#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008996.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008996
loop_
_publ_author_name
'De-Liang Long'
'Huai-Min Hu'
'Jiu-Tong Chen'
'Jin-Shun Huang'
_publ_section_title
;
 [La(NO₃)₂(Ph₃PO)₄]₂[Ni(C₄N₂S₂)₂]^.^2CH₃OH
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1662
_journal_page_last               1664
_journal_paper_doi               10.1107/S0108270199006629
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[La (N1 O3)2 (C18 H15 O1 P1)4]2 [Ni (C4 N2 S2)2], 2C1 H4 O1'
_chemical_formula_moiety
'2C72 H60 La1 N2 O10 P4 1+, C8 N4 Ni1 S4 2+, 2C1 H4 O1'
_chemical_formula_sum            'C154 H128 La2 N8 Ni O22 P8 S4'
_chemical_formula_weight         3155.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.9830(10)
_cell_angle_beta                 96.7790(10)
_cell_angle_gamma                103.1170(10)
_cell_formula_units_Z            1
_cell_length_a                   14.8435(3)
_cell_length_b                   14.8573(2)
_cell_length_c                   18.9784(4)
_cell_measurement_reflns_used    6759
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      1.50
_cell_volume                     3796.28(13)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994a)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14995
_diffrn_reflns_theta_full        23.23
_diffrn_reflns_theta_max         23.23
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         10619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0348P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                8204
_reflns_number_total             10619
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm1312.cif
_cod_data_source_block           bm1312
_cod_original_cell_volume        3796.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C154 H128 La2 N8 Ni1 O22 P8 S4'
_cod_database_code               2008996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
La .137669(16) -.157686(16) -.250911(12) .03452(8) Uani d . 1 . . La
N1 .0832(3) -.2565(3) -.4211(2) .0618(10) Uani d . 1 . . N
O11 .1330(2) -.1673(2) -.39110(16) .0592(8) Uani d . 1 . . O
O12 .0562(2) -.3003(2) -.37598(15) .0605(8) Uani d . 1 . . O
O13 .0619(3) -.2979(3) -.48937(18) .1144(15) Uani d . 1 . . O
N2 .2167(3) -.0616(3) -.0819(2) .0629(10) Uani d . 1 . . N
O21 .1378(2) -.0542(2) -.11019(16) .0625(8) Uani d . 1 . . O
O22 .2528(2) -.1190(2) -.12563(16) .0650(8) Uani d . 1 . . O
O23 .2555(3) -.0141(3) -.01615(18) .1054(13) Uani d . 1 . . O
O1 .05382(18) -.28377(18) -.20952(14) .0514(7) Uani d . 1 . . O
P1 .00184(7) -.35316(8) -.17475(6) .0428(3) Uani d . 1 . . P
C111 -.0891(3) -.3107(3) -.1323(2) .0445(10) Uani d . 1 . . C
C112 -.1772(3) -.3712(4) -.1408(3) .0793(15) Uani d . 1 . . C
