#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000018.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_7000018
loop_
_publ_author_name
'Gasperov, Vesna'
'Galbraith, Stuart G.'
'Lindoy, Leonard F.'
'Rumbel, Brendan R.'
'Skelton, Brian W.'
'Tasker, Peter A.'
'White, Allan H.'
_publ_section_title
;
 A study of the complexation and extraction of Cu(II) sulfate and
 Ni(II) sulfate by N3O2-donor macrocycles.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              139
_journal_page_last               145
_journal_paper_doi               10.1039/b415189e
_journal_year                    2005
_chemical_formula_sum            'C20 H41 N3 Ni O13 S'
_chemical_formula_weight         622.31
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             99-05-25
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 97.7320(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            16
_cell_length_a                   25.092(2)
_cell_length_b                   38.474(3)
_cell_length_c                   11.6660(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.4
_cell_volume                     11159.8(16)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_av_sigmaI/netI    .037
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            121685
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         .98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .837
_exptl_absorpt_correction_T_max  .894
_exptl_absorpt_correction_T_min  .682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .27
_refine_diff_density_max         2.232
_refine_diff_density_min         -.835
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.958
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1422
_refine_ls_number_reflns         16596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .079
_refine_ls_shift/su_max          .068
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .102
_refine_ls_wR_factor_ref         .099
_reflns_d_resolution_high        .842
_reflns_d_resolution_low         20.796
_reflns_Friedel_coverage         0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              45
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                16596
_reflns_number_total             19565
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b415189e.txt
_cod_data_source_block           llvg4
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C20 H41 N3 Ni1 O13 S1'
_cod_database_code               7000018
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 .59366(2) .182768(17) .56181(6) .0164(3) Uani ? ? 1.00000 ? ?
Ni2 .90185(2) .933683(17) .44919(6) .0167(3) Uani ? ? 1.00000 ? ?
Ni3 .60884(3) .681182(17) .56428(6) .0175(3) Uani ? ? 1.00000 ? ?
Ni4 .10514(2) .931259(17) .07357(6) .0164(3) Uani ? ? 1.00000 ? ?
O1 .57914(14) .23536(9) .5303(3) .0228(18) Uani ? ? 1.00000 ? ?
O10 .51136(15) .17347(11) .5159(3) .031(2) Uani ? ? 1.00000 ? ?
O10' .57860(14) .19121(10) .7324(3) .0210(18) Uani ? ? 1.00000 ? ?
N10 .61068(16) .13031(11) .5864(4) .019(2) Uani ? ? 1.00000 ? ?
C11 .6018(2) .11420(13) .4697(5) .019(2) Uani ? ? 1.00000 ? ?
C12 .6272(2) .13702(14) .3858(5) .022(3) Uani ? ? 1.00000 ? ?
N13 .60535(17) .17261(12) .3890(4) .021(2) Uani ? ? 1.00000 ? ?
C14 .6382(2) .19913(14) .3368(5) .023(3) Uani ? ? 1.00000 ? ?
C141 .6636(2) .18712(14) .2331(5) .022(3) Uani ? ? 1.00000 ? ?
C142 .6342(2) .18723(16) .1231(5) .029(3) Uani ? ? 1.00000 ? ?
C143 .6583(3) .17867(17) .0270(5) .035(3) Uani ? ? 1.00000 ? ?
C144 .7126(3) .17054(17) .0402(5) .036(3) Uani ? ? 1.00000 ? ?
C145 .7427(2) .16994(17) .1496(6) .032(3) Uani ? ? 1.00000 ? ?
C146 .7171(2) .17762(14) .2463(5) .026(3) Uani ? ? 1.00000 ? ?
O15 .74247(15) .17539(11) .3581(3) .030(2) Uani ? ? 1.00000 ? ?
C16 .7987(2) .17885(17) .3773(6) .035(3) Uani ? ? 1.00000 ? ?
C11' .6662(2) .12524(14) .6446(5) .021(3) Uani ? ? 1.00000 ? ?
C12' .6874(2) .15833(14) .7042(5) .024(3) Uani ? ? 1.00000 ? ?
N13' .67744(16) .18765(11) .6224(4) .018(2) Uani ? ? 1.00000 ? ?
C14' .6980(2) .22149(14) .6726(5) .023(3) Uani ? ? 1.00000 ? ?
C141' .7551(2) .22096(13) .7318(5) .021(2) Uani ? ? 1.00000 ? ?
C142' .7672(2) .22852(14) .8476(5) .029(3) Uani ? ? 1.00000 ? ?
C143' .8193(3) .22780(17) .9044(6) .038(3) Uani ? ? 1.00000 ? ?
C144' .8611(2) .22020(14) .8441(6) .033(3) Uani ? ? 1.00000 ? ?
C145' .8507(2) .21173(16) .7268(5) .030(3) Uani ? ? 1.00000 ? ?
C146' .7987(2) .21283(14) .6707(5) .022(3) Uani ? ? 1.00000 ? ?
O15' .78471(15) .20508(11) .5543(3) .031(2) Uani ? ? 1.00000 ? ?
C16' .8169(3) .18097(18) .5046(6) .041(4) Uani ? ? 1.00000 ? ?
O2 .91223(14) .98610(9) .4822(3) .0212(18) Uani ? ? 1.00000 ? ?
O20 .98337(14) .92368(10) .5069(4) .029(2) Uani ? ? 1.00000 ? ?
O20' .91984(14) .94088(10) .2804(3) .025(2) Uani ? ? 1.00000 ? ?
N20 .88810(16) .88075(11) .4246(4) .019(2) Uani ? ? 1.00000 ? ?
C21 .8970(2) .86492(14) .5425(5) .024(3) Uani ? ? 1.00000 ? ?
C22 .8693(2) .88658(15) .6255(5) .024(3) Uani ? ? 1.00000 ? ?
N23 .88610(16) .92366(11) .6203(4) .018(2) Uani ? ? 1.00000 ? ?
C24 .8467(2) .94787(14) .6640(5) .024(3) Uani ? ? 1.00000 ? ?
C241 .8277(2) .93771(14) .7765(5) .021(3) Uani ? ? 1.00000 ? ?
C242 .8630(2) .93089(19) .8760(6) .037(3) Uani ? ? 1.00000 ? ?
C243 .8453(3) .9232(2) .9802(5) .049(4) Uani ? ? 1.00000 ? ?
C244 .7917(3) .92283(18) .9877(6) .038(3) Uani ? ? 1.00000 ? ?
C245 .7552(2) .92969(18) .8927(6) .039(4) Uani ? ? 1.00000 ? ?
C246 .7730(2) .93608(17) .7873(5) .033(3) Uani ? ? 1.00000 ? ?
O25 .73553(18) .94643(12) .6966(4) .041(2) Uani ? ? 1.00000 ? ?
C26 .7086(3) .91894(18) .6333(6) .040(4) Uani ? ? 1.00000 ? ?
C21' .8330(2) .87512(15) .3629(5) .028(3) Uani ? ? 1.00000 ? ?
C22' .8123(2) .90760(15) .3011(5) .025(3) Uani ? ? 1.00000 ? ?
N23' .81911(17) .93713(11) .3812(4) .021(2) Uani ? ? 1.00000 ? ?
C24' .7977(2) .97049(14) .3326(5) .023(3) Uani ? ? 1.00000 ? ?
C241' .7388(2) .96941(14) .2792(5) .023(3) Uani ? ? 1.00000 ? ?
C242' .7233(2) .97992(16) .1665(5) .031(3) Uani ? ? 1.00000 ? ?
C243' .6696(3) .97993(16) .1164(6) .036(3) Uani ? ? 1.00000 ? ?
C244' .6310(2) .96820(17) .1811(6) .036(3) Uani ? ? 1.00000 ? ?
C245' .6442(2) .95792(16) .2951(6) .032(3) Uani ? ? 1.00000 ? ?
C246' .6984(2) .95769(14) .3435(5) .024(3) Uani ? ? 1.00000 ? ?
O25' .71599(15) .94750(12) .4542(3) .035(2) Uani ? ? 1.00000 ? ?
C26' .6784(2) .93156(15) .5210(5) .028(3) Uani ? ? 1.00000 ? ?
O3 .59820(15) .73479(10) .5370(3) .027(2) Uani ? ? 1.00000 ? ?
O30 .52750(14) .67250(10) .5056(3) .026(2) Uani ? ? 1.00000 ? ?
O30' .59152(15) .68792(10) .7329(3) .027(2) Uani ? ? 1.00000 ? ?
N30 .62239(16) .62820(11) .5850(4) .018(2) Uani ? ? 1.00000 ? ?
C31 .6135(2) .61327(13) .4674(5) .020(2) Uani ? ? 1.00000 ? ?
C32 .6410(2) .63592(14) .3860(5) .024(3) Uani ? ? 1.00000 ? ?
N33 .62382(17) .67259(12) .3914(4) .023(2) Uani ? ? 1.00000 ? ?
C34 .6624(2) .69754(15) .3496(5) .028(3) Uani ? ? 1.00000 ? ?
C341 .6823(2) .68719(13) .2377(5) .022(3) Uani ? ? 1.00000 ? ?
C342 .6462(2) .68058(18) .1378(5) .035(3) Uani ? ? 1.00000 ? ?
C343 .6639(3) .67262(18) .0324(5) .036(3) Uani ? ? 1.00000 ? ?
C344 .7185(3) .67199(16) .0272(6) .036(3) Uani ? ? 1.00000 ? ?
C345 .7547(2) .67880(17) .1205(7) .040(4) Uani ? ? 1.00000 ? ?
