#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:46:27 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709236.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_7709236
loop_
_publ_author_name
'Dais, Tyson N.'
'Takano, Rina'
'Ishida, Takayuki'
'Plieger, Paul G.'
_publ_section_title
;
 Self-assembly of non-macrocyclic triangular Ni₃Ln clusters.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1446
_journal_page_last               1453
_journal_paper_doi               10.1039/d1dt03742k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C38.5 H37.5 Ba N2 Ni3 O25, C H4 O, 2[CH4O]'
_chemical_formula_sum            'C41.5 H49.5 Ba N2 Ni3 O28'
_chemical_formula_weight         1337.80
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                115.311(4)
_cell_angle_beta                 101.491(4)
_cell_angle_gamma                97.235(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0862(6)
_cell_length_b                   15.5290(9)
_cell_length_c                   16.8872(9)
_cell_measurement_reflns_used    9826
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.91
_cell_measurement_theta_min      3.24
_cell_volume                     2501.3(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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_temperature      100.00
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Venture
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            68110
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        65.082
_diffrn_reflns_theta_max         65.082
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    8.148
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1519 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7376.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             1353
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8413
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+37.2835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6808
_reflns_number_total             8413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03742k2.cif
_cod_data_source_block           tnd525h1
_cod_depositor_comments
'Adding full bibliography for 7709235--7709238.cif.'
_cod_original_formula_sum        'C41.50 H49.50 Ba N2 Ni3 O28'
_cod_database_code               7709236
_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   0.356
_shelx_estimated_absorpt_t_min   0.279
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O16-H16
 0.87 with sigma of 0.01
 O1A-H1AA = O1A-H1AB
 0.84 with sigma of 0.01
 O1B-H1BA = O1B-H1BB
 0.84 with sigma of 0.01
 C62-H16
 1.878469 with sigma of 0.02
 Ni3-H16
 2.612313 with sigma of 0.02
 H1BA-H1BB
 1.33 with sigma of 0.02
 H1AA-H1AB
 1.33 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C62) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H15A(0.5) H15B(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
 C61(0.5) H61A(0.5) H61B(0.5) H61C(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
5.a Free rotating group:
 O1A(H1AA,H1AB), O1B(H1BA,H1BB)
5.b Rotating group:
 O14(H14A,H14B), O17(H17A,H17B), O18(H18A,H18B), O15(H15A,H15B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C26(H26), C27(H27), C29(H29), C12(H12), C9(H9), C52(H52), C32(H32),
 C7(H7), C8(H8), C46(H46), C28(H28), C6(H6), C51(H51), C31(H31), C47(H47),
 C48(H48), C49(H49)
5.d Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C)
5.e Idealised tetrahedral OH refined as rotating group:
 O26(H26A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
Ba1 Ba 0.72836(5) 0.75918(4) 0.77541(4) 0.02873(17) Uani 1 1 d . . . . .
Ni4 Ni 0.90592(13) 0.69792(10) 0.60168(9) 0.0264(3) Uani 1 1 d . . . . .
Ni3 Ni 0.74084(13) 0.61253(11) 0.90695(9) 0.0278(3) Uani 1 1 d D . . . .
Ni2 Ni 0.42294(13) 0.83227(10) 0.71991(10) 0.0280(3) Uani 1 1 d . . . . .
O6 O 0.8539(5) 0.6518(4) 0.8425(4) 0.0256(13) Uani 1 1 d . . . . .
O11 O 0.5776(5) 0.8271(4) 0.6763(4) 0.0286(13) Uani 1 1 d . . . . .
O1 O 0.2670(5) 0.8315(4) 0.7638(4) 0.0300(14) Uani 1 1 d . . . . .
O5 O 0.8724(5) 0.5501(4) 0.9452(4) 0.0301(14) Uani 1 1 d . . . . .
O10 O 0.7658(5) 0.7656(4) 0.6231(4) 0.0276(13) Uani 1 1 d . . . . .
O8 O 1.0394(5) 0.6234(4) 0.5774(4) 0.0284(13) Uani 1 1 d . . . . .
O7 O 0.9148(5) 0.6811(4) 0.7145(4) 0.0275(13) Uani 1 1 d . . . . .
O9 O 0.8965(6) 0.7161(5) 0.4904(4) 0.0324(14) Uani 1 1 d . . . . .
O4 O 0.6186(6) 0.5709(5) 0.9644(4) 0.0341(15) Uani 1 1 d . . . . .
O2 O 0.4871(5) 0.7640(4) 0.7901(4) 0.0303(14) Uani 1 1 d . . . . .
O14 O 0.3259(6) 0.6988(5) 0.6092(4) 0.0385(15) Uani 1 1 d . . . . .
H14A H 0.293642 0.707582 0.562007 0.058 Uiso 1 1 d R U . . .
