#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309115.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_4309115
loop_
_publ_author_name
'Tomoyuki Akutagawa'
'Kazumasa Matsuura'
'Asako Hashimoto'
'Takayoshi Nakamura'
_publ_section_title
;
Magnetism of [Ni(dmit)2] Salts with [Meso- and (1S,
2S)-Diphenyl-1,2-Ethanediammonium]([18]crown-6)2 Supramolecular Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4454
_journal_page_last               4456
_journal_paper_doi               10.1021/ic050241d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C106 H132 N4 O24 Ni5 S50 '
_chemical_formula_sum            'C106 H132 N4 Ni5 O24 S50'
_chemical_formula_weight         3742.72
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                96.66(1)
_cell_angle_beta                 93.658(1)
_cell_angle_gamma                118.535(8)
_cell_formula_units_Z            1
_cell_length_a                   15.729(3)
_cell_length_b                   16.030(3)
_cell_length_c                   17.204(5)
_cell_measurement_reflns_used    59992
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3749.6(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9560
_diffrn_measured_fraction_theta_max 0.9560
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            98870
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1834
_refine_ls_number_reflns         23812
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.9990
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    10165.1000    14207.8000    4363.5100
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                23732
_reflns_number_total             27509
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic050241dsi20050216_021836.cif
_cod_data_source_block           '_matsuni__________________'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3749(1)
_cod_original_formula_sum        'C106 H132 N4 O24 Ni5 S50 '
_cod_database_code               4309115
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni(1) Ni 0.67062(6) 0.63130(6) 0.67061(5) 0.0215(2) Uani 1.00 1 d . . .
Ni(2) Ni 0.43798(6) 0.41296(6) 0.72323(5) 0.0204(2) Uani 1.00 1 d . . .
Ni(3) Ni 0.31154(6) 0.37917(6) 0.92005(5) 0.0215(2) Uani 1.00 1 d . . .
Ni(4) Ni 0.03599(6) 0.14600(6) 0.90586(5) 0.0228(2) Uani 1.00 1 d . . .
Ni(5) Ni -0.12675(7) 0.40944(6) 0.82260(5) 0.0221(2) Uani 1.00 1 d . . .
S(1) S 0.7473(1) 0.7628(1) 0.75581(9) 0.0255(4) Uani 1.00 1 d . . .
S(2) S 0.8818(1) 0.8124(1) 0.90969(9) 0.0267(4) Uani 1.00 1 d . . .
S(3) S 0.9817(1) 0.7665(1) 1.03631(9) 0.0359(5) Uani 1.00 1 d . . .
S(4) S 0.8648(1) 0.6243(1) 0.89000(9) 0.0262(4) Uani 1.00 1 d . . .
S(5) S 0.7313(1) 0.5587(1) 0.73268(9) 0.0243(4) Uani 1.00 1 d . . .
S(6) S 0.5962(1) 0.5015(1) 0.58347(9) 0.0238(4) Uani 1.00 1 d . . .
S(7) S 0.4617(1) 0.4510(1) 0.42936(9) 0.0280(4) Uani 1.00 1 d . . .
S(8) S 0.3481(1) 0.4952(1) 0.3106(1) 0.0416(5) Uani 1.00 1 d . . .
S(9) S 0.4755(1) 0.6382(1) 0.4516(1) 0.0321(4) Uani 1.00 1 d . . .
S(10) S 0.6102(1) 0.7034(1) 0.60739(9) 0.0276(4) Uani 1.00 1 d . . .
S(11) S 0.5039(1) 0.5409(1) 0.81059(9) 0.0253(4) Uani 1.00 1 d . . .
S(12) S 0.6369(1) 0.5980(1) 0.96513(9) 0.0266(4) Uani 1.00 1 d . . .
S(13) S 0.7508(1) 0.5611(1) 1.08836(9) 0.0333(4) Uani 1.00 1 d . . .
S(14) S 0.6346(1) 0.4160(1) 0.94484(9) 0.0255(4) Uani 1.00 1 d . . .
S(15) S 0.5023(1) 0.3464(1) 0.78822(9) 0.0230(4) Uani 1.00 1 d . . .
S(16) S 0.3766(1) 0.2882(1) 0.63158(9) 0.0236(4) Uani 1.00 1 d . . .
S(17) S 0.2410(1) 0.2357(1) 0.47906(9) 0.0302(4) Uani 1.00 1 d . . .
S(18) S 0.1233(2) 0.2731(2) 0.3601(1) 0.0451(6) Uani 1.00 1 d . . .
S(19) S 0.2334(1) 0.4113(1) 0.50844(9) 0.0293(4) Uani 1.00 1 d . . .
S(20) S 0.3668(1) 0.4779(1) 0.66443(9) 0.0243(4) Uani 1.00 1 d . . .
S(21) S 0.3787(1) 0.5069(1) 1.00966(9) 0.0250(4) Uani 1.00 1 d . . .