C346 .7365(2) .68625(14) .2269(6) .030(3) Uani ? ? 1.00000 ? ?
O35 .77448(17) .69610(11) .3194(4) .040(2) Uani ? ? 1.00000 ? ?
C36 .8028(2) .66828(16) .3797(5) .032(3) Uani ? ? 1.00000 ? ?
C31' .6771(2) .62202(14) .6458(5) .023(3) Uani ? ? 1.00000 ? ?
C32' .6982(2) .65419(14) .7105(5) .023(3) Uani ? ? 1.00000 ? ?
N33' .69133(17) .68395(11) .6321(4) .020(2) Uani ? ? 1.00000 ? ?
C34' .7134(2) .71738(14) .6833(5) .024(3) Uani ? ? 1.00000 ? ?
C341' .7717(2) .71610(14) .7357(5) .025(3) Uani ? ? 1.00000 ? ?
C342' .7870(2) .72555(14) .8503(5) .030(3) Uani ? ? 1.00000 ? ?
C343' .8414(3) .72462(16) .8994(6) .039(3) Uani ? ? 1.00000 ? ?
C344' .8801(3) .71492(17) .8335(7) .043(4) Uani ? ? 1.00000 ? ?
C345' .8663(2) .70459(16) .7206(6) .033(3) Uani ? ? 1.00000 ? ?
C346' .8129(2) .70539(15) .6712(5) .026(3) Uani ? ? 1.00000 ? ?
O35' .79495(16) .69451(11) .5590(4) .031(2) Uani ? ? 1.00000 ? ?
C36' .8327(2) .68112(17) .4907(6) .034(3) Uani ? ? 1.00000 ? ?
O4 .09144(15) .98387(10) .0468(3) .025(2) Uani ? ? 1.00000 ? ?
O40 .02325(15) .92067(11) .0287(3) .029(2) Uani ? ? 1.00000 ? ?
O40' .09133(14) .93918(9) .2449(3) .0196(17) Uani ? ? 1.00000 ? ?
N40 .12177(16) .87877(11) .0962(4) .017(2) Uani ? ? 1.00000 ? ?
C41 .1123(2) .86317(15) -.0215(5) .024(3) Uani ? ? 1.00000 ? ?
C42 .1366(2) .88608(13) -.1061(5) .021(3) Uani ? ? 1.00000 ? ?
N43 .11589(17) .92208(11) -.0995(4) .019(2) Uani ? ? 1.00000 ? ?
C44 .1485(2) .94882(14) -.1522(5) .021(3) Uani ? ? 1.00000 ? ?
C441 .1747(2) .93719(14) -.2544(5) .021(3) Uani ? ? 1.00000 ? ?
C442 .1466(2) .93662(15) -.3642(5) .027(3) Uani ? ? 1.00000 ? ?
C443 .1715(3) .9272(2) -.4598(5) .040(4) Uani ? ? 1.00000 ? ?
C444 .2255(3) .91800(17) -.4422(6) .036(3) Uani ? ? 1.00000 ? ?
C445 .2546(2) .91825(16) -.3318(6) .033(3) Uani ? ? 1.00000 ? ?
C446 .2284(2) .92638(14) -.2393(5) .023(3) Uani ? ? 1.00000 ? ?
O45 .25294(15) .92462(11) -.1246(3) .031(2) Uani ? ? 1.00000 ? ?
C46 .3095(2) .92576(16) -.1039(6) .034(3) Uani ? ? 1.00000 ? ?
C41' .1779(2) .87378(14) .1544(5) .024(3) Uani ? ? 1.00000 ? ?
C42' .1987(2) .90627(14) .2141(5) .023(3) Uani ? ? 1.00000 ? ?
N43' .18935(17) .93604(11) .1335(4) .021(2) Uani ? ? 1.00000 ? ?
C44' .2088(2) .96976(15) .1846(5) .026(3) Uani ? ? 1.00000 ? ?
C441' .2665(2) .96915(14) .2470(5) .026(3) Uani ? ? 1.00000 ? ?
C442' .2774(3) .97589(16) .3644(5) .034(3) Uani ? ? 1.00000 ? ?
C443' .3290(3) .97523(15) .4220(6) .037(3) Uani ? ? 1.00000 ? ?
C444' .3714(3) .96708(17) .3614(6) .040(3) Uani ? ? 1.00000 ? ?
C445' .3618(2) .96082(16) .2456(6) .036(3) Uani ? ? 1.00000 ? ?
C446' .3095(2) .96110(15) .1880(5) .027(3) Uani ? ? 1.00000 ? ?
O45' .29763(16) .95572(10) .0702(3) .028(2) Uani ? ? 1.00000 ? ?
C46' .3256(2) .92707(16) .0237(6) .038(3) Uani ? ? 1.00000 ? ?
S1 .51126(5) .76941(3) .75542(11) .0187(6) Uani ? ? 1.00000 ? ?
O11 .47122(18) .74876(11) .6875(4) .027(2) Uani ? ? .879(4) ? ?
O12 .56529(19) .75438(12) .7498(6) .046(3) Uani ? ? .879(4) ? ?
O13 .5015(2) .76873(12) .8761(4) .038(3) Uani ? ? .879(4) ? ?
O14 .51194(17) .80542(11) .7136(4) .026(2) Uani ? ? .879(4) ? ?
O11' .4525(11) .7535(7) .708(2) .018(6) Uiso ? ? .121(4) ? ?
O12' .522(2) .7683(13) .633(4) .065(13) Uiso ? ? .121(4) ? ?
O13' .5464(15) .7456(10) .817(3) .043(9) Uiso ? ? .121(4) ? ?
O14' .491(2) .8028(14) .808(5) .076(15) Uiso ? ? .121(4) ? ?
S2 -.00196(5) 1.01925(3) .24498(10) .0150(6) Uani ? ? 1.00000 ? ?
O21 -.0235(2) 1.02324(12) .3560(4) .030(3) Uani ? ? .831(4) ? ?
O22 .00337(18) 1.05405(11) .1960(4) .023(2) Uani ? ? .831(4) ? ?
O23 -.03788(18) .99733(11) .1666(4) .022(2) Uani ? ? .831(4) ? ?
O24 .05204(17) 1.00318(12) .2685(5) .033(3) Uani ? ? .831(4) ? ?
O21' -.0016(9) 1.0182(6) .112(2) .029(5) Uiso ? ? .169(4) ? ?
O22' -.0032(9) 1.0563(6) .278(2) .026(5) Uiso ? ? .169(4) ? ?
O23' -.0525(10) 1.0021(7) .271(2) .038(6) Uiso ? ? .169(4) ? ?
O24' .0402(9) .9989(6) .309(2) .030(5) Uiso ? ? .169(4) ? ?
S3 .50274(5) .88449(4) .24076(13) .0239(7) Uani ? ? 1.00000 ? ?
O31 .46741(16) .90608(10) .3020(4) .033(2) Uani ? ? 1.00000 ? ?
O32 .46901(15) .86062(9) .1615(4) .026(2) Uani ? ? 1.00000 ? ?
O33 .53833(16) .86330(10) .3255(4) .030(2) Uani ? ? 1.00000 ? ?
O34 .53552(16) .90589(10) .1728(4) .034(2) Uani ? ? 1.00000 ? ?
S4 .00805(5) .86681(4) .27565(13) .0247(7) Uani ? ? 1.00000 ? ?
O41 -.02840(15) .88820(12) .1929(4) .033(2) Uani ? ? 1.00000 ? ?
O42 -.02468(16) .84442(10) .3411(4) .031(2) Uani ? ? 1.00000 ? ?
O43 .04218(16) .84520(10) .2114(4) .031(2) Uani ? ? 1.00000 ? ?
O44 .04213(15) .89062(10) .3557(4) .029(2) Uani ? ? 1.00000 ? ?
O01 -.0092(2) .80187(12) .0463(4) .043(3) Uani ? ? 1.00000 ? ?
O02 .0126(2) .87464(13) .7527(4) .047(3) Uani ? ? 1.00000 ? ?
O03 .0308(2) .79584(13) .4832(4) .050(3) Uani ? ? 1.00000 ? ?
O04 .4986(2) .87636(12) .7602(4) .046(3) Uani ? ? 1.00000 ? ?
O05 .5215(2) .95028(12) .4673(4) .046(3) Uani ? ? 1.00000 ? ?
O06 .4810(2) .95370(12) .0290(4) .047(3) Uani ? ? 1.00000 ? ?
O07 -.0204(2) .73744(13) .1509(5) .054(3) Uani ? ? 1.00000 ? ?
O08 .4691(2) 1.01531(14) .1448(5) .058(3) Uani ? ? 1.00000 ? ?
O09 .0446(2) .76607(13) -.1262(5) .054(3) Uani ? ? 1.00000 ? ?
O010 .5329(2) 1.01624(14) .3655(5) .058(3) Uani ? ? 1.00000 ? ?
O011 .8863(2) .79233(13) .7072(5) .055(3) Uani ? ? 1.00000 ? ?
O012 .3755(3) 1.04337(16) .1994(6) .070(4) Uani ? ? 1.00000 ? ?
O013 .5716(2) .91027(19) .6465(6) .084(4) Uani ? ? 1.00000 ? ?
O014 .9385(2) .83877(16) -.1371(5) .067(4) Uani ? ? 1.00000 ? ?
O015 .0753(2) .85557(17) .5866(6) .072(4) Uani ? ? 1.00000 ? ?
O016 .4352(3) .8948(2) -.0711(6) .023(4) Uani ? ? .50000 ? ?