H14B H 0.379249 0.662236 0.591302 0.058 Uiso 1 1 d R U . . .
O17 O 1.0344(5) 0.8342(4) 0.6759(4) 0.0336(14) Uani 1 1 d . . . . .
H17A H 1.107283 0.826764 0.699455 0.050 Uiso 1 1 d R U . . .
H17B H 1.010355 0.870407 0.722910 0.050 Uiso 1 1 d R U . . .
O18 O 0.7703(6) 0.5624(4) 0.5281(4) 0.0309(14) Uani 1 1 d . . . . .
H18A H 0.709747 0.566499 0.489250 0.046 Uiso 1 1 d R U . . .
H18B H 0.733296 0.551644 0.565055 0.046 Uiso 1 1 d R U . . .
O3 O 0.6154(6) 0.6774(5) 0.8653(4) 0.0334(15) Uani 1 1 d . . . . .
O25 O 0.4535(6) 0.4520(5) 0.5960(4) 0.0377(15) Uani 1 1 d . . . . .
O16 O 0.6591(7) 0.4851(5) 0.7857(4) 0.0446(17) Uani 1 1 d D . . . .
H16 H 0.650(10) 0.4886(18) 0.7346(10) 0.067 Uiso 1 1 d D U . . .
O12 O 0.3684(6) 0.9036(5) 0.6492(4) 0.0356(15) Uani 1 1 d . . . . .
O23 O 0.5070(6) 0.5896(5) 0.5918(5) 0.0442(17) Uani 1 1 d . . . . .
O24 O 0.6483(6) 0.5376(5) 0.6539(4) 0.0457(18) Uani 1 1 d . . . . .
N2 N 0.5330(7) 0.5257(6) 0.6138(5) 0.0334(18) Uani 1 1 d . . . . .
C22 C 0.9387(8) 0.6090(6) 0.8117(5) 0.0236(18) Uani 1 1 d . . . . .
C11 C 0.2483(8) 0.8038(6) 0.8216(6) 0.0274(19) Uani 1 1 d . . . . .
H11 H 0.168084 0.806052 0.833245 0.033 Uiso 1 1 calc R U . . .
O20 O 0.8892(8) 0.8872(6) 0.9743(6) 0.065(2) Uani 1 1 d . . . . .
C3 C 0.5143(8) 0.6954(6) 0.8910(6) 0.029(2) Uani 1 1 d . . . . .
C43 C 0.5865(8) 0.8258(6) 0.6000(6) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.4425(8) 0.7471(6) 0.8479(6) 0.0279(19) Uani 1 1 d . . . . .
C1 C 0.3310(8) 0.7698(6) 0.8717(6) 0.0265(19) Uani 1 1 d . . . . .
C26 C 1.2428(7) 0.4978(6) 0.7134(5) 0.0235(18) Uani 1 1 d . . . . .
H26 H 1.270227 0.513870 0.670470 0.028 Uiso 1 1 calc R U . . .
C27 C 1.3085(8) 0.4463(7) 0.7475(6) 0.033(2) Uani 1 1 d . . . . .
H27 H 1.379221 0.426049 0.727740 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6942(8) 0.7899(6) 0.5698(6) 0.028(2) Uani 1 1 d . . . . .
C23 C 0.9756(8) 0.6262(6) 0.7394(5) 0.0272(19) Uani 1 1 d . . . . .
C10 C 0.2910(8) 0.7495(6) 0.9404(5) 0.0264(19) Uani 1 1 d . . . . .
C4 C 0.4666(8) 0.6653(6) 0.9483(6) 0.0272(19) Uani 1 1 d . . . . .
O21 O 0.8420(9) 1.0168(7) 1.0672(6) 0.080(3) Uani 1 1 d . . . . .
C21 C 0.9958(8) 0.5476(6) 0.8414(5) 0.0253(19) Uani 1 1 d . . . . .
C30 C 1.1006(8) 0.5094(6) 0.8081(5) 0.0257(19) Uani 1 1 d . . . . .
C45 C 0.5211(8) 0.8497(6) 0.4633(6) 0.030(2) Uani 1 1 d . . . . .
C44 C 0.5027(8) 0.8561(6) 0.5485(6) 0.0265(19) Uani 1 1 d . . . . .
C29 C 1.1683(8) 0.4554(6) 0.8419(6) 0.030(2) Uani 1 1 d . . . . .
H29 H 1.143674 0.440271 0.886160 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5185(8) 0.5978(7) 0.9744(6) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.471067 0.570362 1.002651 0.037 Uiso 1 1 calc R U . . .
C24 C 1.0661(7) 0.5813(6) 0.7008(5) 0.0240(18) Uani 1 1 d . . . . .
C5 C 0.3547(8) 0.6960(6) 0.9765(6) 0.0270(19) Uani 1 1 d . . . . .
