#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:18:46 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293055 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715653.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_7715653
loop_
_publ_author_name
'Borys, Andryj M.'
'Vedani, Luca'
'Hevia, Eva'
_publ_section_title
;
 The coordination of alkali-metal nickelates to organic π-systems:
 synthetic, structural and spectroscopic insights.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8382
_journal_page_last               8390
_journal_paper_doi               10.1039/d4dt00889h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C63 H40 D24 Li Ni2 O6 P3'
_chemical_formula_sum            'C63 H40 D24 Li Ni2 O6 P3'
_chemical_formula_weight         1158.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-17 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.0750(10)
_cell_angle_beta                 90.7380(10)
_cell_angle_gamma                111.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   11.81670(10)
_cell_length_b                   12.24780(10)
_cell_length_c                   22.25210(10)
_cell_measurement_reflns_used    64387
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      32.3330
_cell_measurement_theta_min      2.2210
_cell_volume                     2999.91(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  64.00   0.50    9.00    --   14.06-111.00 -53.00  114
  2  ω    -64.00  -3.00   0.50    9.00    --  -14.53 111.00  39.00  122
  3  ω     -9.00  96.00   0.50    9.00    --   14.06  38.00 120.00  210
  4  ω    -64.00  38.00   0.50    9.00    --   14.06 -57.00 -30.00  204
  5  ω     -9.00  96.00   0.50    9.00    --   14.06  38.00 -30.00  210
  6  ω    -64.00  38.00   0.50    9.00    --   14.06 -57.00-180.00  204
  7  ω    -18.00  29.00   0.50    9.00    --  -14.53 -99.00 -60.00   94
  8  ω    -25.00  68.00   0.50    9.00    --  -14.53  19.00  30.00  186
  9  ω    -18.00  29.00   0.50    9.00    --  -14.53 -99.00 120.00   94
 10  ω    -87.00 -24.00   0.50    9.00    --  -14.53 145.00-148.66  126
 11  ω    -83.00 -21.00   0.50    9.00    --  -14.53 139.00  86.61  124
 12  ω    -82.00 -21.00   0.50    9.00    --  -14.53 138.00 -34.27  122
 13  ω    -93.00   9.00   0.50    9.00    --  -14.53 -57.00-120.00  204
 14  ω    -63.00  19.00   0.50    9.00    --   14.06   0.00-150.00  164
 15  ω      6.50  58.00   0.50    9.00    --   14.06 -99.00-150.00  103
 16  ω    -63.00  92.00   0.50    9.00    --   14.06   0.00-180.00  310
 17  ω    -91.00 -51.00   0.50    9.00    --  -14.53-178.00 -90.00   80
 18  ω    -25.00  68.00   0.50    9.00    --  -14.53  19.00-180.00  186
 19  ω    -81.00 -20.00   0.50    9.00    --  -14.53 137.00  29.37  122
 20  ω    -88.00 -26.00   0.50    9.00    --  -14.53 148.00-165.92  124
 21  ω    -71.50 -36.00   0.50    9.00    --  -14.53 144.00 -73.67   71
 22  ω    -91.00 -61.00   0.50    9.00    --  -14.53-178.00 -30.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0168223000
_diffrn_orient_matrix_UB_12      -0.0122182000
_diffrn_orient_matrix_UB_13      -0.0310433000
_diffrn_orient_matrix_UB_21      -0.0172290000
_diffrn_orient_matrix_UB_22      -0.0608735000
_diffrn_orient_matrix_UB_23      0.0038642000
_diffrn_orient_matrix_UB_31      -0.0596711000
_diffrn_orient_matrix_UB_32      -0.0031175000
_diffrn_orient_matrix_UB_33      0.0064483000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            156694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.034
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         16811
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²+1.2813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13983
_reflns_number_total             16811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00889h2.cif
_cod_data_source_block           23eh113_amb-1078
_cod_depositor_comments
'Adding full bibliography for 7715639--7715655.cif.'
_cod_database_code               7715653
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C126  H126  Li2  Ni4  O12  P6  '
_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   0.977
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C55-C54A \\sim C55-C54
 with sigma of 0.02
 C54A-C53 \\sim C54-C53
 with sigma of 0.02
 C63-C62A \\sim C63-C62
 with sigma of 0.02
 C62A-C61 \\sim C62-C61
 with sigma of 0.02
 C59-C58 \\sim C59-C58A
 with sigma of 0.02
 C57-C56 \\sim C57A-C56
 with sigma of 0.02
 C58-C57 \\sim C58A-C57A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C54A) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.01
Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.01
4. Others
 Sof(D53C)=Sof(D53D)=Sof(D55C)=Sof(D55D)=Sof(C54A)=Sof(D54C)=Sof(D54D)=1-FVAR(1)
 Sof(D53A)=Sof(D53B)=Sof(D55A)=Sof(D55B)=Sof(C54)=Sof(D54A)=Sof(D54B)=FVAR(1)
 Sof(D63C)=Sof(D63D)=Sof(D61C)=Sof(D61D)=Sof(C62A)=Sof(D62C)=Sof(D62D)=1-FVAR(2)
 Sof(D63A)=Sof(D63B)=Sof(D61A)=Sof(D61B)=Sof(C62)=Sof(D62A)=Sof(D62B)=FVAR(2)
 Sof(D59C)=Sof(D59D)=Sof(D56C)=Sof(D56D)=Sof(C58A)=Sof(D58C)=Sof(D58D)=
 Sof(C57A)=Sof(D57C)=Sof(D57D)=1-FVAR(3)
 Sof(D59A)=Sof(D59B)=Sof(D56A)=Sof(D56B)=Sof(C58)=Sof(D58A)=Sof(D58B)=Sof(C57)=
 Sof(D57A)=Sof(D57B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C52(D52A,D52B), C53(D53A,D53B), C53(D53C,D53D), C63(D63A,D63B), C63(D63C,
 D63D), C61(D61A,D61B), C61(D61C,D61D), C60(D60A,D60B), C55(D55A,D55B),
 C55(D55C,D55D), C59(D59A,D59B), C59(D59C,D59D), C56(D56A,D56B), C56(D56C,D56D),
  C62(D62A,D62B), C54(D54A,D54B), C54A(D54C,D54D), C62A(D62C,D62D), C58(D58A,
 D58B), C57(D57A,D57B), C58A(D58C,D58D), C57A(D57C,D57D)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C17(H17), C39(H39), C33(H33), C27(H27), C9(H9), C23(H23), C45(H45),
 C47(H47), C35(H35), C51(H51), C21(H21), C18(H18), C38(H38), C41(H41), C19(H19),
  C32(H32), C8(H8), C43(H43), C6(H6), C7(H7), C37(H37), C36(H36), C31(H31),
 C44(H44), C20(H20), C48(H48), C49(H49), C15(H15), C50(H50), C11(H11), C26(H26),
  C29(H29), C42(H42), C24(H24), C30(H30), C25(H25), C13(H13), C14(H14), C12(H12)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.191
_oxdiff_exptl_absorpt_empirical_full_min 0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.60210(2) 0.44220(2) 0.75210(2) 0.02455(5) Uani 1 1 d . . . . .
