#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:52:14 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706990.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_7706990
loop_
_publ_author_name
'Woodhouse, Sidney S.'
'Dais, Tyson N.'
'Payne, Emily H.'
'Singh, Mukesh K.'
'Brechin, Euan K.'
'Plieger, Paul G.'
_publ_section_title
;
 The structural manipulation of a series of Ni₄ defective
 dicubanes: Synthesis, X-ray Structures, Magnetic and Computational
 analyses.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5318
_journal_page_last               5326
_journal_paper_doi               10.1039/d0dt04286b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C38 H68 Cl2.8 F1.2 N4 Ni4 O12, C4 H10 O'
_chemical_formula_sum            'C42 H78 Cl2.8 F1.2 N4 Ni4 O13'
_chemical_formula_weight         1203.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.155(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5697(8)
_cell_length_b                   21.0552(14)
_cell_length_c                   26.071(2)
_cell_measurement_reflns_used    5690
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.8
_cell_measurement_theta_min      2.1
_cell_volume                     5253.1(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1568
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38116
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         3.391
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           20.0
_diffrn_source_power             0.8
_diffrn_source_target            Mo
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   EMPIRICAL
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       plate
_exptl_crystal_F_000             2530
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0967P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5545
_reflns_number_total             9133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04286b2.cif
_cod_data_source_block           ssw416i
_cod_depositor_comments
'Adding full bibliography for 7706989--7706992.cif.'
_cod_original_formula_sum        'C42 H78 Cl2.80 F1.20 N4 Ni4 O13'
_cod_database_code               7706990
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.846
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 C01P-H5
 1.948338 with sigma of 0.02
 Ni1-H5
 2.668334 with sigma of 0.02
3. Others
 Fixed Sof: Cl2(0.4) Cl1(0.4) F2(0.6) F1(0.6)
 Fixed X: H00I(0.50504) H00K(-0.034591)
 Fixed Y: H00I(0.41842) H00K(0.375509)
 Fixed Z: H00I(0.14691) H00K(0.346469)
4.a Ternary CH refined with riding coordinates:
 C015(H015), C01G(H01Z)
4.b Secondary CH2 refined with riding coordinates:
 C011(H01A,H01B), C017(H01F,H01G), C01H(H01,HA), C01I(H1,HB), C01K(H13,HE),
 C01R(H16,HR)
4.c Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C01C(H01Q)
4.d Idealised Me refined as rotating group:
 C016(H01C,H01D,H01E), C018(H01H,H01I,H01J), C019(H01K,H01L,H01M), C01B(H01N,
 H01O,H01P), C01D(H01R,H01S,H01T), C01E(H01U,H01V,H01W), C01F(H01X,H01Y,H),
 C01J(H2,HC,HD), C01L(H3,HF,HG), C01M(H4,HH,HI), C01N(H14,HJ,HK), C01O(H7,HL,
 HM), C01P(H8,HN,HO), C01Q(H15,HP,HQ), C01S(H9,HS,HT), C01T(H10,HU,HV),
 C01U(H11,HW,HX), C01V(H12,HY,HZ)
4.e Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni2 Ni 0.05257(6) 0.29449(3) 0.23327(3) 0.0400(2) Uani 1 1 d . . . . .
Ni4 Ni 0.43044(7) 0.49208(3) 0.25491(3) 0.0435(2) Uani 1 1 d . . . . .
Ni1 Ni 0.30783(6) 0.37005(3) 0.19416(3) 0.0437(2) Uani 1 1 d D . . . .
Ni3 Ni 0.17904(7) 0.41442(3) 0.29419(3) 0.0462(2) Uani 1 1 d . . . . .
Cl3 Cl 0.15283(13) 0.19656(6) 0.20793(5) 0.0657(4) Uani 1 1 d . . . . .
Cl4 Cl 0.32770(17) 0.58850(6) 0.28024(6) 0.0860(5) Uani 1 1 d . . . . .
O1AA O 0.2414(2) 0.32993(13) 0.26181(10) 0.0410(7) Uani 1 1 d . . . . .
O0AA O 0.2442(2) 0.45436(13) 0.22580(11) 0.0425(7) Uani 1 1 d . . . . .
O2 O 0.3724(3) 0.43936(13) 0.31615(11) 0.0438(7) Uani 1 1 d . . . . .
O1 O 0.1132(3) 0.34612(13) 0.17118(11) 0.0428(7) Uani 1 1 d . . . . .
O00D O -0.2674(3) 0.21649(13) 0.32652(11) 0.0503(8) Uani 1 1 d . . . . .
O00E O -0.0456(3) 0.24661(13) 0.29761(11) 0.0451(7) Uani 1 1 d . . . . .
O00F O 0.2325(3) 0.27518(14) 0.50190(12) 0.0549(8) Uani 1 1 d . . . . .
O00G O 0.5256(3) 0.54072(13) 0.19022(12) 0.0501(8) Uani 1 1 d . . . . .
O5 O 0.3909(3) 0.28039(15) 0.17383(13) 0.0583(9) Uani 1 1 d D . . . .
H5 H 0.342(4) 0.2484(7) 0.1872(11) 0.087 Uiso 1 1 d D U . . .
O00I O 0.4805(3) 0.42430(16) 0.11192(15) 0.0642(10) Uani 1 1 d . . . . .
O00J O 0.7415(3) 0.57999(16) 0.16267(13) 0.0630(9) Uani 1 1 d . . . . .
O00K O 0.0101(3) 0.35900(16) 0.37711(14) 0.0686(10) Uani 1 1 d . . . . .
O6 O 0.0920(4) 0.50271(16) 0.31171(15) 0.0786(12) Uani 1 1 d . . . . .
H6 H 0.138782 0.529780 0.295467 0.118 Uiso 1 1 calc R U . . .
N00M N -0.1429(3) 0.27756(16) 0.20016(13) 0.0447(9) Uani 1 1 d . . . . .
N00N N 0.3442(3) 0.40300(17) 0.12292(15) 0.0471(9) Uani 1 1 d . . . . .
N00O N 0.1449(3) 0.38199(17) 0.36573(16) 0.0510(10) Uani 1 1 d . . . . .
N00P N 0.6240(4) 0.51315(19) 0.28817(15) 0.0581(10) Uani 1 1 d . . . . .
