88(19) yes
C32 . C33 H331 110.8 no
C34 . C33 H331 110.1 no
C32 . C33 H332 108.9 no
C34 . C33 H332 107.6 no
H331 . C33 H332 109.5 no
C33 . C34 C35 110.9(2) yes
C33 . C34 H341 110.2 no
C35 . C34 H341 109.8 no
C33 . C34 H342 108.2 no
C35 . C34 H342 109.8 no
H341 . C34 H342 107.9 no
C34 . C35 N3 111.43(19) yes
C34 . C35 H351 110.0 no
N3 . C35 H351 109.0 no
C34 . C35 H352 109.1 no
N3 . C35 H352 109.8 no
H351 . C35 H352 107.4 no
O4 . C36 C37 106.45(17) yes
O4 . C36 H361 110.8 no
C37 . C36 H361 109.8 no
O4 . C36 H362 109.9 no
C37 . C36 H362 110.4 no
H361 . C36 H362 109.4 no
C36 . C37 N4 111.77(18) yes
C36 . C37 H371 107.9 no
N4 . C37 H371 108.2 no
C36 . C37 H372 109.2 no
N4 . C37 H372 110.9 no
H371 . C37 H372 108.7 no
N4 . C38 C39 111.55(19) yes
N4 . C38 H381 108.7 no
C39 . C38 H381 109.7 no
N4 . C38 H382 108.1 no
C39 . C38 H382 109.2 no
H381 . C38 H382 109.6 no
C38 . C39 C40 111.0(2) yes
C38 . C39 H391 108.8 no
C40 . C39 H391 111.4 no
C38 . C39 H392 108.7 no
C40 . C39 H392 108.5 no
H391 . C39 H392 108.3 no
C39 . C40 C41 109.5(2) yes
C39 . C40 H401 109.2 no
C41 . C40 H401 110.0 no
C39 . C40 H402 108.9 no
C41 . C40 H402 110.0 no
H401 . C40 H402 109.3 no
C40 . C41 C42 111.0(2) yes
C40 . C41 H411 110.5 no
C42 . C41 H411 109.3 no
C40 . C41 H412 108.3 no
C42 . C41 H412 108.4 no
H411 . C41 H412 109.4 no
C41 . C42 N4 111.0(2) yes
C41 . C42 H421 109.1 no
N4 . C42 H421 110.1 no
C41 . C42 H422 109.6 no
N4 . C42 H422 108.6 no
H421 . C42 H422 108.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . 1.8400(13) yes
Ni1 O2 . 1.8404(14) yes
Ni1 N1 . 1.8515(16) yes
Ni1 N2 . 1.8419(15) yes
Ni1 Ni1 4_556 3.6669(5) yes
S1 S2 . 1.466(3) yes
S1 O101 . 1.495(8) yes
S1 C102 . 1.749(7) yes
S1 C103 . 1.470(8) yes
S2 C201 . 1.847(14) yes
S2 C202 . 1.693(8) yes
S2 O203 . 1.496(7) yes
O1 C1 . 1.309(2) yes
O2 C16 . 1.307(2) yes
O3 C3 . 1.370(2) yes
O3 C29 . 1.442(2) yes
O4 C14 . 1.365(2) yes
O4 C36 . 1.441(2) yes
N1 C7 . 1.302(3) yes
N1 C8 . 1.494(2) yes
N2 C9 . 1.482(2) yes
N2 C10 . 1.301(3) yes
N3 C30 . 1.465(3) yes
N3 C31 . 1.464(3) yes
N3 C35 . 1.467(3) yes
N4 C37 . 1.458(3) yes
N4 C38 . 1.467(3) yes
N4 C42 . 1.460(3) yes
C1 C2 . 1.416(3) yes
C1 C6 . 1.413(3) yes
C2 C3 . 1.380(3) yes
C2 H21 . 0.935 no
C3 C4 . 1.411(3) yes
C4 C5 . 1.366(3) yes
C4 H41 . 0.942 no
C5 C6 . 1.415(3) yes
C5 H51 . 0.944 no
C6 C7 . 1.431(3) yes
C7 H71 . 0.971 no
C8 C9 . 1.544(3) yes
C8 C17 . 1.511(3) yes
C8 H81 . 0.975 no
C9 C23 . 1.518(3) yes
C9 H91 . 0.977 no
C10 C11 . 1.421(3) yes
C10 H101 . 0.967 no
C11 C12 . 1.415(3) yes
C11 C16 . 1.422(3) yes
C12 C13 . 1.362(3) yes
C12 H121 . 0.957 no
C13 C14 . 1.412(3) yes
C13 H131 . 0.943 no
C14 C15 . 1.375(3) yes
C15 C16 . 1.413(3) yes
C15 H151 . 0.944 no