S(22) S 0.5150(1) 0.5601(1) 1.1633(1) 0.0344(5) Uani 1.00 1 d . . .
S(23) S 0.6278(2) 0.5210(2) 1.2851(1) 0.0477(6) Uani 1.00 1 d . . .
S(24) S 0.5096(1) 0.3774(1) 1.1396(1) 0.0349(5) Uani 1.00 1 d . . .
S(25) S 0.3769(1) 0.3109(1) 0.9829(1) 0.0292(4) Uani 1.00 1 d . . .
S(26) S 0.2503(1) 0.2541(1) 0.8301(1) 0.0269(4) Uani 1.00 1 d . . .
S(27) S 0.1130(1) 0.1959(1) 0.6770(1) 0.0310(4) Uani 1.00 1 d . . .
S(28) S -0.0119(1) 0.2244(1) 0.5581(1) 0.0410(5) Uani 1.00 1 d . . .
S(29) S 0.1035(1) 0.3707(1) 0.70261(9) 0.0281(4) Uani 1.00 1 d . . .
S(30) S 0.2436(1) 0.4450(1) 0.85634(9) 0.0235(4) Uani 1.00 1 d . . .
S(31) S 0.1114(1) 0.2661(1) 1.00247(9) 0.0257(4) Uani 1.00 1 d . . .
S(32) S 0.2256(1) 0.2883(1) 1.15978(9) 0.0281(4) Uani 1.00 1 d . . .
S(33) S 0.3117(1) 0.2184(1) 1.2778(1) 0.0399(5) Uani 1.00 1 d . . .
S(34) S 0.2173(1) 0.1062(1) 1.11642(9) 0.0303(4) Uani 1.00 1 d . . .
S(35) S 0.0964(1) 0.0647(1) 0.95609(9) 0.0262(4) Uani 1.00 1 d . . .
S(36) S -0.0520(1) 0.0234(1) 0.81218(9) 0.0259(4) Uani 1.00 1 d . . .
S(37) S -0.2089(1) -0.0095(1) 0.67792(9) 0.0308(4) Uani 1.00 1 d . . .
S(38) S -0.3372(1) 0.0500(1) 0.5924(1) 0.0399(5) Uani 1.00 1 d . . .
S(39) S -0.1768(1) 0.1828(1) 0.72161(9) 0.0307(4) Uani 1.00 1 d . . .
S(40) S -0.0229(1) 0.2296(1) 0.86124(9) 0.0269(4) Uani 1.00 1 d . . .
S(41) S 0.0292(1) 0.4819(1) 0.86552(9) 0.0257(4) Uani 1.00 1 d . . .
S(42) S 0.1391(1) 0.5027(1) 1.02593(9) 0.0260(4) Uani 1.00 1 d . . .
S(43) S 0.1479(1) 0.4674(1) 1.1908(1) 0.0335(4) Uani 1.00 1 d . . .
S(44) S -0.0417(1) 0.4046(1) 1.09027(9) 0.0270(4) Uani 1.00 1 d . . .
S(45) S -0.1657(1) 0.3790(1) 0.93730(9) 0.0279(4) Uani 1.00 1 d . . .
S(46) S -0.2827(1) 0.3305(1) 0.77865(8) 0.0236(4) Uani 1.00 1 d . . .
S(47) S -0.3930(1) 0.2869(1) 0.61326(9) 0.0251(4) Uani 1.00 1 d . . .
S(48) S -0.4014(1) 0.3126(1) 0.44423(9) 0.0292(4) Uani 1.00 1 d . . .
S(49) S -0.2125(1) 0.3878(1) 0.54928(9) 0.0268(4) Uani 1.00 1 d . . .
S(50) S -0.0875(1) 0.4404(1) 0.70806(9) 0.0305(4) Uani 1.00 1 d . . .
O(1) O 0.7221(4) 0.8267(4) 0.1821(3) 0.036(1) Uani 1.00 1 d . . .
O(2) O 0.8451(3) 0.9913(3) 0.1164(3) 0.029(1) Uani 1.00 1 d . . .
O(3) O 0.8544(3) 1.1706(3) 0.1562(2) 0.029(1) Uani 1.00 1 d . . .
O(4) O 0.8115(4) 1.2011(4) 0.3016(3) 0.036(1) Uani 1.00 1 d . . .
O(5) O 0.6828(4) 1.0594(3) 0.3672(2) 0.031(1) Uani 1.00 1 d . . .
O(6) O 0.7397(4) 0.9124(4) 0.3342(3) 0.039(1) Uani 1.00 1 d . . .
O(7) O 0.4065(4) 0.7626(3) -0.0801(3) 0.032(1) Uani 1.00 1 d . . .
O(8) O 0.6114(3) 0.8527(3) -0.0542(2) 0.029(1) Uani 1.00 1 d . . .
O(9) O 0.6757(3) 1.0454(3) -0.0657(2) 0.027(1) Uani 1.00 1 d . . .
