data_2203292
loop_
_publ_author_name
'Evain, Michel'
'Deniaud, David'
'Meslin, Jean Claude'
_publ_section_title
;
(1S,2S)-[1,1'-Bis(4-methoxyphenyl)-3,3'-(1,2-cyclohexanediyldinitrilo)diprop-
1-enethiolato-\k^4^S,N,N',S']nickel(II)
;
_journal_issue                 3
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m325
_journal_page_last             m327
_journal_volume                60
_journal_year                  2004
_chemical_formula_analytical   ?
_chemical_formula_iupac        '[Ni (C13 H14 N1 O1 S1)2]'
_chemical_formula_moiety       'C26 H28 N2 Ni1 O2 S2'
_chemical_formula_structural   ?
_chemical_formula_sum          'C26 H28 N2 Ni1 O2 S2'
_chemical_formula_weight       523.3
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic
;
(1S,2S)-[1,1'-Bis(4-methoxyphenyl)-3,3'-(1,2-cyclohexanediyldinitrilo)diprop-
1-enethiolato-\k^4^S,N,N',S']nickel(II)
;
_symmetry_cell_setting         orthorhombic
_symmetry_space_group_name_Hall 'P 2ac 2ab'
_symmetry_space_group_name_H-M 'P 21 21 21'
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90
_cell_formula_units_Z          12
_cell_length_a                 7.8637(4)
_cell_length_b                 29.1592(9)
_cell_length_c                 31.2637(9)
_cell_measurement_reflns_used  5378
_cell_measurement_temperature  150
_cell_measurement_theta_max    30.01
_cell_measurement_theta_min    2.940
_cell_volume                   7168.7(5)
_computing_cell_refinement     'HKL SCALEPACK'
_computing_data_collection     'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics  'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material JANA2000
_computing_structure_refinement 'JANA2000 (Petricek & Dusek, 2000)'
_computing_structure_solution  'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature    150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device     '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Nonius KappaCCD'
_diffrn_measurement_method     '\f and \w frames'
_diffrn_radiation_monochromator 'horizonally mounted graphite crystal'
_diffrn_radiation_type         'Mo K\a'
_diffrn_radiation_wavelength   0.71069
_diffrn_reflns_av_R_equivalents 0.0460
_diffrn_reflns_av_sigmaI/netI  0.0528
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_k_max     41
_diffrn_reflns_limit_k_min     -40
_diffrn_reflns_limit_l_max     25
_diffrn_reflns_limit_l_min     -43
_diffrn_reflns_number          44477
_diffrn_reflns_reduction_process ?
_diffrn_reflns_theta_full      30.01
_diffrn_reflns_theta_max       30.01
_diffrn_reflns_theta_min       2.94
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  1.013
_exptl_absorpt_correction_T_max 0.951
_exptl_absorpt_correction_T_min 0.794
_exptl_absorpt_correction_type Gaussian
_exptl_absorpt_process_details '(JANA2000; Petricek & Dusek, 2000)'
_exptl_crystal_colour          purple
_exptl_crystal_density_diffrn  1.45
_exptl_crystal_density_meas    ?
_exptl_crystal_description     'thick plate'
_exptl_crystal_F_000           3288
_exptl_crystal_size_max        0.33
_exptl_crystal_size_mid        0.21
_exptl_crystal_size_min        0.05
_exptl_crystal_size_rad        ?
_refine_diff_density_max       1.01
_refine_diff_density_min       -0.87
_refine_ls_abs_structure_details 'Flack (1983), 8572 Friedel pairs'
_refine_ls_abs_structure_Flack 0.046(15)
_refine_ls_extinction_coef     20.5(14)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref 2.24
_refine_ls_hydrogen_treatment  constr
_refine_ls_number_constraints  ?
_refine_ls_number_parameters   893
_refine_ls_number_reflns       20073
_refine_ls_number_restraints   ?
_refine_ls_restrained_S_all    ?
_refine_ls_R_factor_all        0.0875
_refine_ls_R_factor_gt         0.0682
_refine_ls_shift/su_max        0.0273
_refine_ls_shift/su_mean       0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details   'w = 1/[\s^2^(I)+0.001296I^2^]'
_refine_ls_weighting_scheme    sigma
_refine_ls_wR_factor_gt        0.1644
_refine_ls_wR_factor_ref       0.1689
_reflns_number_gt              16068