Ni1 Ni 0.71312(2) 0.30581(2) 0.76257(2) 0.02405(5) Uani 1 1 d . . . . .
P3 P 0.54731(4) 0.46245(4) 0.65990(2) 0.02529(8) Uani 1 1 d . . . . .
P2 P 0.80336(4) 0.49770(3) 0.75423(2) 0.02516(8) Uani 1 1 d . . . . .
P1 P 0.75922(4) 0.25804(4) 0.85069(2) 0.02542(8) Uani 1 1 d . . . . .
O2 O 0.44959(12) 0.19780(12) 0.75697(7) 0.0458(3) Uani 1 1 d . . . . .
O4 O 0.32461(15) 0.07998(13) 0.86606(7) 0.0500(3) Uani 1 1 d . . . . .
O1 O 0.75866(16) 0.13941(14) 0.67738(7) 0.0562(4) Uani 1 1 d . . . . .
O5 O 0.34891(15) -0.07374(14) 0.74362(7) 0.0579(4) Uani 1 1 d . . . . .
O6 O 0.16832(14) 0.05376(18) 0.75486(8) 0.0664(5) Uani 1 1 d . . . . .
O3 O 0.47788(16) 0.53615(17) 0.84064(8) 0.0674(5) Uani 1 1 d . . . . .
C40 C 0.38372(14) 0.40586(14) 0.63949(7) 0.0286(3) Uani 1 1 d . . . . .
C22 C 0.89826(15) 0.59380(14) 0.81563(7) 0.0315(3) Uani 1 1 d . . . . .
C16 C 0.68797(14) 0.28760(15) 0.91942(7) 0.0288(3) Uani 1 1 d . . . . .
C28 C 0.89183(14) 0.55674(14) 0.68872(7) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.54420(15) 0.27698(15) 0.75793(7) 0.0302(3) Uani 1 1 d . . . . .
C4 C 0.92166(14) 0.32178(15) 0.87157(7) 0.0291(3) Uani 1 1 d . . . . .
C46 C 0.60613(15) 0.39388(16) 0.59887(7) 0.0319(3) Uani 1 1 d . . . . .
C34 C 0.58558(14) 0.61489(15) 0.63975(7) 0.0287(3) Uani 1 1 d . . . . .
C5 C 0.96871(16) 0.36998(16) 0.92888(8) 0.0351(4) Uani 1 1 d . . . . .
H5 H 0.915124 0.371491 0.960107 0.042 Uiso 1 1 calc R U . . .
C1 C 0.74013(16) 0.20831(15) 0.70884(7) 0.0323(3) Uani 1 1 d . . . . .
C17 C 0.66322(16) 0.39049(16) 0.92357(8) 0.0353(4) Uani 1 1 d . . . . .
H17 H 0.682450 0.441130 0.891312 0.042 Uiso 1 1 calc R U . . .
C39 C 0.55094(17) 0.64355(16) 0.58415(8) 0.0364(4) Uani 1 1 d . . . . .
H39 H 0.506516 0.582881 0.555213 0.044 Uiso 1 1 calc R U . . .
C33 C 0.91816(16) 0.48522(17) 0.64496(8) 0.0376(4) Uani 1 1 d . . . . .
H33 H 0.895462 0.403860 0.650506 0.045 Uiso 1 1 calc R U . . .
C3 C 0.52970(16) 0.49887(17) 0.80664(8) 0.0361(4) Uani 1 1 d . . . . .
C27 C 1.02074(17) 0.60848(17) 0.82247(9) 0.0433(4) Uani 1 1 d . . . . .
H27 H 1.057255 0.575413 0.792375 0.052 Uiso 1 1 calc R U . . .
C9 C 1.00278(16) 0.32150(18) 0.82659(8) 0.0384(4) Uani 1 1 d . . . . .
H9 H 0.972602 0.290811 0.787064 0.046 Uiso 1 1 calc R U . . .
C10 C 0.73011(16) 0.10072(15) 0.85434(7) 0.0323(3) Uani 1 1 d . . . . .
C23 C 0.84951(19) 0.64618(16) 0.86027(8) 0.0399(4) Uani 1 1 d . . . . .
H23 H 0.767172 0.639741 0.856328 0.048 Uiso 1 1 calc R U . . .
C45 C 0.33531(17) 0.34982(17) 0.58390(8) 0.0391(4) Uani 1 1 d . . . . .
H45 H 0.387410 0.335568 0.554854 0.047 Uiso 1 1 calc R U . . .
C47 C 0.67770(17) 0.45353(19) 0.55309(8) 0.0411(4) Uani 1 1 d . . . . .
H47 H 0.696709 0.535504 0.551376 0.049 Uiso 1 1 calc R U . . .
C35 C 0.64653(16) 0.70563(16) 0.68210(8) 0.0369(4) Uani 1 1 d . . . . .
H35 H 0.669829 0.687850 0.720295 0.044 Uiso 1 1 calc R U . . .
C51 C 0.58136(19) 0.27399(17) 0.60063(8) 0.0403(4) Uani 1 1 d . . . . .
H51 H 0.532845 0.231853 0.631499 0.048 Uiso 1 1 calc R U . . .
C21 C 0.65645(19) 0.21338(19) 0.96683(8) 0.0424(4) Uani 1 1 d . . . . .
H21 H 0.672103 0.142436 0.964742 0.051 Uiso 1 1 calc R U . . .
C18 C 0.61072(18) 0.41994(18) 0.97434(9) 0.0438(4) Uani 1 1 d . . . . .
H18 H 0.596124 0.491414 0.976988 0.053 Uiso 1 1 calc R U . . .
C38 C 0.58087(19) 0.75964(18) 0.57093(9) 0.0434(4) Uani 1 1 d . . . . .
H38 H 0.558844 0.778126 0.532639 0.052 Uiso 1 1 calc R U . . .
C41 C 0.30507(17) 0.42681(18) 0.68086(9) 0.0416(4) Uani 1 1 d . . . . .
H41 H 0.336135 0.464598 0.719147 0.050 Uiso 1 1 calc R U . . .
C19 C 0.57965(18) 0.3461(2) 1.02091(8) 0.0460(5) Uani 1 1 d . . . . .
H19 H 0.542929 0.366130 1.055417 0.055 Uiso 1 1 calc R U . . .
C32 C 0.97728(19) 0.5304(2) 0.59298(9) 0.0474(5) Uani 1 1 d . . . . .
H32 H 0.994785 0.479761 0.563759 0.057 Uiso 1 1 calc R U . . .
C8 C 1.12676(18) 0.3654(2) 0.83887(9) 0.0462(5) Uani 1 1 d . . . . .
H8 H 1.180772 0.362833 0.808038 0.055 Uiso 1 1 calc R U . . .
C43 C 0.13518(17) 0.33555(19) 0.61160(10) 0.0479(5) Uani 1 1 d . . . . .