O017 .4272(7) .9298(4) -.2009(17) .041(10) Uani ? ? .25000 ? ?
O018 .0832(8) .8179(5) .7117(18) .051(12) Uani ? ? .25000 ? ?
H1a .56668 .23548 .45697 .03700 Uiso ? ? 1.00000 ? ?
H1b .55366 .24530 .56801 .03700 Uiso ? ? 1.00000 ? ?
H10a .49517 .17965 .45472 .05000 Uiso ? ? 1.00000 ? ?
H10b .48509 .16666 .56167 .05000 Uiso ? ? 1.00000 ? ?
H10'a .55912 .21392 .74865 .03500 Uiso ? ? 1.00000 ? ?
H10'b .56077 .18296 .76835 .03500 Uiso ? ? 1.00000 ? ?
H10 .58696 .12069 .63253 .02600 Uiso ? ? 1.00000 ? ?
H11a .61757 .09176 .47199 .02800 Uiso ? ? 1.00000 ? ?
H11b .56424 .11238 .44441 .02800 Uiso ? ? 1.00000 ? ?
H12a .61953 .12767 .30954 .02900 Uiso ? ? 1.00000 ? ?
H12b .66517 .13755 .40737 .02900 Uiso ? ? 1.00000 ? ?
H13 .57203 .17137 .34368 .02900 Uiso ? ? 1.00000 ? ?
H14a .61522 .21869 .31395 .03100 Uiso ? ? 1.00000 ? ?
H14b .66584 .20678 .39570 .03100 Uiso ? ? 1.00000 ? ?
H142 .59703 .19387 .11377 .03700 Uiso ? ? 1.00000 ? ?
H143 .63771 .17803 -.04902 .04600 Uiso ? ? 1.00000 ? ?
H144 .72988 .16578 -.02604 .04800 Uiso ? ? 1.00000 ? ?
H145 .78054 .16355 .15876 .04200 Uiso ? ? 1.00000 ? ?
H16a .81569 .15937 .34494 .04500 Uiso ? ? 1.00000 ? ?
H16b .80990 .19951 .34150 .04500 Uiso ? ? 1.00000 ? ?
H11'a .66725 .10685 .70086 .02900 Uiso ? ? 1.00000 ? ?
H11'b .68908 .11834 .58851 .02900 Uiso ? ? 1.00000 ? ?
H12'a .72521 .15664 .72843 .03200 Uiso ? ? 1.00000 ? ?
H12'b .66958 .16282 .76902 .03200 Uiso ? ? 1.00000 ? ?
H13' .69763 .18509 .56175 .02600 Uiso ? ? 1.00000 ? ?
H14'a .69522 .23829 .61113 .03000 Uiso ? ? 1.00000 ? ?
H14'b .67504 .22873 .72712 .03000 Uiso ? ? 1.00000 ? ?
H142' .73835 .23488 .89048 .03700 Uiso ? ? 1.00000 ? ?
H143' .82643 .23220 .98632 .05000 Uiso ? ? 1.00000 ? ?
H144' .89717 .22052 .88317 .04500 Uiso ? ? 1.00000 ? ?
H145' .87967 .20500 .68480 .04200 Uiso ? ? 1.00000 ? ?
H16'a .85398 .18708 .52063 .05300 Uiso ? ? 1.00000 ? ?
H16'b .81288 .15821 .53942 .05300 Uiso ? ? 1.00000 ? ?
H2a .93165 .99521 .43394 .03600 Uiso ? ? 1.00000 ? ?
H2b .93187 .99549 .55849 .03500 Uiso ? ? 1.00000 ? ?
H20a 1.00847 .91095 .48054 .04700 Uiso ? ? 1.00000 ? ?
H20b 1.00000 .94191 .53992 .04700 Uiso ? ? 1.00000 ? ?
H20'a .93982 .95935 .25725 .04100 Uiso ? ? 1.00000 ? ?
H20'b .93972 .92411 .25616 .04100 Uiso ? ? 1.00000 ? ?
H21a .93441 .86364 .56911 .03200 Uiso ? ? 1.00000 ? ?
H21b .88250 .84179 .53870 .03200 Uiso ? ? 1.00000 ? ?
H22a .83104 .88508 .60474 .03300 Uiso ? ? 1.00000 ? ?
H22b .87816 .87799 .70238 .03300 Uiso ? ? 1.00000 ? ?
H23 .91832 .92534 .66897 .02600 Uiso ? ? 1.00000 ? ?
H24a .81588 .94938 .60625 .03200 Uiso ? ? 1.00000 ? ?
H24b .86290 .97030 .67358 .03200 Uiso ? ? 1.00000 ? ?
H242 .90104 .93164 .87211 .04800 Uiso ? ? 1.00000 ? ?
H243 .87105 .91710 1.04594 .05900 Uiso ? ? 1.00000 ? ?
H244 .77981 .91787 1.06013 .04900 Uiso ? ? 1.00000 ? ?
H245 .71740 .92991 .89892 .04800 Uiso ? ? 1.00000 ? ?
H26a .68506 .90738 .67844 .04900 Uiso ? ? 1.00000 ? ?
H26b .73507 .90181 .61561 .04900 Uiso ? ? 1.00000 ? ?
H20' .91282 .87178 .38087 .02800 Uiso ? ? 1.00000 ? ?
H21'a .80954 .86895 .41843 .03600 Uiso ? ? 1.00000 ? ?
H21'b .83332 .85656 .30932 .03600 Uiso ? ? 1.00000 ? ?
H22'a .83204 .91163 .23807 .03300 Uiso ? ? 1.00000 ? ?
H22'b .77524 .90474 .27164 .03300 Uiso ? ? 1.00000 ? ?
H23' .80198 .93702 .44668 .02800 Uiso ? ? 1.00000 ? ?
H24'a .81881 .97738 .27482 .03200 Uiso ? ? 1.00000 ? ?
H24'b .80150 .98726 .39336 .03200 Uiso ? ? 1.00000 ? ?
H242' .75023 .98710 .11980 .04200 Uiso ? ? 1.00000 ? ?
H243' .65995 .98761 .03812 .04600 Uiso ? ? 1.00000 ? ?
H244' .59410 .96753 .14558 .04800 Uiso ? ? 1.00000 ? ?
H245' .61677 .95131 .34003 .04300 Uiso ? ? 1.00000 ? ?
H26'a .65925 .91349 .47954 .03900 Uiso ? ? 1.00000 ? ?
H26'b .65271 .94909 .53857 .03900 Uiso ? ? 1.00000 ? ?
H3a .58664 .74607 .58942 .04400 Uiso ? ? 1.00000 ? ?
H3b .57874 .74359 .46250 .04400 Uiso ? ? 1.00000 ? ?
H30a .50670 .66140 .54465 .04100 Uiso ? ? 1.00000 ? ?
H30b .50908 .68702 .47291 .04100 Uiso ? ? 1.00000 ? ?
H30'a .57895 .70984 .75127 .04300 Uiso ? ? 1.00000 ? ?
H30'b .56729 .67726 .75525 .04300 Uiso ? ? 1.00000 ? ?
H30 .59801 .61876 .62973 .02600 Uiso ? ? 1.00000 ? ?
H31a .57597 .61219 .44069 .02800 Uiso ? ? 1.00000 ? ?
H31b .62802 .59034 .46918 .02800 Uiso ? ? 1.00000 ? ?
H32a .67915 .63469 .40736 .03300 Uiso ? ? 1.00000 ? ?
H32b .63259 .62761 .30860 .03300 Uiso ? ? 1.00000 ? ?
H33 .59146 .67456 .34314 .03000 Uiso ? ? 1.00000 ? ?
H34a .69315 .69970 .40838 .04000 Uiso ? ? 1.00000 ? ?
H34b .64577 .71997 .33967 .04000 Uiso ? ? 1.00000 ? ?
H342 .60813 .68145 .14107 .04500 Uiso ? ? 1.00000 ? ?
H343 .63893 .66742 -.03507 .04700 Uiso ? ? 1.00000 ? ?
H344 .73129 .66681 -.04512 .04800 Uiso ? ? 1.00000 ? ?
H345 .79221 .67784 .11599 .05400 Uiso ? ? 1.00000 ? ?
H36a .82729 .65860 .33205 .04300 Uiso ? ? 1.00000 ? ?
H36b .77785 .65065 .39451 .04300 Uiso ? ? 1.00000 ? ?
H31'a .70011 .61583 .59054 .03100 Uiso ? ? 1.00000 ? ?
H31'b .67603 .60321 .69894 .03100 Uiso ? ? 1.00000 ? ?
H32'a .67903 .65812 .77396 .03200 Uiso ? ? 1.00000 ? ?
H32'b .73548 .65120 .73857 .03200 Uiso ? ? 1.00000 ? ?
H33' .71069 .67830 .57201 .02800 Uiso ? ? 1.00000 ? ?
H34'a .69188 .72416 .74084 .03300 Uiso ? ? 1.00000 ? ?
H34'b .70910 .73458 .62272 .03300 Uiso ? ? 1.00000 ? ?
H342' .76002 .73336 .89683 .04400 Uiso ? ? 1.00000 ? ?
H343' .85117 .73079 .97974 .05200 Uiso ? ? 1.00000 ? ?
H344' .91721 .71515 .86731 .05300 Uiso ? ? 1.00000 ? ?
H345' .89355 .69645 .67477 .04300 Uiso ? ? 1.00000 ? ?
H36'a .85200 .66192 .53126 .04200 Uiso ? ? 1.00000 ? ?