O(10) O 0.5278(3) 1.0957(3) -0.0647(3) 0.026(1) Uani 1.00 1 d . . .
O(11) O 0.3502(3) 1.0004(3) -0.0071(3) 0.029(1) Uani 1.00 1 d . . .
O(12) O 0.3017(3) 0.8165(3) 0.0239(3) 0.031(1) Uani 1.00 1 d . . .
O(13) O 0.1340(4) 0.8148(4) 0.2761(3) 0.040(1) Uani 1.00 1 d . . .
O(14) O 0.0365(4) 0.9216(4) 0.3235(3) 0.041(2) Uani 1.00 1 d . . .
O(15) O 0.0268(3) 0.9521(3) 0.4857(3) 0.029(1) Uani 1.00 1 d . . .
O(16) O -0.1097(3) 0.7671(3) 0.5103(2) 0.027(1) Uani 1.00 1 d . . .
O(17) O -0.1391(3) 0.6141(3) 0.3931(2) 0.027(1) Uani 1.00 1 d . . .
O(18) O -0.0198(3) 0.6257(3) 0.2817(2) 0.030(1) Uani 1.00 1 d . . .
O(19) O 0.4378(3) 0.9516(3) 0.6642(2) 0.027(1) Uani 1.00 1 d . . .
O(20) O 0.3165(3) 1.0187(3) 0.7137(3) 0.026(1) Uani 1.00 1 d . . .
O(21) O 0.1135(3) 0.9047(3) 0.7037(2) 0.026(1) Uani 1.00 1 d . . .
O(22) O 0.0610(3) 0.7116(3) 0.6834(2) 0.027(1) Uani 1.00 1 d . . .
O(23) O 0.2357(4) 0.7021(4) 0.7062(4) 0.055(2) Uani 1.00 1 d . . .
O(24) O 0.3537(3) 0.7590(3) 0.5891(3) 0.030(1) Uani 1.00 1 d . . .
N(1) N 0.6992(4) 0.9999(4) 0.2062(3) 0.022(1) Uani 1.00 1 d . . .
N(2) N 0.5171(4) 0.9508(3) 0.0274(3) 0.018(1) Uani 1.00 1 d . . .
N(3) N 0.2221(4) 0.8355(4) 0.6094(3) 0.021(1) Uani 1.00 1 d . . .
N(4) N 0.0508(4) 0.7865(3) 0.4228(3) 0.020(1) Uani 1.00 1 d . . .
C(1) C 0.8061(5) 0.7322(5) 0.8244(3) 0.023(2) Uani 1.00 1 d . . .
C(2) C 0.9134(4) 0.7347(5) 0.9498(4) 0.026(2) Uani 1.00 1 d . . .
C(3) C 0.7995(4) 0.6445(5) 0.8155(3) 0.020(1) Uani 1.00 1 d . . .
C(4) C 0.5349(4) 0.5306(4) 0.5151(3) 0.020(1) Uani 1.00 1 d . . .
C(5) C 0.4239(5) 0.5257(5) 0.3920(4) 0.032(2) Uani 1.00 1 d . . .
C(6) C 0.5423(5) 0.6183(5) 0.5251(4) 0.027(2) Uani 1.00 1 d . . .
C(7) C 0.5666(4) 0.5172(5) 0.8799(3) 0.023(2) Uani 1.00 1 d . . .
C(8) C 0.6770(5) 0.5263(5) 1.0046(4) 0.025(2) Uani 1.00 1 d . . .
C(9) C 0.5650(4) 0.4303(4) 0.8703(3) 0.019(1) Uani 1.00 1 d . . .
C(10) C 0.3082(5) 0.3126(5) 0.5664(3) 0.024(2) Uani 1.00 1 d . . .
C(11) C 0.1944(6) 0.3049(5) 0.4442(4) 0.032(2) Uani 1.00 1 d . . .
C(12) C 0.3052(5) 0.3950(5) 0.5799(4) 0.023(2) Uani 1.00 1 d . . .
C(13) C 0.4425(5) 0.4799(5) 1.0771(4) 0.025(2) Uani 1.00 1 d . . .
C(14) C 0.5546(5) 0.4874(6) 1.2013(4) 0.036(2) Uani 1.00 1 d . . .
C(15) C 0.4411(5) 0.3943(5) 1.0656(4) 0.026(2) Uani 1.00 1 d . . .
C(16) C 0.1823(5) 0.2764(5) 0.7634(4) 0.028(2) Uani 1.00 1 d . . .
C(17) C 0.0642(5) 0.2617(5) 0.6406(4) 0.030(2) Uani 1.00 1 d . . .
C(18) C 0.1786(5) 0.3596(5) 0.7743(4) 0.025(2) Uani 1.00 1 d . . .
C(19) C 0.1650(5) 0.2241(5) 1.0660(3) 0.026(2) Uani 1.00 1 d . . .
C(20) C 0.2551(5) 0.2050(5) 1.1896(4) 0.031(2) Uani 1.00 1 d . . .