_reflns_number_total           20073
_reflns_threshold_expression   I>3\s(I)
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Nia 0.51158(7) 0.513453(16) 0.142005(16) 0.02286(15) Uani d . 1 . . Ni
Nib 0.49726(8) 0.489811(16) 0.474872(16) 0.02390(15) Uani d . 1 . . Ni
Nic 0.50944(8) 0.488803(17) 0.808353(16) 0.02392(15) Uani d . 1 . . Ni
S1a 0.52722(16) 0.46391(3) 0.09086(3) 0.0288(3) Uani d . 1 . . S
S1b 0.50288(18) 0.44914(3) 0.41739(3) 0.0306(3) Uani d . 1 . . S
S1c 0.50990(17) 0.43947(3) 0.75695(3) 0.0267(3) Uani d . 1 . . S
C2a 0.4793(6) 0.40921(12) 0.10811(13) 0.0242(12) Uani d . 1 . . C
C2b 0.4633(6) 0.39217(13) 0.42639(13) 0.0255(13) Uani d . 1 . . C
C2c 0.4735(6) 0.38435(13) 0.77470(13) 0.0244(12) Uani d . 1 . . C
C3a 0.4307(7) 0.39896(15) 0.14891(14) 0.0334(14) Uani d . 1 . . C
C3b 0.4298(8) 0.37418(15) 0.46585(16) 0.0437(18) Uani d . 1 . . C
C3c 0.4368(7) 0.37303(15) 0.81652(14) 0.0362(15) Uani d . 1 . . C
C4a 0.4151(7) 0.42845(15) 0.18426(14) 0.0327(15) Uani d . 1 . . C
C4b 0.4171(7) 0.39776(16) 0.50516(14) 0.0358(15) Uani d . 1 . . C
C4c 0.4267(7) 0.40270(15) 0.85176(14) 0.0340(15) Uani d . 1 . . C
N5a 0.4487(4) 0.47194(12) 0.18595(11) 0.0239(10) Uani d . 1 . . N
N5b 0.4448(5) 0.44136(11) 0.51345(11) 0.0232(10) Uani d . 1 . . N
N5c 0.4565(4) 0.44740(12) 0.85373(11) 0.0249(11) Uani d . 1 . . N
C6a 0.4169(3) 0.49594(13) 0.22752(13) 0.0265(13) Uani d . 1 . . C
C6b 0.4080(4) 0.45798(13) 0.55702(12) 0.0259(13) Uani d . 1 . . C
C6c 0.4235(4) 0.47142(13) 0.89473(13) 0.0278(13) Uani d . 1 . . C
C7a 0.4424(2) 0.46735(10) 0.26755(3) 0.0333(14) Uani d . 1 . . C
C7b 0.4404(2) 0.42408(9) 0.59306(3) 0.0278(13) Uani d . 1 . . C
C7c 0.4536(2) 0.44401(9) 0.93556(3) 0.0315(14) Uani d . 1 . . C
C8a 0.4219(3) 0.49695(4) 0.30762(6) 0.0371(16) Uani d . 1 . . C
C8b 0.4069(3) 0.44744(4) 0.63660(6) 0.0356(15) Uani d . 1 . . C
C8c 0.4237(3) 0.47407(4) 0.97444(6) 0.0382(15) Uani d . 1 . . C
C9a 0.5328(3) 0.53966(4) 0.30682(6) 0.0352(15) Uani d . 1 . . C
C9b 0.5121(3) 0.49129(4) 0.64145(6) 0.0321(13) Uani d . 1 . . C
C9c 0.5336(3) 0.51789(4) 0.97350(6) 0.0365(15) Uani d . 1 . . C
C10a 0.5000(2) 0.56836(9) 0.26675(3) 0.0310(13) Uani d . 1 . . C
C10b 0.4856(2) 0.52457(9) 0.60496(3) 0.0320(13) Uani d . 1 . . C
C10c 0.5022(2) 0.54468(9) 0.93255(3) 0.0312(13) Uani d . 1 . . C
C11a 0.5302(4) 0.53794(12) 0.22695(12) 0.0247(12) Uani d . 1 . . C
C11b 0.5198(4) 0.50112(11) 0.56257(12) 0.0244(12) Uani d . 1 . . C
C11c 0.5342(4) 0.51404(12) 0.89341(12) 0.0262(12) Uani d . 1 . . C
N12a 0.5107(5) 0.55999(11) 0.18487(10) 0.0233(10) Uani d . 1 . . N
N12b 0.4933(5) 0.52867(10) 0.52382(10) 0.0226(9) Uani d . 1 . . N
N12c 0.5115(5) 0.53527(10) 0.85135(10) 0.0214(9) Uani d . 1 . . N
C13a 0.4833(6) 0.60367(14) 0.18122(13) 0.0288(13) Uani d . 1 . . C
C13b 0.4653(6) 0.57240(14) 0.52569(13) 0.0299(14) Uani d . 1 . . C
C13c 0.4787(6) 0.57895(14) 0.84708(13) 0.0293(13) Uani d . 1 . . C
C14a 0.4677(6) 0.63017(13) 0.14353(14) 0.0303(14) Uani d . 1 . . C
C14b 0.4528(6) 0.60454(14) 0.49307(13) 0.0285(13) Uani d . 1 . . C
C14c 0.4663(6) 0.60464(14) 0.80935(13) 0.0308(14) Uani d . 1 . . C
C15a 0.5049(6) 0.61556(12) 0.10243(13) 0.0256(12) Uani d . 1 . . C
C15b 0.4941(6) 0.59691(13) 0.45066(13) 0.0259(12) Uani d . 1 . . C
C15c 0.5045(6) 0.59083(13) 0.76873(12) 0.0252(12) Uani d . 1 . . C
S16a 0.55888(15) 0.56023(4) 0.08987(3) 0.0267(3) Uani d . 1 . . S
S16b 0.54650(15) 0.54427(3) 0.42968(3) 0.0255(3) Uani d . 1 . . S
S16c 0.56023(16) 0.53520(4) 0.75620(4) 0.0296(3) Uani d . 1 . . S
C17a 0.4809(6) 0.37357(13) 0.07380(13) 0.0243(12) Uani d . 1 . . C
C17b 0.4581(6) 0.36271(13) 0.38715(13) 0.0267(13) Uani d . 1 . . C
C17c 0.4696(5) 0.34969(13) 0.73979(13) 0.0246(13) Uani d . 1 . . C
C18a 0.3686(6) 0.33736(14) 0.07404(13) 0.0290(14) Uani d . 1 . . C
C18b 0.3525(6) 0.32455(15) 0.38521(14) 0.0299(14) Uani d . 1 . . C
C18c 0.3527(6) 0.31309(15) 0.74036(15) 0.0297(14) Uani d . 1 . . C
C19a 0.3683(7) 0.30454(15) 0.04170(15) 0.0337(15) Uani d . 1 . . C
C19b 0.3465(6) 0.29602(15) 0.34913(14) 0.0299(14) Uani d . 1 . . C