H36'b .85822 .69822 .47654 .04200 Uiso ? ? 1.00000 ? ?
H4a .06920 .98964 .08652 .03900 Uiso ? ? 1.00000 ? ?
H4b .08728 .98717 -.02027 .03900 Uiso ? ? 1.00000 ? ?
H40a -.00003 .90908 .06097 .04600 Uiso ? ? 1.00000 ? ?
H40b .00763 .92601 -.04096 .04600 Uiso ? ? 1.00000 ? ?
H40'a .07305 .92176 .27090 .03300 Uiso ? ? 1.00000 ? ?
H40'b .06751 .95588 .26211 .03300 Uiso ? ? 1.00000 ? ?
H40 .09902 .86899 .14307 .02400 Uiso ? ? 1.00000 ? ?
H41a .12841 .84044 -.01969 .03200 Uiso ? ? 1.00000 ? ?
H41b .07457 .86061 -.04566 .03200 Uiso ? ? 1.00000 ? ?
H42a .12786 .87729 -.18289 .03100 Uiso ? ? 1.00000 ? ?
H42b .17488 .88627 -.08708 .03100 Uiso ? ? 1.00000 ? ?
H43 .08213 .92135 -.14343 .02500 Uiso ? ? 1.00000 ? ?
H44a .12557 .96795 -.17587 .02900 Uiso ? ? 1.00000 ? ?
H44b .17614 .95633 -.09342 .02900 Uiso ? ? 1.00000 ? ?
H442 .10945 .94300 -.37499 .03600 Uiso ? ? 1.00000 ? ?
H443 .15161 .92718 -.53591 .05200 Uiso ? ? 1.00000 ? ?
H444 .24304 .91192 -.50723 .04800 Uiso ? ? 1.00000 ? ?
H445 .29187 .91230 -.32079 .04300 Uiso ? ? 1.00000 ? ?
H46a .32450 .90558 -.13580 .04600 Uiso ? ? 1.00000 ? ?
H46b .32277 .94588 -.13889 .04600 Uiso ? ? 1.00000 ? ?
H41'a .17897 .85508 .20804 .03200 Uiso ? ? 1.00000 ? ?
H41'b .20063 .86779 .09685 .03200 Uiso ? ? 1.00000 ? ?
H42'a .23597 .90403 .24142 .03300 Uiso ? ? 1.00000 ? ?
H42'b .17980 .91014 .27943 .03300 Uiso ? ? 1.00000 ? ?
H43' .20751 .93222 .07065 .02700 Uiso ? ? 1.00000 ? ?
H44'a .20674 .98652 .12430 .03600 Uiso ? ? 1.00000 ? ?
H44'b .18540 .97644 .23862 .03600 Uiso ? ? 1.00000 ? ?
H442' .24794 .98050 .40745 .04400 Uiso ? ? 1.00000 ? ?
H443' .33531 .98050 .50355 .04800 Uiso ? ? 1.00000 ? ?
H444' .40741 .96601 .40233 .05200 Uiso ? ? 1.00000 ? ?
H445' .39157 .95614 .20193 .04700 Uiso ? ? 1.00000 ? ?
H46'a .36332 .93007 .04310 .05300 Uiso ? ? 1.00000 ? ?
H46'b .31571 .90557 .05862 .05300 Uiso ? ? 1.00000 ? ?
H01a .00000 .82622 .09131 .06400 Uiso ? ? 1.00000 ? ?
H01b -.02024 .78083 .07455 .06400 Uiso ? ? 1.00000 ? ?
H02a -.01084 .86098 .75747 .07200 Uiso ? ? 1.00000 ? ?
H02b -.00314 .89453 .74691 .07200 Uiso ? ? 1.00000 ? ?
H03a .02945 .77510 .43702 .07300 Uiso ? ? 1.00000 ? ?
H03b .00757 .81016 .43113 .07300 Uiso ? ? 1.00000 ? ?
H04a .50311 .85678 .76886 .06300 Uiso ? ? 1.00000 ? ?
H04b .48208 .87822 .72808 .06300 Uiso ? ? 1.00000 ? ?
H05a .50073 .93030 .40590 .07300 Uiso ? ? 1.00000 ? ?
H05b .51143 .97676 .41487 .07300 Uiso ? ? 1.00000 ? ?
H06a .49978 .93600 .08062 .07200 Uiso ? ? 1.00000 ? ?
H06b .48126 .97151 .08015 .07200 Uiso ? ? 1.00000 ? ?
H07b -.01262 .71795 .11954 .07900 Uiso ? ? 1.00000 ? ?
H07a -.04831 .73798 .13402 .07900 Uiso ? ? 1.00000 ? ?
H08a .44685 1.02937 .11678 .08600 Uiso ? ? 1.00000 ? ?
H08b .48449 1.02809 .09069 .08600 Uiso ? ? 1.00000 ? ?
H09a .01341 .77854 -.16778 .07900 Uiso ? ? 1.00000 ? ?
H09b .04748 .77684 -.05465 .07900 Uiso ? ? 1.00000 ? ?
H010a .51137 1.02565 .42240 .08800 Uiso ? ? 1.00000 ? ?
H010b .53618 .99359 .38012 .08800 Uiso ? ? 1.00000 ? ?
H013a .54864 .91652 .56500 .12400 Uiso ? ? 1.00000 ? ?
H013b .56671 .92966 .71565 .12400 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 320 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 656 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ni ? 0 16 .285 1.113 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 48 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 208 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 16 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ni1 O10 . . . 88.72(15) ?
O1 Ni1 O10' . . . 88.14(15) ?
O1 Ni1 N10 . . . 177.01(17) ?
O1 Ni1 N13 . . . 93.13(16) ?
O1 Ni1 N13' . . . 96.56(15) ?
O10 Ni1 O10' . . . 88.38(15) ?
O10 Ni1 N10 . . . 92.68(16) ?
O10 Ni1 N13 . . . 89.03(16) ?
O10 Ni1 N13' . . . 173.58(17) ?
O10' Ni1 N10 . . . 94.54(16) ?
O10' Ni1 N13 . . . 177.08(15) ?
O10' Ni1 N13' . . . 88.14(15) ?
N10 Ni1 N13 . . . 84.25(17) ?
N10 Ni1 N13' . . . 82.22(16) ?
N13 Ni1 N13' . . . 94.31(16) ?
O2 Ni2 O20 . . . 91.50(15) ?
O2 Ni2 O20' . . . 90.47(15) ?
O2 Ni2 N20 . . . 176.19(17) ?
O2 Ni2 N23 . . . 92.13(16) ?
O2 Ni2 N23' . . . 95.81(15) ?
O20 Ni2 O20' . . . 90.10(15) ?
O20 Ni2 N20 . . . 90.06(16) ?
O20 Ni2 N23 . . . 87.80(16) ?
O20 Ni2 N23' . . . 172.45(17) ?
O20' Ni2 N20 . . . 93.00(17) ?
O20' Ni2 N23 . . . 176.70(16) ?
O20' Ni2 N23' . . . 87.95(16) ?
N20 Ni2 N23 . . . 84.46(17) ?
N20 Ni2 N23' . . . 82.76(16) ?
N23 Ni2 N23' . . . 93.80(17) ?
O3 Ni3 O30 . . . 90.50(15) ?
O3 Ni3 O30' . . . 89.00(16) ?
O3 Ni3 N30 . . . 176.89(17) ?
O3 Ni3 N33 . . . 92.52(17) ?
O3 Ni3 N33' . . . 96.05(15) ?
O30 Ni3 O30' . . . 90.60(15) ?
O30 Ni3 N30 . . . 91.07(15) ?
O30 Ni3 N33 . . . 87.36(16) ?
O30 Ni3 N33' . . . 173.18(16) ?
O30' Ni3 N30 . . . 93.67(16) ?
O30' Ni3 N33 . . . 177.47(17) ?
O30' Ni3 N33' . . . 87.61(16) ?
N30 Ni3 N33 . . . 84.87(18) ?
N30 Ni3 N33' . . . 82.49(16) ?
N33 Ni3 N33' . . . 94.24(17) ?
O4 Ni4 O40 . . . 90.87(16) ?
O4 Ni4 O40' . . . 87.51(15) ?
O4 Ni4 N40 . . . 177.40(16) ?
O4 Ni4 N43 . . . 93.40(16) ?
O4 Ni4 N43' . . . 95.84(16) ?
O40 Ni4 O40' . . . 89.11(15) ?
O40 Ni4 N40 . . . 90.94(16) ?
O40 Ni4 N43 . . . 88.59(16) ?
O40 Ni4 N43' . . . 172.40(17) ?
O40' Ni4 N40 . . . 94.39(16) ?
O40' Ni4 N43 . . . 177.54(16) ?
O40' Ni4 N43' . . . 87.63(16) ?
N40 Ni4 N43 . . . 84.78(17) ?
N40 Ni4 N43' . . . 82.48(16) ?
N43 Ni4 N43' . . . 94.55(17) ?
Ni1 O1 H1a . . . 102.1 ?
Ni1 O1 H1b . . . 116.2 ?
H1a O1 H1b . . . 106.9 ?
Ni1 O10 H10a . . . 122.5 ?
Ni1 O10 H10b . . . 130.2 ?
H10a O10 H10b . . . 106.0 ?
Ni1 O10' H10'a . . . 117.1 ?
Ni1 O10' H10'b . . . 133.0 ?
H10'a O10' H10'b . . . 85.4 ?
Ni1 N10 C11 . . . 106.0(3) ?