H43 H 0.050644 0.310863 0.602394 0.057 Uiso 1 1 calc R U . . .
C6 C 1.09330(17) 0.41577(18) 0.94064(9) 0.0421(4) Uani 1 1 d . . . . .
H6 H 1.124376 0.449156 0.979673 0.051 Uiso 1 1 calc R U . . .
C7 C 1.17221(17) 0.41294(19) 0.89572(9) 0.0444(4) Uani 1 1 d . . . . .
H7 H 1.257303 0.443546 0.903945 0.053 Uiso 1 1 calc R U . . .
C37 C 0.64282(18) 0.84884(17) 0.61339(10) 0.0442(4) Uani 1 1 d . . . . .
H37 H 0.663988 0.928386 0.604102 0.053 Uiso 1 1 calc R U . . .
C36 C 0.67370(18) 0.82179(17) 0.66921(10) 0.0437(4) Uani 1 1 d . . . . .
H36 H 0.713628 0.882778 0.698877 0.052 Uiso 1 1 calc R U . . .
C31 C 1.01026(19) 0.6471(2) 0.58375(10) 0.0520(5) Uani 1 1 d . . . . .
H31 H 1.049874 0.677531 0.548122 0.062 Uiso 1 1 calc R U . . .
C44 C 0.21139(18) 0.31432(19) 0.57031(10) 0.0471(5) Uani 1 1 d . . . . .
H44 H 0.179525 0.275320 0.532365 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6022(2) 0.2429(2) 1.01713(9) 0.0493(5) Uani 1 1 d . . . . .
H20 H 0.580511 0.191672 1.049096 0.059 Uiso 1 1 calc R U . . .
C48 C 0.7215(2) 0.3936(2) 0.50984(9) 0.0527(5) Uani 1 1 d . . . . .
H48 H 0.769030 0.434710 0.478423 0.063 Uiso 1 1 calc R U . . .
C49 C 0.6964(2) 0.2756(2) 0.51242(9) 0.0553(6) Uani 1 1 d . . . . .
H49 H 0.726862 0.235342 0.482946 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6218(2) 0.02204(18) 0.82896(10) 0.0490(5) Uani 1 1 d . . . . .
H15 H 0.566360 0.050848 0.810179 0.059 Uiso 1 1 calc R U . . .
C50 C 0.6268(2) 0.2153(2) 0.55774(9) 0.0520(5) Uani 1 1 d . . . . .
H50 H 0.610031 0.133724 0.559643 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8106(2) 0.05601(18) 0.88062(10) 0.0461(5) Uani 1 1 d . . . . .
H11 H 0.885266 0.107916 0.898551 0.055 Uiso 1 1 calc R U . . .
C26 C 1.0899(2) 0.6707(2) 0.87263(11) 0.0553(6) Uani 1 1 d . . . . .
H26 H 1.172898 0.679276 0.876571 0.066 Uiso 1 1 calc R U . . .
C29 C 0.92764(19) 0.67566(18) 0.67882(10) 0.0463(5) Uani 1 1 d . . . . .
H29 H 0.912288 0.727321 0.708226 0.056 Uiso 1 1 calc R U . . .
C42 C 0.18224(18) 0.3932(2) 0.66685(10) 0.0513(5) Uani 1 1 d . . . . .
H42 H 0.130080 0.409746 0.695130 0.062 Uiso 1 1 calc R U . . .
C24 C 0.9194(2) 0.70792(18) 0.91067(9) 0.0528(5) Uani 1 1 d . . . . .
H24 H 0.883936 0.741690 0.940966 0.063 Uiso 1 1 calc R U . . .
C30 C 0.9855(2) 0.7199(2) 0.62653(12) 0.0578(6) Uani 1 1 d . . . . .
H30 H 1.008117 0.801027 0.620358 0.069 Uiso 1 1 calc R U . . .
C25 C 1.0392(2) 0.72002(19) 0.91661(10) 0.0574(6) Uani 1 1 d . . . . .
H25 H 1.086756 0.762171 0.950887 0.069 Uiso 1 1 calc R U . . .
C52 C 0.3306(2) 0.19125(19) 0.89265(11) 0.0550(5) Uani 1 1 d . . . . .
D52A D 0.294503 0.231255 0.864863 0.066 Uiso 1 1 calc R U . . .
D52B D 0.415784 0.242299 0.902505 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6733(3) -0.1408(2) 0.85587(11) 0.0615(6) Uani 1 1 d . . . . .
H13 H 0.654097 -0.222994 0.856352 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5929(3) -0.0981(2) 0.83053(12) 0.0628(6) Uani 1 1 d . . . . .
H14 H 0.517236 -0.150708 0.813982 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7818(3) -0.0647(2) 0.88065(12) 0.0614(6) Uani 1 1 d . . . . .
H12 H 0.837777 -0.094624 0.897963 0.074 Uiso 1 1 calc R U . . .
C53 C 0.2588(3) 0.1637(3) 0.94925(13) 0.0715(7) Uani 1 1 d D U . . .
D53A D 0.311127 0.201829 0.985188 0.086 Uiso 0.545(15) 1 calc R U P A 1
D53B D 0.190182 0.191923 0.947697 0.086 Uiso 0.545(15) 1 calc R U P A 1
D53C D 0.171402 0.146300 0.940802 0.086 Uiso 0.455(15) 1 calc R U P A 2
D53D D 0.289342 0.228965 0.980503 0.086 Uiso 0.455(15) 1 calc R U P A 2
C63 C 0.1415(3) 0.0796(3) 0.69636(13) 0.0772(8) Uani 1 1 d D U . . .
D63A D 0.181269 0.045602 0.665591 0.093 Uiso 0.198(16) 1 calc R U P B 1
D63B D 0.168947 0.165313 0.692683 0.093 Uiso 0.198(16) 1 calc R U P B 1
D63C D 0.144233 0.018068 0.666280 0.093 Uiso 0.802(16) 1 calc R U P B 2
D63D D 0.200863 0.155919 0.685660 0.093 Uiso 0.802(16) 1 calc R U P B 2
C61 C -0.0421(2) 0.0026(3) 0.74653(14) 0.0740(8) Uani 1 1 d D U . . .
D61A D -0.102704 -0.077973 0.747030 0.089 Uiso 0.198(16) 1 calc R U P B 1
D61B D -0.082478 0.058366 0.758242 0.089 Uiso 0.198(16) 1 calc R U P B 1
D61C D -0.106024 0.025031 0.766107 0.089 Uiso 0.802(16) 1 calc R U P B 2
D61D D -0.078290 -0.079586 0.729842 0.089 Uiso 0.802(16) 1 calc R U P B 2
C60 C 0.0601(2) 0.0175(3) 0.78984(14) 0.0765(8) Uani 1 1 d . U . . .
D60A D 0.065042 0.077918 0.822210 0.092 Uiso 1 1 calc R U . . .
D60B D 0.049371 -0.057143 0.808312 0.092 Uiso 1 1 calc R U . . .