C00Q C 0.0470(4) 0.35978(18) 0.12839(16) 0.0387(9) Uani 1 1 d . . . . .
C00R C -0.0987(4) 0.3511(2) 0.12484(16) 0.0435(10) Uani 1 1 d . . . . .
C00S C -0.1023(4) 0.3859(2) 0.03487(17) 0.0462(11) Uani 1 1 d . . . . .
C00T C 0.4400(4) 0.4288(2) 0.35940(17) 0.0450(10) Uani 1 1 d . . . . .
C00U C 0.1159(4) 0.3849(2) 0.08471(16) 0.0415(10) Uani 1 1 d . . . . .
C00V C -0.1685(4) 0.3636(2) 0.07931(17) 0.0476(11) Uani 1 1 d . . . . .
H00V H -0.266536 0.356704 0.078119 0.057 Uiso 1 1 calc R U . . .
C00W C 0.5892(5) 0.4104(2) 0.45426(18) 0.0501(11) Uani 1 1 d . . . . .
C00X C 0.2257(5) 0.3840(2) 0.40407(18) 0.0515(12) Uani 1 1 d . . . . .
H00X H 0.187719 0.371427 0.436135 0.062 Uiso 1 1 calc R U . . .
C00Y C 0.0404(4) 0.39664(19) 0.03955(17) 0.0449(11) Uani 1 1 d . . . . .
H00Y H 0.089343 0.412719 0.010667 0.054 Uiso 1 1 calc R U . . .
C00Z C 0.4476(5) 0.39589(19) 0.44928(17) 0.0498(11) Uani 1 1 d . . . . .
H00Z H 0.399548 0.379703 0.478317 0.060 Uiso 1 1 calc R U . . .
C010 C 0.2626(4) 0.4025(2) 0.08365(17) 0.0483(11) Uani 1 1 d . . . . .
H010 H 0.301204 0.414461 0.051538 0.058 Uiso 1 1 calc R U . . .
C011 C -0.2381(4) 0.2701(2) 0.24432(16) 0.0469(11) Uani 1 1 d . . . . .
H01A H -0.330537 0.255452 0.231906 0.056 Uiso 1 1 calc R U . . .
H01B H -0.251170 0.311803 0.261183 0.056 Uiso 1 1 calc R U . . .
C012 C -0.1858(5) 0.3983(2) -0.01484(17) 0.0486(11) Uani 1 1 d . . . . .
C013 C 0.3734(4) 0.40405(19) 0.40379(17) 0.0453(11) Uani 1 1 d . . . . .
C014 C 0.5850(5) 0.4400(2) 0.36343(18) 0.0526(12) Uani 1 1 d . . . . .
C015 C -0.1815(4) 0.2227(2) 0.28325(17) 0.0477(11) Uani 1 1 d . . . . .
H015 H -0.170706 0.180348 0.266443 0.057 Uiso 1 1 calc R U . . .
C016 C -0.0941(5) 0.4243(2) -0.05764(17) 0.0541(12) Uani 1 1 d . . . . .
H01C H -0.050043 0.463902 -0.046339 0.081 Uiso 1 1 calc R U . . .
H01D H -0.151600 0.432484 -0.088087 0.081 Uiso 1 1 calc R U . . .
H01E H -0.021634 0.393098 -0.066042 0.081 Uiso 1 1 calc R U . . .
C017 C -0.1850(4) 0.3363(2) 0.17202(17) 0.0497(12) Uani 1 1 d . . . . .
H01F H -0.178651 0.372773 0.195892 0.060 Uiso 1 1 calc R U . . .
H01G H -0.284065 0.332062 0.161523 0.060 Uiso 1 1 calc R U . . .
C018 C -0.2949(4) 0.2726(2) 0.35579(18) 0.0523(12) Uani 1 1 d . . . . .
H01H H -0.338647 0.304593 0.333706 0.078 Uiso 1 1 calc R U . . .
H01I H -0.206874 0.289299 0.369556 0.078 Uiso 1 1 calc R U . . .
H01J H -0.357876 0.262221 0.384156 0.078 Uiso 1 1 calc R U . . .
C019 C -0.3019(5) 0.4473(2) -0.00321(18) 0.0579(13) Uani 1 1 d . . . . .
H01K H -0.361337 0.431207 0.024466 0.087 Uiso 1 1 calc R U . . .
H01L H -0.358678 0.454053 -0.034069 0.087 Uiso 1 1 calc R U . . .
H01M H -0.259342 0.487540 0.007346 0.087 Uiso 1 1 calc R U . . .
C01A C 0.6681(5) 0.3991(2) 0.5047(2) 0.0613(13) Uani 1 1 d . . . . .
C01B C 0.0308(5) 0.2010(2) 0.32895(19) 0.0641(14) Uani 1 1 d . . . . .
H01N H 0.044510 0.161695 0.309455 0.096 Uiso 1 1 calc R U . . .
H01O H -0.022524 0.191790 0.360101 0.096 Uiso 1 1 calc R U . . .
H01P H 0.121974 0.218812 0.338370 0.096 Uiso 1 1 calc R U . . .
C01C C 0.6537(5) 0.4318(2) 0.40959(19) 0.0586(13) Uani 1 1 d . . . . .
H01Q H 0.750642 0.441328 0.411010 0.070 Uiso 1 1 calc R U . . .
C01D C 0.7767(4) 0.5251(2) 0.13260(19) 0.0611(13) Uani 1 1 d . . . . .
H01R H 0.822186 0.538678 0.100795 0.092 Uiso 1 1 calc R U . . .
H01S H 0.691408 0.501445 0.124317 0.092 Uiso 1 1 calc R U . . .
H01T H 0.840435 0.497873 0.152166 0.092 Uiso 1 1 calc R U . . .
C01E C 0.3420(4) 0.2931(2) 0.28982(18) 0.0540(12) Uani 1 1 d . . . . .
H01U H 0.318063 0.293393 0.326341 0.081 Uiso 1 1 calc R U . . .
H01V H 0.435210 0.311554 0.285180 0.081 Uiso 1 1 calc R U . . .
H01W H 0.341598 0.249356 0.277085 0.081 Uiso 1 1 calc R U . . .