Ni1 N10 C11' . . . 110.8(3) ?
Ni1 N10 H10 . . . 109.3 ?
C11 N10 C11' . . . 112.4(4) ?
C11 N10 H10 . . . 109.6 ?
C11' N10 H10 . . . 108.6 ?
N10 C11 C12 . . . 109.0(4) ?
N10 C11 H11a . . . 110.0 ?
N10 C11 H11b . . . 109.6 ?
C12 C11 H11a . . . 109.6 ?
C12 C11 H11b . . . 109.1 ?
H11a C11 H11b . . . 109.5 ?
C11 C12 N13 . . . 109.4(4) ?
C11 C12 H12a . . . 109.5 ?
C11 C12 H12b . . . 109.5 ?
N13 C12 H12a . . . 110.1 ?
N13 C12 H12b . . . 109.6 ?
H12a C12 H12b . . . 108.8 ?
Ni1 N13 C12 . . . 107.1(3) ?
Ni1 N13 C14 . . . 114.7(3) ?
Ni1 N13 H13 . . . 108.8 ?
C12 N13 C14 . . . 113.4(4) ?
C12 N13 H13 . . . 104.3 ?
C14 N13 H13 . . . 107.9 ?
N13 C14 C141 . . . 115.6(4) ?
N13 C14 H14a . . . 107.7 ?
N13 C14 H14b . . . 107.7 ?
C141 C14 H14a . . . 108.5 ?
C141 C14 H14b . . . 109.1 ?
H14a C14 H14b . . . 107.9 ?
C14 C141 C142 . . . 120.6(5) ?
C14 C141 C146 . . . 119.9(5) ?
C142 C141 C146 . . . 119.4(5) ?
C141 C142 C143 . . . 120.8(5) ?
C141 C142 H142 . . . 119.5 ?
C143 C142 H142 . . . 119.7 ?
C142 C143 C144 . . . 119.6(5) ?
C142 C143 H143 . . . 120.9 ?
C144 C143 H143 . . . 119.5 ?
C143 C144 C145 . . . 120.7(6) ?
C143 C144 H144 . . . 120.1 ?
C145 C144 H144 . . . 119.2 ?
C144 C145 C146 . . . 118.8(5) ?
C144 C145 H145 . . . 120.5 ?
C146 C145 H145 . . . 120.7 ?
C141 C146 C145 . . . 120.7(5) ?
C141 C146 O15 . . . 116.2(5) ?
C145 C146 O15 . . . 123.1(5) ?
C146 O15 C16 . . . 118.2(5) ?
O15 C16 C16' . . . 109.2(5) ?
O15 C16 H16a . . . 110.6 ?
O15 C16 H16b . . . 110.9 ?
C16' C16 H16a . . . 109.9 ?
C16' C16 H16b . . . 108.7 ?
H16a C16 H16b . . . 107.7 ?
N10 C11' C12' . . . 110.6(4) ?
N10 C11' H11'a . . . 110.3 ?
N10 C11' H11'b . . . 109.6 ?
C12' C11' H11'a . . . 109.2 ?
C12' C11' H11'b . . . 109.8 ?
H11'a C11' H11'b . . . 107.2 ?
C11' C12' N13' . . . 109.1(4) ?
C11' C12' H12'a . . . 110.7 ?
C11' C12' H12'b . . . 110.3 ?
N13' C12' H12'a . . . 108.6 ?
N13' C12' H12'b . . . 108.7 ?
H12'a C12' H12'b . . . 109.5 ?
Ni1 N13' C12' . . . 102.7(3) ?
Ni1 N13' C14' . . . 118.7(3) ?
Ni1 N13' H13' . . . 110.6 ?
C12' N13' C14' . . . 113.1(4) ?
C12' N13' H13' . . . 110.4 ?
C14' N13' H13' . . . 101.4 ?
N13' C14' C141' . . . 115.2(4) ?
N13' C14' H14'a . . . 107.9 ?
N13' C14' H14'b . . . 108.0 ?
C141' C14' H14'a . . . 108.7 ?
C141' C14' H14'b . . . 108.7 ?
H14'a C14' H14'b . . . 108.1 ?
C14' C141' C142' . . . 121.3(5) ?
C14' C141' C146' . . . 121.6(5) ?
C142' C141' C146' . . . 117.2(5) ?
C141' C142' C143' . . . 122.4(6) ?
C141' C142' H142' . . . 118.8 ?
C143' C142' H142' . . . 118.8 ?
C142' C143' C144' . . . 119.8(6) ?
C142' C143' H143' . . . 120.6 ?
C144' C143' H143' . . . 119.5 ?
C143' C144' C145' . . . 119.8(5) ?
C143' C144' H144' . . . 119.5 ?
C145' C144' H144' . . . 120.7 ?
C144' C145' C146' . . . 119.9(6) ?
C144' C145' H145' . . . 120.4 ?
C146' C145' H145' . . . 119.7 ?
C141' C146' C145' . . . 120.8(5) ?
C141' C146' O15' . . . 115.4(4) ?
C145' C146' O15' . . . 123.8(5) ?
C146' O15' C16' . . . 117.5(4) ?
C16 C16' O15' . . . 109.3(5) ?
C16 C16' H16'a . . . 111.5 ?
C16 C16' H16'b . . . 109.2 ?
O15' C16' H16'a . . . 110.9 ?
O15' C16' H16'b . . . 108.9 ?
H16'a C16' H16'b . . . 106.9 ?
Ni2 O2 H2a . . . 110.0 ?
Ni2 O2 H2b . . . 122.8 ?
H2a O2 H2b . . . 100.1 ?
Ni2 O20 H20a . . . 134.2 ?
Ni2 O20 H20b . . . 112.3 ?
H20a O20 H20b . . . 106.0 ?
Ni2 O20' H20'a . . . 124.5 ?
Ni2 O20' H20'b . . . 114.0 ?
H20'a O20' H20'b . . . 96.6 ?
Ni2 N20 C21 . . . 105.7(3) ?
Ni2 N20 C21' . . . 109.6(3) ?
Ni2 N20 H20' . . . 109.4 ?
C21 N20 C21' . . . 113.7(4) ?
C21 N20 H20' . . . 109.2 ?
C21' N20 H20' . . . 109.2 ?
N20 C21 C22 . . . 109.9(4) ?
N20 C21 H21a . . . 110.0 ?
N20 C21 H21b . . . 109.0 ?
C22 C21 H21a . . . 109.7 ?
C22 C21 H21b . . . 109.6 ?
H21a C21 H21b . . . 108.7 ?
C21 C22 N23 . . . 110.1(5) ?
C21 C22 H22a . . . 109.6 ?
C21 C22 H22b . . . 110.0 ?
N23 C22 H22a . . . 109.0 ?
N23 C22 H22b . . . 109.8 ?
H22a C22 H22b . . . 108.3 ?
Ni2 N23 C22 . . . 107.6(3) ?
Ni2 N23 C24 . . . 115.0(3) ?
Ni2 N23 H23 . . . 107.9 ?
C22 N23 C24 . . . 112.2(4) ?
C22 N23 H23 . . . 105.6 ?
C24 N23 H23 . . . 108.1 ?
N23 C24 C241 . . . 115.8(4) ?
N23 C24 H24a . . . 107.8 ?
N23 C24 H24b . . . 108.2 ?
C241 C24 H24a . . . 108.0 ?
C241 C24 H24b . . . 108.2 ?
H24a C24 H24b . . . 108.6 ?
C24 C241 C242 . . . 122.5(5) ?
C24 C241 C246 . . . 121.3(5) ?
C242 C241 C246 . . . 116.2(5) ?
C241 C242 C243 . . . 122.1(6) ?
C241 C242 H242 . . . 118.8 ?
C243 C242 H242 . . . 119.1 ?
C242 C243 C244 . . . 119.8(6) ?
C242 C243 H243 . . . 119.5 ?
C244 C243 H243 . . . 120.7 ?
C243 C244 C245 . . . 120.5(6) ?
C243 C244 H244 . . . 119.3 ?
C245 C244 H244 . . . 120.2 ?
C244 C245 C246 . . . 119.5(6) ?
C244 C245 H245 . . . 120.1 ?
C246 C245 H245 . . . 120.4 ?
C241 C246 C245 . . . 121.8(5) ?
C241 C246 O25 . . . 119.7(6) ?
C245 C246 O25 . . . 117.7(5) ?
C246 O25 C26 . . . 114.5(5) ?
O25 C26 C26' . . . 111.3(5) ?
O25 C26 H26a . . . 110.5 ?
O25 C26 H26b . . . 109.1 ?
C26' C26 H26a . . . 110.7 ?
C26' C26 H26b . . . 108.1 ?
H26a C26 H26b . . . 106.9 ?
N20 C21' C22' . . . 110.6(4) ?
N20 C21' H21'a . . . 108.9 ?
N20 C21' H21'b . . . 109.8 ?
C22' C21' H21'a . . . 108.9 ?
C22' C21' H21'b . . . 110.1 ?
H21'a C21' H21'b . . . 108.5 ?
C21' C22' N23' . . . 109.6(4) ?
C21' C22' H22'a . . . 108.9 ?
C21' C22' H22'b . . . 109.6 ?
N23' C22' H22'a . . . 109.7 ?
N23' C22' H22'b . . . 110.1 ?
H22'a C22' H22'b . . . 108.8 ?
Ni2 N23' C22' . . . 102.4(3) ?
Ni2 N23' C24' . . . 119.0(3) ?
Ni2 N23' H23' . . . 103.3 ?