C9 C 0.1894(8) 0.7840(7) 0.9738(6) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.147908 0.823124 0.952405 0.041 Uiso 1 1 calc R U . . .
C52 C 0.4057(9) 0.9010(6) 0.5844(7) 0.034(2) Uani 1 1 d . . . . .
H52 H 0.365133 0.932957 0.553657 0.041 Uiso 1 1 calc R U . . .
C32 C 1.0864(8) 0.5816(6) 0.6194(6) 0.0266(19) Uani 1 1 d . . . . .
H32 H 1.143814 0.544719 0.594493 0.032 Uiso 1 1 calc R U . . .
C41 C 0.7135(9) 0.7866(6) 0.4883(6) 0.030(2) Uani 1 1 d . . . . .
C25 C 1.1367(8) 0.5276(6) 0.7395(5) 0.0240(18) Uani 1 1 d . . . . .
C50 C 0.6261(8) 0.8183(7) 0.4342(6) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.2137(9) 0.7074(8) 1.0697(6) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.187409 0.692503 1.113591 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1504(9) 0.7621(7) 1.0361(6) 0.040(2) Uani 1 1 d . . . . .
H8 H 0.080714 0.783970 1.056431 0.048 Uiso 1 1 calc R U . . .
C46 C 0.4329(10) 0.8733(7) 0.4056(6) 0.039(2) Uani 1 1 d . . . . .
H46 H 0.361545 0.894238 0.423778 0.047 Uiso 1 1 calc R U . . .
C28 C 1.2698(8) 0.4240(7) 0.8122(6) 0.034(2) Uani 1 1 d . . . . .
H28 H 1.313522 0.387221 0.835502 0.040 Uiso 1 1 calc R U . . .
O19 O 0.7163(8) 0.9247(8) 0.9309(6) 0.090(3) Uani 1 1 d . . . . .
N1 N 0.8126(10) 0.9425(8) 0.9897(7) 0.064(3) Uani 1 1 d . . . . .
C6 C 0.3127(9) 0.6753(7) 1.0402(6) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.354345 0.637781 1.063666 0.045 Uiso 1 1 calc R U . . .
O26 O 0.8387(9) 0.2806(8) 0.5234(6) 0.082(3) Uani 1 1 d . . . . .
H26A H 0.914566 0.286463 0.522036 0.123 Uiso 1 1 calc R U . . .
C51 C 0.8182(9) 0.7513(7) 0.4572(6) 0.038(2) Uani 1 1 d . . . . .
H51 H 0.828832 0.755309 0.404365 0.045 Uiso 1 1 calc R U . . .
C31 C 0.9613(8) 0.5282(7) 0.9093(6) 0.032(2) Uani 1 1 d . . . . .
H31 H 1.012121 0.493754 0.931178 0.038 Uiso 1 1 calc R U . . .
C47 C 0.4489(10) 0.8666(7) 0.3253(7) 0.043(2) Uani 1 1 d . . . . .
H47 H 0.388540 0.882532 0.288420 0.051 Uiso 1 1 calc R U . . .
C48 C 0.5526(10) 0.8367(8) 0.2969(7) 0.045(3) Uani 1 1 d . . . . .
H48 H 0.563773 0.832193 0.241029 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6389(10) 0.8138(7) 0.3512(6) 0.040(2) Uani 1 1 d . . . . .
H49 H 0.710141 0.794168 0.331826 0.048 Uiso 1 1 calc R U . . .
C62 C 0.6323(12) 0.3871(7) 0.7661(8) 0.057(3) Uani 1 1 d D U . . .
H62A H 0.594444 0.345931 0.700266 0.085 Uiso 1 1 calc R U . . .
H62B H 0.572734 0.376652 0.798742 0.085 Uiso 1 1 calc R U . . .
H62C H 0.710807 0.369671 0.785574 0.085 Uiso 1 1 calc R U . . .
C64 C 0.8338(15) 0.3415(12) 0.6082(10) 0.093(5) Uani 1 1 d . U . . .
H64A H 0.745460 0.333982 0.610083 0.140 Uiso 1 1 calc R U . . .
H64B H 0.869427 0.409496 0.623337 0.140 Uiso 1 1 calc R U . . .
H64C H 0.882960 0.325075 0.652651 0.140 Uiso 1 1 calc R U . . .
O15 O 0.8286(7) 0.7445(5) 1.0267(4) 0.0425(16) Uani 1 1 d . . . . .