C(21) C 0.1584(5) 0.1374(5) 1.0454(3) 0.025(2) Uani 1.00 1 d . . .
C(22) C -0.1164(5) 0.0633(5) 0.7582(3) 0.026(2) Uani 1.00 1 d . . .
C(23) C -0.2448(5) 0.0732(5) 0.6595(4) 0.029(2) Uani 1.00 1 d . . .
C(24) C -0.1039(5) 0.1529(5) 0.7790(3) 0.026(2) Uani 1.00 1 d . . .
C(25) C 0.0317(5) 0.4662(4) 0.9620(3) 0.022(1) Uani 1.00 1 d . . .
C(26) C 0.0848(4) 0.4588(4) 1.1074(3) 0.023(1) Uani 1.00 1 d . . .
C(27) C -0.0544(5) 0.4197(5) 0.9924(3) 0.024(2) Uani 1.00 1 d . . .
C(28) C -0.2856(5) 0.3348(4) 0.6794(3) 0.022(1) Uani 1.00 1 d . . .
C(29) C -0.3396(5) 0.3270(4) 0.5314(4) 0.025(2) Uani 1.00 1 d . . .
C(30) C -0.1990(5) 0.3831(4) 0.6503(4) 0.028(2) Uani 1.00 1 d . . .
C(31) C 0.7744(6) 0.8247(5) 0.1176(4) 0.037(2) Uani 1.00 1 d . . .
C(32) C 0.8672(5) 0.9170(5) 0.1230(4) 0.034(2) Uani 1.00 1 d . . .
C(33) C 0.9252(5) 1.0757(5) 0.0993(4) 0.038(2) Uani 1.00 1 d . . .
C(34) C 0.8903(6) 1.1463(5) 0.0883(4) 0.041(2) Uani 1.00 1 d . . .
C(35) C 0.9302(5) 1.2254(5) 0.2207(4) 0.034(2) Uani 1.00 1 d . . .
C(36) C 0.8958(5) 1.2741(5) 0.2774(4) 0.037(2) Uani 1.00 1 d . . .
C(37) C 0.7895(6) 1.2329(6) 0.3738(4) 0.039(2) Uani 1.00 1 d . . .
C(38) C 0.6910(5) 1.1509(5) 0.3854(4) 0.033(2) Uani 1.00 1 d . . .
C(39) C 0.7540(6) 1.0485(6) 0.4155(4) 0.039(2) Uani 1.00 1 d . . .
C(40) C 0.7185(7) 0.9443(6) 0.4078(4) 0.047(2) Uani 1.00 1 d . . .
C(41) C 0.6968(6) 0.8107(6) 0.3144(4) 0.043(2) Uani 1.00 1 d . . .
C(42) C 0.7454(6) 0.7913(6) 0.2471(4) 0.041(2) Uani 1.00 1 d . . .
C(43) C 0.4587(5) 0.7164(5) -0.1066(4) 0.032(2) Uani 1.00 1 d . . .
C(44) C 0.5533(5) 0.7893(5) -0.1259(4) 0.034(2) Uani 1.00 1 d . . .
C(45) C 0.7097(5) 0.9174(5) -0.0635(4) 0.031(2) Uani 1.00 1 d . . .
C(46) C 0.7181(5) 0.9978(5) -0.1063(4) 0.029(2) Uani 1.00 1 d . . .
C(47) C 0.6785(5) 1.1198(5) -0.1056(4) 0.027(2) Uani 1.00 1 d . . .
C(48) C 0.6289(5) 1.1652(5) -0.0635(4) 0.029(2) Uani 1.00 1 d . . .
C(49) C 0.4727(5) 1.1407(5) -0.0453(4) 0.033(2) Uani 1.00 1 d . . .
C(50) C 0.3653(5) 1.0672(5) -0.0583(4) 0.033(2) Uani 1.00 1 d . . .
C(51) C 0.2502(5) 0.9275(5) -0.0142(4) 0.029(2) Uani 1.00 1 d . . .
C(52) C 0.2429(5) 0.8591(5) 0.0402(4) 0.033(2) Uani 1.00 1 d . . .
C(53) C 0.2576(6) 0.7441(5) -0.0448(5) 0.040(2) Uani 1.00 1 d . . .
C(54) C 0.3161(6) 0.6962(5) -0.0582(5) 0.041(2) Uani 1.00 1 d . . .
C(56) C 0.1016(9) 0.943(1) 0.2672(7) 0.091(5) Uani 1.00 1 d . . .
C(57) C 0.0456(6) 1.0065(5) 0.3621(4) 0.046(2) Uani 1.00 1 d . . .
C(58) C -0.0136(7) 0.9851(6) 0.4282(4) 0.045(2) Uani 1.00 1 d . . .
C(59) C -0.0220(5) 0.9360(5) 0.5539(4) 0.034(2) Uani 1.00 1 d . . .