C55 C 0.3148(3) 0.0048(3) 0.91305(13) 0.0818(9) Uani 1 1 d D U . . .
D55A D 0.392293 0.025245 0.936387 0.098 Uiso 0.545(15) 1 calc R U P A 1
D55B D 0.286834 -0.078454 0.897969 0.098 Uiso 0.545(15) 1 calc R U P A 1
D55C D 0.393104 -0.005913 0.919585 0.098 Uiso 0.455(15) 1 calc R U P A 2
D55D D 0.252148 -0.072909 0.901860 0.098 Uiso 0.455(15) 1 calc R U P A 2
C59 C 0.4086(3) -0.0710(4) 0.68852(14) 0.0904(10) Uani 1 1 d D U . . .
D59A D 0.497352 -0.049230 0.694461 0.108 Uiso 0.437(18) 1 calc R U P C 1
D59B D 0.391169 -0.019127 0.660075 0.108 Uiso 0.437(18) 1 calc R U P C 1
D59C D 0.487632 -0.079514 0.696245 0.108 Uiso 0.563(18) 1 calc R U P C 2
D59D D 0.424576 0.005738 0.671219 0.108 Uiso 0.563(18) 1 calc R U P C 2
C56 C 0.2637(4) -0.1886(3) 0.74966(18) 0.1006(11) Uani 1 1 d D U . . .
D56A D 0.261171 -0.202507 0.793126 0.121 Uiso 0.437(18) 1 calc R U P C 1
D56B D 0.183103 -0.187865 0.737571 0.121 Uiso 0.437(18) 1 calc R U P C 1
D56C D 0.179127 -0.191180 0.746800 0.121 Uiso 0.563(18) 1 calc R U P C 2
D56D D 0.277156 -0.220589 0.787911 0.121 Uiso 0.563(18) 1 calc R U P C 2
C62 C 0.0026(11) 0.0230(18) 0.6891(6) 0.057(4) Uani 0.198(16) 1 d D U P B 1
D62A D -0.030547 0.076090 0.669245 0.068 Uiso 0.198(16) 1 calc R U P B 1
D62B D -0.020751 -0.051619 0.664095 0.068 Uiso 0.198(16) 1 calc R U P B 1
Li1 Li 0.3257(3) 0.0609(3) 0.78083(15) 0.0435(7) Uani 1 1 d . . . . .
C54 C 0.2131(11) 0.0334(6) 0.9518(4) 0.085(3) Uani 0.545(15) 1 d D U P A 1
D54A D 0.131091 -0.004114 0.932696 0.102 Uiso 0.545(15) 1 calc R U P A 1
D54B D 0.212424 0.009434 0.993616 0.102 Uiso 0.545(15) 1 calc R U P A 1
C54A C 0.2823(11) 0.0539(7) 0.9682(3) 0.072(2) Uani 0.455(15) 1 d D U P A 2
D54C D 0.349254 0.075553 0.998944 0.086 Uiso 0.455(15) 1 calc R U P A 2
D54D D 0.208535 -0.002872 0.984813 0.086 Uiso 0.455(15) 1 calc R U P A 2
C62A C 0.0159(4) 0.0838(8) 0.6980(2) 0.0753(17) Uani 0.802(16) 1 d D U P B 2
D62C D -0.028352 0.055570 0.658773 0.090 Uiso 0.802(16) 1 calc R U P B 2
D62D D 0.018581 0.164295 0.708514 0.090 Uiso 0.802(16) 1 calc R U P B 2
C58 C 0.3382(12) -0.2132(12) 0.6680(6) 0.085(4) Uani 0.437(18) 1 d D U P C 1
D58A D 0.276739 -0.220992 0.635736 0.102 Uiso 0.437(18) 1 calc R U P C 1
D58B D 0.398225 -0.244576 0.651065 0.102 Uiso 0.437(18) 1 calc R U P C 1
C57 C 0.2762(13) -0.2864(10) 0.7193(7) 0.098(4) Uani 0.437(18) 1 d D U P C 1
D57A D 0.197777 -0.348715 0.707037 0.117 Uiso 0.437(18) 1 calc R U P C 1
D57B D 0.329118 -0.318943 0.741240 0.117 Uiso 0.437(18) 1 calc R U P C 1
C58A C 0.3375(8) -0.1623(12) 0.6464(4) 0.087(3) Uani 0.563(18) 1 d D U P C 2
D58C D 0.386591 -0.182663 0.615076 0.105 Uiso 0.563(18) 1 calc R U P C 2
D58D D 0.269669 -0.145503 0.627560 0.105 Uiso 0.563(18) 1 calc R U P C 2
C57A C 0.2957(10) -0.2541(8) 0.6938(6) 0.093(3) Uani 0.563(18) 1 d D U P C 2
D57C D 0.361162 -0.282872 0.704446 0.111 Uiso 0.563(18) 1 calc R U P C 2
D57D D 0.223613 -0.321535 0.678550 0.111 Uiso 0.563(18) 1 calc R U P C 2
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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0954
0 0 -1 0.0604
-1 0 0 0.0639
-1 -1 -1 0.0502
1 1 1 0.0434
0 -1 -1 0.0418
1 -1 -1 0.0760
-1 1 1 0.0692
1 1 0 0.0327
-1 -1 0 0.0543
0 -1 0 0.0305
0 1 0 0.0010
1 -1 0 0.0665
-1 1 0 0.0502
0 -1 1 0.0556
-1 0 1 0.0896
1 0 -1 0.0752
1 -1 1 0.0715
-1 1 -1 0.0513
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
P3 Ni2 Ni1 116.057(13) . . ?
P3 Ni2 P2 106.458(16) . . ?
P2 Ni2 Ni1 56.041(12) . . ?
C2 Ni2 Ni1 49.12(5) . . ?
C2 Ni2 P3 103.51(5) . . ?
C2 Ni2 P2 105.15(5) . . ?
C3 Ni2 Ni1 129.44(6) . . ?
C3 Ni2 P3 112.67(6) . . ?
C3 Ni2 P2 120.48(6) . . ?
C3 Ni2 C2 107.04(8) . . ?
P2 Ni1 Ni2 56.084(12) . . ?
P1 Ni1 Ni2 122.154(14) . . ?
P1 Ni1 P2 110.049(17) . . ?
C2 Ni1 Ni2 49.23(5) . . ?
C2 Ni1 P2 105.30(5) . . ?
C2 Ni1 P1 108.90(5) . . ?
C1 Ni1 Ni2 130.16(5) . . ?
C1 Ni1 P2 119.10(6) . . ?
C1 Ni1 P1 106.33(5) . . ?
C1 Ni1 C2 106.84(8) . . ?
C40 P3 Ni2 117.91(5) . . ?
C46 P3 Ni2 116.64(5) . . ?
C46 P3 C40 101.18(7) . . ?
C46 P3 C34 104.56(8) . . ?
C34 P3 Ni2 114.95(5) . . ?
C34 P3 C40 99.10(7) . . ?