H15A H 0.853979 0.791749 1.014569 0.064 Uiso 0.5 1 d R U P A 2
H15B H 0.898261 0.735694 1.053116 0.064 Uiso 0.5 1 d R U P A 2
C60 C 0.4547(18) 1.0459(13) 0.8757(13) 0.035(4) Uani 0.5 1 d . U P B 1
H60A H 0.374138 1.036090 0.832746 0.052 Uiso 0.5 1 calc R U P B 1
H60B H 0.510762 1.108412 0.891672 0.052 Uiso 0.5 1 calc R U P B 1
H60C H 0.438830 1.046731 0.931098 0.052 Uiso 0.5 1 calc R U P B 1
C61 C 0.7916(19) 0.7861(14) 1.1065(13) 0.043(5) Uani 0.5 1 d . U P C 1
H61A H 0.700266 0.781888 1.090790 0.064 Uiso 0.5 1 calc R U P C 1
H61B H 0.837615 0.855115 1.143126 0.064 Uiso 0.5 1 calc R U P C 1
H61C H 0.810794 0.750676 1.141678 0.064 Uiso 0.5 1 calc R U P C 1
C63 C 0.8679(19) 1.0048(15) 0.7978(14) 0.044(5) Uani 0.5 1 d . U P D 1
H63A H 0.842956 0.983833 0.732041 0.066 Uiso 0.5 1 calc R U P D 1
H63B H 0.933037 1.066614 0.829163 0.066 Uiso 0.5 1 calc R U P D 1
H63C H 0.793868 1.014463 0.821040 0.066 Uiso 0.5 1 calc R U P D 1
O1A O 0.9206(9) 0.9267(6) 0.8149(6) 0.068(2) Uani 1 1 d DG . . . .
H1AA H 0.970506 0.968984 0.866266 0.01(2) Uiso 1 1 d DG . . D 2
H1AB H 0.850091 0.943343 0.809089 0.10(6) Uiso 1 1 d DG . . D 2
O1B O 0.5138(7) 0.9671(5) 0.8341(5) 0.0461(18) Uani 1 1 d DG . . . .
H1BA H 0.553482 1.016878 0.833220 0.02(2) Uiso 1 1 d DG . . B 2
H1BB H 0.479389 0.987289 0.877715 0.22(12) Uiso 1 1 d DG . . B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
Ni2 Ba1 H1AB 86.3 . . ?
O6 Ba1 Ni2 147.62(12) . . ?
O6 Ba1 O23 103.43(17) . . ?
O6 Ba1 O24 64.83(17) . . ?
O6 Ba1 O19 105.3(2) . . ?
O6 Ba1 O1A 105.2(2) . . ?
O6 Ba1 H1AB 120.9 . . ?
O11 Ba1 Ni2 30.79(12) . . ?
O11 Ba1 O6 167.46(17) . . ?
O11 Ba1 O23 64.20(17) . . ?
O11 Ba1 O24 102.64(18) . . ?
O11 Ba1 O19 85.7(2) . . ?
O11 Ba1 O1A 84.1(2) . . ?
O11 Ba1 H1AB 69.5 . . ?
O10 Ba1 Ni2 85.92(12) . . ?
O10 Ba1 O6 119.51(16) . . ?
O10 Ba1 O11 55.92(16) . . ?
O10 Ba1 O2 113.94(17) . . ?
O10 Ba1 O3 153.86(19) . . ?
O10 Ba1 O23 69.89(17) . . ?
O10 Ba1 O24 84.66(17) . . ?
O10 Ba1 O19 123.5(3) . . ?
O10 Ba1 O1A 66.5(2) . . ?
O10 Ba1 H1AB 66.7 . . ?
O7 Ba1 Ni2 147.17(12) . . ?
O7 Ba1 O6 56.75(16) . . ?
O7 Ba1 O11 119.18(17) . . ?
O7 Ba1 O10 63.42(17) . . ?
O7 Ba1 O2 157.23(18) . . ?
O7 Ba1 O3 115.15(17) . . ?
O7 Ba1 O23 92.39(17) . . ?
O7 Ba1 O24 66.28(18) . . ?
O7 Ba1 O19 135.4(2) . . ?
O7 Ba1 O1A 76.1(2) . . ?
O7 Ba1 H1AB 91.6 . . ?
O2 Ba1 Ni2 30.71(12) . . ?
O2 Ba1 O6 117.31(17) . . ?
O2 Ba1 O11 61.16(17) . . ?
O2 Ba1 O23 66.73(17) . . ?
O2 Ba1 O24 91.10(18) . . ?
O2 Ba1 O19 66.3(2) . . ?
O2 Ba1 O1A 125.0(2) . . ?
O2 Ba1 H1AB 108.4 . . ?
O3 Ba1 Ni2 86.91(12) . . ?
O3 Ba1 O6 61.32(16) . . ?
O3 Ba1 O11 116.84(17) . . ?
O3 Ba1 O2 56.22(17) . . ?
O3 Ba1 O23 84.33(18) . . ?
O3 Ba1 O24 72.16(18) . . ?