C(60) C -0.1211(5) 0.8457(5) 0.5393(5) 0.037(2) Uani 1.00 1 d . . .
C(61) C -0.2017(5) 0.6810(5) 0.4863(4) 0.029(2) Uani 1.00 1 d . . .
C(62) C -0.1885(5) 0.5975(5) 0.4613(3) 0.028(2) Uani 1.00 1 d . . .
C(63) C -0.1468(5) 0.5299(4) 0.3517(4) 0.027(2) Uani 1.00 1 d . . .
C(64) C -0.1176(6) 0.5495(5) 0.2720(4) 0.037(2) Uani 1.00 1 d . . .
C(65) C 0.0106(6) 0.6529(6) 0.2090(4) 0.052(2) Uani 1.00 1 d . . .
C(66) C 0.1146(6) 0.7306(6) 0.2237(4) 0.041(2) Uani 1.00 1 d . . .
C(67) C 0.6137(4) 0.9411(4) 0.1429(3) 0.020(1) Uani 1.00 1 d . . .
C(68) C 0.5951(4) 1.0103(4) 0.0977(3) 0.019(1) Uani 1.00 1 d . . .
C(69) C 0.5716(4) 1.0776(4) 0.1461(3) 0.021(1) Uani 1.00 1 d . . .
C(70) C 0.6426(5) 1.1744(5) 0.1645(4) 0.030(2) Uani 1.00 1 d . . .
C(71) C 0.6248(6) 1.2407(5) 0.2085(4) 0.036(2) Uani 1.00 1 d . . .
C(72) C 0.5335(6) 1.2077(5) 0.2340(3) 0.037(2) Uani 1.00 1 d . . .
C(73) C 0.4609(6) 1.1112(5) 0.2151(4) 0.035(2) Uani 1.00 1 d . . .
C(74) C 0.4812(5) 1.0469(5) 0.1696(4) 0.031(2) Uani 1.00 1 d . . .
C(75) C 0.5274(4) 0.8639(4) 0.1740(3) 0.020(1) Uani 1.00 1 d . . .
C(76) C 0.4751(5) 1.0394(5) 0.7157(4) 0.031(2) Uani 1.00 1 d . . .
C(77) C 0.4765(4) 0.7707(4) 0.1313(3) 0.024(1) Uani 1.00 1 d . . .
C(78) C 0.3964(5) 0.6985(5) 0.1578(4) 0.028(2) Uani 1.00 1 d . . .
C(79) C 0.3679(5) 0.7192(5) 0.2271(4) 0.035(2) Uani 1.00 1 d . . .
C(80) C 0.4165(6) 0.8112(5) 0.2699(4) 0.041(2) Uani 1.00 1 d . . .
C(81) C 0.4965(5) 0.8838(5) 0.2445(4) 0.032(2) Uani 1.00 1 d . . .
C(82) C 0.1827(4) 0.8602(4) 0.5398(3) 0.020(1) Uani 1.00 1 d . . .
C(83) C 0.0947(4) 0.7652(4) 0.4933(3) 0.021(1) Uani 1.00 1 d . . .
C(84) C 0.1091(4) 0.6806(4) 0.4701(3) 0.022(1) Uani 1.00 1 d . . .
C(85) C 0.0592(5) 0.5987(4) 0.5028(4) 0.026(2) Uani 1.00 1 d . . .
C(86) C 0.0640(5) 0.5166(5) 0.4775(4) 0.034(2) Uani 1.00 1 d . . .
C(87) C 0.1198(6) 0.5167(5) 0.4182(4) 0.041(2) Uani 1.00 1 d . . .
C(88) C 0.1736(6) 0.6004(6) 0.3890(4) 0.041(2) Uani 1.00 1 d . . .
C(89) C 0.1681(5) 0.6824(5) 0.4133(3) 0.027(2) Uani 1.00 1 d . . .
C(90) C 0.2646(4) 0.9242(4) 0.4962(3) 0.019(1) Uani 1.00 1 d . . .
C(91) C 0.2677(5) 1.0054(4) 0.4764(4) 0.027(2) Uani 1.00 1 d . . .
C(92) C 0.3443(5) 1.0704(5) 0.4408(4) 0.035(2) Uani 1.00 1 d . . .
C(93) C 0.4196(5) 1.0529(5) 0.4266(4) 0.031(2) Uani 1.00 1 d . . .
C(94) C 0.4188(5) 0.9720(5) 0.4474(4) 0.030(2) Uani 1.00 1 d . . .
C(95) C 0.3418(4) 0.9075(4) 0.4816(3) 0.025(2) Uani 1.00 1 d . . .
C(96) C 0.4550(5) 0.8169(5) 0.6196(4) 0.035(2) Uani 1.00 1 d . . .
C(97) C 0.114(2) 0.875(1) 0.236(1) 0.17(1) Uani 1.00 1 d . . .
C(113) C 0.4133(5) 1.0821(5) 0.6953(4) 0.030(2) Uani 1.00 1 d . . .