Ni1 P2 Ni2 67.875(13) . . ?
C22 P2 Ni2 122.00(6) . . ?
C22 P2 Ni1 121.64(5) . . ?
C28 P2 Ni2 121.55(5) . . ?
C28 P2 Ni1 121.70(6) . . ?
C28 P2 C22 101.34(8) . . ?
C16 P1 Ni1 121.46(5) . . ?
C16 P1 C4 102.72(7) . . ?
C16 P1 C10 101.22(7) . . ?
C4 P1 Ni1 113.90(5) . . ?
C4 P1 C10 101.25(8) . . ?
C10 P1 Ni1 113.65(6) . . ?
C2 O2 Li1 159.13(17) . . ?
C52 O4 Li1 118.32(17) . . ?
C55 O4 C52 107.63(18) . . ?
C55 O4 Li1 134.01(19) . . ?
C59 O5 C56 109.2(2) . . ?
C59 O5 Li1 122.8(2) . . ?
C56 O5 Li1 121.3(2) . . ?
C63 O6 C60 110.50(19) . . ?
C63 O6 Li1 123.31(18) . . ?
C60 O6 Li1 126.14(19) . . ?
C45 C40 P3 123.78(13) . . ?
C45 C40 C41 118.18(16) . . ?
C41 C40 P3 117.93(13) . . ?
C27 C22 P2 120.76(14) . . ?
C23 C22 P2 121.62(14) . . ?
C23 C22 C27 117.36(17) . . ?
C17 C16 P1 117.12(12) . . ?
C17 C16 C21 118.58(15) . . ?
C21 C16 P1 124.30(13) . . ?
C33 C28 P2 122.06(13) . . ?
C33 C28 C29 117.30(16) . . ?
C29 C28 P2 120.47(14) . . ?
Ni1 C2 Ni2 81.65(7) . . ?
O2 C2 Ni2 138.10(14) . . ?
O2 C2 Ni1 140.20(14) . . ?
C5 C4 P1 124.58(13) . . ?
C9 C4 P1 117.09(13) . . ?
C9 C4 C5 118.33(16) . . ?
C47 C46 P3 124.91(14) . . ?
C51 C46 P3 116.63(13) . . ?
C51 C46 C47 118.39(16) . . ?
C39 C34 P3 122.43(13) . . ?
C35 C34 P3 119.14(12) . . ?
C35 C34 C39 118.37(16) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.56(16) . . ?
C6 C5 H5 119.7 . . ?
O1 C1 Ni1 174.59(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.70(17) . . ?
C18 C17 H17 119.6 . . ?
C34 C39 H39 119.7 . . ?
C38 C39 C34 120.59(17) . . ?
C38 C39 H39 119.7 . . ?
C28 C33 H33 119.3 . . ?
C28 C33 C32 121.30(18) . . ?
C32 C33 H33 119.3 . . ?
O3 C3 Ni2 176.80(17) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.0(2) . . ?
C26 C27 H27 119.5 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.82(17) . . ?
C8 C9 H9 119.6 . . ?
C15 C10 P1 117.86(14) . . ?
C15 C10 C11 118.20(18) . . ?
C11 C10 P1 123.94(15) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.84(18) . . ?
C44 C45 H45 119.6 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H47 119.8 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.82(17) . . ?
C36 C35 H35 119.6 . . ?
C46 C51 H51 119.6 . . ?
C50 C51 C46 120.75(19) . . ?
C50 C51 H51 119.6 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.25(18) . . ?
C20 C21 H21 119.9 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.38(18) . . ?
C19 C18 H18 119.8 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.21(18) . . ?
C37 C38 H38 119.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.86(18) . . ?
C42 C41 H41 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.60(17) . . ?
C20 C19 H19 120.2 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.30(18) . . ?
C7 C8 H8 119.8 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.69(18) . . ?
C42 C43 H43 120.2 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.26(17) . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.71(18) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.80(18) . . ?
C36 C37 H37 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.14(18) . . ?
C37 C36 H36 119.9 . . ?
C32 C31 H31 120.3 . . ?
C32 C31 C30 119.35(19) . . ?
C30 C31 H31 120.3 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.22(18) . . ?
C43 C44 H44 119.9 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.47(19) . . ?
C19 C20 H20 119.8 . . ?
C47 C48 H48 119.8 . . ?
C49 C48 C47 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.11(18) . . ?
C50 C49 H49 119.9 . . ?
C10 C15 H15 119.4 . . ?
C10 C15 C14 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C51 C50 H50 120.0 . . ?
C49 C50 C51 120.0(2) . . ?
C49 C50 H50 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29 119.5 . . ?
C41 C42 C43 120.18(19) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C26 C25 H25 120.2 . . ?
C24 C25 C26 119.62(19) . . ?
C24 C25 H25 120.2 . . ?
O4 C52 D52A 110.7 . . ?
O4 C52 D52B 110.7 . . ?
O4 C52 C53 105.30(19) . . ?
D52A C52 D52B 108.8 . . ?
C53 C52 D52A 110.7 . . ?
C53 C52 D52B 110.7 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C52 C53 D53A 110.5 . . ?
C52 C53 D53B 110.5 . . ?
C52 C53 D53C 111.4 . . ?
C52 C53 D53D 111.4 . . ?
C52 C53 C54A 101.7(3) . . ?
D53A C53 D53B 108.7 . . ?
D53C C53 D53D 109.3 . . ?
C54 C53 C52 106.3(3) . . ?
C54 C53 D53A 110.5 . . ?
C54 C53 D53B 110.5 . . ?
C54A C53 D53C 111.4 . . ?
C54A C53 D53D 111.4 . . ?
O6 C63 D63A 110.8 . . ?
O6 C63 D63B 110.8 . . ?
O6 C63 D63C 110.5 . . ?
O6 C63 D63D 110.5 . . ?
O6 C63 C62 104.5(6) . . ?
O6 C63 C62A 106.1(2) . . ?
D63A C63 D63B 108.9 . . ?
D63C C63 D63D 108.7 . . ?
C62 C63 D63A 110.8 . . ?
C62 C63 D63B 110.8 . . ?
C62A C63 D63C 110.5 . . ?
C62A C63 D63D 110.5 . . ?
D61A C61 D61B 108.3 . . ?
D61C C61 D61D 109.0 . . ?
C60 C61 D61A 109.9 . . ?
C60 C61 D61B 109.9 . . ?
C60 C61 D61C 111.0 . . ?
C60 C61 D61D 111.0 . . ?
C60 C61 C62A 103.9(3) . . ?
C62 C61 D61A 109.9 . . ?
C62 C61 D61B 109.9 . . ?
C62 C61 C60 109.1(6) . . ?
C62A C61 D61C 111.0 . . ?
C62A C61 D61D 111.0 . . ?
O6 C60 C61 105.7(2) . . ?
O6 C60 D60A 110.6 . . ?
O6 C60 D60B 110.6 . . ?
C61 C60 D60A 110.6 . . ?