H11A -.1939 -.4363 -.1733 .095 Uiso calc R 1 . . H
C113 -.2411(4) -.3357(5) -.1012(4) .105(2) Uani d . 1 . . C
H11B -.3010 -.3770 -.1072 .126 Uiso calc R 1 . . H
C114 -.2173(5) -.2404(5) -.0532(3) .0900(18) Uani d . 1 . . C
H11C -.2612 -.2170 -.0270 .108 Uiso calc R 1 . . H
C115 -.1297(4) -.1793(4) -.0434(3) .0802(16) Uani d . 1 . . C
H11D -.1133 -.1147 -.0101 .096 Uiso calc R 1 . . H
C116 -.0658(3) -.2141(3) -.0833(3) .0645(13) Uani d . 1 . . C
H11E -.0062 -.1722 -.0773 .077 Uiso calc R 1 . . H
C121 -.0504(3) -.4745(3) -.2435(2) .0518(11) Uani d . 1 . . C
C122 -.0506(4) -.5583(3) -.2263(3) .0845(17) Uani d . 1 . . C
H12A -.0221 -.5535 -.1784 .101 Uiso calc R 1 . . H
C123 -.0944(5) -.6508(4) -.2819(4) .110(2) Uani d . 1 . . C
H12C -.0945 -.7077 -.2710 .132 Uiso calc R 1 . . H
C124 -.1363(5) -.6579(5) -.3510(4) .103(2) Uani d . 1 . . C
H12D -.1663 -.7197 -.3871 .123 Uiso calc R 1 . . H
C125 -.1355(4) -.5761(5) -.3688(3) .0999(19) Uani d . 1 . . C
H12E -.1639 -.5820 -.4170 .120 Uiso calc R 1 . . H
C126 -.0922(4) -.4835(4) -.3148(3) .0726(14) Uani d . 1 . . C
H12F -.0913 -.4274 -.3271 .087 Uiso calc R 1 . . H
C131 .0793(3) -.3639(3) -.0995(2) .0428(10) Uani d . 1 . . C
C132 .1731(3) -.3590(3) -.1048(3) .0619(12) Uani d . 1 . . C
H13A .1954 -.3492 -.1464 .074 Uiso calc R 1 . . H
C133 .2327(3) -.3690(3) -.0472(3) .0767(15) Uani d . 1 . . C
H13B .2954 -.3652 -.0503 .092 Uiso calc R 1 . . H
C134 .2009(4) -.3841(3) .0140(3) .0745(15) Uani d . 1 . . C
H13C .2416 -.3910 .0519 .089 Uiso calc R 1 . . H
C135 .1092(4) -.3891(3) .0194(3) .0677(13) Uani d . 1 . . C
H13D .0875 -.3993 .0611 .081 Uiso calc R 1 . . H
C136 .0485(3) -.3790(3) -.0369(2) .0578(12) Uani d . 1 . . C
H13E -.0139 -.3824 -.0327 .069 Uiso calc R 1 . . H
O2 .26774(19) -.22059(18) -.28490(14) .0532(7) Uani d . 1 . . O
P2 .32851(7) -.28890(7) -.30766(6) .0416(3) Uani d . 1 . . P
C211 .4432(3) -.2392(3) -.2471(2) .0442(10) Uani d . 1 . . C
C212 .4633(4) -.1529(3) -.1864(3) .0712(14) Uani d . 1 . . C
H21A .4161 -.1222 -.1750 .085 Uiso calc R 1 . . H
C213 .5536(4) -.1116(4) -.1423(3) .0925(19) Uani d . 1 . . C
H21B .5666 -.0533 -.1013 .111 Uiso calc R 1 . . H
C214 .6226(4) -.1549(4) -.1580(3) .0873(17) Uani d . 1 . . C
H21C .6833 -.1255 -.1287 .105 Uiso calc R 1 . . H
C215 .6039(4) -.2427(4) -.2174(3) .0805(15) Uani d . 1 . . C
H21D .6512 -.2737 -.2272 .097 Uiso calc R 1 . . H
C216 .5144(3) -.2840(3) -.2620(3) .0655(13) Uani d . 1 . . C
H21E .5018 -.3426 -.3026 .079 Uiso calc R 1 . . H
C221 .2742(3) -.4095(3) -.3063(2) .0454(10) Uani d . 1 . . C
C222 .1868(3) -.4615(3) -.3532(3) .0700(13) Uani d . 1 . . C
H22A .1594 -.4360 -.3865 .084 Uiso calc R 1 . . H
C223 .1401(4) -.5527(4) -.3499(3) .0855(16) Uani d . 1 . . C