C01F C -0.1556(6) 0.2220(2) 0.16480(18) 0.0649(14) Uani 1 1 d . . . . .
H01X H -0.085390 0.225439 0.137640 0.097 Uiso 1 1 calc R U . . .
H01Y H -0.249178 0.221466 0.149445 0.097 Uiso 1 1 calc R U . . .
H H -0.140508 0.182646 0.184107 0.097 Uiso 1 1 calc R U . . .
C01G C 0.6566(5) 0.5688(2) 0.20578(18) 0.0612(13) Uani 1 1 d . . . . .
H01Z H 0.637420 0.610200 0.223235 0.073 Uiso 1 1 calc R U . . .
C01H C 0.7199(5) 0.5237(3) 0.24383(18) 0.0627(14) Uani 1 1 d . . . . .
H01 H 0.739338 0.482637 0.226817 0.075 Uiso 1 1 calc R U . . .
HA H 0.809698 0.541198 0.256436 0.075 Uiso 1 1 calc R U . . .
C01I C 0.6706(4) 0.4549(3) 0.31571(19) 0.0639(14) Uani 1 1 d . . . . .
H1 H 0.769732 0.460070 0.325801 0.077 Uiso 1 1 calc R U . . .
HB H 0.664814 0.418319 0.291933 0.077 Uiso 1 1 calc R U . . .
C01J C 0.1416(4) 0.4907(2) 0.19788(18) 0.0595(13) Uani 1 1 d . . . . .
H2 H 0.142673 0.534772 0.210011 0.089 Uiso 1 1 calc R U . . .
HC H 0.048733 0.472406 0.203433 0.089 Uiso 1 1 calc R U . . .
HD H 0.163646 0.489716 0.161199 0.089 Uiso 1 1 calc R U . . .
C01K C 0.2126(5) 0.2299(2) 0.4628(2) 0.0653(14) Uani 1 1 d . . . . .
H13 H 0.152975 0.248207 0.435432 0.078 Uiso 1 1 calc R U . . .
HE H 0.164118 0.192266 0.476936 0.078 Uiso 1 1 calc R U . . .
C01L C -0.2508(5) 0.3358(2) -0.03235(18) 0.0620(13) Uani 1 1 d . . . . .
H3 H -0.176657 0.304952 -0.039314 0.093 Uiso 1 1 calc R U . . .
HF H -0.305546 0.342997 -0.063642 0.093 Uiso 1 1 calc R U . . .
HG H -0.311996 0.319426 -0.005339 0.093 Uiso 1 1 calc R U . . .
C01M C 0.4440(5) 0.5801(3) 0.1566(2) 0.0761(17) Uani 1 1 d . . . . .
H4 H 0.359620 0.557136 0.146036 0.114 Uiso 1 1 calc R U . . .
HH H 0.499266 0.590893 0.126243 0.114 Uiso 1 1 calc R U . . .
HI H 0.417434 0.619108 0.174602 0.114 Uiso 1 1 calc R U . . .
C01N C 0.3487(5) 0.2103(3) 0.4408(2) 0.0829(18) Uani 1 1 d . . . . .
H14 H 0.333433 0.176704 0.415336 0.124 Uiso 1 1 calc R U . . .
HJ H 0.409513 0.194369 0.468180 0.124 Uiso 1 1 calc R U . . .
HK H 0.392999 0.246883 0.424203 0.124 Uiso 1 1 calc R U . . .
C01O C 0.5807(5) 0.4187(3) 0.55066(19) 0.0712(15) Uani 1 1 d . . . . .
H7 H 0.560674 0.464307 0.548733 0.107 Uiso 1 1 calc R U . . .
HL H 0.632359 0.409598 0.582321 0.107 Uiso 1 1 calc R U . . .
HM H 0.492713 0.394900 0.550566 0.107 Uiso 1 1 calc R U . . .
C01P C 0.4291(5) 0.2598(3) 0.1234(2) 0.0671(15) Uani 1 1 d D . . . .
H8 H 0.345423 0.257647 0.101694 0.101 Uiso 1 1 calc R U . . .
HN H 0.472425 0.217710 0.125367 0.101 Uiso 1 1 calc R U . . .
HO H 0.495610 0.290032 0.108537 0.101 Uiso 1 1 calc R U . . .
C01Q C 0.1347(6) 0.3475(3) 0.5623(2) 0.0824(18) Uani 1 1 d . . . . .
H15 H 0.164083 0.384427 0.542157 0.124 Uiso 1 1 calc R U . . .
HP H 0.209192 0.335818 0.586391 0.124 Uiso 1 1 calc R U . . .
HQ H 0.049797 0.358037 0.581464 0.124 Uiso 1 1 calc R U . . .
C01R C 0.1053(5) 0.2922(3) 0.5266(2) 0.0769(17) Uani 1 1 d . . . . .
H16 H 0.068844 0.255637 0.546405 0.092 Uiso 1 1 calc R U . . .
HR H 0.034294 0.304467 0.500784 0.092 Uiso 1 1 calc R U . . .
C01S C 0.7003(6) 0.3280(2) 0.5087(2) 0.0841(17) Uani 1 1 d . . . . .
H9 H 0.613057 0.303761 0.506238 0.126 Uiso 1 1 calc R U . . .
HS H 0.745610 0.319162 0.541668 0.126 Uiso 1 1 calc R U . . .
HT H 0.762691 0.315567 0.480691 0.126 Uiso 1 1 calc R U . . .
C01T C 0.6309(7) 0.5675(3) 0.3243(2) 0.091(2) Uani 1 1 d . . . . .
H10 H 0.726274 0.571491 0.337712 0.136 Uiso 1 1 calc R U . . .
HU H 0.566130 0.560248 0.352721 0.136 Uiso 1 1 calc R U . . .
HV H 0.604996 0.606604 0.306254 0.136 Uiso 1 1 calc R U . . .
C01U C 0.8038(6) 0.4377(3) 0.5059(2) 0.095(2) Uani 1 1 d . . . . .
H11 H 0.856841 0.429745 0.474415 0.143 Uiso 1 1 calc R U . . .
HW H 0.859812 0.425104 0.535678 0.143 Uiso 1 1 calc R U . . .
HX H 0.781483 0.483073 0.508222 0.143 Uiso 1 1 calc R U . . .