C61 C60 D60B 110.6 . . ?
D60A C60 D60B 108.7 . . ?
O4 C55 D55A 111.9 . . ?
O4 C55 D55B 111.9 . . ?
O4 C55 D55C 109.6 . . ?
O4 C55 D55D 109.6 . . ?
O4 C55 C54 99.5(4) . . ?
O4 C55 C54A 110.2(4) . . ?
D55A C55 D55B 109.6 . . ?
D55C C55 D55D 108.1 . . ?
C54 C55 D55A 111.9 . . ?
C54 C55 D55B 111.9 . . ?
C54A C55 D55C 109.6 . . ?
C54A C55 D55D 109.6 . . ?
O5 C59 D59A 112.6 . . ?
O5 C59 D59B 112.6 . . ?
O5 C59 D59C 109.4 . . ?
O5 C59 D59D 109.4 . . ?
O5 C59 C58 95.9(4) . . ?
O5 C59 C58A 111.3(5) . . ?
D59A C59 D59B 110.1 . . ?
D59C C59 D59D 108.0 . . ?
C58 C59 D59A 112.6 . . ?
C58 C59 D59B 112.6 . . ?
C58A C59 D59C 109.4 . . ?
C58A C59 D59D 109.4 . . ?
O5 C56 D56A 107.0 . . ?
O5 C56 D56B 107.0 . . ?
O5 C56 D56C 111.8 . . ?
O5 C56 D56D 111.8 . . ?
O5 C56 C57A 99.8(5) . . ?
D56A C56 D56B 106.7 . . ?
D56C C56 D56D 109.5 . . ?
C57 C56 O5 121.4(7) . . ?
C57 C56 D56A 107.0 . . ?
C57 C56 D56B 107.0 . . ?
C57A C56 D56C 111.8 . . ?
C57A C56 D56D 111.8 . . ?
C63 C62 D62A 110.3 . . ?
C63 C62 D62B 110.3 . . ?
C61 C62 C63 107.0(8) . . ?
C61 C62 D62A 110.3 . . ?
C61 C62 D62B 110.3 . . ?
D62A C62 D62B 108.6 . . ?
O2 Li1 O4 105.30(17) . . ?
O2 Li1 O5 108.94(17) . . ?
O2 Li1 O6 111.91(19) . . ?
O4 Li1 O5 120.0(2) . . ?
O4 Li1 O6 103.96(17) . . ?
O6 Li1 O5 106.71(18) . . ?
C53 C54 C55 99.6(5) . . ?
C53 C54 D54A 111.9 . . ?
C53 C54 D54B 111.9 . . ?
C55 C54 D54A 111.9 . . ?
C55 C54 D54B 111.9 . . ?
D54A C54 D54B 109.6 . . ?
C53 C54A D54C 110.8 . . ?
C53 C54A D54D 110.8 . . ?
C55 C54A C53 104.7(4) . . ?
C55 C54A D54C 110.8 . . ?
C55 C54A D54D 110.8 . . ?
D54C C54A D54D 108.9 . . ?
C63 C62A C61 102.9(3) . . ?
C63 C62A D62C 111.2 . . ?
C63 C62A D62D 111.2 . . ?
C61 C62A D62C 111.2 . . ?
C61 C62A D62D 111.2 . . ?
D62C C62A D62D 109.1 . . ?
C59 C58 D58A 108.8 . . ?
C59 C58 D58B 108.8 . . ?
D58A C58 D58B 107.7 . . ?
C57 C58 C59 113.6(7) . . ?
C57 C58 D58A 108.8 . . ?
C57 C58 D58B 108.8 . . ?
C56 C57 C58 91.1(7) . . ?
C56 C57 D57A 113.4 . . ?
C56 C57 D57B 113.4 . . ?
C58 C57 D57A 113.4 . . ?
C58 C57 D57B 113.4 . . ?
D57A C57 D57B 110.7 . . ?
C59 C58A D58C 112.9 . . ?
C59 C58A D58D 112.9 . . ?
C59 C58A C57A 94.2(6) . . ?
D58C C58A D58D 110.3 . . ?
C57A C58A D58C 112.9 . . ?
C57A C58A D58D 112.9 . . ?
C56 C57A D57C 110.7 . . ?
C56 C57A D57D 110.7 . . ?
C58A C57A C56 105.1(5) . . ?
C58A C57A D57C 110.7 . . ?
C58A C57A D57D 110.7 . . ?
D57C C57A D57D 108.8 . . ?
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 Ni1 2.4845(3) . ?
Ni2 P3 2.1966(4) . ?
Ni2 P2 2.2257(4) . ?
Ni2 C2 1.9017(17) . ?
Ni2 C3 1.7462(17) . ?
Ni1 P2 2.2245(4) . ?
Ni1 P1 2.1928(4) . ?
Ni1 C2 1.8986(16) . ?
Ni1 C1 1.7571(17) . ?
P3 C40 1.8454(16) . ?
P3 C46 1.8314(16) . ?
P3 C34 1.8387(17) . ?
P2 C22 1.8303(17) . ?
P2 C28 1.8305(16) . ?
P1 C16 1.8362(16) . ?
P1 C4 1.8364(17) . ?
P1 C10 1.8384(17) . ?
O2 C2 1.187(2) . ?
O2 Li1 1.894(3) . ?
O4 C52 1.434(3) . ?
O4 C55 1.409(3) . ?
O4 Li1 1.899(4) . ?
O1 C1 1.150(2) . ?
O5 C59 1.418(3) . ?
O5 C56 1.420(3) . ?
O5 Li1 1.915(4) . ?
O6 C63 1.414(3) . ?
O6 C60 1.447(3) . ?
O6 Li1 1.910(4) . ?
O3 C3 1.154(2) . ?
C40 C45 1.392(2) . ?
C40 C41 1.395(2) . ?
C22 C27 1.398(3) . ?
C22 C23 1.394(3) . ?
C16 C17 1.391(2) . ?
C16 C21 1.396(2) . ?
C28 C33 1.387(2) . ?
C28 C29 1.394(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.395(2) . ?
C46 C47 1.395(3) . ?
C46 C51 1.393(3) . ?
C34 C39 1.399(2) . ?
C34 C35 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C39 H39 0.9500 . ?
C39 C38 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(3) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.385(3) . ?
C10 C15 1.387(3) . ?
C10 C11 1.393(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.394(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.391(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.368(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(3) . ?
C43 C42 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.380(3) . ?
C36 H36 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.375(3) . ?
C44 H44 0.9500 . ?
C20 H20 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.372(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(3) . ?
C50 H50 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C42 H42 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.374(4) . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C52 D52A 0.9900 . ?
C52 D52B 0.9900 . ?
C52 C53 1.512(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(4) . ?
C13 C12 1.374(4) . ?
C14 H14 0.9500 . ?
C12 H12 0.9500 . ?
C53 D53A 0.9900 . ?
C53 D53B 0.9900 . ?
C53 D53C 0.9900 . ?
C53 D53D 0.9900 . ?