C19c 0.3410(6) 0.28216(15) 0.70645(15) 0.0335(15) Uani d . 1 . . C
C20a 0.4829(5) 0.30752(12) 0.00821(12) 0.0253(12) Uani d . 1 . . C
C20b 0.4472(5) 0.30716(13) 0.31326(12) 0.0266(13) Uani d . 1 . . C
C20c 0.4482(5) 0.28754(13) 0.67144(13) 0.0291(13) Uani d . 1 . . C
C21a 0.5965(6) 0.34439(14) 0.00671(14) 0.0270(13) Uani d . 1 . . C
C21b 0.5473(6) 0.34670(15) 0.31469(13) 0.0306(14) Uani d . 1 . . C
C21c 0.5619(6) 0.32365(13) 0.67001(13) 0.0254(13) Uani d . 1 . . C
C22a 0.5961(6) 0.37678(14) 0.03897(14) 0.0261(13) Uani d . 1 . . C
C22b 0.5526(6) 0.37349(13) 0.35118(14) 0.0296(14) Uani d . 1 . . C
C22c 0.5725(6) 0.35432(13) 0.70403(13) 0.0240(12) Uani d . 1 . . C
C23a 0.4908(6) 0.64688(12) 0.06478(13) 0.0261(12) Uani d . 1 . . C
C23b 0.4896(6) 0.63446(12) 0.41850(12) 0.0246(12) Uani d . 1 . . C
C23c 0.4972(6) 0.62255(12) 0.73116(13) 0.0273(12) Uani d . 1 . . C
C24a 0.5847(6) 0.63811(14) 0.02711(15) 0.0308(14) Uani d . 1 . . C
C24b 0.6045(6) 0.63441(13) 0.38407(13) 0.0256(13) Uani d . 1 . . C
C24c 0.5992(6) 0.61535(14) 0.69528(14) 0.0279(14) Uani d . 1 . . C
C25a 0.5680(6) 0.66567(14) -0.00810(14) 0.0309(14) Uani d . 1 . . C
C25b 0.5998(6) 0.66738(14) 0.35268(13) 0.0264(13) Uani d . 1 . . C
C25c 0.5943(6) 0.64519(14) 0.66082(15) 0.0298(14) Uani d . 1 . . C
C26a 0.4602(4) 0.70318(13) -0.00700(13) 0.0279(13) Uani d . 1 . . C
C26b 0.4823(5) 0.70280(12) 0.35594(12) 0.0313(13) Uani d . 1 . . C
C26c 0.4827(5) 0.68278(12) 0.66170(12) 0.0267(13) Uani d . 1 . . C
C27a 0.3664(6) 0.71275(15) 0.02898(15) 0.0326(15) Uani d . 1 . . C
C27b 0.3669(6) 0.70421(14) 0.38944(15) 0.0304(14) Uani d . 1 . . C
C27c 0.3772(6) 0.69030(14) 0.69669(14) 0.0296(14) Uani d . 1 . . C
C28a 0.3828(6) 0.68494(15) 0.06534(14) 0.0287(14) Uani d . 1 . . C
C28b 0.3712(6) 0.67001(14) 0.42069(14) 0.0276(14) Uani d . 1 . . C
C28c 0.3858(6) 0.65984(14) 0.73157(14) 0.0294(14) Uani d . 1 . . C
O29a 0.4956(4) 0.27708(9) -0.02519(7) 0.0339(9) Uani d . 1 . . O
O29b 0.4549(4) 0.28182(9) 0.27667(7) 0.0322(10) Uani d . 1 . . O
O29c 0.4492(4) 0.25986(9) 0.63642(8) 0.0394(11) Uani d . 1 . . O
C30a 0.3903(2) 0.23667(5) -0.02235(5) 0.0375(16) Uani d . 1 . . C
C30b 0.3600(2) 0.23897(5) 0.27674(4) 0.0414(17) Uani d . 1 . . C
C30c 0.3416(2) 0.21984(5) 0.63642(5) 0.0427(17) Uani d . 1 . . C
O31a 0.4565(4) 0.72818(10) -0.04383(7) 0.0392(11) Uani d . 1 . . O
O31b 0.4883(4) 0.73454(9) 0.32303(7) 0.0375(10) Uani d . 1 . . O
O31c 0.4865(4) 0.71100(9) 0.62597(7) 0.0334(10) Uani d . 1 . . O
C32a 0.3612(3) 0.77068(5) -0.04364(4) 0.0491(19) Uani d . 1 . . C
C32b 0.3704(2) 0.77175(5) 0.32408(5) 0.0435(18) Uani d . 1 . . C
C32c 0.3858(2) 0.75174(5) 0.62780(4) 0.0389(17) Uani d . 1 . . C
H3a 0.4033 0.3658 0.1534 0.04 Uiso d . 1 . . H
H3b 0.4129 0.3402 0.466 0.0525 Uiso d . 1 . . H
H3c 0.4152 0.3397 0.8219 0.0434 Uiso d . 1 . . H
H4a 0.3738 0.4167 0.2125 0.0392 Uiso d . 1 . . H
H4b 0.3827 0.3807 0.5315 0.0429 Uiso d . 1 . . H
H4c 0.3925 0.3899 0.8802 0.0408 Uiso d . 1 . . H
H6a 0.2931 0.5036 0.2291 0.0318 Uiso d . 1 . . H
H6b 0.2823 0.4631 0.5584 0.0311 Uiso d . 1 . . H
H6c 0.2986 0.4778 0.8958 0.0334 Uiso d . 1 . . H
H7a1 0.5587 0.4535 0.2672 0.04 Uiso d . 1 . . H
H7a2 0.357 0.4419 0.2681 0.04 Uiso d . 1 . . H
H7b1 0.5611 0.4134 0.5918 0.0334 Uiso d . 1 . . H
H7b2 0.363 0.3971 0.5898 0.0334 Uiso d . 1 . . H
H7c1 0.5732 0.4324 0.9359 0.0378 Uiso d . 1 . . H
H7c2 0.3741 0.4173 0.9364 0.0378 Uiso d . 1 . . H
H8a1 0.4497 0.4783 0.3335 0.0445 Uiso d . 1 . . H
H8a2 0.3 0.5061 0.3108 0.0445 Uiso d . 1 . . H
H8b1 0.4359 0.4257 0.6602 0.0427 Uiso d . 1 . . H
H8b2 0.2833 0.455 0.6392 0.0427 Uiso d . 1 . . H
H8c1 0.4493 0.4562 1.001 0.0458 Uiso d . 1 . . H
H8c2 0.3007 0.4827 0.9759 0.0458 Uiso d . 1 . . H
H9a1 0.6553 0.5305 0.3078 0.0423 Uiso d . 1 . . H
H9a2 0.5094 0.5586 0.3328 0.0423 Uiso d . 1 . . H
H9b1 0.6354 0.4832 0.6435 0.0385 Uiso d . 1 . . H
H9b2 0.4825 0.5066 0.6691 0.0385 Uiso d . 1 . . H
H9c1 0.6565 0.5093 0.9753 0.0437 Uiso d . 1 . . H
H9c2 0.505 0.5375 0.9987 0.0437 Uiso d . 1 . . H