O3 Ba1 O19 77.1(3) . . ?
O3 Ba1 O1A 139.6(2) . . ?
O3 Ba1 H1AB 137.7 . . ?
O23 Ba1 Ni2 64.58(12) . . ?
O23 Ba1 H1AB 128.8 . . ?
O24 Ba1 Ni2 101.28(13) . . ?
O24 Ba1 O23 39.18(17) . . ?
O24 Ba1 H1AB 149.9 . . ?
O19 Ba1 Ni2 70.67(18) . . ?
O19 Ba1 O23 132.2(2) . . ?
O19 Ba1 O24 148.7(3) . . ?
O19 Ba1 O1A 70.2(3) . . ?
O19 Ba1 H1AB 61.3 . . ?
O1A Ba1 Ni2 103.4(2) . . ?
O1A Ba1 O23 135.5(2) . . ?
O1A Ba1 O24 140.1(2) . . ?
O1A Ba1 H1AB 17.2 . . ?
O10 Ni4 O8 177.0(3) . . ?
O10 Ni4 O7 90.5(2) . . ?
O10 Ni4 O9 88.9(2) . . ?
O10 Ni4 O17 88.8(2) . . ?
O10 Ni4 O18 89.1(2) . . ?
O8 Ni4 O7 89.0(2) . . ?
O8 Ni4 O9 91.6(2) . . ?
O8 Ni4 O17 94.2(2) . . ?
O8 Ni4 O18 87.9(2) . . ?
O7 Ni4 O17 92.1(2) . . ?
O7 Ni4 O18 87.5(2) . . ?
O9 Ni4 O7 179.3(3) . . ?
O9 Ni4 O17 87.5(3) . . ?
O9 Ni4 O18 92.8(2) . . ?
O17 Ni4 O18 177.8(2) . . ?
O6 Ni3 Ba1 44.51(16) . . ?
O6 Ni3 O16 87.3(2) . . ?
O6 Ni3 O15 90.0(2) . . ?
O5 Ni3 Ba1 132.84(17) . . ?
O5 Ni3 O6 88.4(2) . . ?
O5 Ni3 O4 94.3(2) . . ?
O5 Ni3 O3 176.9(2) . . ?
O5 Ni3 O16 90.9(3) . . ?
O5 Ni3 O15 89.5(3) . . ?
O4 Ni3 Ba1 132.90(17) . . ?
O4 Ni3 O6 176.4(2) . . ?
O4 Ni3 O16 90.2(3) . . ?
O4 Ni3 O15 92.5(3) . . ?
O3 Ni3 Ba1 44.02(16) . . ?
O3 Ni3 O6 88.5(2) . . ?
O3 Ni3 O4 88.9(2) . . ?
O3 Ni3 O16 89.1(3) . . ?
O3 Ni3 O15 90.5(3) . . ?
O16 Ni3 Ba1 89.63(18) . . ?
O16 Ni3 O15 177.2(3) . . ?
O15 Ni3 Ba1 88.12(19) . . ?
O11 Ni2 Ba1 44.83(16) . . ?
O11 Ni2 O1 177.3(2) . . ?
O11 Ni2 O14 91.4(2) . . ?
O11 Ni2 O12 88.1(2) . . ?
O11 Ni2 O1B 91.3(3) . . ?
O1 Ni2 Ba1 133.20(17) . . ?
O1 Ni2 O14 87.1(2) . . ?
O1 Ni2 O1B 90.2(3) . . ?
O2 Ni2 Ba1 44.66(16) . . ?
O2 Ni2 O11 88.9(2) . . ?
O2 Ni2 O1 88.9(2) . . ?
O2 Ni2 O14 90.3(3) . . ?
O2 Ni2 O12 176.7(3) . . ?
O2 Ni2 O1B 89.6(3) . . ?
O14 Ni2 Ba1 96.84(19) . . ?
O14 Ni2 O1B 177.4(3) . . ?
O12 Ni2 Ba1 132.17(18) . . ?
O12 Ni2 O1 94.1(2) . . ?
O12 Ni2 O14 91.0(3) . . ?
O12 Ni2 O1B 89.3(3) . . ?
O1B Ni2 Ba1 84.9(2) . . ?
Ni3 O6 Ba1 104.7(2) . . ?
C22 O6 Ba1 124.9(5) . . ?
C22 O6 Ni3 126.3(5) . . ?
Ni2 O11 Ba1 104.4(2) . . ?
C43 O11 Ba1 126.4(5) . . ?
C43 O11 Ni2 126.0(5) . . ?
C11 O1 Ni2 126.2(5) . . ?
C31 O5 Ni3 125.0(5) . . ?
Ni4 O10 Ba1 102.7(2) . . ?
C42 O10 Ba1 127.3(5) . . ?
C42 O10 Ni4 128.8(5) . . ?