H22B .0815 -.5882 -.3814 .103 Uiso calc R 1 . . H
C224 .1800(5) -.5898(4) -.3010(4) .0914(18) Uani d . 1 . . C
H22C .1485 -.6504 -.2989 .110 Uiso calc R 1 . . H
C225 .2659(5) -.5388(4) -.2552(3) .0886(17) Uani d . 1 . . C
H22D .2928 -.5649 -.2221 .106 Uiso calc R 1 . . H
C226 .3134(4) -.4487(3) -.2572(3) .0691(13) Uani d . 1 . . C
H22E .3720 -.4142 -.2254 .083 Uiso calc R 1 . . H
C231 .3482(3) -.3023(3) -.4016(2) .0442(10) Uani d . 1 . . C
C232 .3496(3) -.2246(4) -.4274(3) .0702(13) Uani d . 1 . . C
H23D .3362 -.1687 -.3974 .084 Uiso calc R 1 . . H
C233 .3709(4) -.2293(4) -.4974(3) .0897(17) Uani d . 1 . . C
H23E .3720 -.1765 -.5141 .108 Uiso calc R 1 . . H
C234 .3904(4) -.3109(5) -.5417(3) .0851(16) Uani d . 1 . . C
H23F .4050 -.3138 -.5886 .102 Uiso calc R 1 . . H
C235 .3885(4) -.3891(4) -.5175(3) .0794(15) Uani d . 1 . . C
H23G .4014 -.4450 -.5480 .095 Uiso calc R 1 . . H
C236 .3674(3) -.3849(3) -.4478(2) .0619(12) Uani d . 1 . . C
H23H .3662 -.4382 -.4318 .074 Uiso calc R 1 . . H
O3 -.00025(18) -.10487(18) -.28176(14) .0486(7) Uani d . 1 . . O
P3 -.08039(7) -.06881(8) -.30844(6) .0426(3) Uani d . 1 . . P
C311 -.1820(3) -.1695(3) -.3642(2) .0507(11) Uani d . 1 . . C
C312 -.1686(4) -.2473(4) -.4193(4) .111(2) Uani d . 1 . . C
H31A -.1076 -.2484 -.4256 .133 Uiso calc R 1 . . H
C313 -.2449(5) -.3246(4) -.4658(4) .137(3) Uani d . 1 . . C
H31B -.2347 -.3766 -.5033 .164 Uiso calc R 1 . . H
C314 -.3340(4) -.3247(4) -.4570(4) .0980(19) Uani d . 1 . . C
H31C -.3847 -.3777 -.4871 .118 Uiso calc R 1 . . H
C315 -.3493(4) -.2474(4) -.4043(3) .0842(16) Uani d . 1 . . C
H31D -.4107 -.2461 -.3996 .101 Uiso calc R 1 . . H
C316 -.2735(3) -.1700(4) -.3571(3) .0709(14) Uani d . 1 . . C
H31E -.2846 -.1180 -.3202 .085 Uiso calc R 1 . . H
C321 -.0472(3) .0048(3) -.3655(2) .0427(10) Uani d . 1 . . C
C322 -.1142(3) .0275(3) -.4101(2) .0587(12) Uani d . 1 . . C
H32A -.1782 -.0012 -.4150 .070 Uiso calc R 1 . . H
C323 -.0853(4) .0925(3) -.4468(2) .0640(13) Uani d . 1 . . C
H32B -.1302 .1082 -.4759 .077 Uiso calc R 1 . . H
C324 .0079(4) .1339(3) -.4411(2) .0649(13) Uani d . 1 . . C
H32C .0263 .1785 -.4654 .078 Uiso calc R 1 . . H
C325 .0753(3) .1103(3) -.3995(2) .0618(12) Uani d . 1 . . C
H32D .1391 .1376 -.3967 .074 Uiso calc R 1 . . H
C326 .0475(3) .0457(3) -.3619(2) .0518(11) Uani d . 1 . . C
H32E .0931 .0295 -.3339 .062 Uiso calc R 1 . . H
C331 -.1155(3) .0075(3) -.2282(2) .0453(10) Uani d . 1 . . C
C332 -.0969(3) -.0056(3) -.1597(2) .0592(12) Uani d . 1 . . C
H33A -.0672 -.0533 -.1561 .071 Uiso calc R 1 . . H
C333 -.1216(4) .0506(4) -.0968(3) .0742(14) Uani d . 1 . . C
H33B -.1089 .0407 -.0509 .089 Uiso calc R 1 . . H
C334 -.1650(3) .1212(4) -.1017(3) .0704(14) Uani d . 1 . . C
H33C -.1823 .1590 -.0592 .085 Uiso calc R 1 . . H