C22' N23' C24' . . . 115.1(4) ?
C22' N23' H23' . . . 119.7 ?
C24' N23' H23' . . . 97.8 ?
N23' C24' C241' . . . 114.6(4) ?
N23' C24' H24'a . . . 107.9 ?
N23' C24' H24'b . . . 108.0 ?
C241' C24' H24'a . . . 108.6 ?
C241' C24' H24'b . . . 108.4 ?
H24'a C24' H24'b . . . 109.3 ?
C24' C241' C242' . . . 120.9(5) ?
C24' C241' C246' . . . 121.1(5) ?
C242' C241' C246' . . . 118.0(5) ?
C241' C242' C243' . . . 122.1(6) ?
C241' C242' H242' . . . 119.6 ?
C243' C242' H242' . . . 118.3 ?
C242' C243' C244' . . . 118.7(6) ?
C242' C243' H243' . . . 120.3 ?
C244' C243' H243' . . . 121.0 ?
C243' C244' C245' . . . 121.6(5) ?
C243' C244' H244' . . . 118.5 ?
C245' C244' H244' . . . 119.9 ?
C244' C245' C246' . . . 118.9(6) ?
C244' C245' H245' . . . 120.5 ?
C246' C245' H245' . . . 120.6 ?
C241' C246' C245' . . . 120.7(5) ?
C241' C246' O25' . . . 115.4(5) ?
C245' C246' O25' . . . 123.8(5) ?
C246' O25' C26' . . . 118.9(4) ?
C26 C26' O25' . . . 108.7(5) ?
C26 C26' H26'a . . . 111.9 ?
C26 C26' H26'b . . . 108.1 ?
O25' C26' H26'a . . . 111.3 ?
O25' C26' H26'b . . . 108.6 ?
H26'a C26' H26'b . . . 108.2 ?
Ni3 O3 H3a . . . 116.7 ?
Ni3 O3 H3b . . . 120.2 ?
H3a O3 H3b . . . 106.6 ?
Ni3 O30 H30a . . . 123.1 ?
Ni3 O30 H30b . . . 121.8 ?
H30a O30 H30b . . . 104.6 ?
Ni3 O30' H30'a . . . 116.6 ?
Ni3 O30' H30'b . . . 120.3 ?
H30'a O30' H30'b . . . 95.3 ?
Ni3 N30 C31 . . . 105.8(3) ?
Ni3 N30 C31' . . . 109.9(3) ?
Ni3 N30 H30 . . . 109.8 ?
C31 N30 C31' . . . 113.4(4) ?
C31 N30 H30 . . . 110.0 ?
C31' N30 H30 . . . 107.8 ?
N30 C31 C32 . . . 109.5(4) ?
N30 C31 H31a . . . 109.9 ?
N30 C31 H31b . . . 109.3 ?
C32 C31 H31a . . . 109.4 ?
C32 C31 H31b . . . 109.8 ?
H31a C31 H31b . . . 108.9 ?
C31 C32 N33 . . . 111.1(5) ?
C31 C32 H32a . . . 109.3 ?
C31 C32 H32b . . . 109.7 ?
N33 C32 H32a . . . 108.9 ?
N33 C32 H32b . . . 109.3 ?
H32a C32 H32b . . . 108.5 ?
Ni3 N33 C32 . . . 106.2(3) ?
Ni3 N33 C34 . . . 114.6(3) ?
Ni3 N33 H33 . . . 108.1 ?
C32 N33 C34 . . . 113.2(4) ?
C32 N33 H33 . . . 106.8 ?
C34 N33 H33 . . . 107.6 ?
N33 C34 C341 . . . 114.7(4) ?
N33 C34 H34a . . . 108.4 ?
N33 C34 H34b . . . 109.1 ?
C341 C34 H34a . . . 108.1 ?
C341 C34 H34b . . . 108.8 ?
H34a C34 H34b . . . 107.6 ?
C34 C341 C342 . . . 120.9(5) ?
C34 C341 C346 . . . 121.9(5) ?
C342 C341 C346 . . . 117.0(6) ?
C341 C342 C343 . . . 121.7(6) ?
C341 C342 H342 . . . 119.8 ?
C343 C342 H342 . . . 118.6 ?
C342 C343 C344 . . . 118.6(6) ?
C342 C343 H343 . . . 121.2 ?
C344 C343 H343 . . . 120.2 ?
C343 C344 C345 . . . 121.7(6) ?
C343 C344 H344 . . . 119.5 ?
C345 C344 H344 . . . 118.9 ?
C344 C345 C346 . . . 119.4(6) ?
C344 C345 H345 . . . 120.8 ?
C346 C345 H345 . . . 119.8 ?
C341 C346 C345 . . . 121.6(5) ?
C341 C346 O35 . . . 120.0(6) ?
C345 C346 O35 . . . 118.1(5) ?
C346 O35 C36 . . . 115.1(4) ?
O35 C36 C36' . . . 109.9(5) ?
O35 C36 H36a . . . 108.9 ?
O35 C36 H36b . . . 109.2 ?
C36' C36 H36a . . . 110.3 ?
C36' C36 H36b . . . 110.1 ?
H36a C36 H36b . . . 108.4 ?
N30 C31' C32' . . . 110.5(4) ?
N30 C31' H31'a . . . 108.9 ?
N30 C31' H31'b . . . 109.2 ?
C32' C31' H31'a . . . 109.8 ?
C32' C31' H31'b . . . 109.6 ?
H31'a C31' H31'b . . . 108.8 ?
C31' C32' N33' . . . 109.0(4) ?
C31' C32' H32'a . . . 109.9 ?
C31' C32' H32'b . . . 109.6 ?
N33' C32' H32'a . . . 109.5 ?
N33' C32' H32'b . . . 109.7 ?
H32'a C32' H32'b . . . 109.2 ?
Ni3 N33' C32' . . . 102.9(3) ?
Ni3 N33' C34' . . . 119.0(3) ?
Ni3 N33' H33' . . . 106.8 ?
C32' N33' C34' . . . 114.7(4) ?
C32' N33' H33' . . . 105.0 ?
C34' N33' H33' . . . 107.4 ?
N33' C34' C341' . . . 115.0(4) ?
N33' C34' H34'a . . . 107.6 ?
N33' C34' H34'b . . . 107.4 ?
C341' C34' H34'a . . . 109.5 ?
C341' C34' H34'b . . . 109.1 ?
H34'a C34' H34'b . . . 108.0 ?
C34' C341' C342' . . . 120.7(5) ?
C34' C341' C346' . . . 122.0(5) ?
C342' C341' C346' . . . 117.3(5) ?
C341' C342' C343' . . . 120.8(6) ?
C341' C342' H342' . . . 119.7 ?
C343' C342' H342' . . . 119.4 ?
C342' C343' C344' . . . 120.1(6) ?
C342' C343' H343' . . . 119.6 ?
C344' C343' H343' . . . 120.3 ?
C343' C344' C345' . . . 120.6(6) ?
C343' C344' H344' . . . 119.2 ?
C345' C344' H344' . . . 120.2 ?
C344' C345' C346' . . . 119.9(6) ?
C344' C345' H345' . . . 120.8 ?
C346' C345' H345' . . . 119.3 ?
C341' C346' C345' . . . 121.2(5) ?
C341' C346' O35' . . . 114.8(5) ?
C345' C346' O35' . . . 123.9(5) ?
C346' O35' C36' . . . 118.9(4) ?
C36 C36' O35' . . . 108.3(5) ?
C36 C36' H36'a . . . 109.3 ?
C36 C36' H36'b . . . 110.5 ?
O35' C36' H36'a . . . 109.3 ?
O35' C36' H36'b . . . 111.4 ?
H36'a C36' H36'b . . . 107.9 ?
Ni4 O4 H4a . . . 107.3 ?
Ni4 O4 H4b . . . 107.8 ?
H4a O4 H4b . . . 121.4 ?
Ni4 O40 H40a . . . 133.9 ?
Ni4 O40 H40b . . . 119.2 ?
H40a O40 H40b . . . 106.4 ?
Ni4 O40' H40'a . . . 112.0 ?
Ni4 O40' H40'b . . . 120.4 ?
H40'a O40' H40'b . . . 94.1 ?
Ni4 N40 C41 . . . 105.7(3) ?
Ni4 N40 C41' . . . 110.2(3) ?
Ni4 N40 H40 . . . 110.1 ?
C41 N40 C41' . . . 113.1(4) ?
C41 N40 H40 . . . 110.3 ?
C41' N40 H40 . . . 107.4 ?
N40 C41 C42 . . . 109.8(4) ?
N40 C41 H41a . . . 109.3 ?
N40 C41 H41b . . . 110.1 ?
C42 C41 H41a . . . 109.8 ?
C42 C41 H41b . . . 109.8 ?
H41a C41 H41b . . . 108.0 ?
C41 C42 N43 . . . 109.6(5) ?
C41 C42 H42a . . . 110.1 ?
C41 C42 H42b . . . 109.5 ?
N43 C42 H42a . . . 109.9 ?
N43 C42 H42b . . . 109.2 ?
H42a C42 H42b . . . 108.5 ?
Ni4 N43 C42 . . . 107.3(3) ?
Ni4 N43 C44 . . . 115.3(3) ?
Ni4 N43 H43 . . . 108.0 ?
C42 N43 C44 . . . 113.9(4) ?
C42 N43 H43 . . . 104.1 ?
C44 N43 H43 . . . 107.6 ?
N43 C44 C441 . . . 116.2(4) ?
N43 C44 H44a . . . 107.9 ?