C32 O8 Ni4 127.5(5) . . ?
Ni4 O7 Ba1 103.3(2) . . ?
C23 O7 Ba1 127.4(5) . . ?
C23 O7 Ni4 127.6(5) . . ?
C51 O9 Ni4 127.2(6) . . ?
C12 O4 Ni3 127.0(6) . . ?
Ni2 O2 Ba1 104.6(2) . . ?
C2 O2 Ba1 124.8(5) . . ?
C2 O2 Ni2 128.6(5) . . ?
Ni2 O14 H14A 109.9 . . ?
Ni2 O14 H14B 109.8 . . ?
H14A O14 H14B 104.0 . . ?
Ni4 O17 H17A 109.2 . . ?
Ni4 O17 H17B 109.2 . . ?
H17A O17 H17B 104.4 . . ?
Ni4 O18 H18A 109.2 . . ?
Ni4 O18 H18B 109.4 . . ?
H18A O18 H18B 104.5 . . ?
Ni3 O3 Ba1 105.4(2) . . ?
C3 O3 Ba1 125.6(5) . . ?
C3 O3 Ni3 127.6(5) . . ?
Ni3 O16 H16 118.2(17) . . ?
C62 O16 Ni3 131.9(6) . . ?
C62 O16 H16 109.0(17) . . ?
C52 O12 Ni2 124.9(6) . . ?
N2 O23 Ba1 90.0(5) . . ?
N2 O24 Ba1 101.7(5) . . ?
O25 N2 O23 123.0(8) . . ?
O25 N2 O24 120.1(8) . . ?
O23 N2 O24 116.8(8) . . ?
O6 C22 C23 115.9(7) . . ?
O6 C22 C21 124.8(7) . . ?
C21 C22 C23 119.4(7) . . ?
O1 C11 H11 115.6 . . ?
O1 C11 C1 128.9(8) . . ?
C1 C11 H11 115.6 . . ?
O3 C3 C2 113.8(7) . . ?
O3 C3 C4 125.8(8) . . ?
C4 C3 C2 120.2(8) . . ?
O11 C43 C42 114.7(8) . . ?
O11 C43 C44 124.6(8) . . ?
C44 C43 C42 120.7(8) . . ?
O2 C2 C3 115.9(7) . . ?
O2 C2 C1 126.2(8) . . ?
C1 C2 C3 117.9(7) . . ?
C11 C1 C10 118.4(7) . . ?
C2 C1 C11 119.9(8) . . ?
C2 C1 C10 121.4(8) . . ?
C27 C26 H26 118.8 . . ?
C27 C26 C25 122.3(8) . . ?
C25 C26 H26 118.8 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.1(8) . . ?
C28 C27 H27 120.5 . . ?
O10 C42 C43 115.3(7) . . ?
O10 C42 C41 125.4(8) . . ?
C41 C42 C43 119.3(8) . . ?
O7 C23 C22 114.9(7) . . ?
O7 C23 C24 125.3(8) . . ?
C24 C23 C22 119.8(8) . . ?
C5 C10 C1 120.0(7) . . ?
C5 C10 C9 118.2(8) . . ?
C9 C10 C1 121.8(8) . . ?
C3 C4 C12 120.9(7) . . ?
C3 C4 C5 120.0(8) . . ?
C12 C4 C5 118.9(8) . . ?
C22 C21 C30 120.6(7) . . ?
C31 C21 C22 120.9(7) . . ?
C31 C21 C30 118.3(8) . . ?
C29 C30 C21 122.8(8) . . ?
C29 C30 C25 117.9(7) . . ?
C25 C30 C21 119.3(7) . . ?
C50 C45 C44 120.7(8) . . ?
C50 C45 C46 117.8(8) . . ?
C46 C45 C44 121.4(8) . . ?
C43 C44 C45 119.7(8) . . ?
C43 C44 C52 119.7(8) . . ?
C52 C44 C45 120.5(8) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.5(8) . . ?
C28 C29 H29 119.3 . . ?
O4 C12 C4 127.8(8) . . ?
O4 C12 H12 116.1 . . ?
C4 C12 H12 116.1 . . ?
C23 C24 C32 120.8(8) . . ?
C23 C24 C25 120.6(7) . . ?
C32 C24 C25 118.5(7) . . ?
C10 C5 C4 119.7(7) . . ?
C6 C5 C10 119.0(8) . . ?
C6 C5 C4 121.3(8) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(9) . . ?
C8 C9 H9 119.4 . . ?
O12 C52 C44 129.2(8) . . ?
O12 C52 H52 115.4 . . ?
C44 C52 H52 115.4 . . ?
O8 C32 C24 128.8(8) . . ?
O8 C32 H32 115.6 . . ?
C24 C32 H32 115.6 . . ?