C17 C18 . 1.389(3) yes
C17 C22 . 1.390(3) yes
C18 C19 . 1.384(3) yes
C18 H181 . 0.935 no
C19 C20 . 1.381(4) yes
C19 H191 . 0.936 no
C20 C21 . 1.362(5) yes
C20 H201 . 0.936 no
C21 C22 . 1.385(4) yes
C21 H211 . 0.929 no
C22 H221 . 0.933 no
C23 C24 . 1.387(3) yes
C23 C28 . 1.391(3) yes
C24 C25 . 1.389(3) yes
C24 H241 . 0.926 no
C25 C26 . 1.382(3) yes
C25 H251 . 0.934 no
C26 C27 . 1.376(4) yes
C26 H261 . 0.934 no
C27 C28 . 1.384(3) yes
C27 H271 . 0.948 no
C28 H281 . 0.954 no
C29 C30 . 1.513(3) yes
C29 H291 . 0.993 no
C29 H292 . 0.975 no
C30 H301 . 0.984 no
C30 H302 . 0.999 no
C31 C32 . 1.506(3) yes
C31 H311 . 1.013 no
C31 H312 . 0.969 no
C32 C33 . 1.516(3) yes
C32 H321 . 0.976 no
C32 H322 . 0.997 no
C33 C34 . 1.520(3) yes
C33 H331 . 0.979 no
C33 H332 . 0.990 no
C34 C35 . 1.514(3) yes
C34 H341 . 1.002 no
C34 H342 . 0.984 no
C35 H351 . 0.973 no
C35 H352 . 0.992 no
C36 C37 . 1.509(3) yes
C36 H361 . 0.976 no
C36 H362 . 0.976 no
C37 H371 . 0.977 no
C37 H372 . 0.968 no
C38 C39 . 1.512(3) yes
C38 H381 . 0.980 no
C38 H382 . 0.982 no
C39 C40 . 1.513(4) yes
C39 H391 . 0.985 no
C39 H392 . 0.962 no
C40 C41 . 1.520(4) yes
C40 H401 . 0.973 no
C40 H402 . 0.969 no
C41 C42 . 1.518(4) yes
C41 H411 . 0.950 no
C41 H412 . 0.980 no
C42 H421 . 0.978 no
C42 H422 . 0.969 no
C102 H1021 . 0.950 no
C102 H1022 . 0.950 no
C102 H1023 . 0.950 no
C103 H1031 . 0.950 no
C103 H1032 . 0.950 no
C103 H1033 . 0.950 no
C201 H2011 . 0.950 no
C201 H2012 . 0.950 no
C201 H2013 . 0.950 no
C202 H2021 . 0.950 no
C202 H2022 . 0.950 no
C202 H2023 . 0.950 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 O2 3.324(3) . no
S1 C201 3.59(2) 5_656 no
O1 C8 3.304(3) 4_556 no
O1 C202 3.39(1) . no
O1 C103 3.389(9) . no
O2 C102 3.25(1) . no
O2 C8 3.446(3) 4_556 no
O2 C7 3.448(3) 4_556 no
O2 N1 3.563(3) 4_556 no
O3 C29 3.400(3) 5_656 no
O3 O3 3.469(4) 5_656 no
O101 C21 3.28(2) 8 no
O101 C201 3.31(3) 5_656 no
O203 O203 2.97(2) 5_656 no
O203 C103 3.24(2) 5_656 no
O203 C29 3.376(6) 5_656 no
O203 C30 3.400(7) 5_656 no
N2 C1 3.550(4) 4_556 no
N2 C6 3.565(4) 4_556 no
C5 C11 3.380(4) 4_556 no
C5 C12 3.422(4) 4_556 no
C5 C10 3.472(4) 4_556 no
C6 C10 3.349(4) 4_556 no
C6 C33 3.391(5) 6_554 no
C6 C11 3.525(4) 4_556 no
C7 C33 3.452(5) 6_554 no
C7 C16 3.461(4) 4_556 no
C7 C11 3.599(4) 4_556 no
C19 C25 3.562(4) 7_545 no
C19 C24 3.568(4) 7_545 no
C20 C25 3.548(4) 7_545 no
C25 C32 3.578(4) 6_554 no
C29 C29 3.540(6) 5_656 no
C201 C201 3.17(5) 5_656 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Ni1 O1 C1 C2 -176.7(2) no
Ni1 O1 C1 C6 2.1(4) no
Ni1 O2 C16 C11 -2.8(4) no
Ni1 O2 C16 C15 177.1(2) no
Ni1 N1 C7 C6 -4.1(4) no
Ni1 N1 C8 C9 30.1(3) no
Ni1 N1 C8 C17 158.5(2) no
Ni1 N2 C9 C8 30.1(2) no
Ni1 N2 C9 C23 -96.8(2) no
Ni1 N2 C10 C11 1.5(4) no