C01V C 0.0552(6) 0.5271(3) 0.3585(3) 0.103(2) Uani 1 1 d . . . . .
H12 H 0.011397 0.568763 0.353796 0.155 Uiso 1 1 calc R U . . .
HY H 0.138882 0.531652 0.379998 0.155 Uiso 1 1 calc R U . . .
HZ H -0.010902 0.498320 0.375323 0.155 Uiso 1 1 calc R U . . .
H00I H 0.505040 0.418420 0.146910 0.42(9) Uiso 1 1 d . . . . .
H00K H -0.034591 0.375509 0.346469 0.65(15) Uiso 1 1 d . . . . .
Cl2 Cl 0.5338(6) 0.3954(3) 0.2176(3) 0.0370(11) Uani 0.4 1 d . . P A 2
Cl1 Cl -0.0474(5) 0.3926(3) 0.2733(3) 0.0462(11) Uani 0.4 1 d . . P B 4
F2 F 0.5000(8) 0.4124(4) 0.2163(4) 0.0339(18) Uani 0.6 1 d . . P A 3
F1 F -0.0099(6) 0.3731(3) 0.2712(3) 0.0348(14) Uani 0.6 1 d . . P B 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Ni2 Cl1 171.58(16) . . ?
O1AA Ni2 Cl3 93.41(8) . . ?
O1AA Ni2 O00E 105.42(11) . . ?
O1AA Ni2 Cl1 83.60(15) . . ?
O1 Ni2 Cl3 97.27(9) . . ?
O1 Ni2 O1AA 81.06(10) . . ?
O1 Ni2 O00E 170.55(10) . . ?
O1 Ni2 N00M 91.10(12) . . ?
O1 Ni2 Cl1 90.05(17) . . ?
O00E Ni2 Cl3 89.29(8) . . ?
O00E Ni2 Cl1 83.95(17) . . ?
N00M Ni2 Cl3 95.69(10) . . ?
N00M Ni2 O1AA 168.68(12) . . ?
N00M Ni2 O00E 81.45(12) . . ?
N00M Ni2 Cl1 88.27(17) . . ?
F1 Ni2 Cl3 166.1(2) . . ?
F1 Ni2 O1AA 77.9(2) . . ?
F1 Ni2 O1 92.1(3) . . ?
F1 Ni2 O00E 82.7(3) . . ?
F1 Ni2 N00M 94.4(2) . . ?
Cl4 Ni4 Cl2 173.03(18) . . ?
O0AA Ni4 Cl4 94.20(9) . . ?
O0AA Ni4 O00G 104.80(11) . . ?
O0AA Ni4 Cl2 83.42(18) . . ?
O2 Ni4 Cl4 97.83(9) . . ?
O2 Ni4 O0AA 80.95(11) . . ?
O2 Ni4 O00G 170.57(11) . . ?
O2 Ni4 N00P 91.95(13) . . ?
O2 Ni4 Cl2 88.3(2) . . ?
O2 Ni4 F2 91.7(3) . . ?
O00G Ni4 Cl4 89.29(8) . . ?
O00G Ni4 Cl2 85.0(2) . . ?
N00P Ni4 Cl4 94.08(12) . . ?
N00P Ni4 O0AA 169.75(13) . . ?
N00P Ni4 O00G 81.33(13) . . ?
N00P Ni4 Cl2 89.0(2) . . ?
F2 Ni4 Cl4 166.6(3) . . ?
F2 Ni4 O0AA 77.9(3) . . ?
F2 Ni4 O00G 82.4(3) . . ?
F2 Ni4 N00P 95.1(3) . . ?
O1AA Ni1 O5 88.03(11) . . ?
O1AA Ni1 Cl2 99.2(2) . . ?
O1AA Ni1 F2 102.1(3) . . ?
O0AA Ni1 O1AA 85.29(11) . . ?
O0AA Ni1 O5 170.08(12) . . ?
O0AA Ni1 Cl2 88.42(17) . . ?
O0AA Ni1 F2 77.6(2) . . ?
O1 Ni1 O1AA 82.25(10) . . ?
O1 Ni1 O0AA 93.48(11) . . ?
O1 Ni1 O5 92.87(12) . . ?
O1 Ni1 Cl2 177.7(2) . . ?
O1 Ni1 F2 169.6(2) . . ?
O5 Ni1 Cl2 85.41(18) . . ?
O5 Ni1 F2 96.7(2) . . ?
N00N Ni1 O1AA 170.58(13) . . ?
N00N Ni1 O0AA 97.18(13) . . ?
N00N Ni1 O1 88.51(13) . . ?
N00N Ni1 O5 90.59(13) . . ?
N00N Ni1 Cl2 90.0(2) . . ?
N00N Ni1 F2 87.3(3) . . ?
O1AA Ni3 O0AA 84.80(11) . . ?
O1AA Ni3 O6 167.29(14) . . ?
O1AA Ni3 Cl1 90.23(15) . . ?
O1AA Ni3 F1 76.97(16) . . ?
O0AA Ni3 O6 87.02(12) . . ?
O0AA Ni3 Cl1 99.46(19) . . ?
O0AA Ni3 F1 100.6(3) . . ?
O2 Ni3 O1AA 94.30(10) . . ?
O2 Ni3 O0AA 81.93(11) . . ?
O2 Ni3 O6 94.17(13) . . ?
O2 Ni3 N00O 88.64(13) . . ?
O2 Ni3 Cl1 175.37(16) . . ?
O2 Ni3 F1 170.55(17) . . ?
O6 Ni3 Cl1 81.53(17) . . ?
O6 Ni3 F1 95.05(18) . . ?
N00O Ni3 O1AA 97.74(13) . . ?
N00O Ni3 O0AA 170.40(14) . . ?
N00O Ni3 O6 91.92(15) . . ?
N00O Ni3 Cl1 89.8(2) . . ?
N00O Ni3 F1 89.0(3) . . ?
Ni1 O1AA Ni2 96.32(11) . . ?
Ni1 O1AA Ni3 95.01(11) . . ?
Ni3 O1AA Ni2 101.71(10) . . ?
C01E O1AA Ni2 124.6(2) . . ?
C01E O1AA Ni1 116.7(2) . . ?
C01E O1AA Ni3 116.9(3) . . ?