C42 C41 C50 120.3(8) . . ?
C42 C41 C51 120.2(8) . . ?
C51 C41 C50 119.5(8) . . ?
C26 C25 C30 118.9(7) . . ?
C26 C25 C24 121.5(7) . . ?
C30 C25 C24 119.5(7) . . ?
C45 C50 C41 119.3(8) . . ?
C49 C50 C45 118.1(8) . . ?
C49 C50 C41 122.6(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(9) . . ?
C9 C8 C7 119.5(9) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(9) . . ?
C47 C46 H46 119.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
N1 O19 Ba1 105.2(6) . . ?
O21 N1 O20 117.5(11) . . ?
O19 N1 O20 120.5(10) . . ?
O19 N1 O21 122.0(9) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.7(9) . . ?
C7 C6 H6 119.2 . . ?
C64 O26 H26A 109.5 . . ?
O9 C51 C41 128.7(8) . . ?
O9 C51 H51 115.7 . . ?
C41 C51 H51 115.7 . . ?
O5 C31 C21 129.3(8) . . ?
O5 C31 H31 115.3 . . ?
C21 C31 H31 115.3 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(9) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.6 . . ?
C49 C48 C47 118.9(9) . . ?
C49 C48 H48 120.6 . . ?
C50 C49 H49 118.5 . . ?
C48 C49 C50 122.9(9) . . ?
C48 C49 H49 118.5 . . ?
O16 C62 H62A 109.5 . . ?
O16 C62 H62B 109.5 . . ?
O16 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O26 C64 H64A 109.5 . . ?
O26 C64 H64B 109.5 . . ?
O26 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Ni3 O15 H15A 111.6 . . ?
Ni3 O15 H15B 106.6 . . ?
H15A O15 H15B 104.3 . . ?
C61 O15 Ni3 129.0(9) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O1B C60 H60A 109.5 . . ?
O1B C60 H60B 109.5 . . ?
O1B C60 H60C 109.5 . . ?
O15 C61 H61A 109.5 . . ?
O15 C61 H61B 109.5 . . ?
O15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O1A C63 H63A 109.5 . . ?
O1A C63 H63B 109.5 . . ?
O1A C63 H63C 109.5 . . ?
Ba1 O1A H1AA 128.3 . . ?
Ba1 O1A H1AB 73.7 . . ?
C63 O1A Ba1 113.7(9) . . ?
H1AA O1A H1AB 108.0 . . ?
Ni2 O1B H1BA 125.5 . . ?
Ni2 O1B H1BB 117.9 . . ?
C60 O1B Ni2 125.6(9) . . ?
H1BA O1B H1BB 108.0 . . ?
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
Ba1 Ni2 3.7742(15) . ?
Ba1 O6 2.752(6) . ?
Ba1 O11 2.747(6) . ?
Ba1 O10 2.727(5) . ?
Ba1 O7 2.686(6) . ?
Ba1 O2 2.742(6) . ?
Ba1 O3 2.738(6) . ?
Ba1 O23 3.306(7) . ?
Ba1 O24 3.051(7) . ?
Ba1 O19 2.824(8) . ?
Ba1 O1A 2.882(9) . ?
Ba1 H1AB 2.7667 . ?
Ni4 O10 1.990(6) . ?
Ni4 O8 1.990(6) . ?
Ni4 O7 2.016(6) . ?
Ni4 O9 2.001(6) . ?
Ni4 O17 2.083(6) . ?
Ni4 O18 2.111(6) . ?
Ni3 O6 2.012(6) . ?
Ni3 O5 2.000(6) . ?
Ni3 O4 2.010(6) . ?
Ni3 O3 2.002(6) . ?
Ni3 O16 2.067(7) . ?
Ni3 O15 2.099(7) . ?
Ni2 O11 1.994(6) . ?
Ni2 O1 2.013(6) . ?
Ni2 O2 1.992(6) . ?
Ni2 O14 2.067(6) . ?
Ni2 O12 2.008(6) . ?
Ni2 O1B 2.088(7) . ?
O6 C22 1.285(9) . ?
O11 C43 1.302(10) . ?
O1 C11 1.263(10) . ?
O5 C31 1.264(10) . ?
O10 C42 1.289(10) . ?
O8 C32 1.236(10) . ?
O7 C23 1.303(10) . ?
O9 C51 1.246(11) . ?
O4 C12 1.250(10) . ?
O2 C2 1.281(10) . ?
O14 H14A 0.8788 . ?
O14 H14B 0.8796 . ?
O17 H17A 0.8710 . ?
O17 H17B 0.8704 . ?
O18 H18A 0.8702 . ?
O18 H18B 0.8707 . ?
O3 C3 1.301(10) . ?
O25 N2 1.234(9) . ?
O16 H16 0.875(10) . ?