C(119) C 0.4753(5) 0.8928(5) 0.6890(4) 0.032(2) Uani 1.00 1 d . . .
C(121) C 0.1657(5) 1.0000(4) 0.7471(4) 0.027(2) Uani 1.00 1 d . . .
C(123) C 0.0339(5) 0.8412(5) 0.7397(4) 0.026(2) Uani 1.00 1 d . . .
C(129) C 0.3098(5) 0.6622(5) 0.6035(5) 0.037(2) Uani 1.00 1 d . . .
C(149) C 0.2535(5) 1.0586(5) 0.7081(4) 0.025(2) Uani 1.00 1 d . . .
C(150) C -0.0110(4) 0.7407(5) 0.6919(4) 0.028(2) Uani 1.00 1 d . . .
C(155) C 0.2904(7) 0.6563(7) 0.6874(6) 0.057(3) Uani 1.00 1 d . . .
C(165) C 0.0976(6) 0.6955(6) 0.7544(4) 0.040(2) Uani 1.00 1 d . . .
C(166) C 0.1515(6) 0.6429(5) 0.7354(4) 0.033(2) Uani 1.00 1 d . . .
H(1) H 0.7116 0.9583 0.2343 0.028 Uiso 1.00 1 c R . .
H(2) H 0.7552 1.0385 0.1828 0.028 Uiso 1.00 1 c R . .
H(3) H 0.6850 1.0402 0.2416 0.028 Uiso 1.00 1 c R . .
H(4) H 0.4588 0.9078 0.0459 0.022 Uiso 1.00 1 c R . .
H(5) H 0.5049 0.9917 -0.0017 0.022 Uiso 1.00 1 c R . .
H(6) H 0.5386 0.9150 -0.0057 0.022 Uiso 1.00 1 c R . .
H(7) H 0.6342 0.9076 0.1062 0.023 Uiso 1.00 1 c R . .
H(8) H 0.6536 1.0487 0.0772 0.021 Uiso 1.00 1 c R . .
H(9) H 0.7044 1.1948 0.1468 0.036 Uiso 1.00 1 c R . .
H(10) H 0.6730 1.3068 0.2211 0.046 Uiso 1.00 1 c R . .
H(11) H 0.5204 1.2518 0.2657 0.050 Uiso 1.00 1 c R . .
H(12) H 0.3985 1.0900 0.2318 0.048 Uiso 1.00 1 c R . .
H(13) H 0.4327 0.9811 0.1556 0.038 Uiso 1.00 1 c R . .
H(14) H 0.4961 0.7562 0.0828 0.028 Uiso 1.00 1 c R . .
H(15) H 0.3621 0.6352 0.1281 0.032 Uiso 1.00 1 c R . .
H(16) H 0.3139 0.6701 0.2459 0.039 Uiso 1.00 1 c R . .
H(17) H 0.3947 0.8251 0.3174 0.045 Uiso 1.00 1 c R . .
H(18) H 0.5304 0.9466 0.2751 0.037 Uiso 1.00 1 c R . .
H(19) H 0.7886 0.7734 0.1177 0.047 Uiso 1.00 1 c R . .
H(20) H 0.7348 0.8144 0.0696 0.047 Uiso 1.00 1 c R . .
H(21) H 0.9031 0.9124 0.0819 0.043 Uiso 1.00 1 c R . .
H(22) H 0.9050 0.9302 0.1728 0.043 Uiso 1.00 1 c R . .
H(23) H 0.9765 1.1025 0.1424 0.043 Uiso 1.00 1 c R . .
H(24) H 0.9483 1.0608 0.0528 0.043 Uiso 1.00 1 c R . .
H(25) H 0.8391 1.1181 0.0452 0.046 Uiso 1.00 1 c R . .
H(26) H 0.9427 1.2034 0.0766 0.046 Uiso 1.00 1 c R . .
H(27) H 0.9451 1.1832 0.2456 0.038 Uiso 1.00 1 c R . .
H(28) H 0.9870 1.2714 0.2023 0.038 Uiso 1.00 1 c R . .
H(29) H 0.8800 1.3160 0.2528 0.038 Uiso 1.00 1 c R . .
H(30) H 0.9445 1.3101 0.3217 0.038 Uiso 1.00 1 c R . .
H(31) H 0.8380 1.2453 0.4162 0.049 Uiso 1.00 1 c R . .
H(32) H 0.7853 1.2897 0.3709 0.049 Uiso 1.00 1 c R . .
H(33) H 0.6414 1.1523 0.3519 0.046 Uiso 1.00 1 c R . .
H(34) H 0.6810 1.1602 0.4389 0.046 Uiso 1.00 1 c R . .
H(35) H 0.8156 1.0788 0.3970 0.053 Uiso 1.00 1 c R . .
H(36) H 0.7602 1.0760 0.4689 0.053 Uiso 1.00 1 c R . .