C335 -.1829(3) .1361(3) -.1686(3) .0673(13) Uani d . 1 . . C
H33D -.2117 .1847 -.1715 .081 Uiso calc R 1 . . H
C336 -.1586(3) .0797(3) -.2320(2) .0583(12) Uani d . 1 . . C
H33E -.1713 .0902 -.2776 .070 Uiso calc R 1 . . H
O4 .22839(18) .00582(18) -.23321(14) .0509(7) Uani d . 1 . . O
P4 .29337(7) .10908(7) -.21187(6) .0433(3) Uani d . 1 . . P
C411 .3190(3) .1295(3) -.2971(2) .0472(10) Uani d . 1 . . C
C412 .3052(3) .0495(3) -.3616(2) .0588(12) Uani d . 1 . . C
H41A .2816 -.0136 -.3607 .071 Uiso calc R 1 . . H
C413 .3259(4) .0615(4) -.4280(3) .0759(15) Uani d . 1 . . C
H41B .3166 .0066 -.4711 .091 Uiso calc R 1 . . H
C414 .3598(4) .1537(5) -.4301(3) .0852(16) Uani d . 1 . . C
H41C .3743 .1615 -.4746 .102 Uiso calc R 1 . . H
C415 .3726(4) .2355(4) -.3666(3) .0947(18) Uani d . 1 . . C
H41D .3942 .2985 -.3684 .114 Uiso calc R 1 . . H
C416 .3531(4) .2230(3) -.3004(3) .0733(14) Uani d . 1 . . C
H41E .3629 .2781 -.2573 .088 Uiso calc R 1 . . H
C421 .2384(3) .1992(3) -.1631(2) .0427(10) Uani d . 1 . . C
C422 .1423(3) .1725(3) -.1663(2) .0553(11) Uani d . 1 . . C
H42A .1074 .1071 -.1908 .066 Uiso calc R 1 . . H
C423 .0973(3) .2419(3) -.1335(2) .0654(13) Uani d . 1 . . C
H42B .0324 .2231 -.1365 .078 Uiso calc R 1 . . H
C424 .1484(3) .3389(3) -.0965(3) .0640(13) Uani d . 1 . . C
H42C .1178 .3857 -.0754 .077 Uiso calc R 1 . . H
C425 .2441(3) .3662(3) -.0910(2) .0608(12) Uani d . 1 . . C
H42D .2788 .4314 -.0651 .073 Uiso calc R 1 . . H
C426 .2894(3) .2973(3) -.1238(2) .0527(11) Uani d . 1 . . C
H42E .3545 .3165 -.1196 .063 Uiso calc R 1 . . H
C431 .4029(3) .1273(3) -.1522(2) .0454(10) Uani d . 1 . . C
C432 .4830(3) .1213(4) -.1812(3) .0742(14) Uani d . 1 . . C
H43A .4809 .1107 -.2324 .089 Uiso calc R 1 . . H
C433 .5664(4) .1308(4) -.1349(4) .0971(19) Uani d . 1 . . C
H43B .6196 .1259 -.1556 .117 Uiso calc R 1 . . H
C434 .5721(4) .1469(4) -.0603(4) .0896(18) Uani d . 1 . . C
H43C .6283 .1523 -.0298 .108 Uiso calc R 1 . . H
C435 .4957(5) .1551(4) -.0312(3) .0990(19) Uani d . 1 . . C
H43D .4995 .1679 .0204 .119 Uiso calc R 1 . . H
C436 .4105(4) .1447(4) -.0761(3) .0779(15) Uani d . 1 . . C
H43E .3580 .1497 -.0544 .093 Uiso calc R 1 . . H
Ni .5000 -.5000 .0000 .0491(2) Uani d S 1 . . Ni
S1 .50410(9) -.54019(9) .10366(7) .0662(3) Uani d . 1 . . S
S2 .43824(8) -.39264(9) .07183(6) .0595(3) Uani d . 1 . . S
C1 .4519(3) -.4468(3) .1386(2) .0527(11) Uani d . 1 . . C
C2 .4263(4) -.4177(3) .2081(3) .0668(13) Uani d . 1 . . C
C3 .4435(5) -.4622(4) .2625(3) .0887(18) Uani d . 1 . . C
C4 .3826(4) -.3408(4) .2294(3) .0787(15) Uani d . 1 . . C
N3 .4593(5) -.4938(4) .3094(3) .136(2) Uani d . 1 . . N
N4 .3466(4) -.2791(4) .2476(3) .1130(18) Uani d . 1 . . N
O .3313(4) -.1004(4) .3685(3) .1312(16) Uani d . 1 . . O