N43 C44 H44b . . . 107.3 ?
C441 C44 H44a . . . 108.1 ?
C441 C44 H44b . . . 108.0 ?
H44a C44 H44b . . . 109.1 ?
C44 C441 C442 . . . 121.3(5) ?
C44 C441 C446 . . . 120.2(5) ?
C442 C441 C446 . . . 118.5(5) ?
C441 C442 C443 . . . 121.3(5) ?
C441 C442 H442 . . . 119.1 ?
C443 C442 H442 . . . 119.7 ?
C442 C443 C444 . . . 118.7(5) ?
C442 C443 H443 . . . 120.4 ?
C444 C443 H443 . . . 120.9 ?
C443 C444 C445 . . . 121.0(6) ?
C443 C444 H444 . . . 119.3 ?
C445 C444 H444 . . . 119.7 ?
C444 C445 C446 . . . 118.8(6) ?
C444 C445 H445 . . . 120.3 ?
C446 C445 H445 . . . 120.8 ?
C441 C446 C445 . . . 121.5(5) ?
C441 C446 O45 . . . 115.4(5) ?
C445 C446 O45 . . . 123.1(5) ?
C446 O45 C46 . . . 117.8(5) ?
O45 C46 C46' . . . 107.7(5) ?
O45 C46 H46a . . . 110.4 ?
O45 C46 H46b . . . 110.7 ?
C46' C46 H46a . . . 110.3 ?
C46' C46 H46b . . . 109.6 ?
H46a C46 H46b . . . 108.2 ?
N40 C41' C42' . . . 110.8(4) ?
N40 C41' H41'a . . . 109.8 ?
N40 C41' H41'b . . . 108.9 ?
C42' C41' H41'a . . . 110.4 ?
C42' C41' H41'b . . . 108.8 ?
H41'a C41' H41'b . . . 108.0 ?
C41' C42' N43' . . . 109.6(4) ?
C41' C42' H42'a . . . 110.4 ?
C41' C42' H42'b . . . 108.7 ?
N43' C42' H42'a . . . 110.4 ?
N43' C42' H42'b . . . 109.3 ?
H42'a C42' H42'b . . . 108.4 ?
Ni4 N43' C42' . . . 101.9(3) ?
Ni4 N43' C44' . . . 117.6(3) ?
Ni4 N43' H43' . . . 107.3 ?
C42' N43' C44' . . . 113.9(4) ?
C42' N43' H43' . . . 109.1 ?
C44' N43' H43' . . . 106.7 ?
N43' C44' C441' . . . 114.7(4) ?
N43' C44' H44'a . . . 108.3 ?
N43' C44' H44'b . . . 107.6 ?
C441' C44' H44'a . . . 108.5 ?
C441' C44' H44'b . . . 108.5 ?
H44'a C44' H44'b . . . 109.2 ?
C44' C441' C442' . . . 121.2(5) ?
C44' C441' C446' . . . 121.0(5) ?
C442' C441' C446' . . . 117.8(5) ?
C441' C442' C443' . . . 121.9(6) ?
C441' C442' H442' . . . 119.0 ?
C443' C442' H442' . . . 119.1 ?
C442' C443' C444' . . . 119.3(6) ?
C442' C443' H443' . . . 119.8 ?
C444' C443' H443' . . . 121.0 ?
C443' C444' C445' . . . 120.0(6) ?
C443' C444' H444' . . . 119.2 ?
C445' C444' H444' . . . 120.9 ?
C444' C445' C446' . . . 120.5(6) ?
C444' C445' H445' . . . 120.4 ?
C446' C445' H445' . . . 119.1 ?
C441' C446' C445' . . . 120.5(6) ?
C441' C446' O45' . . . 116.5(5) ?
C445' C446' O45' . . . 122.9(6) ?
C446' O45' C46' . . . 115.8(4) ?
C46 C46' O45' . . . 108.7(5) ?
C46 C46' H46'a . . . 111.7 ?
C46 C46' H46'b . . . 109.9 ?
O45' C46' H46'a . . . 109.6 ?
O45' C46' H46'b . . . 109.1 ?
H46'a C46' H46'b . . . 107.8 ?
O11 S1 O12 . . . 109.7(3) ?
O11 S1 O13 . . . 109.1(3) ?
O11 S1 O14 . . . 112.2(2) ?
O12 S1 O13 . . . 107.9(3) ?
O12 S1 O14 . . . 107.5(3) ?
O13 S1 O14 . . . 110.3(3) ?
O11' S1 O12' . . . 87(2) ?
O11' S1 O13' . . . 114.0(19) ?
O11' S1 O14' . . . 97(2) ?
O12' S1 O13' . . . 107(3) ?
O12' S1 O14' . . . 121(3) ?
O13' S1 O14' . . . 124(3) ?
O21 S2 O22 . . . 108.0(3) ?
O21 S2 O23 . . . 109.9(3) ?
O21 S2 O24 . . . 108.3(3) ?
O22 S2 O23 . . . 111.3(2) ?
O22 S2 O24 . . . 108.9(3) ?
O23 S2 O24 . . . 110.3(3) ?
O21' S2 O22' . . . 106.7(13) ?
O21' S2 O23' . . . 108.0(13) ?
O21' S2 O24' . . . 113.6(13) ?
O22' S2 O23' . . . 109.1(14) ?
O22' S2 O24' . . . 115.4(12) ?
O23' S2 O24' . . . 103.8(14) ?
O31 S3 O32 . . . 108.8(2) ?
O31 S3 O33 . . . 109.6(3) ?
O31 S3 O34 . . . 111.3(2) ?
O32 S3 O33 . . . 108.4(2) ?
O32 S3 O34 . . . 108.9(2) ?
O33 S3 O34 . . . 109.7(2) ?
O41 S4 O42 . . . 108.9(2) ?
O41 S4 O43 . . . 109.4(2) ?
O41 S4 O44 . . . 108.5(2) ?
O42 S4 O43 . . . 109.7(2) ?
O42 S4 O44 . . . 110.3(2) ?
O43 S4 O44 . . . 110.0(2) ?
H01a O01 H01b . . . 129.4 ?
H02a O02 H02b . . . 105.0 ?
H03a O03 H03b . . . 98.6 ?
H04a O04 H04b . . . 108.5 ?
H05a O05 H05b . . . 102.0 ?
H06a O06 H06b . . . 99.2 ?
H07b O07 H07a . . . 100.3 ?
H08a O08 H08b . . . 72.5 ?
H09a O09 H09b . . . 100.8 ?
H010a O010 H010b . . . 106.1 ?
H013a O013 H013b . . . 113.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni1 O1 . . 2.080(4) ?
Ni1 O10 . . 2.093(4) ?
Ni1 O10' . . 2.101(4) ?
Ni1 N10 . . 2.075(4) ?
Ni1 N13 . . 2.113(5) ?
Ni1 N13' . . 2.134(4) ?
Ni2 O2 . . 2.063(4) ?
Ni2 O20 . . 2.101(4) ?
Ni2 O20' . . 2.096(4) ?
Ni2 N20 . . 2.079(4) ?
Ni2 N23 . . 2.122(5) ?
Ni2 N23' . . 2.124(4) ?
Ni3 O3 . . 2.099(4) ?
Ni3 O30 . . 2.090(4) ?
Ni3 O30' . . 2.087(4) ?
Ni3 N30 . . 2.075(4) ?
Ni3 N33 . . 2.127(5) ?
Ni3 N33' . . 2.117(4) ?
Ni4 O4 . . 2.070(4) ?
Ni4 O40 . . 2.091(4) ?
Ni4 O40' . . 2.096(4) ?
Ni4 N40 . . 2.072(4) ?
Ni4 N43 . . 2.103(4) ?
Ni4 N43' . . 2.142(4) ?
O1 H1a . . .870 ?
O1 H1b . . .908 ?
O10 H10a . . .808 ?
O10 H10b . . .939 ?
O10' H10'a . . 1.031 ?
O10' H10'b . . .726 ?
N10 C11 . . 1.486(7) ?
N10 C11' . . 1.478(6) ?
N10 H10 . . .931 ?
C11 C12 . . 1.517(8) ?
C11 H11a . . .949 ?
C11 H11b . . .951 ?
C12 N13 . . 1.477(7) ?
C12 H12a . . .955 ?
C12 H12b . . .953 ?
N13 C14 . . 1.492(7) ?
N13 H13 . . .928 ?
C14 C141 . . 1.513(8) ?
C14 H14a . . .963 ?
C14 H14b . . .955 ?
C141 C142 . . 1.391(7) ?
C141 C146 . . 1.381(8) ?
C142 C143 . . 1.383(9) ?
C142 H142 . . .958 ?
C143 C144 . . 1.386(9) ?
C143 H143 . . .965 ?
C144 C145 . . 1.394(8) ?
C144 H144 . . .953 ?
C145 C146 . . 1.403(9) ?
C145 H145 . . .972 ?
C146 O15 . . 1.374(7) ?
O15 C16 . . 1.405(7) ?
C16 C16' . . 1.496(9) ?
C16 H16a . . .964 ?
C16 H16b . . .958 ?
C11' C12' . . 1.513(7) ?
C11' H11'a . . .963 ?
C11' H11'b . . .963 ?
C12' N13' . . 1.477(7) ?
C12' H12'a . . .955 ?
C12' H12'b . . .945 ?
N13' C14' . . 1.491(7) ?
N13' H13' . . .929 ?
C14' C141' . . 1.503(7) ?
C14' H14'a . . .961 ?
C14' H14'b . . .955 ?