H(37) H 0.6498 0.9120 0.4081 0.066 Uiso 1.00 1 c R . .
H(38) H 0.7490 0.9313 0.4505 0.066 Uiso 1.00 1 c R . .
H(39) H 0.7070 0.7843 0.3584 0.057 Uiso 1.00 1 c R . .
H(40) H 0.6287 0.7832 0.2981 0.057 Uiso 1.00 1 c R . .
H(41) H 0.7220 0.7242 0.2333 0.054 Uiso 1.00 1 c R . .
H(42) H 0.8141 0.8236 0.2624 0.054 Uiso 1.00 1 c R . .
H(43) H 0.4695 0.6856 -0.0661 0.038 Uiso 1.00 1 c R . .
H(44) H 0.4221 0.6697 -0.1522 0.038 Uiso 1.00 1 c R . .
H(45) H 0.5431 0.8248 -0.1624 0.039 Uiso 1.00 1 c R . .
H(46) H 0.5866 0.7581 -0.1483 0.040 Uiso 1.00 1 c R . .
H(47) H 0.7467 0.9453 -0.0125 0.042 Uiso 1.00 1 c R . .
H(48) H 0.7355 0.8824 -0.0922 0.042 Uiso 1.00 1 c R . .
H(49) H 0.6848 0.9713 -0.1586 0.035 Uiso 1.00 1 c R . .
H(50) H 0.7848 1.0419 -0.1082 0.035 Uiso 1.00 1 c R . .
H(51) H 0.7446 1.1662 -0.1070 0.036 Uiso 1.00 1 c R . .
H(52) H 0.6458 1.0930 -0.1580 0.036 Uiso 1.00 1 c R . .
H(53) H 0.6337 1.2172 -0.0880 0.035 Uiso 1.00 1 c R . .
H(54) H 0.6594 1.1887 -0.0103 0.035 Uiso 1.00 1 c R . .
H(55) H 0.4914 1.1702 0.0087 0.043 Uiso 1.00 1 c R . .
H(56) H 0.4844 1.1885 -0.0775 0.043 Uiso 1.00 1 c R . .
H(57) H 0.3466 1.0351 -0.1116 0.045 Uiso 1.00 1 c R . .
H(58) H 0.3279 1.0981 -0.0470 0.045 Uiso 1.00 1 c R . .
H(59) H 0.2110 0.9559 -0.0005 0.037 Uiso 1.00 1 c R . .
H(60) H 0.2286 0.8941 -0.0670 0.037 Uiso 1.00 1 c R . .
H(61) H 0.1767 0.8099 0.0352 0.041 Uiso 1.00 1 c R . .
H(62) H 0.2633 0.8933 0.0928 0.041 Uiso 1.00 1 c R . .
H(63) H 0.1932 0.6986 -0.0377 0.047 Uiso 1.00 1 c R . .
H(64) H 0.2550 0.7732 -0.0893 0.047 Uiso 1.00 1 c R . .
H(65) H 0.2823 0.6421 -0.0991 0.045 Uiso 1.00 1 c R . .
H(66) H 0.3273 0.6755 -0.0109 0.045 Uiso 1.00 1 c R . .
H(67) H 0.1728 0.8077 0.6421 0.026 Uiso 1.00 1 c R . .
H(68) H 0.2426 0.7906 0.5911 0.026 Uiso 1.00 1 c R . .
H(69) H 0.2762 0.8920 0.6388 0.026 Uiso 1.00 1 c R . .
H(70) H 0.0411 0.8398 0.4387 0.024 Uiso 1.00 1 c R . .
H(71) H 0.0945 0.8018 0.3845 0.024 Uiso 1.00 1 c R . .
H(72) H -0.0100 0.7319 0.4007 0.024 Uiso 1.00 1 c R . .
H(73) H 0.1560 0.8986 0.5609 0.025 Uiso 1.00 1 c R . .
H(74) H 0.0459 0.7447 0.5274 0.027 Uiso 1.00 1 c R . .
H(75) H 0.0208 0.5991 0.5431 0.030 Uiso 1.00 1 c R . .
H(76) H 0.0299 0.4604 0.5004 0.039 Uiso 1.00 1 c R . .
H(77) H 0.1208 0.4596 0.3977 0.050 Uiso 1.00 1 c R . .
H(78) H 0.2157 0.6018 0.3513 0.055 Uiso 1.00 1 c R . .
H(79) H 0.2045 0.7392 0.3917 0.035 Uiso 1.00 1 c R . .
H(80) H 0.2161 1.0180 0.4874 0.034 Uiso 1.00 1 c R . .
H(81) H 0.3444 1.1261 0.4270 0.042 Uiso 1.00 1 c R . .
H(82) H 0.4722 1.0956 0.4021 0.036 Uiso 1.00 1 c R . .
H(83) H 0.4715 0.9603 0.4386 0.036 Uiso 1.00 1 c R . .
H(84) H 0.3418 0.8518 0.4952 0.030 Uiso 1.00 1 c R . .