H10a1 0.3796 0.5794 0.2669 0.0372 Uiso d . 1 . . H
H10a2 0.5802 0.595 0.2662 0.0372 Uiso d . 1 . . H
H10b1 0.3659 0.5361 0.6055 0.0384 Uiso d . 1 . . H
H10b2 0.5646 0.5512 0.6083 0.0384 Uiso d . 1 . . H
H10c1 0.382 0.5559 0.9321 0.0375 Uiso d . 1 . . H
H10c2 0.5801 0.5718 0.9315 0.0375 Uiso d . 1 . . H
H11a 0.6539 0.53 0.2282 0.0296 Uiso d . 1 . . H
H11b 0.645 0.4954 0.564 0.0293 Uiso d . 1 . . H
H11c 0.6586 0.5071 0.8946 0.0315 Uiso d . 1 . . H
H13a 0.4732 0.6182 0.2101 0.0346 Uiso d . 1 . . H
H13b 0.4516 0.5826 0.556 0.0358 Uiso d . 1 . . H
H13c 0.4615 0.5942 0.8754 0.0352 Uiso d . 1 . . H
H14a 0.4262 0.6625 0.1462 0.0364 Uiso d . 1 . . H
H14b 0.4104 0.6358 0.5008 0.0342 Uiso d . 1 . . H
H14c 0.4248 0.637 0.8117 0.0369 Uiso d . 1 . . H
H18a 0.2857 0.3349 0.0982 0.0349 Uiso d . 1 . . H
H18b 0.279 0.3174 0.4104 0.0359 Uiso d . 1 . . H
H18c 0.2759 0.309 0.7656 0.0356 Uiso d . 1 . . H
H19a 0.2851 0.2786 0.0425 0.0404 Uiso d . 1 . . H
H19b 0.2718 0.2683 0.349 0.0358 Uiso d . 1 . . H
H19c 0.2568 0.2565 0.7072 0.0402 Uiso d . 1 . . H
H21a 0.6784 0.3476 -0.0176 0.0324 Uiso d . 1 . . H
H21b 0.6162 0.356 0.2892 0.0367 Uiso d . 1 . . H
H21c 0.6365 0.3276 0.6444 0.0305 Uiso d . 1 . . H
H22a 0.6794 0.4026 0.0371 0.0313 Uiso d . 1 . . H
H22b 0.6265 0.4014 0.3516 0.0355 Uiso d . 1 . . H
H22c 0.6557 0.3802 0.7028 0.0288 Uiso d . 1 . . H
H24a 0.6653 0.6116 0.0253 0.037 Uiso d . 1 . . H
H24b 0.6932 0.61 0.3818 0.0307 Uiso d . 1 . . H
H24c 0.6772 0.5883 0.6942 0.0335 Uiso d . 1 . . H
H25a 0.6344 0.6584 -0.0345 0.0371 Uiso d . 1 . . H
H25b 0.6802 0.6656 0.328 0.0316 Uiso d . 1 . . H
H25c 0.6702 0.6397 0.6357 0.0358 Uiso d . 1 . . H
H27a 0.2873 0.7396 0.0287 0.0391 Uiso d . 1 . . H
H27b 0.2816 0.7296 0.3911 0.0365 Uiso d . 1 . . H
H27c 0.2972 0.717 0.6968 0.0355 Uiso d . 1 . . H
H28a 0.3171 0.6923 0.0918 0.0344 Uiso d . 1 . . H
H28b 0.2884 0.671 0.445 0.0331 Uiso d . 1 . . H
H28c 0.3114 0.6648 0.7571 0.0353 Uiso d . 1 . . H
H30a1 0.268 0.246 -0.021 0.045 Uiso d . 1 . . H
H30a2 0.4092 0.217 -0.0481 0.045 Uiso d . 1 . . H
H30a3 0.4206 0.2191 0.004 0.045 Uiso d . 1 . . H
H30b1 0.2368 0.2455 0.2817 0.0496 Uiso d . 1 . . H
H30b2 0.3744 0.2233 0.2485 0.0496 Uiso d . 1 . . H
H30b3 0.4038 0.2187 0.3001 0.0496 Uiso d . 1 . . H
H30c1 0.2202 0.2295 0.6398 0.0512 Uiso d . 1 . . H
H30c2 0.3556 0.203 0.6088 0.0512 Uiso d . 1 . . H
H30c3 0.3742 0.1993 0.6607 0.0512 Uiso d . 1 . . H
H32a1 0.2393 0.7641 -0.0368 0.0589 Uiso d . 1 . . H
H32a2 0.4094 0.7918 -0.0216 0.0589 Uiso d . 1 . . H
H32a3 0.369 0.7854 -0.0724 0.0589 Uiso d . 1 . . H
H32b1 0.2517 0.7594 0.3236 0.0522 Uiso d . 1 . . H
H32b2 0.388 0.79 0.3508 0.0522 Uiso d . 1 . . H
H32b3 0.3888 0.7919 0.2986 0.0522 Uiso d . 1 . . H
H32c1 0.2637 0.7433 0.632 0.0466 Uiso d . 1 . . H
H32c2 0.4247 0.7712 0.6522 0.0466 Uiso d . 1 . . H
H32c3 0.3986 0.7692 0.6005 0.0466 Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Nia 0.0222(3) 0.0258(2) 0.0206(2) -0.0009(3) 0.0017(3) -0.0020(2) Ni
Nib 0.0237(3) 0.0272(2) 0.0208(3) 0.0005(3) 0.0012(3) 0.0012(2) Ni
Nic 0.0239(3) 0.0276(2) 0.0203(3) 0.0002(3) 0.0016(2) 0.0005(2) Ni
S1a 0.0382(7) 0.0246(5) 0.0237(5) -0.0052(5) 0.0066(5) -0.0025(4) S
S1b 0.0409(7) 0.0274(5) 0.0234(5) -0.0030(6) 0.0045(6) 0.0003(4) S
S1c 0.0328(6) 0.0246(4) 0.0228(5) -0.0036(5) 0.0055(5) 0.0008(4) S
C2a 0.020(2) 0.0202(17) 0.033(2) 0.0015(17) 0.004(2) -0.0001(15) C
C2b 0.022(2) 0.0269(19) 0.028(2) 0.0041(17) 0.0022(19) 0.0011(16) C
C2c 0.021(2) 0.0258(18) 0.026(2) 0.0030(18) 0.0047(19) 0.0012(16) C
C3a 0.047(3) 0.027(2) 0.026(2) -0.005(2) 0.001(2) 0.0018(18) C
C3b 0.066(4) 0.026(2) 0.039(3) -0.009(2) 0.002(3) 0.000(2) C
C3c 0.052(3) 0.031(2) 0.025(2) -0.001(2) 0.001(2) 0.0069(18) C
C4a 0.041(3) 0.036(2) 0.022(2) -0.001(2) 0.013(2) 0.0047(18) C
C4b 0.047(3) 0.036(2) 0.025(2) -0.013(2) -0.002(2) 0.0027(19) C
C4c 0.041(3) 0.034(2) 0.027(2) 0.003(2) 0.006(2) 0.0096(19) C
N5a 0.0142(18) 0.0316(17) 0.0257(18) 0.0011(14) -0.0038(15) -0.0040(14) N
N5b 0.0221(19) 0.0294(17) 0.0181(17) 0.0009(15) 0.0034(15) -0.0012(14) N