C53 C54 1.495(7) . ?
C53 C54A 1.546(8) . ?
C63 D63A 0.9900 . ?
C63 D63B 0.9900 . ?
C63 D63C 0.9900 . ?
C63 D63D 0.9900 . ?
C63 C62 1.538(12) . ?
C63 C62A 1.505(4) . ?
C61 D61A 0.9900 . ?
C61 D61B 0.9900 . ?
C61 D61C 0.9900 . ?
C61 D61D 0.9900 . ?
C61 C60 1.488(4) . ?
C61 C62 1.391(13) . ?
C61 C62A 1.507(6) . ?
C60 D60A 0.9900 . ?
C60 D60B 0.9900 . ?
C55 D55A 0.9900 . ?
C55 D55B 0.9900 . ?
C55 D55C 0.9900 . ?
C55 D55D 0.9900 . ?
C55 C54 1.614(8) . ?
C55 C54A 1.455(7) . ?
C59 D59A 0.9900 . ?
C59 D59B 0.9900 . ?
C59 D59C 0.9900 . ?
C59 D59D 0.9900 . ?
C59 C58 1.673(12) . ?
C59 C58A 1.424(8) . ?
C56 D56A 0.9900 . ?
C56 D56B 0.9900 . ?
C56 D56C 0.9900 . ?
C56 D56D 0.9900 . ?
C56 C57 1.399(10) . ?
C56 C57A 1.566(10) . ?
C62 D62A 0.9900 . ?
C62 D62B 0.9900 . ?
C54 D54A 0.9900 . ?
C54 D54B 0.9900 . ?
C54A D54C 0.9900 . ?
C54A D54D 0.9900 . ?
C62A D62C 0.9900 . ?
C62A D62D 0.9900 . ?
C58 D58A 0.9900 . ?
C58 D58B 0.9900 . ?
C58 C57 1.518(12) . ?
C57 D57A 0.9900 . ?
C57 D57B 0.9900 . ?
C58A D58C 0.9900 . ?
C58A D58D 0.9900 . ?
C58A C57A 1.537(11) . ?
C57A D57C 0.9900 . ?
C57A D57D 0.9900 . ?
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 Ni1 C2 O2 177.7(2) . . . . ?
Ni2 P3 C40 C45 -141.15(14) . . . . ?
Ni2 P3 C40 C41 42.85(16) . . . . ?
Ni2 P3 C46 C47 -120.50(14) . . . . ?
Ni2 P3 C46 C51 56.35(15) . . . . ?
Ni2 P3 C34 C39 -176.11(12) . . . . ?
Ni2 P3 C34 C35 0.96(15) . . . . ?
Ni2 P2 C22 C27 167.05(12) . . . . ?
Ni2 P2 C22 C23 -6.91(17) . . . . ?
Ni2 P2 C28 C33 -89.47(14) . . . . ?
Ni2 P2 C28 C29 85.65(16) . . . . ?
Ni1 P2 C22 C27 84.90(15) . . . . ?
Ni1 P2 C22 C23 -89.06(15) . . . . ?
Ni1 P2 C28 C33 -7.53(16) . . . . ?
Ni1 P2 C28 C29 167.59(13) . . . . ?
Ni1 P1 C16 C17 -36.08(16) . . . . ?
Ni1 P1 C16 C21 143.23(14) . . . . ?
Ni1 P1 C4 C5 137.92(14) . . . . ?
Ni1 P1 C4 C9 -42.06(15) . . . . ?
Ni1 P1 C10 C15 -44.00(16) . . . . ?
Ni1 P1 C10 C11 135.50(14) . . . . ?
P3 C40 C45 C44 -176.79(15) . . . . ?
P3 C40 C41 C42 175.91(17) . . . . ?
P3 C46 C47 C48 177.72(15) . . . . ?
P3 C46 C51 C50 -177.13(15) . . . . ?
P3 C34 C39 C38 179.51(14) . . . . ?
P3 C34 C35 C36 -178.01(15) . . . . ?
P2 Ni1 C2 Ni2 -1.40(6) . . . . ?
P2 Ni1 C2 O2 176.3(2) . . . . ?
P2 C22 C27 C26 -172.78(16) . . . . ?
P2 C22 C23 C24 172.33(15) . . . . ?
P2 C28 C33 C32 174.83(15) . . . . ?
P2 C28 C29 C30 -174.25(18) . . . . ?
P1 Ni1 C2 Ni2 116.59(4) . . . . ?
P1 Ni1 C2 O2 -65.7(2) . . . . ?
P1 C16 C17 C18 -179.26(14) . . . . ?
P1 C16 C21 C20 -179.72(16) . . . . ?
P1 C4 C5 C6 179.65(14) . . . . ?
P1 C4 C9 C8 -178.51(16) . . . . ?
P1 C10 C15 C14 -179.33(19) . . . . ?
P1 C10 C11 C12 -179.12(17) . . . . ?
O4 C52 C53 C54 -0.5(6) . . . . ?
O4 C52 C53 C54A 32.1(5) . . . . ?
O4 C55 C54 C53 -42.7(7) . . . . ?
O4 C55 C54A C53 5.9(8) . . . . ?
O5 C59 C58 C57 -16.5(13) . . . . ?
O5 C59 C58A C57A -40.5(7) . . . . ?
O5 C56 C57 C58 -30.3(11) . . . . ?
O5 C56 C57A C58A -31.8(6) . . . . ?
O6 C63 C62 C61 18.0(14) . . . . ?
O6 C63 C62A C61 -27.7(6) . . . . ?
C40 P3 C46 C47 110.24(16) . . . . ?
C40 P3 C46 C51 -72.91(14) . . . . ?
C40 P3 C34 C39 -49.43(15) . . . . ?
C40 P3 C34 C35 127.64(14) . . . . ?
C40 C45 C44 C43 0.8(3) . . . . ?
C40 C41 C42 C43 1.5(3) . . . . ?
C22 P2 C28 C33 131.29(14) . . . . ?
C22 P2 C28 C29 -53.58(16) . . . . ?
C22 C27 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 1.2(3) . . . . ?
C16 P1 C4 C5 4.67(17) . . . . ?
C16 P1 C4 C9 -175.30(14) . . . . ?
C16 P1 C10 C15 87.89(16) . . . . ?
C16 P1 C10 C11 -92.61(16) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C16 C21 C20 C19 -0.4(3) . . . . ?
C28 P2 C22 C27 -53.95(16) . . . . ?
C28 P2 C22 C23 132.09(15) . . . . ?
C28 C33 C32 C31 -0.4(3) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C2 O2 Li1 O4 40.1(6) . . . . ?
C2 O2 Li1 O5 -89.9(5) . . . . ?
C2 O2 Li1 O6 152.4(4) . . . . ?
C4 P1 C16 C17 92.60(14) . . . . ?
C4 P1 C16 C21 -88.09(17) . . . . ?
C4 P1 C10 C15 -166.55(15) . . . . ?