Ni1 O0AA Ni4 102.77(11) . . ?
Ni1 O0AA Ni3 94.89(11) . . ?
Ni3 O0AA Ni4 95.74(12) . . ?
C01J O0AA Ni4 124.1(3) . . ?
C01J O0AA Ni1 117.3(3) . . ?
C01J O0AA Ni3 116.4(2) . . ?
Ni3 O2 Ni4 99.99(13) . . ?
C00T O2 Ni4 129.3(3) . . ?
C00T O2 Ni3 130.6(3) . . ?
Ni1 O1 Ni2 99.31(12) . . ?
C00Q O1 Ni2 130.9(2) . . ?
C00Q O1 Ni1 129.8(2) . . ?
C015 O00D C018 117.4(3) . . ?
C015 O00E Ni2 110.6(2) . . ?
C015 O00E C01B 111.5(3) . . ?
C01B O00E Ni2 121.4(2) . . ?
C01K O00F C01R 112.6(4) . . ?
C01G O00G Ni4 109.9(3) . . ?
C01M O00G Ni4 121.1(3) . . ?
C01M O00G C01G 113.9(4) . . ?
Ni1 O5 H5 112.0(15) . . ?
C01P O5 Ni1 126.6(3) . . ?
C01P O5 H5 105.5(16) . . ?
N00N O00I H00I 89.4(3) . . ?
C01G O00J C01D 116.0(4) . . ?
N00O O00K H00K 96.1(3) . . ?
Ni3 O6 H6 106.3 . . ?
C01V O6 Ni3 129.2(4) . . ?
C01V O6 H6 109.5 . . ?
C011 N00M Ni2 104.4(2) . . ?
C011 N00M C017 107.7(3) . . ?
C011 N00M C01F 110.4(3) . . ?
C017 N00M Ni2 107.6(2) . . ?
C017 N00M C01F 108.9(4) . . ?
C01F N00M Ni2 117.4(3) . . ?
O00I N00N Ni1 117.4(3) . . ?
C010 N00N Ni1 128.7(3) . . ?
C010 N00N O00I 113.6(3) . . ?
O00K N00O Ni3 117.5(3) . . ?
C00X N00O Ni3 128.4(3) . . ?
C00X N00O O00K 113.8(4) . . ?
C01H N00P Ni4 104.8(3) . . ?
C01I N00P Ni4 106.8(3) . . ?
C01I N00P C01H 108.2(4) . . ?
C01T N00P Ni4 117.7(4) . . ?
C01T N00P C01H 110.5(4) . . ?
C01T N00P C01I 108.5(4) . . ?
O1 C00Q C00R 120.1(4) . . ?
O1 C00Q C00U 122.6(3) . . ?
C00R C00Q C00U 117.2(4) . . ?
C00Q C00R C017 121.0(4) . . ?
C00V C00R C00Q 120.4(4) . . ?
C00V C00R C017 118.1(4) . . ?
C00V C00S C012 121.1(4) . . ?
C00Y C00S C00V 115.3(4) . . ?
C00Y C00S C012 123.6(4) . . ?
O2 C00T C013 122.5(4) . . ?
O2 C00T C014 121.1(4) . . ?
C014 C00T C013 116.4(4) . . ?
C00Q C00U C010 124.1(4) . . ?
C00Y C00U C00Q 120.0(4) . . ?
C00Y C00U C010 115.8(4) . . ?
C00R C00V C00S 123.6(4) . . ?
C00R C00V H00V 118.2 . . ?
C00S C00V H00V 118.2 . . ?
C00Z C00W C01A 121.5(4) . . ?
C01C C00W C00Z 115.2(4) . . ?
C01C C00W C01A 123.3(4) . . ?
N00O C00X H00X 116.9 . . ?
N00O C00X C013 126.2(4) . . ?
C013 C00X H00X 116.9 . . ?
C00S C00Y C00U 123.3(4) . . ?
C00S C00Y H00Y 118.3 . . ?
C00U C00Y H00Y 118.3 . . ?
C00W C00Z H00Z 118.5 . . ?
C013 C00Z C00W 123.1(4) . . ?
C013 C00Z H00Z 118.5 . . ?
N00N C010 C00U 124.9(4) . . ?
N00N C010 H010 117.6 . . ?
C00U C010 H010 117.6 . . ?
N00M C011 H01A 109.3 . . ?
N00M C011 H01B 109.3 . . ?
N00M C011 C015 111.7(3) . . ?
H01A C011 H01B 107.9 . . ?
C015 C011 H01A 109.3 . . ?
C015 C011 H01B 109.3 . . ?
C00S C012 C019 108.6(4) . . ?
C016 C012 C00S 112.2(4) . . ?
C016 C012 C019 108.7(4) . . ?
C016 C012 C01L 109.0(4) . . ?
C01L C012 C00S 108.4(4) . . ?
C01L C012 C019 109.9(4) . . ?
C00T C013 C00X 122.8(4) . . ?
C00Z C013 C00T 120.6(4) . . ?
C00Z C013 C00X 116.6(4) . . ?
C00T C014 C01I 120.3(4) . . ?
C01C C014 C00T 120.6(4) . . ?
C01C C014 C01I 118.8(4) . . ?
O00D C015 O00E 110.7(3) . . ?
O00D C015 C011 112.9(3) . . ?
O00D C015 H015 109.3 . . ?
O00E C015 C011 105.3(3) . . ?
O00E C015 H015 109.3 . . ?
C011 C015 H015 109.3 . . ?
C012 C016 H01C 109.5 . . ?
C012 C016 H01D 109.5 . . ?
C012 C016 H01E 109.5 . . ?
H01C C016 H01D 109.5 . . ?
H01C C016 H01E 109.5 . . ?
H01D C016 H01E 109.5 . . ?
N00M C017 C00R 115.0(4) . . ?
N00M C017 H01F 108.5 . . ?
N00M C017 H01G 108.5 . . ?
C00R C017 H01F 108.5 . . ?
C00R C017 H01G 108.5 . . ?
H01F C017 H01G 107.5 . . ?
O00D C018 H01H 109.5 . . ?
O00D C018 H01I 109.5 . . ?
O00D C018 H01J 109.5 . . ?
H01H C018 H01I 109.5 . . ?