N5c 0.0137(18) 0.0312(18) 0.0297(19) 0.0032(14) 0.0036(15) -0.0029(15) N
C6a 0.009(2) 0.041(2) 0.029(2) 0.0031(17) 0.0025(18) -0.0048(18) C
C6b 0.020(2) 0.035(2) 0.023(2) 0.0000(19) -0.0012(18) 0.0008(18) C
C6c 0.015(2) 0.045(2) 0.023(2) 0.0033(19) 0.0038(18) 0.0046(19) C
C7a 0.034(3) 0.043(3) 0.023(2) 0.001(2) 0.006(2) 0.0052(19) C
C7b 0.023(2) 0.036(2) 0.024(2) 0.0013(19) -0.002(2) 0.0007(18) C
C7c 0.028(3) 0.041(2) 0.025(2) 0.008(2) 0.005(2) 0.0091(18) C
C8a 0.034(3) 0.056(3) 0.021(2) 0.002(2) 0.002(2) 0.000(2) C
C8b 0.032(3) 0.049(3) 0.026(2) 0.001(2) 0.005(2) 0.003(2) C
C8c 0.035(3) 0.057(3) 0.024(2) 0.008(2) 0.003(2) 0.011(2) C
C9a 0.036(3) 0.055(3) 0.016(2) 0.002(2) -0.006(2) -0.0053(19) C
C9b 0.027(2) 0.052(2) 0.0165(19) 0.004(2) 0.000(2) -0.0018(18) C
C9c 0.036(3) 0.055(3) 0.018(2) 0.005(2) -0.004(2) -0.012(2) C
C10a 0.033(3) 0.042(2) 0.0180(19) -0.005(3) -0.001(2) -0.0036(16) C
C10b 0.029(3) 0.045(2) 0.022(2) 0.000(2) 0.003(2) -0.0001(17) C
C10c 0.026(2) 0.049(2) 0.0193(19) 0.004(3) 0.002(2) -0.0030(17) C
C11a 0.021(2) 0.036(2) 0.0168(19) 0.0016(18) 0.0041(17) -0.0051(16) C
C11b 0.024(2) 0.032(2) 0.0172(19) -0.0042(18) 0.0063(19) 0.0048(14) C
C11c 0.022(2) 0.036(2) 0.021(2) -0.0005(19) 0.0007(17) -0.0036(17) C
N12a 0.0181(18) 0.0338(16) 0.0178(16) 0.0007(18) 0.0029(16) -0.0072(13) N
N12b 0.0235(18) 0.0296(15) 0.0147(15) -0.0001(18) -0.0021(16) -0.0016(12) N
N12c 0.0179(17) 0.0290(16) 0.0171(15) 0.0033(16) 0.0004(15) -0.0006(12) N
C13a 0.030(3) 0.035(2) 0.021(2) -0.001(2) -0.004(2) -0.0046(16) C
C13b 0.032(3) 0.032(2) 0.026(2) -0.0021(19) -0.003(2) 0.0020(17) C
C13c 0.032(3) 0.040(2) 0.0161(19) -0.003(2) -0.001(2) -0.0076(16) C
C14a 0.030(3) 0.0209(18) 0.040(3) -0.0054(17) -0.008(2) -0.0042(17) C
C14b 0.032(3) 0.026(2) 0.028(2) 0.0007(18) 0.005(2) -0.0042(17) C
C14c 0.042(3) 0.0245(19) 0.026(2) -0.002(2) -0.005(2) -0.0058(16) C
C15a 0.026(2) 0.0244(18) 0.026(2) -0.006(2) 0.004(2) -0.0067(15) C
C15b 0.021(2) 0.0260(18) 0.031(2) -0.001(2) -0.006(2) 0.0026(16) C
C15c 0.026(2) 0.0269(18) 0.023(2) 0.001(2) 0.000(2) -0.0057(15) C
S16a 0.0308(6) 0.0247(5) 0.0246(5) 0.0039(4) 0.0068(5) -0.0003(4) S
S16b 0.0317(6) 0.0233(5) 0.0217(5) 0.0025(4) 0.0060(5) 0.0022(4) S
S16c 0.0399(7) 0.0242(5) 0.0248(5) 0.0043(5) 0.0086(5) 0.0009(4) S
C17a 0.024(2) 0.0267(18) 0.022(2) 0.0077(19) -0.0043(19) -0.0017(15) C
C17b 0.027(3) 0.0233(19) 0.030(2) 0.0020(17) -0.005(2) 0.0077(17) C
C17c 0.022(2) 0.0247(19) 0.028(2) 0.0010(17) -0.0035(19) 0.0055(16) C
C18a 0.038(3) 0.028(2) 0.021(2) -0.005(2) 0.005(2) 0.0025(18) C
C18b 0.036(3) 0.030(2) 0.023(2) -0.003(2) 0.001(2) 0.0010(18) C
C18c 0.032(3) 0.026(2) 0.031(3) -0.0031(19) 0.008(2) 0.0020(19) C
C19a 0.041(3) 0.030(2) 0.030(2) -0.005(2) -0.003(2) -0.0008(19) C
C19b 0.032(3) 0.030(2) 0.028(2) -0.0022(19) -0.003(2) 0.0036(19) C
C19c 0.035(3) 0.028(2) 0.038(3) -0.003(2) 0.001(2) 0.006(2) C
C20a 0.024(2) 0.0249(18) 0.027(2) 0.0040(19) -0.002(2) -0.0051(15) C
C20b 0.030(2) 0.032(2) 0.019(2) 0.0087(18) -0.0084(19) 0.0002(16) C
C20c 0.030(3) 0.025(2) 0.032(2) 0.0016(18) 0.008(2) -0.0030(18) C
C21a 0.029(3) 0.023(2) 0.028(2) 0.0034(18) 0.007(2) 0.0012(17) C
C21b 0.033(3) 0.032(2) 0.026(2) 0.0038(19) 0.003(2) 0.0091(17) C
C21c 0.027(2) 0.024(2) 0.025(2) -0.0009(17) 0.008(2) 0.0027(16) C
C22a 0.024(2) 0.024(2) 0.029(2) 0.0033(18) 0.000(2) -0.0005(17) C
C22b 0.033(3) 0.0219(19) 0.034(2) 0.0019(18) 0.002(2) 0.0049(17) C
C22c 0.027(2) 0.0214(19) 0.023(2) 0.0019(17) 0.0006(19) -0.0008(16) C
C23a 0.025(2) 0.0238(18) 0.030(2) 0.002(2) -0.003(2) -0.0047(15) C
C23b 0.029(2) 0.0210(17) 0.023(2) -0.008(2) -0.003(2) -0.0014(14) C
C23c 0.028(2) 0.0229(18) 0.031(2) -0.003(2) -0.001(2) -0.0020(15) C
C24a 0.031(3) 0.021(2) 0.040(3) 0.0019(18) -0.001(2) -0.0066(19) C
C24b 0.027(2) 0.023(2) 0.027(2) 0.0010(18) -0.0009(19) 0.0048(17) C
C24c 0.027(3) 0.025(2) 0.032(2) 0.0036(18) 0.004(2) -0.0055(18) C
C25a 0.035(3) 0.026(2) 0.031(2) 0.003(2) 0.007(2) -0.0040(18) C
C25b 0.033(3) 0.026(2) 0.019(2) -0.0004(18) 0.0003(19) 0.0034(17) C