H0O .3266 -.1528 .3352 .197 Uiso calc R 1 . . H
C .4147(6) -.0329(6) .3730(5) .158(3) Uani d . 1 . . C
H0A .4666 -.0597 .3804 .238 Uiso calc R 1 . . H
H0B .4228 .0267 .4147 .238 Uiso calc R 1 . . H
H0C .4126 -.0187 .3269 .238 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 La O2 . . 100.23(9) yes
O1 La O3 . . 94.49(9) yes
O1 La O12 . . 76.89(9) no
O1 La O22 . . 80.89(9) no
O1 La O11 . . 126.12(9) no
O1 La O21 . . 78.96(9) no
O2 La O3 . . 151.67(9) yes
O2 La O11 . . 75.50(9) no
O2 La O12 . . 78.89(9) no
O2 La O21 . . 122.07(10) no
O2 La O22 . . 73.80(9) no
O3 La O11 . . 76.26(9) no
O3 La O12 . . 81.09(9) no
O3 La O21 . . 84.36(9) no
O3 La O22 . . 132.87(9) no
O4 La O1 . . 154.26(9) yes
O4 La O2 . . 90.59(9) yes
O4 La O3 . . 86.31(9) yes
O4 La O11 . . 79.10(9) no
O4 La O12 . . 128.43(9) no
O4 La O21 . . 75.52(9) no
O4 La O22 . . 79.84(9) no
O11 La O21 . . 148.88(10) no
O12 La O11 . . 49.34(9) no
O12 La O21 . . 150.60(10) no
O12 La O22 . . 140.83(9) no
O22 La O11 . . 142.28(10) no
O22 La O21 . . 48.61(10) no
O13 N1 O11 . . 121.8(4) no
O13 N1 O12 . . 121.6(4) no
O11 N1 O12 . . 116.6(3) no
N1 O11 La . . 96.2(2) no
N1 O12 La . . 97.8(2) no
O23 N2 O22 . . 122.2(4) no
O23 N2 O21 . . 121.4(4) no
O22 N2 O21 . . 116.4(4) no
N2 O21 La . . 95.5(2) no
N2 O22 La . . 98.8(2) no
P1 O1 La . . 173.09(16) no
O1 P1 C111 . . 112.31(17) no
O1 P1 C131 . . 111.42(17) no
C111 P1 C131 . . 105.10(18) no
O1 P1 C121 . . 111.51(18) no
C111 P1 C121 . . 108.39(19) no
C131 P1 C121 . . 107.79(19) no
C112 C111 C116 . . 119.0(4) no
C112 C111 P1 . . 123.0(4) no
C116 C111 P1 . . 117.8(3) no
C111 C112 C113 . . 119.9(5) no
C114 C113 C112 . . 120.5(6) no
C115 C114 C113 . . 120.4(5) no
C114 C115 C116 . . 119.4(5) no
C115 C116 C111 . . 120.8(5) no
C126 C121 C122 . . 119.4(4) no
C126 C121 P1 . . 118.7(3) no
C122 C121 P1 . . 121.9(4) no
C121 C122 C123 . . 119.1(5) no
C124 C123 C122 . . 120.5(6) no
C123 C124 C125 . . 120.9(6) no
C124 C125 C126 . . 119.8(6) no
C121 C126 C125 . . 120.3(5) no
C136 C131 C132 . . 118.8(4) no
C136 C131 P1 . . 122.1(3) no
C132 C131 P1 . . 119.1(3) no
C133 C132 C131 . . 119.1(4) no
C134 C133 C132 . . 121.2(5) no
C135 C134 C133 . . 119.9(5) no
C134 C135 C136 . . 120.1(5) no
C135 C136 C131 . . 120.9(4) no
P2 O2 La . . 162.46(17) no
O2 P2 C211 . . 110.68(17) no
O2 P2 C231 . . 110.81(17) no
C211 P2 C231 . . 105.81(18) no
O2 P2 C221 . . 111.35(17) no
C211 P2 C221 . . 110.07(19) no
C231 P2 C221 . . 107.95(18) no
C212 C211 C216 . . 118.6(4) no
C212 C211 P2 . . 120.4(3) no
C216 C211 P2 . . 121.0(3) no
C211 C212 C213 . . 120.2(5) no
C214 C213 C212 . . 120.7(5) no
C213 C214 C215 . . 120.4(5) no
C214 C215 C216 . . 119.3(5) no
C215 C216 C211 . . 120.8(4) no
C226 C221 C222 . . 119.3(4) no