H01H C018 H01J 109.5 . . ?
H01I C018 H01J 109.5 . . ?
C012 C019 H01K 109.5 . . ?
C012 C019 H01L 109.5 . . ?
C012 C019 H01M 109.5 . . ?
H01K C019 H01L 109.5 . . ?
H01K C019 H01M 109.5 . . ?
H01L C019 H01M 109.5 . . ?
C01O C01A C00W 111.3(4) . . ?
C01O C01A C01S 108.8(4) . . ?
C01O C01A C01U 108.0(4) . . ?
C01S C01A C00W 107.9(4) . . ?
C01S C01A C01U 110.3(5) . . ?
C01U C01A C00W 110.5(4) . . ?
O00E C01B H01N 109.5 . . ?
O00E C01B H01O 109.5 . . ?
O00E C01B H01P 109.5 . . ?
H01N C01B H01O 109.5 . . ?
H01N C01B H01P 109.5 . . ?
H01O C01B H01P 109.5 . . ?
C00W C01C H01Q 118.0 . . ?
C014 C01C C00W 123.9(4) . . ?
C014 C01C H01Q 118.0 . . ?
O00J C01D H01R 109.5 . . ?
O00J C01D H01S 109.5 . . ?
O00J C01D H01T 109.5 . . ?
H01R C01D H01S 109.5 . . ?
H01R C01D H01T 109.5 . . ?
H01S C01D H01T 109.5 . . ?
O1AA C01E H01U 109.5 . . ?
O1AA C01E H01V 109.5 . . ?
O1AA C01E H01W 109.5 . . ?
H01U C01E H01V 109.5 . . ?
H01U C01E H01W 109.5 . . ?
H01V C01E H01W 109.5 . . ?
N00M C01F H01X 109.5 . . ?
N00M C01F H01Y 109.5 . . ?
N00M C01F H 109.5 . . ?
H01X C01F H01Y 109.5 . . ?
H01X C01F H 109.5 . . ?
H01Y C01F H 109.5 . . ?
O00G C01G H01Z 109.0 . . ?
O00G C01G C01H 106.0(4) . . ?
O00J C01G O00G 110.3(4) . . ?
O00J C01G H01Z 109.0 . . ?
O00J C01G C01H 113.6(4) . . ?
C01H C01G H01Z 109.0 . . ?
N00P C01H C01G 111.0(4) . . ?
N00P C01H H01 109.4 . . ?
N00P C01H HA 109.4 . . ?
C01G C01H H01 109.4 . . ?
C01G C01H HA 109.4 . . ?
H01 C01H HA 108.0 . . ?
N00P C01I C014 113.7(4) . . ?
N00P C01I H1 108.8 . . ?
N00P C01I HB 108.8 . . ?
C014 C01I H1 108.8 . . ?
C014 C01I HB 108.8 . . ?
H1 C01I HB 107.7 . . ?
O0AA C01J H2 109.5 . . ?
O0AA C01J HC 109.5 . . ?
O0AA C01J HD 109.5 . . ?
H2 C01J HC 109.5 . . ?
H2 C01J HD 109.5 . . ?
HC C01J HD 109.5 . . ?
O00F C01K H13 109.5 . . ?
O00F C01K HE 109.5 . . ?
O00F C01K C01N 110.6(4) . . ?
H13 C01K HE 108.1 . . ?
C01N C01K H13 109.5 . . ?
C01N C01K HE 109.5 . . ?
C012 C01L H3 109.5 . . ?
C012 C01L HF 109.5 . . ?
C012 C01L HG 109.5 . . ?
H3 C01L HF 109.5 . . ?
H3 C01L HG 109.5 . . ?
HF C01L HG 109.5 . . ?
O00G C01M H4 109.5 . . ?
O00G C01M HH 109.5 . . ?
O00G C01M HI 109.5 . . ?
H4 C01M HH 109.5 . . ?
H4 C01M HI 109.5 . . ?
HH C01M HI 109.5 . . ?
C01K C01N H14 109.5 . . ?
C01K C01N HJ 109.5 . . ?
C01K C01N HK 109.5 . . ?
H14 C01N HJ 109.5 . . ?
H14 C01N HK 109.5 . . ?
HJ C01N HK 109.5 . . ?
C01A C01O H7 109.5 . . ?
C01A C01O HL 109.5 . . ?
C01A C01O HM 109.5 . . ?
H7 C01O HL 109.5 . . ?
H7 C01O HM 109.5 . . ?
HL C01O HM 109.5 . . ?
O5 C01P H8 109.5 . . ?
O5 C01P HN 109.5 . . ?
O5 C01P HO 109.5 . . ?
H8 C01P HN 109.5 . . ?
H8 C01P HO 109.5 . . ?
HN C01P HO 109.5 . . ?
H15 C01Q HP 109.5 . . ?
H15 C01Q HQ 109.5 . . ?
HP C01Q HQ 109.5 . . ?
C01R C01Q H15 109.5 . . ?
C01R C01Q HP 109.5 . . ?
C01R C01Q HQ 109.5 . . ?
O00F C01R C01Q 108.3(4) . . ?
O00F C01R H16 110.0 . . ?
O00F C01R HR 110.0 . . ?
C01Q C01R H16 110.0 . . ?
C01Q C01R HR 110.0 . . ?
H16 C01R HR 108.4 . . ?
C01A C01S H9 109.5 . . ?
C01A C01S HS 109.5 . . ?
C01A C01S HT 109.5 . . ?
H9 C01S HS 109.5 . . ?
H9 C01S HT 109.5 . . ?
HS C01S HT 109.5 . . ?
N00P C01T H10 109.5 . . ?
N00P C01T HU 109.5 . . ?
N00P C01T HV 109.5 . . ?
H10 C01T HU 109.5 . . ?
H10 C01T HV 109.5 . . ?
HU C01T HV 109.5 . . ?
C01A C01U H11 109.5 . . ?
C01A C01U HW 109.5 . . ?
C01A C01U HX 109.5 . . ?
H11 C01U HW 109.5 . . ?
H11 C01U HX 109.5 . . ?
HW C01U HX 109.5 . . ?
O6 C01V H12 109.5 . . ?
O6 C01V HY 109.5 . . ?
O6 C01V HZ 109.5 . . ?