C25c 0.028(3) 0.022(2) 0.040(3) 0.0004(18) 0.011(2) -0.0019(18) C
C26a 0.025(3) 0.028(2) 0.030(2) -0.0010(18) -0.002(2) -0.0048(17) C
C26b 0.039(3) 0.0280(19) 0.027(2) -0.004(2) 0.003(2) 0.0061(16) C
C26c 0.031(3) 0.0257(18) 0.023(2) -0.003(2) 0.000(2) -0.0038(15) C
C27a 0.036(3) 0.029(2) 0.033(3) 0.008(2) 0.001(2) -0.0031(19) C
C27b 0.031(3) 0.025(2) 0.035(3) -0.0007(19) 0.000(2) -0.0029(19) C
C27c 0.034(3) 0.025(2) 0.031(2) 0.0058(19) 0.004(2) 0.0012(18) C
C28a 0.028(3) 0.032(2) 0.026(2) 0.0031(19) 0.005(2) -0.0039(18) C
C28b 0.030(3) 0.026(2) 0.026(2) -0.0001(18) 0.003(2) 0.0010(18) C
C28c 0.039(3) 0.024(2) 0.026(2) 0.002(2) 0.002(2) -0.0046(17) C
O29a 0.0414(19) 0.0336(14) 0.0267(15) -0.0096(18) 0.0058(17) -0.0083(12) O
O29b 0.040(2) 0.0263(15) 0.0303(16) -0.0036(14) -0.0019(15) -0.0021(12) O
O29c 0.046(2) 0.0327(16) 0.0396(19) -0.0138(15) 0.0082(18) -0.0095(14) O
C30a 0.048(3) 0.029(2) 0.036(3) -0.006(2) 0.002(2) -0.009(2) C
C30b 0.052(3) 0.036(3) 0.036(3) -0.009(2) -0.003(3) -0.007(2) C
C30c 0.056(4) 0.033(3) 0.039(3) -0.016(2) 0.009(3) -0.012(2) C
O31a 0.054(2) 0.0360(16) 0.0275(16) 0.0132(17) 0.0025(17) 0.0049(13) O
O31b 0.041(2) 0.0371(15) 0.0340(17) 0.0108(18) 0.0069(17) 0.0144(13) O
O31c 0.046(2) 0.0280(14) 0.0266(15) 0.0030(17) 0.0048(17) 0.0042(11) O
C32a 0.061(4) 0.038(3) 0.049(3) 0.017(3) 0.000(3) -0.001(2) C
C32b 0.056(4) 0.036(3) 0.039(3) 0.010(3) 0.004(3) 0.015(2) C
C32c 0.049(3) 0.029(2) 0.039(3) 0.008(2) -0.001(3) -0.001(2) C
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni 0.339 1.112 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
S 0.125 0.123 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1'
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
S1a Nia N5a . . . 97.14(11) no
S1a Nia N12a . . . 175.52(11) no
S1a Nia S16a . . . 81.58(4) no
N5a Nia N12a . . . 86.80(14) no
N5a Nia S16a . . . 174.61(11) no
N12a Nia S16a . . . 94.68(10) no
S1b Nib N5b . . . 97.16(10) no
S1b Nib N12b . . . 176.89(10) no
S1b Nib S16b . . . 81.68(4) no
N5b Nib N12b . . . 85.92(14) no
N5b Nib S16b . . . 177.53(12) no
N12b Nib S16b . . . 95.22(10) no
S1c Nic N5c . . . 97.60(11) no
S1c Nic N12c . . . 176.55(10) no
S1c Nic S16c . . . 81.65(4) no
N5c Nic N12c . . . 85.84(14) no
N5c Nic S16c . . . 177.96(11) no
N12c Nic S16c . . . 94.91(10) no
C3a C2a C17a . . . 121.4(3) no
C3b C2b C17b . . . 120.9(4) no
C3c C2c C17c . . . 121.9(4) no
C2a C3a C4a . . . 128.7(4) no
C2b C3b C4b . . . 127.8(4) no
C2c C3c C4c . . . 127.5(4) no
C3a C4a N5a . . . 127.8(4) no
C3b C4b N5b . . . 129.1(4) no
C3c C4c N5c . . . 129.2(4) no
C4a N5a C6a . . . 117.3(3) no
C4b N5b C6b . . . 117.8(3) no
C4c N5c C6c . . . 118.2(3) no
N5a C6a C7a . . . 115.9(3) no
N5a C6a C11a . . . 105.6(3) no
C7a C6a C11a . . . 112.1(3) no
N5b C6b C7b . . . 116.0(3) no
N5b C6b C11b . . . 105.0(3) no
C7b C6b C11b . . . 110.5(3) no
N5c C6c C7c . . . 116.7(3) no
N5c C6c C11c . . . 105.2(3) no
C7c C6c C11c . . . 111.3(3) no
C6a C7a C8a . . . 110.6(2) no
C6b C7b C8b . . . 109.7(2) no
C6c C7c C8c . . . 110.1(2) no
C7a C8a C9a . . . 112.84(16) no
C7b C8b C9b . . . 111.32(16) no
C7c C8c C9c . . . 112.09(16) no
C8a C9a C10a . . . 111.42(16) no
C8b C9b C10b . . . 112.78(16) no
C8c C9c C10c . . . 110.55(16) no
C9a C10a C11a . . . 108.6(2) no
C9b C10b C11b . . . 110.2(2) no
C9c C10c C11c . . . 110.2(2) no
C6a C11a C10a . . . 111.3(3) no
C6a C11a N12a . . . 107.6(3) no
C10a C11a N12a . . . 116.9(3) no
C6b C11b C10b . . . 111.4(3) no
C6b C11b N12b . . . 105.8(3) no
C10b C11b N12b . . . 116.7(3) no
C6c C11c C10c . . . 111.1(3) no
C6c C11c N12c . . . 107.5(3) no
C10c C11c N12c . . . 116.7(3) no
C11a N12a C13a . . . 121.7(3) no
C11b N12b C13b . . . 121.7(3) no
C11c N12c C13c . . . 121.9(3) no
N12a C13a C14a . . . 128.6(4) no
N12b C13b C14b . . . 130.0(4) no
N12c C13c C14c . . . 128.4(4) no
C13a C14a C15a . . . 125.9(4) no
C13b C14b C15b . . . 125.4(4) no
C13c C14c C15c . . . 127.6(4) no
C14a C15a C23a . . . 121.8(3) no
C14b C15b C23b . . . 121.6(3) no
C14c C15c C23c . . . 122.6(4) no
C2a C17a C18a . . . 121.6(4) no