C4 P1 C10 C11 12.95(17) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4 C9 C8 C7 -1.6(3) . . . . ?
C46 P3 C40 C45 -12.70(17) . . . . ?
C46 P3 C40 C41 171.30(15) . . . . ?
C46 P3 C34 C39 54.72(15) . . . . ?
C46 P3 C34 C35 -128.21(14) . . . . ?
C46 C47 C48 C49 -1.1(3) . . . . ?
C46 C51 C50 C49 -0.6(3) . . . . ?
C34 P3 C40 C45 94.23(16) . . . . ?
C34 P3 C40 C41 -81.77(15) . . . . ?
C34 P3 C46 C47 7.66(17) . . . . ?
C34 P3 C46 C51 -175.49(13) . . . . ?
C34 C39 C38 C37 -1.7(3) . . . . ?
C34 C35 C36 C37 -1.5(3) . . . . ?
C5 C4 C9 C8 1.5(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C1 Ni1 C2 Ni2 -128.95(7) . . . . ?
C1 Ni1 C2 O2 48.8(2) . . . . ?
C17 C16 C21 C20 -0.4(3) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C39 C34 C35 C36 -0.8(3) . . . . ?
C39 C38 C37 C36 -0.6(3) . . . . ?
C33 C28 C29 C30 1.1(3) . . . . ?
C33 C32 C31 C30 0.6(3) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
C27 C26 C25 C24 -0.3(3) . . . . ?
C9 C4 C5 C6 -0.4(3) . . . . ?
C9 C8 C7 C6 0.5(3) . . . . ?
C10 P1 C16 C17 -163.01(14) . . . . ?
C10 P1 C16 C21 16.30(18) . . . . ?
C10 P1 C4 C5 -99.71(16) . . . . ?
C10 P1 C4 C9 80.32(15) . . . . ?
C10 C15 C14 C13 -1.9(4) . . . . ?
C10 C11 C12 C13 -1.2(4) . . . . ?
C23 C22 C27 C26 1.4(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C45 C40 C41 C42 -0.3(3) . . . . ?
C47 C46 C51 C50 -0.1(3) . . . . ?
C47 C48 C49 C50 0.4(3) . . . . ?
C35 C34 C39 C38 2.4(3) . . . . ?
C51 C46 C47 C48 0.9(3) . . . . ?
C21 C16 C17 C18 1.4(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C38 C37 C36 C35 2.2(3) . . . . ?
C41 C40 C45 C44 -0.8(3) . . . . ?
C32 C31 C30 C29 0.1(4) . . . . ?
C44 C43 C42 C41 -1.5(4) . . . . ?
C48 C49 C50 C51 0.5(3) . . . . ?
C15 C10 C11 C12 0.4(3) . . . . ?
C11 C10 C15 C14 1.1(3) . . . . ?
C29 C28 C33 C32 -0.4(3) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C52 O4 C55 C54 45.3(5) . . . . ?
C52 O4 C55 C54A 15.0(6) . . . . ?
C52 O4 Li1 O2 45.0(2) . . . . ?
C52 O4 Li1 O5 168.14(19) . . . . ?
C52 O4 Li1 O6 -72.8(2) . . . . ?
C52 C53 C54 C55 25.6(7) . . . . ?
C52 C53 C54A C55 -22.9(7) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
C63 O6 C60 C61 9.3(4) . . . . ?
C60 O6 C63 C62 -16.5(9) . . . . ?
C60 O6 C63 C62A 11.9(5) . . . . ?
C60 C61 C62 C63 -12.7(14) . . . . ?
C60 C61 C62A C63 32.8(6) . . . . ?
C55 O4 C52 C53 -30.0(3) . . . . ?
C55 O4 Li1 O2 -137.6(3) . . . . ?
C55 O4 Li1 O5 -14.4(4) . . . . ?
C55 O4 Li1 O6 104.6(3) . . . . ?
C59 O5 C56 C57 23.5(9) . . . . ?
C59 O5 C56 C57A 6.8(5) . . . . ?
C59 C58 C57 C56 26.1(13) . . . . ?
C59 C58A C57A C56 42.9(6) . . . . ?
C56 O5 C59 C58 -1.9(8) . . . . ?
C56 O5 C59 C58A 23.3(6) . . . . ?
C62 C61 C60 O6 2.8(10) . . . . ?
Li1 O2 C2 Ni2 -130.7(4) . . . . ?
Li1 O2 C2 Ni1 52.7(6) . . . . ?
Li1 O4 C52 C53 148.1(2) . . . . ?
Li1 O4 C55 C54 -132.4(5) . . . . ?
Li1 O4 C55 C54A -162.7(6) . . . . ?
Li1 O5 C59 C58 -153.6(7) . . . . ?
Li1 O5 C59 C58A -128.4(6) . . . . ?
Li1 O5 C56 C57 175.7(9) . . . . ?
Li1 O5 C56 C57A 159.0(4) . . . . ?
Li1 O6 C63 C62 161.2(8) . . . . ?
Li1 O6 C63 C62A -170.5(4) . . . . ?
Li1 O6 C60 C61 -168.3(2) . . . . ?
C62A C61 C60 O6 -26.4(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.0003 0.9998 -0.0310 0.0038 0.0065
0.0002 -0.0003 -0.9998 0.0310 -0.0038 -0.0065
-0.9990 -0.0011 0.0006 0.0168 0.0173 0.0596
-0.9980 -1.0018 -0.9987 0.0600 0.0743 0.0562
0.9980 1.0018 0.9987 -0.0600 -0.0743 -0.0562
0.0010 -1.0007 -0.9993 0.0432 0.0570 -0.0034
1.0001 -0.9996 -0.9999 0.0264 0.0398 -0.0630
-1.0001 0.9996 0.9999 -0.0264 -0.0398 0.0630
0.9982 1.0015 -0.0011 -0.0290 -0.0782 -0.0627
-0.9982 -1.0015 0.0011 0.0290 0.0782 0.0627
0.0009 -1.0004 0.0005 0.0122 0.0609 0.0031
-0.0009 1.0004 -0.0005 -0.0122 -0.0609 -0.0031
0.9999 -0.9994 -0.0001 -0.0046 0.0436 -0.0566
-0.9999 0.9994 0.0001 0.0046 -0.0436 0.0566
0.0007 -1.0002 1.0002 -0.0188 0.0647 0.0095
-0.9992 -0.0008 1.0004 -0.0142 0.0211 0.0661
0.9992 0.0008 -1.0004 0.0142 -0.0211 -0.0661
0.9997 -0.9991 0.9996 -0.0356 0.0475 -0.0501
-0.9997 0.9991 -0.9996 0.0356 -0.0475 0.0501
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 39.3 0.0 ?
2 -0.523 0.000 0.500 257.8 22.9 ?
3 0.336 0.675 0.841 13.1 0.0 ?
4 0.333 0.333 0.055 7.2 0.0 ?
5 0.664 0.325 0.159 13.1 0.0 ?
6 0.667 0.667 0.945 7.2 0.0 ?