H12 C01V HY 109.5 . . ?
H12 C01V HZ 109.5 . . ?
HY C01V HZ 109.5 . . ?
Ni1 Cl2 Ni4 85.35(15) . . ?
Ni3 Cl1 Ni2 84.38(12) . . ?
Ni4 F2 Ni1 101.2(3) . . ?
Ni2 F1 Ni3 103.0(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni2 Cl3 2.3690(13) . ?
Ni2 O1AA 2.091(3) . ?
Ni2 O1 2.036(3) . ?
Ni2 O00E 2.173(3) . ?
Ni2 N00M 2.089(3) . ?
Ni2 Cl1 2.504(5) . ?
Ni2 F1 2.019(6) . ?
Ni4 Cl4 2.3510(14) . ?
Ni4 O0AA 2.092(3) . ?
Ni4 O2 2.023(3) . ?
Ni4 O00G 2.175(3) . ?
Ni4 N00P 2.091(4) . ?
Ni4 Cl2 2.465(6) . ?
Ni4 F2 2.068(8) . ?
Ni1 O1AA 2.058(3) . ?
Ni1 O0AA 2.051(3) . ?
Ni1 O1 2.019(3) . ?
Ni1 O5 2.117(3) . ?
Ni1 N00N 2.014(4) . ?
Ni1 Cl2 2.308(7) . ?
Ni1 F2 2.122(10) . ?
Ni3 O1AA 2.058(3) . ?
Ni3 O0AA 2.069(3) . ?
Ni3 O2 2.005(3) . ?
Ni3 O6 2.088(3) . ?
Ni3 N00O 2.014(4) . ?
Ni3 Cl1 2.281(6) . ?
Ni3 F1 2.093(7) . ?
O1AA C01E 1.434(5) . ?
O0AA C01J 1.441(5) . ?
O2 C00T 1.318(5) . ?
O1 C00Q 1.313(5) . ?
O00D C015 1.404(4) . ?
O00D C018 1.430(5) . ?
O00E C015 1.443(5) . ?
O00E C01B 1.456(5) . ?
O00F C01K 1.409(5) . ?
O00F C01R 1.425(5) . ?
O00G C01G 1.444(5) . ?
O00G C01M 1.436(5) . ?
O5 H5 0.894(10) . ?
O5 C01P 1.433(5) . ?
O00I N00N 1.410(4) . ?
O00I H00I 0.949(4) . ?
O00J C01D 1.436(5) . ?
O00J C01G 1.408(5) . ?
O00K N00O 1.410(4) . ?
O00K H00K 0.970(4) . ?
O6 H6 0.8400 . ?
O6 C01V 1.371(6) . ?
N00M C011 1.478(5) . ?
N00M C017 1.493(5) . ?
N00M C01F 1.494(5) . ?
N00N C010 1.286(5) . ?
N00O C00X 1.262(6) . ?
N00P C01H 1.494(5) . ?
N00P C01I 1.489(6) . ?
N00P C01T 1.483(6) . ?
C00Q C00R 1.409(5) . ?
C00Q C00U 1.420(5) . ?
C00R C00V 1.386(6) . ?
C00R C017 1.516(5) . ?
C00S C00V 1.403(6) . ?
C00S C00Y 1.389(5) . ?
C00S C012 1.543(6) . ?
C00T C013 1.422(5) . ?
C00T C014 1.411(6) . ?
C00U C00Y 1.402(6) . ?
C00U C010 1.452(6) . ?
C00V H00V 0.9500 . ?
C00W C00Z 1.395(6) . ?
C00W C01A 1.533(7) . ?
C00W C01C 1.395(6) . ?
C00X H00X 0.9500 . ?
C00X C013 1.475(6) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C013 1.391(6) . ?
C010 H010 0.9500 . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C015 1.521(6) . ?
C012 C016 1.523(5) . ?
C012 C019 1.546(6) . ?
C012 C01L 1.525(6) . ?
C014 C01C 1.380(6) . ?
C014 C01I 1.524(6) . ?
C015 H015 1.0000 . ?
C016 H01C 0.9800 . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C017 H01F 0.9900 . ?
C017 H01G 0.9900 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C01A C01O 1.520(6) . ?
C01A C01S 1.532(7) . ?
C01A C01U 1.533(7) . ?
C01B H01N 0.9800 . ?
C01B H01O 0.9800 . ?
C01B H01P 0.9800 . ?
C01C H01Q 0.9500 . ?
C01D H01R 0.9800 . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01E H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01E H01W 0.9800 . ?
C01F H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01F H 0.9800 . ?
C01G H01Z 1.0000 . ?
C01G C01H 1.500(7) . ?
C01H H01 0.9900 . ?
C01H HA 0.9900 . ?
C01I H1 0.9900 . ?
C01I HB 0.9900 . ?
C01J H2 0.9800 . ?
C01J HC 0.9800 . ?
C01J HD 0.9800 . ?
C01K H13 0.9900 . ?
C01K HE 0.9900 . ?
C01K C01N 1.483(6) . ?
C01L H3 0.9800 . ?
C01L HF 0.9800 . ?
C01L HG 0.9800 . ?
C01M H4 0.9800 . ?
C01M HH 0.9800 . ?
C01M HI 0.9800 . ?
C01N H14 0.9800 . ?
C01N HJ 0.9800 . ?
C01N HK 0.9800 . ?
C01O H7 0.9800 . ?
C01O HL 0.9800 . ?
C01O HM 0.9800 . ?
C01P H8 0.9800 . ?
C01P HN 0.9800 . ?
C01P HO 0.9800 . ?
C01Q H15 0.9800 . ?
C01Q HP 0.9800 . ?
C01Q HQ 0.9800 . ?
C01Q C01R 1.517(7) . ?
C01R H16 0.9900 . ?
C01R HR 0.9900 . ?
C01S H9 0.9800 . ?
C01S HS 0.9800 . ?
C01S HT 0.9800 . ?
C01T H10 0.9800 . ?
C01T HU 0.9800 . ?
C01T HV 0.9800 . ?
C01U H11 0.9800 . ?
C01U HW 0.9800 . ?
C01U HX 0.9800 . ?
C01V H12 0.9800 . ?
C01V HY 0.9800 . ?