C2a C17a C22a . . . 120.7(4) no
C18a C17a C22a . . . 117.7(4) no
C2b C17b C18b . . . 120.7(4) no
C2b C17b C22b . . . 121.4(4) no
C18b C17b C22b . . . 117.8(4) no
C2c C17c C18c . . . 121.2(4) no
C2c C17c C22c . . . 120.9(4) no
C18c C17c C22c . . . 117.7(4) no
C17a C18a C19a . . . 121.6(4) no
C17b C18b C19b . . . 122.0(4) no
C17c C18c C19c . . . 121.6(4) no
C18a C19a C20a . . . 120.3(4) no
C18b C19b C20b . . . 118.9(4) no
C18c C19c C20c . . . 119.0(4) no
C19a C20a C21a . . . 119.3(4) no
C19a C20a O29a . . . 125.6(3) no
C21a C20a O29a . . . 115.1(3) no
C19b C20b C21b . . . 118.8(4) no
C19b C20b O29b . . . 124.5(3) no
C21b C20b O29b . . . 116.7(3) no
C19c C20c C21c . . . 120.3(4) no
C19c C20c O29c . . . 124.7(4) no
C21c C20c O29c . . . 115.0(3) no
C20a C21a C22a . . . 120.0(4) no
C20b C21b C22b . . . 120.6(4) no
C20c C21c C22c . . . 120.2(4) no
C17a C22a C21a . . . 121.1(4) no
C17b C22b C21b . . . 121.7(4) no
C17c C22c C21c . . . 121.2(4) no
C15a C23a C24a . . . 120.5(4) no
C15a C23a C28a . . . 121.4(4) no
C24a C23a C28a . . . 118.1(4) no
C15b C23b C24b . . . 120.1(4) no
C15b C23b C28b . . . 122.0(4) no
C24b C23b C28b . . . 117.9(4) no
C15c C23c C24c . . . 121.1(4) no
C15c C23c C28c . . . 119.9(4) no
C24c C23c C28c . . . 119.0(4) no
C23a C24a C25a . . . 120.9(4) no
C23b C24b C25b . . . 121.9(4) no
C23c C24c C25c . . . 121.0(4) no
C24a C25a C26a . . . 120.2(4) no
C24b C25b C26b . . . 119.1(4) no
C24c C25c C26c . . . 119.5(4) no
C25a C26a C27a . . . 120.6(4) no
C25a C26a O31a . . . 114.5(4) no
C27a C26a O31a . . . 124.8(3) no
C25b C26b C27b . . . 120.8(4) no
C25b C26b O31b . . . 114.8(3) no
C27b C26b O31b . . . 124.3(4) no
C25c C26c C27c . . . 120.8(4) no
C25c C26c O31c . . . 115.7(3) no
C27c C26c O31c . . . 123.5(3) no
C26a C27a C28a . . . 119.8(4) no
C26b C27b C28b . . . 119.4(4) no
C26c C27c C28c . . . 118.8(4) no
C23a C28a C27a . . . 120.3(4) no
C23b C28b C27b . . . 120.8(4) no
C23c C28c C27c . . . 121.0(4) no
C20a O29a C30a . . . 116.0(2) no
C20b O29b C30b . . . 116.2(2) no
C20c O29c C30c . . . 118.5(3) no
C26a O31a C32a . . . 117.7(2) no
C26b O31b C32b . . . 117.9(3) no
C26c O31c C32c . . . 116.7(2) no
H7a1 C7a H7a2 . . . 108.3 no
H7b1 C7b H7b2 . . . 109.2 no
H7c1 C7c H7c2 . . . 108.8 no
H8a1 C8a H8a2 . . . 105.88 no
H8b1 C8b H8b2 . . . 107.55 no
H8c1 C8c H8c2 . . . 106.71 no
H9a1 C9a H9a2 . . . 107.45 no
H9b1 C9b H9b2 . . . 105.95 no
H9c1 C9c H9c2 . . . 108.37 no
H10a1 C10a H10a2 . . . 110.3 no
H10b1 C10b H10b2 . . . 108.7 no
H10c1 C10c H10c2 . . . 108.7 no
H30a1 C30a H30a2 . . . 109.47 no
H30a1 C30a H30a3 . . . 109.47 no
H30a2 C30a H30a3 . . . 109.47 no
H30b1 C30b H30b2 . . . 109.47 no
H30b1 C30b H30b3 . . . 109.47 no
H30b2 C30b H30b3 . . . 109.47 no
H30c1 C30c H30c2 . . . 109.47 no
H30c1 C30c H30c3 . . . 109.47 no
H30c2 C30c H30c3 . . . 109.47 no
H32a1 C32a H32a2 . . . 109.47 no
H32a1 C32a H32a3 . . . 109.47 no
H32a2 C32a H32a3 . . . 109.47 no
H32b1 C32b H32b2 . . . 109.47 no
H32b1 C32b H32b3 . . . 109.47 no
H32b2 C32b H32b3 . . . 109.47 no
H32c1 C32c H32c2 . . . 109.47 no
H32c1 C32c H32c3 . . . 109.47 no
H32c2 C32c H32c3 . . . 109.47 no
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
Nia S1a . . 2.1584(11) yes
Nia N5a . . 1.897(3) yes
Nia N12a . . 1.907(3) yes
Nia S16a . . 2.1578(12) yes
Nib S1b . . 2.1537(11) yes
Nib N5b . . 1.903(3) yes
Nib N12b . . 1.905(3) yes
Nib S16b . . 2.1604(11) yes
Nic S1c . . 2.1569(11) yes
Nic N5c . . 1.909(3) yes
Nic N12c . . 1.909(3) yes
Nic S16c . . 2.1560(12) yes
S1a C2a . . 1.726(4) no
S1b C2b . . 1.713(4) no
S1c C2c . . 1.724(4) no
S16a C15a . . 1.714(4) no
S16b C15b . . 1.719(4) no
S16c C15c . . 1.725(4) no
C2a C3a . . 1.365(6) no
C2a C17a . . 1.494(5) no
C2b C3b . . 1.366(6) no
C2b C17b . . 1.498(6) no
C2c C3c . . 1.379(6) no
C2c C17c . . 1.488(6) no
C3a C4a . . 1.406(6) no
C3b C4b . . 1.412(7) no
C3c C4c . . 1.403(6) no
C4a N5a . . 1.296(6) no
C4b N5b . . 1.316(6) no
C4c N5c . . 1.326(6) no
N5a C6a . . 1.497(5) no
N5b C6b . . 1.474(5) no
N5c C6c . . 1.484(5) no
C6a C7a . . 1.517(4) no