H(85) H 0.1796 0.9220 0.2573 0.280 Uiso 1.00 1 c R . .
H(86) H 0.1086 0.8626 0.1804 0.280 Uiso 1.00 1 c R . .
H(87) H 0.0619 0.9311 0.2188 0.142 Uiso 1.00 1 c R . .
H(88) H 0.1485 1.0097 0.2795 0.142 Uiso 1.00 1 c R . .
H(89) H 0.1121 1.0501 0.3823 0.050 Uiso 1.00 1 c R . .
H(90) H 0.0227 1.0343 0.3260 0.050 Uiso 1.00 1 c R . .
H(91) H -0.0786 0.9363 0.4087 0.058 Uiso 1.00 1 c R . .
H(92) H -0.0139 1.0416 0.4516 0.058 Uiso 1.00 1 c R . .
H(93) H 0.0177 0.9301 0.5945 0.044 Uiso 1.00 1 c R . .
H(94) H -0.0309 0.9896 0.5707 0.044 Uiso 1.00 1 c R . .
H(95) H -0.1631 0.8527 0.5017 0.046 Uiso 1.00 1 c R . .
H(96) H -0.1484 0.8358 0.5873 0.046 Uiso 1.00 1 c R . .
H(97) H -0.2378 0.6692 0.5298 0.037 Uiso 1.00 1 c R . .
H(98) H -0.2366 0.6897 0.4438 0.037 Uiso 1.00 1 c R . .
H(99) H -0.2504 0.5408 0.4484 0.033 Uiso 1.00 1 c R . .
H(100) H -0.1507 0.5901 0.5024 0.033 Uiso 1.00 1 c R . .
H(101) H -0.1042 0.5131 0.3789 0.031 Uiso 1.00 1 c R . .
H(102) H -0.2120 0.4787 0.3465 0.031 Uiso 1.00 1 c R . .
H(103) H -0.1588 0.5686 0.2458 0.043 Uiso 1.00 1 c R . .
H(104) H -0.1231 0.4935 0.2415 0.043 Uiso 1.00 1 c R . .
H(105) H 0.0041 0.5987 0.1746 0.053 Uiso 1.00 1 c R . .
H(106) H -0.0286 0.6761 0.1857 0.053 Uiso 1.00 1 c R . .
H(107) H 0.1348 0.7488 0.1746 0.051 Uiso 1.00 1 c R . .
H(108) H 0.1522 0.7050 0.2457 0.051 Uiso 1.00 1 c R . .
H(109) H 0.2864 1.1236 0.7345 0.033 Uiso 1.00 1 c R . .
H(110) H 0.2337 1.0564 0.6543 0.033 Uiso 1.00 1 c R . .
H(111) H 0.1242 1.0279 0.7478 0.033 Uiso 1.00 1 c R . .
H(112) H 0.1863 0.9983 0.7997 0.033 Uiso 1.00 1 c R . .
H(113) H 0.0564 0.8406 0.7921 0.032 Uiso 1.00 1 c R . .
H(114) H -0.0136 0.8618 0.7408 0.032 Uiso 1.00 1 c R . .
H(115) H -0.0380 0.7409 0.6409 0.031 Uiso 1.00 1 c R . .
H(116) H -0.0613 0.6966 0.7176 0.031 Uiso 1.00 1 c R . .
H(117) H 0.1408 0.7557 0.7867 0.055 Uiso 1.00 1 c R . .
H(118) H 0.0448 0.6590 0.7817 0.055 Uiso 1.00 1 c R . .
H(119) H 0.1116 0.5880 0.6962 0.045 Uiso 1.00 1 c R . .
H(120) H 0.1675 0.6228 0.7814 0.045 Uiso 1.00 1 c R . .
H(121) H 0.3507 0.6875 0.7216 0.082 Uiso 1.00 1 c R . .
H(122) H 0.2549 0.5908 0.6939 0.082 Uiso 1.00 1 c R . .
H(123) H 0.2500 0.6242 0.5693 0.042 Uiso 1.00 1 c R . .
H(124) H 0.3531 0.6378 0.5933 0.042 Uiso 1.00 1 c R . .
H(125) H 0.4783 0.7756 0.6349 0.045 Uiso 1.00 1 c R . .
H(126) H 0.4887 0.8479 0.5786 0.045 Uiso 1.00 1 c R . .
H(127) H 0.5437 0.9305 0.7053 0.039 Uiso 1.00 1 c R . .
H(128) H 0.4442 0.8639 0.7317 0.039 Uiso 1.00 1 c R . .
H(129) H 0.4712 1.0281 0.7687 0.035 Uiso 1.00 1 c R . .
H(130) H 0.5412 1.0809 0.7099 0.035 Uiso 1.00 1 c R . .
H(131) H 0.4107 1.0862 0.6407 0.036 Uiso 1.00 1 c R . .
H(132) H 0.4389 1.1446 0.7255 0.036 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.339 1.112
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