C01V HZ 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni2 O1 C00Q C00R 15.5(6) . . . . ?
Ni2 O1 C00Q C00U -166.1(3) . . . . ?
Ni2 O00E C015 O00D -155.2(3) . . . . ?
Ni2 O00E C015 C011 -32.8(4) . . . . ?
Ni2 N00M C011 C015 -50.4(4) . . . . ?
Ni2 N00M C017 C00R 68.5(4) . . . . ?
Ni4 O2 C00T C013 164.0(3) . . . . ?
Ni4 O2 C00T C014 -17.7(6) . . . . ?
Ni4 O00G C01G O00J 158.9(3) . . . . ?
Ni4 O00G C01G C01H 35.6(4) . . . . ?
Ni4 N00P C01H C01G 49.4(5) . . . . ?
Ni4 N00P C01I C014 -70.1(4) . . . . ?
Ni1 O1 C00Q C00R -165.2(3) . . . . ?
Ni1 O1 C00Q C00U 13.3(6) . . . . ?
Ni1 N00N C010 C00U 8.9(6) . . . . ?
Ni3 O2 C00T C013 -10.5(6) . . . . ?
Ni3 O2 C00T C014 167.8(3) . . . . ?
Ni3 N00O C00X C013 -8.1(7) . . . . ?
O2 C00T C013 C00X 4.4(6) . . . . ?
O2 C00T C013 C00Z -177.5(4) . . . . ?
O2 C00T C014 C01C 176.8(4) . . . . ?
O2 C00T C014 C01I -9.5(7) . . . . ?
O1 C00Q C00R C00V -178.0(4) . . . . ?
O1 C00Q C00R C017 9.9(6) . . . . ?
O1 C00Q C00U C00Y 177.9(4) . . . . ?
O1 C00Q C00U C010 -4.7(6) . . . . ?
O00G C01G C01H N00P -57.9(5) . . . . ?
O00I N00N C010 C00U -177.6(4) . . . . ?
O00J C01G C01H N00P -179.1(4) . . . . ?
O00K N00O C00X C013 178.1(4) . . . . ?
N00M C011 C015 O00D 177.8(3) . . . . ?
N00M C011 C015 O00E 56.9(4) . . . . ?
N00O C00X C013 C00T 5.1(7) . . . . ?
N00O C00X C013 C00Z -173.0(4) . . . . ?
C00Q C00R C00V C00S -0.9(7) . . . . ?
C00Q C00R C017 N00M -58.3(5) . . . . ?
C00Q C00U C00Y C00S 1.2(6) . . . . ?
C00Q C00U C010 N00N -6.8(7) . . . . ?
C00R C00Q C00U C00Y -3.6(6) . . . . ?
C00R C00Q C00U C010 173.8(4) . . . . ?
C00T C014 C01C C00W 2.2(8) . . . . ?
C00T C014 C01I N00P 60.2(6) . . . . ?
C00U C00Q C00R C00V 3.5(6) . . . . ?
C00U C00Q C00R C017 -168.6(4) . . . . ?
C00V C00R C017 N00M 129.4(4) . . . . ?
C00V C00S C00Y C00U 1.5(6) . . . . ?
C00V C00S C012 C016 178.2(4) . . . . ?
C00V C00S C012 C019 58.0(5) . . . . ?
C00V C00S C012 C01L -61.4(5) . . . . ?
C00W C00Z C013 C00T -0.7(7) . . . . ?
C00W C00Z C013 C00X 177.5(4) . . . . ?
C00Y C00S C00V C00R -1.6(7) . . . . ?
C00Y C00S C012 C016 -0.7(6) . . . . ?
C00Y C00S C012 C019 -120.9(4) . . . . ?
C00Y C00S C012 C01L 119.7(5) . . . . ?
C00Y C00U C010 N00N 170.7(4) . . . . ?
C00Z C00W C01A C01O -41.6(6) . . . . ?
C00Z C00W C01A C01S 77.7(6) . . . . ?
C00Z C00W C01A C01U -161.6(4) . . . . ?
C00Z C00W C01C C014 1.4(7) . . . . ?
C010 C00U C00Y C00S -176.4(4) . . . . ?
C011 N00M C017 C00R -179.4(3) . . . . ?
C012 C00S C00V C00R 179.4(4) . . . . ?
C012 C00S C00Y C00U -179.6(4) . . . . ?
C013 C00T C014 C01C -4.9(7) . . . . ?
C013 C00T C014 C01I 168.9(4) . . . . ?
C014 C00T C013 C00X -173.9(4) . . . . ?
C014 C00T C013 C00Z 4.2(6) . . . . ?
C017 N00M C011 C015 -164.6(4) . . . . ?
C017 C00R C00V C00S 171.4(4) . . . . ?
C018 O00D C015 O00E 59.5(4) . . . . ?
C018 O00D C015 C011 -58.3(5) . . . . ?
C01A C00W C00Z C013 -178.5(4) . . . . ?
C01A C00W C01C C014 177.7(4) . . . . ?
C01B O00E C015 O00D 66.4(4) . . . . ?
C01B O00E C015 C011 -171.2(3) . . . . ?
C01C C00W C00Z C013 -2.1(7) . . . . ?
C01C C00W C01A C01O 142.3(5) . . . . ?
C01C C00W C01A C01S -98.3(5) . . . . ?
C01C C00W C01A C01U 22.4(7) . . . . ?
C01C C014 C01I N00P -126.0(5) . . . . ?
C01D O00J C01G O00G -59.3(5) . . . . ?
C01D O00J C01G C01H 59.5(5) . . . . ?
C01F N00M C011 C015 76.6(4) . . . . ?
C01F N00M C017 C00R -59.7(4) . . . . ?
C01H N00P C01I C014 177.5(4) . . . . ?
C01I N00P C01H C01G 163.1(4) . . . . ?
C01I C014 C01C C00W -171.6(4) . . . . ?
C01K O00F C01R C01Q -171.9(4) . . . . ?
C01M O00G C01G O00J -61.5(5) . . . . ?
C01M O00G C01G C01H 175.2(4) . . . . ?
C01R O00F C01K C01N -175.9(4) . . . . ?
C01T N00P C01H C01G -78.4(5) . . . . ?
C01T N00P C01I C014 57.7(5) . . . . ?