C6a C11a . . 1.515(5) no
C6b C7b . . 1.520(4) no
C6b C11b . . 1.545(5) no
C6c C7c . . 1.525(4) no
C6c C11c . . 1.518(5) no
C7a C8a . . 1.530(3) no
C7b C8b . . 1.545(2) no
C7c C8c . . 1.517(2) no
C8a C9a . . 1.521(2) no
C8b C9b . . 1.530(2) no
C8c C9c . . 1.543(2) no
C9a C10a . . 1.528(2) no
C9b C10b . . 1.512(3) no
C9c C10c . . 1.520(2) no
C10a C11a . . 1.546(4) no
C10b C11b . . 1.515(4) no
C10c C11c . . 1.536(4) no
C11a N12a . . 1.472(5) no
C11b N12b . . 1.469(5) no
C11c N12c . . 1.464(5) no
N12a C13a . . 1.297(5) no
N12b C13b . . 1.295(5) no
N12c C13c . . 1.306(5) no
C13a C14a . . 1.414(6) no
C13b C14b . . 1.388(6) no
C13c C14c . . 1.401(6) no
C14a C15a . . 1.385(6) no
C14b C15b . . 1.383(6) no
C14c C15c . . 1.366(6) no
C15a C23a . . 1.494(6) no
C15b C23b . . 1.487(5) no
C15c C23c . . 1.496(5) no
C17a C18a . . 1.376(6) no
C17a C22a . . 1.419(6) no
C17b C18b . . 1.390(6) no
C17b C22b . . 1.384(6) no
C17c C18c . . 1.409(6) no
C17c C22c . . 1.387(6) no
C18a C19a . . 1.392(6) no
C18b C19b . . 1.402(6) no
C18c C19c . . 1.395(6) no
C19a C20a . . 1.384(6) no
C19b C20b . . 1.411(6) no
C19c C20c . . 1.391(6) no
C20a C21a . . 1.398(6) no
C20a O29a . . 1.374(4) no
C20b C21b . . 1.397(6) no
C20b O29b . . 1.363(5) no
C20c C21c . . 1.382(6) no
C20c O29c . . 1.360(5) no
C21a C22a . . 1.382(6) no
C21b C22b . . 1.383(6) no
C21c C22c . . 1.392(6) no
C23a C24a . . 1.413(6) no
C23a C28a . . 1.398(6) no
C23b C24b . . 1.406(6) no
C23b C28b . . 1.395(6) no
C23c C24c . . 1.395(6) no
C23c C28c . . 1.397(6) no
C24a C25a . . 1.369(6) no
C24b C25b . . 1.374(6) no
C24c C25c . . 1.385(6) no
C25a C26a . . 1.384(6) no
C25b C26b . . 1.389(6) no
C25c C26c . . 1.404(6) no
C26a C27a . . 1.374(6) no
C26a O31a . . 1.363(5) no
C26b C27b . . 1.387(6) no
C26b O31b . . 1.385(4) no
C26c C27c . . 1.390(6) no
C26c O31c . . 1.388(4) no
C27a C28a . . 1.402(6) no
C27b C28b . . 1.396(6) no
C27c C28c . . 1.408(6) no
O29a C30a . . 1.443(3) no
O29b C30b . . 1.455(3) no
O29c C30c . . 1.441(3) no
O31a C32a . . 1.448(3) no
O31b C32b . . 1.428(3) no
O31c C32c . . 1.429(3) no
C3a H3a . . 1.000 no
C3b H3b . . 1.000 no
C3c H3c . . 1.000 no
C4a H4a . . 1.000 no
C4b H4b . . 1.000 no
C4c H4c . . 1.000 no
C6a H6a . . 1.000 no
C6b H6b . . 1.000 no
C6c H6c . . 1.000 no
C7a H7a1 . . 1.0000 no
C7a H7a2 . . 1.000 no
C7b H7b1 . . 1.0000 no
C7b H7b2 . . 1.000 no
C7c H7c1 . . 1.0000 no
C7c H7c2 . . 1.000 no
C8a H8a1 . . 1.0000 no
C8a H8a2 . . 1.000 no
C8b H8b1 . . 1.0000 no
C8b H8b2 . . 1.000 no
C8c H8c1 . . 1.0000 no
C8c H8c2 . . 1.000 no
C9a H9a1 . . 1.000 no
C9a H9a2 . . 1.0000 no
C9b H9b1 . . 1.000 no
C9b H9b2 . . 1.0000 no
C9c H9c1 . . 1.000 no
C9c H9c2 . . 1.0000 no
C10a H10a1 . . 1.0000 no
C10a H10a2 . . 1.000 no
C10b H10b1 . . 1.0000 no
C10b H10b2 . . 1.000 no
C10c H10c1 . . 1.0000 no
C10c H10c2 . . 1.000 no
C11a H11a . . 1.000 no
C11b H11b . . 1.000 no
C11c H11c . . 1.000 no
C13a H13a . . 1.000 no
C13b H13b . . 1.000 no
C13c H13c . . 1.000 no
C14a H14a . . 1.000 no
C14b H14b . . 1.000 no
C14c H14c . . 1.000 no
C18a H18a . . 1.000 no
C18b H18b . . 1.000 no
C18c H18c . . 1.000 no
C19a H19a . . 1.000 no
C19b H19b . . 1.000 no
C19c H19c . . 1.000 no
C21a H21a . . 1.000 no
C21b H21b . . 1.000 no
C21c H21c . . 1.000 no
C22a H22a . . 1.000 no
C22b H22b . . 1.000 no
C22c H22c . . 1.000 no
C24a H24a . . 1.000 no
C24b H24b . . 1.000 no
C24c H24c . . 1.000 no
C25a H25a . . 1.000 no
C25b H25b . . 1.000 no
C25c H25c . . 1.000 no
C27a H27a . . 1.000 no
C27b H27b . . 1.000 no
C27c H27c . . 1.000 no
C28a H28a . . 1.000 no
C28b H28b . . 1.000 no
C28c H28c . . 1.000 no
C30a H30a1 . . 1.0000 no
C30a H30a2 . . 1.0000 no
C30a H30a3 . . 1.0000 no
C30b H30b1 . . 1.0000 no
C30b H30b2 . . 1.0000 no
C30b H30b3 . . 1.0000 no
C30c H30c1 . . 1.0000 no
C30c H30c2 . . 1.0000 no
C30c H30c3 . . 1.0000 no
C32a H32a1 . . 1.000 no
C32a H32a2 . . 1.0000 no
C32a H32a3 . . 1.0000 no
C32b H32b1 . . 1.0000 no
C32b H32b2 . . 1.0000 no
C32b H32b3 . . 1.0000 no
C32c H32c1 . . 1.0000 no
C32c H32c2 . . 1.0000 no
C32c H32c3 . . 1.0000 no