O1 Ni1 O2 C16 -177.8(2) no
O1 Ni1 N1 C7 2.6(3) no
O1 Ni1 N1 C8 170.2(2) no
O1 C1 C2 C3 179.4(3) no
O1 C1 C6 C5 179.8(3) no
O1 C1 C6 C7 -2.9(4) no
O2 Ni1 O1 C1 175.1(2) no
O2 Ni1 N2 C9 171.6(2) no
O2 Ni1 N2 C10 -3.4(3) no
O2 C16 C11 C10 -0.4(4) no
O2 C16 C11 C12 180.0(3) no
O2 C16 C15 C14 -180.0(3) no
O3 C3 C2 C1 -179.3(3) no
O3 C3 C4 C5 178.9(3) no
O3 C29 C30 N3 65.3(2) no
O4 C14 C13 C12 -179.9(3) no
O4 C14 C15 C16 179.5(3) no
O4 C36 C37 N4 -175.6(3) no
N1 Ni1 O1 C1 -1.6(2) no
N1 Ni1 N2 C9 -11.6(2) no
N1 Ni1 N2 C10 173.4(3) no
N1 C7 C6 C1 4.0(5) no
N1 C7 C6 C5 -178.6(3) no
N1 C8 C9 N2 -36.6(3) no
N1 C8 C9 C23 87.1(2) no
N1 C8 C17 C18 -49.6(3) no
N1 C8 C17 C22 132.7(2) no
N2 Ni1 O2 C16 4.1(2) no
N2 Ni1 N1 C7 -179.1(3) no
N2 Ni1 N1 C8 -11.5(2) no
N2 C9 C8 C17 -166.1(2) no
N2 C9 C23 C24 31.4(3) no
N2 C9 C23 C28 -148.5(2) no
N2 C10 C11 C12 -179.3(3) no
N2 C10 C11 C16 1.0(5) no
N3 C31 C32 C33 57.2(3) no
N3 C35 C34 C33 -57.3(3) no
N4 C38 C39 C40 -57.0(4) no
N4 C42 C41 C40 57.7(4) no
C1 C2 C3 C4 0.9(4) no
C1 C6 C5 C4 1.0(5) no
C2 C1 C6 C5 -1.5(4) no
C2 C1 C6 C7 175.9(3) no
C2 C3 O3 C29 11.5(4) no
C2 C3 C4 C5 -1.3(5) no
C3 O3 C29 C30 72.9(3) no
C3 C2 C1 C6 0.5(4) no
C3 C4 C5 C6 0.3(5) no
C4 C3 O3 C29 -168.7(2) no
C4 C5 C6 C7 -176.4(3) no
C6 C7 N1 C8 -171.1(3) no
C7 N1 C8 C9 -161.3(2) no
C7 N1 C8 C17 -32.9(4) no
C8 C9 N2 C10 -154.5(2) no
C8 C9 C23 C24 -89.5(2) no
C8 C9 C23 C28 90.7(2) no
C8 C17 C18 C19 -177.1(2) no
C8 C17 C22 C21 176.8(2) no
C9 N2 C10 C11 -173.3(3) no
C9 C8 C17 C18 75.2(2) no
C9 C8 C17 C22 -102.5(3) no
C9 C23 C24 C25 179.6(2) no
C9 C23 C28 C27 -179.0(2) no
C10 N2 C9 C23 78.7(3) no
C10 C11 C12 C13 -180.0(3) no
C10 C11 C16 C15 179.7(3) no
C11 C12 C13 C14 0.7(5) no
C11 C16 C15 C14 -0.0(4) no
C12 C11 C16 C15 0.0(4) no
C12 C13 C14 C15 -0.6(5) no
C13 C12 C11 C16 -0.4(5) no
C13 C14 O4 C36 -174.6(3) no
C13 C14 C15 C16 0.3(5) no
C14 O4 C36 C37 -179.0(3) no
C15 C14 O4 C36 6.1(4) no
C17 C8 C9 C23 -42.5(2) no
C17 C18 C19 C20 0.2(4) no
C17 C22 C21 C20 0.6(4) no
C18 C17 C22 C21 -1.0(4) no
C18 C19 C20 C21 -0.5(4) no
C19 C18 C17 C22 0.6(3) no
C19 C20 C21 C22 0.1(4) no
C23 C24 C25 C26 -0.0(4) no
C23 C28 C27 C26 -1.2(4) no
C24 C23 C28 C27 1.1(3) no
C24 C25 C26 C27 -0.0(4) no
C25 C24 C23 C28 -0.5(3) no
C25 C26 C27 C28 0.6(4) no
C29 C30 N3 C31 -84.2(2) no
C29 C30 N3 C35 154.3(1) no
C30 N3 C31 C32 178.0(2) no
C30 N3 C35 C34 -178.1(2) no
C31 N3 C35 C34 59.6(2) no
C31 C32 C33 C34 -52.9(3) no
C32 C31 N3 C35 -59.7(3) no
C32 C33 C34 C35 53.1(3) no
C36 C37 N4 C38 166.2(3) no
C36 C37 N4 C42 -71.1(3) no
C37 N4 C38 C39 -176.7(3) no
C37 N4 C42 C41 177.4(2) no
C38 N4 C42 C41 -59.7(3) no
C38 C39 C40 C41 53.4(4) no
C39 C38 N4 C42 59.6(3) no
C39 C40 C41 C42 -53.8(5) no