C226 C221 P2 . . 122.5(3) no
C222 C221 P2 . . 118.1(3) no
C221 C222 C223 . . 119.4(5) no
C224 C223 C222 . . 120.3(5) no
C225 C224 C223 . . 120.3(5) no
C224 C225 C226 . . 120.7(5) no
C225 C226 C221 . . 120.1(5) no
C232 C231 C236 . . 118.2(4) no
C232 C231 P2 . . 118.9(3) no
C236 C231 P2 . . 122.8(3) no
C231 C232 C233 . . 120.7(5) no
C234 C233 C232 . . 120.1(5) no
C233 C234 C235 . . 120.0(5) no
C234 C235 C236 . . 120.1(5) no
C235 C236 C231 . . 120.8(4) no
P3 O3 La . . 172.92(16) no
O3 P3 C321 . . 111.92(17) no
O3 P3 C311 . . 111.82(17) no
C321 P3 C311 . . 107.36(18) no
O3 P3 C331 . . 110.05(16) no
C321 P3 C331 . . 107.07(18) no
C311 P3 C331 . . 108.43(19) no
C312 C311 C316 . . 117.9(4) no
C312 C311 P3 . . 118.6(4) no
C316 C311 P3 . . 123.4(3) no
C311 C312 C313 . . 120.8(5) no
C314 C313 C312 . . 120.4(6) no
C313 C314 C315 . . 119.8(5) no
C314 C315 C316 . . 120.2(5) no
C311 C316 C315 . . 120.7(5) no
C326 C321 C322 . . 118.5(4) no
C326 C321 P3 . . 119.5(3) no
C322 C321 P3 . . 121.9(3) no
C323 C322 C321 . . 120.0(4) no
C324 C323 C322 . . 120.7(4) no
C323 C324 C325 . . 120.5(4) no
C324 C325 C326 . . 119.6(4) no
C321 C326 C325 . . 120.8(4) no
C332 C331 C336 . . 118.5(4) no
C332 C331 P3 . . 118.4(3) no
C336 C331 P3 . . 123.1(3) no
C333 C332 C331 . . 121.0(4) no
C334 C333 C332 . . 119.8(4) no
C335 C334 C333 . . 120.1(4) no
C334 C335 C336 . . 120.4(4) no
C335 C336 C331 . . 120.3(4) no
P4 O4 La . . 171.97(16) no
O4 P4 C431 . . 112.64(16) no
O4 P4 C421 . . 110.64(16) no
C431 P4 C421 . . 107.69(18) no
O4 P4 C411 . . 108.62(17) no
C431 P4 C411 . . 107.71(19) no
C421 P4 C411 . . 109.47(18) no
C412 C411 C416 . . 118.3(4) no
C412 C411 P4 . . 118.9(3) no
C416 C411 P4 . . 122.9(3) no
C411 C412 C413 . . 120.9(4) no
C414 C413 C412 . . 120.1(5) no
C413 C414 C415 . . 120.3(5) no
C414 C415 C416 . . 119.4(5) no
C415 C416 C411 . . 121.1(5) no
C422 C421 C426 . . 118.3(4) no
C422 C421 P4 . . 119.7(3) no
C426 C421 P4 . . 122.0(3) no
C421 C422 C423 . . 120.8(4) no
C424 C423 C422 . . 120.1(4) no
C425 C424 C423 . . 119.9(4) no
C424 C425 C426 . . 120.2(4) no
C425 C426 C421 . . 120.7(4) no
C436 C431 C432 . . 117.2(4) no
C436 C431 P4 . . 121.7(3) no
C432 C431 P4 . . 121.1(3) no
C431 C432 C433 . . 120.5(5) no
C434 C433 C432 . . 121.3(6) no
C435 C434 C433 . . 118.8(5) no
C434 C435 C436 . . 121.5(6) no
C431 C436 C435 . . 120.7(5) no
S2 Ni S2 2_645 . 180.00(6) yes
S2 Ni S1 2_645 2_645 78.07(4) yes
S2 Ni S1 . 2_645 101.93(4) yes
S2 Ni S1 2_645 . 101.93(4) no
S2 Ni S1 . . 78.07(4) yes
S1 Ni S1 2_645 . 180.00(6) no
C1 S1 Ni . . 86.44(15) no
C1 S2 Ni . . 87.50(15) no
C2 C1 S2 . . 124.4(3) no
C2 C1 S1 . . 127.6(4) no
S2 C1 S1 . . 108.0(2) no
C1 C2 C4 . . 122.1(4) no
C1 C2 C3 . . 121.8(4) no
C4 C2 C3 . . 116.1(4) no