C141' C142' . . 1.375(8) ?
C141' C146' . . 1.419(8) ?
C142' C143' . . 1.385(8) ?
C142' H142' . . .965 ?
C143' C144' . . 1.372(10) ?
C143' H143' . . .963 ?
C144' C145' . . 1.396(9) ?
C144' H144' . . .956 ?
C145' C146' . . 1.381(7) ?
C145' H145' . . .965 ?
C146' O15' . . 1.388(7) ?
O15' C16' . . 1.405(8) ?
C16' H16'a . . .954 ?
C16' H16'b . . .976 ?
O2 H2a . . .866 ?
O2 H2b . . 1.024 ?
O20 H20a . . .885 ?
O20 H20b . . .878 ?
O20' H20'a . . .931 ?
O20' H20'b . . .885 ?
N20 C21 . . 1.494(7) ?
N20 C21' . . 1.485(6) ?
N20 H20' . . .921 ?
C21 C22 . . 1.516(8) ?
C21 H21a . . .948 ?
C21 H21b . . .961 ?
C22 N23 . . 1.491(7) ?
C22 H22a . . .961 ?
C22 H22b . . .953 ?
N23 C24 . . 1.497(7) ?
N23 H23 . . .926 ?
C24 C241 . . 1.507(8) ?
C24 H24a . . .956 ?
C24 H24b . . .954 ?
C241 C242 . . 1.387(8) ?
C241 C246 . . 1.397(8) ?
C242 C243 . . 1.382(10) ?
C242 H242 . . .961 ?
C243 C244 . . 1.360(10) ?
C243 H243 . . .962 ?
C244 C245 . . 1.366(9) ?
C244 H244 . . .953 ?
C245 C246 . . 1.385(10) ?
C245 H245 . . .960 ?
C246 O25 . . 1.377(7) ?
O25 C26 . . 1.408(8) ?
C26 C26' . . 1.503(9) ?
C26 H26a . . .953 ?
C26 H26b . . .977 ?
C21' C22' . . 1.500(8) ?
C21' H21'a . . .962 ?
C21' H21'b . . .950 ?
C22' N23' . . 1.466(7) ?
C22' H22'a . . .954 ?
C22' H22'b . . .953 ?
N23' C24' . . 1.475(7) ?
N23' H23' . . .926 ?
C24' C241' . . 1.526(7) ?
C24' H24'a . . .949 ?
C24' H24'b . . .953 ?
C241' C242' . . 1.380(8) ?
C241' C246' . . 1.415(8) ?
C242' C243' . . 1.395(9) ?
C242' H242' . . .963 ?
C243' C244' . . 1.382(10) ?
C243' H243' . . .959 ?
C244' C245' . . 1.384(9) ?
C244' H244' . . .962 ?
C245' C246' . . 1.401(7) ?
C245' H245' . . .953 ?
C246' O25' . . 1.364(7) ?
O25' C26' . . 1.439(7) ?
C26' H26'a . . .942 ?
C26' H26'b . . .974 ?
O3 H3a . . .833 ?
O3 H3b . . .997 ?
O30 H30a . . .852 ?
O30 H30b . . .790 ?
O30' H30'a . . .935 ?
O30' H30'b . . .805 ?
N30 C31 . . 1.476(7) ?
N30 C31' . . 1.477(6) ?
N30 H30 . . .930 ?
C31 C32 . . 1.522(8) ?
C31 H31a . . .953 ?
C31 H31b . . .953 ?
C32 N33 . . 1.479(7) ?
C32 H32a . . .956 ?
C32 H32b . . .954 ?
N33 C34 . . 1.491(8) ?
N33 H33 . . .927 ?
C34 C341 . . 1.512(8) ?
C34 H34a . . .965 ?
C34 H34b . . .959 ?
C341 C342 . . 1.400(8) ?
C341 C346 . . 1.383(8) ?
C342 C343 . . 1.397(9) ?
C342 H342 . . .961 ?
C343 C344 . . 1.380(10) ?
C343 H343 . . .960 ?
C344 C345 . . 1.345(9) ?
C344 H344 . . .962 ?
C345 C346 . . 1.408(10) ?
C345 H345 . . .951 ?
C346 O35 . . 1.392(7) ?
O35 C36 . . 1.418(7) ?
C36 C36' . . 1.490(9) ?
C36 H36a . . .958 ?
C36 H36b . . .955 ?
C31' C32' . . 1.509(7) ?
C31' H31'a . . .952 ?
C31' H31'b . . .956 ?
C32' N33' . . 1.461(7) ?
C32' H32'a . . .948 ?
C32' H32'b . . .955 ?
N33' C34' . . 1.493(7) ?
N33' H33' . . .931 ?
C34' C341' . . 1.507(7) ?
C34' H34'a . . .953 ?
C34' H34'b . . .964 ?
C341' C342' . . 1.389(8) ?
C341' C346' . . 1.420(8) ?
C342' C343' . . 1.408(9) ?
C342' H342' . . .970 ?
C343' C344' . . 1.371(10) ?
C343' H343' . . .966 ?
C344' C345' . . 1.375(10) ?
C344' H344' . . .960 ?
C345' C346' . . 1.385(8) ?
C345' H345' . . .975 ?
C346' O35' . . 1.390(7) ?
O35' C36' . . 1.413(8) ?
C36' H36'a . . .971 ?
C36' H36'b . . .949 ?
O4 H4a . . .804 ?
O4 H4b . . .785 ?
O40 H40a . . .861 ?
O40 H40b . . .877 ?
O40' H40'a . . .888 ?
O40' H40'b . . .918 ?
N40 C41 . . 1.488(7) ?
N40 C41' . . 1.490(6) ?
N40 H40 . . .922 ?
C41 C42 . . 1.512(8) ?
C41 H41a . . .963 ?
C41 H41b . . .955 ?
C42 N43 . . 1.485(7) ?
C42 H42a . . .955 ?
C42 H42b . . .956 ?
N43 C44 . . 1.497(7) ?
N43 H43 . . .929 ?
C44 C441 . . 1.505(8) ?
C44 H44a . . .952 ?
C44 H44b . . .952 ?
C441 C442 . . 1.376(8) ?
C441 C446 . . 1.399(7) ?
C442 C443 . . 1.398(9) ?
C442 H442 . . .956 ?
C443 C444 . . 1.388(9) ?
C443 H443 . . .958 ?
C444 C445 . . 1.392(9) ?
C444 H444 . . .956 ?
C445 C446 . . 1.373(9) ?
C445 H445 . . .955 ?
C446 O45 . . 1.398(7) ?
O45 C46 . . 1.407(7) ?
C46 C46' . . 1.490(10) ?
C46 H46a . . .960 ?
C46 H46b . . .956 ?
C41' C42' . . 1.491(8) ?
C41' H41'a . . .952 ?
C41' H41'b . . .966 ?
C42' N43' . . 1.480(7) ?
C42' H42'a . . .950 ?
C42' H42'b . . .962 ?
N43' C44' . . 1.483(7) ?
N43' H43' . . .925 ?
C44' C441' . . 1.529(8) ?
C44' H44'a . . .951 ?
C44' H44'b . . .953 ?
C441' C442' . . 1.385(9) ?
C441' C446' . . 1.393(9) ?
C442' C443' . . 1.376(9) ?
C442' H442' . . .965 ?
C443' C444' . . 1.391(10) ?
C443' H443' . . .964 ?
C444' C445' . . 1.361(10) ?
C444' H444' . . .964 ?
C445' C446' . . 1.391(8) ?
C445' H445' . . .976 ?
C446' O45' . . 1.382(7) ?
O45' C46' . . 1.450(8) ?
C46' H46'a . . .951 ?
C46' H46'b . . .969 ?
S1 O11 . . 1.433(4) ?
S1 O12 . . 1.483(5) ?
S1 O13 . . 1.461(5) ?
S1 O14 . . 1.470(4) ?
S1 O11' . . 1.62(3) ?
S1 O12' . . 1.49(5) ?
S1 O13' . . 1.40(4) ?
S1 O14' . . 1.54(6) ?
S2 O21 . . 1.476(5) ?
S2 O22 . . 1.469(4) ?
S2 O23 . . 1.462(4) ?
S2 O24 . . 1.481(4) ?
S2 O21' . . 1.55(2) ?
S2 O22' . . 1.48(2) ?
S2 O23' . . 1.50(3) ?
S2 O24' . . 1.44(2) ?
S3 O31 . . 1.469(5) ?
S3 O32 . . 1.485(4) ?
S3 O33 . . 1.484(4) ?
S3 O34 . . 1.469(5) ?
S4 O41 . . 1.486(4) ?
S4 O42 . . 1.473(4) ?
S4 O43 . . 1.469(5) ?
S4 O44 . . 1.493(4) ?
O01 H01a . . 1.084 ?
O01 H01b . . .930 ?
O02 H02a . . .796 ?
O02 H02b . . .859 ?
O03 H03a . . .961 ?
O03 H03b . . .957 ?
O04 H04a . . .767 ?
O04 H04b . . .524 ?
O05 H05a . . 1.129 ?
O05 H05b . . 1.198 ?
O06 H06a . . .986 ?
O06 H06b . . .908 ?
O07 H07b . . .868 ?
O07 H07a . . .703 ?
O08 H08a . . .814 ?
O08 H08b . . .924 ?
O09 H09a . . .987 ?
O09 H09b . . .926 ?
O010 H010a . . .980 ?
O010 H010b . . .890 ?
O013 H013a . . 1.070 ?
O013 H013b . . 1.118 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