N3 C3 C2 . . 176.6(6) no
N4 C4 C2 . . 178.8(6) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
La O1 . 2.399(2) yes
La O2 . 2.400(3) yes
La O3 . 2.425(2) yes
La O4 . 2.394(2) yes
La O11 . 2.612(3) yes
La O12 . 2.577(3) yes
La O21 . 2.638(3) yes
La O22 . 2.579(3) yes
N1 O11 . 1.271(4) yes
N1 O12 . 1.274(4) yes
N1 O13 . 1.217(4) yes
N2 O21 . 1.272(4) yes
N2 O22 . 1.255(4) yes
N2 O23 . 1.221(4) yes
O1 P1 . 1.507(3) yes
P1 C111 . 1.789(4) no
P1 C131 . 1.796(4) no
P1 C121 . 1.796(4) no
C111 C112 . 1.368(6) no
C111 C116 . 1.385(6) no
C112 C113 . 1.376(7) no
C113 C114 . 1.363(7) no
C114 C115 . 1.361(7) no
C115 C116 . 1.375(6) no
C121 C126 . 1.374(6) no
C121 C122 . 1.382(6) no
C122 C123 . 1.400(7) no
C123 C124 . 1.346(8) no
C124 C125 . 1.356(8) no
C125 C126 . 1.388(7) no
C131 C136 . 1.384(5) no
C131 C132 . 1.394(5) no
C132 C133 . 1.390(6) no
C133 C134 . 1.364(7) no
C134 C135 . 1.364(7) no
C135 C136 . 1.382(6) no
O2 P2 . 1.506(3) yes
P2 C211 . 1.791(4) no
P2 C231 . 1.799(4) no
P2 C221 . 1.799(4) no
C211 C212 . 1.376(5) no
C211 C216 . 1.385(5) no
C212 C213 . 1.385(6) no
C213 C214 . 1.344(7) no
C214 C215 . 1.378(7) no
C215 C216 . 1.379(6) no
C221 C226 . 1.382(5) no
C221 C222 . 1.386(6) no
C222 C223 . 1.399(7) no
C223 C224 . 1.361(7) no
C224 C225 . 1.360(7) no
C225 C226 . 1.379(6) no
C231 C232 . 1.382(5) no
C231 C236 . 1.382(5) no
C232 C233 . 1.387(6) no
C233 C234 . 1.359(7) no
C234 C235 . 1.371(7) no
C235 C236 . 1.380(6) no
O3 P3 . 1.508(3) yes
P3 C321 . 1.795(4) no
P3 C311 . 1.804(4) no
P3 C331 . 1.807(4) no
C311 C312 . 1.371(6) no
C311 C316 . 1.378(6) no
C312 C313 . 1.389(7) no
C313 C314 . 1.353(8) no
C314 C315 . 1.354(7) no
C315 C316 . 1.388(6) no
C321 C326 . 1.384(5) no
C321 C322 . 1.396(5) no
C322 C323 . 1.379(6) no
C323 C324 . 1.357(6) no
C324 C325 . 1.375(6) no
C325 C326 . 1.384(6) no
C331 C332 . 1.379(5) no
C331 C336 . 1.384(5) no
C332 C333 . 1.373(6) no
C333 C334 . 1.370(6) no
C334 C335 . 1.362(6) no
C335 C336 . 1.378(6) no
O4 P4 . 1.517(3) yes
P4 C431 . 1.781(4) no
P4 C421 . 1.795(4) no
P4 C411 . 1.803(4) no
C411 C412 . 1.373(5) no
C411 C416 . 1.390(5) no
C412 C413 . 1.384(6) no
C413 C414 . 1.364(7) no
C414 C415 . 1.379(7) no
C415 C416 . 1.379(6) no
C421 C422 . 1.379(5) no
C421 C426 . 1.397(5) no
C422 C423 . 1.383(6) no
C423 C424 . 1.377(6) no
C424 C425 . 1.368(6) no
C425 C426 . 1.379(5) no
C431 C436 . 1.373(6) no
C431 C432 . 1.378(6) no
C432 C433 . 1.383(7) no
C433 C434 . 1.349(8) no
C434 C435 . 1.333(8) no
C435 C436 . 1.387(7) no
Ni S1 . 2.2236(12) yes
Ni S1 2_645 2.2236(12) no
Ni S2 . 2.2043(12) yes
Ni S2 2_645 2.2043(12) no
S1 C1 . 1.733(4) yes
S2 C1 . 1.715(4) yes
C1 C2 . 1.382(6) yes
C2 C4 . 1.415(7) yes
C2 C3 . 1.416(7) yes
C3 N3 . 1.152(6) yes
C4 N4 . 1.146(6) yes
O C . 1.380(8) no