O16 C62 1.389(12) . ?
O12 C52 1.231(11) . ?
O23 N2 1.247(10) . ?
O24 N2 1.271(10) . ?
C22 C23 1.476(11) . ?
C22 C21 1.413(12) . ?
C11 H11 0.9500 . ?
C11 C1 1.426(12) . ?
O20 N1 1.268(11) . ?
C3 C2 1.495(12) . ?
C3 C4 1.402(12) . ?
C43 C42 1.471(12) . ?
C43 C44 1.406(12) . ?
C2 C1 1.415(12) . ?
C1 C10 1.457(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.369(12) . ?
C26 C25 1.401(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.403(12) . ?
C42 C41 1.415(12) . ?
C23 C24 1.402(11) . ?
C10 C5 1.404(12) . ?
C10 C9 1.422(12) . ?
C4 C12 1.438(12) . ?
C4 C5 1.478(11) . ?
O21 N1 1.264(12) . ?
C21 C30 1.472(11) . ?
C21 C31 1.411(12) . ?
C30 C29 1.410(12) . ?
C30 C25 1.422(12) . ?
C45 C44 1.457(12) . ?
C45 C50 1.415(13) . ?
C45 C46 1.434(13) . ?
C44 C52 1.449(12) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(12) . ?
C12 H12 0.9500 . ?
C24 C32 1.439(11) . ?
C24 C25 1.470(11) . ?
C5 C6 1.391(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.364(13) . ?
C52 H52 0.9500 . ?
C32 H32 0.9500 . ?
C41 C50 1.472(12) . ?
C41 C51 1.443(13) . ?
C50 C49 1.410(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(13) . ?
C7 C6 1.359(13) . ?
C8 H8 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.364(13) . ?
C28 H28 0.9500 . ?
O19 N1 1.213(12) . ?
C6 H6 0.9500 . ?
O26 H26A 0.8400 . ?
O26 C64 1.355(16) . ?
C51 H51 0.9500 . ?
C31 H31 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.389(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(14) . ?
C49 H49 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O15 H15A 0.8709 . ?
O15 H15B 0.8694 . ?
O15 C61 1.395(18) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 O1B 1.439(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 O1A 1.52(2) . ?
O1A H1AA 0.8480 . ?
O1A H1AB 0.8543 . ?
O1B H1BA 0.8483 . ?
O1B H1BB 0.8545 . ?
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
Ba1 O6 C22 C23 4.5(10) . . . . ?
Ba1 O6 C22 C21 -174.7(6) . . . . ?
Ba1 O11 C43 C42 -4.2(10) . . . . ?
Ba1 O11 C43 C44 176.1(6) . . . . ?
Ba1 O10 C42 C43 5.6(10) . . . . ?
Ba1 O10 C42 C41 -176.0(6) . . . . ?
Ba1 O7 C23 C22 -2.2(10) . . . . ?
Ba1 O7 C23 C24 175.1(6) . . . . ?
Ba1 O2 C2 C3 -17.3(10) . . . . ?
Ba1 O2 C2 C1 164.8(6) . . . . ?
Ba1 O3 C3 C2 14.3(10) . . . . ?
Ba1 O3 C3 C4 -170.1(6) . . . . ?
Ba1 O23 N2 O25 148.4(7) . . . . ?
Ba1 O23 N2 O24 -33.8(7) . . . . ?
Ba1 O24 N2 O25 -144.1(6) . . . . ?
Ba1 O24 N2 O23 37.9(7) . . . . ?
Ba1 O19 N1 O20 -3.5(14) . . . . ?
Ba1 O19 N1 O21 175.3(10) . . . . ?
Ni4 O10 C42 C43 171.0(5) . . . . ?
Ni4 O10 C42 C41 -10.6(12) . . . . ?
Ni4 O8 C32 C24 -5.4(13) . . . . ?
Ni4 O7 C23 C22 -165.0(5) . . . . ?
Ni4 O7 C23 C24 12.3(12) . . . . ?
Ni4 O9 C51 C41 -1.0(14) . . . . ?
Ni3 O6 C22 C23 158.3(5) . . . . ?
Ni3 O6 C22 C21 -21.0(11) . . . . ?
Ni3 O5 C31 C21 5.2(14) . . . . ?
Ni3 O4 C12 C4 -0.6(14) . . . . ?
Ni3 O3 C3 C2 178.7(5) . . . . ?
Ni3 O3 C3 C4 -5.7(13) . . . . ?
Ni2 O11 C43 C42 -160.9(5) . . . . ?
Ni2 O11 C43 C44 19.5(12) . . . . ?
Ni2 O1 C11 C1 2.1(13) . . . . ?
Ni2 O2 C2 C3 -178.8(5) . . . . ?
Ni2 O2 C2 C1 3.4(13) . . . . ?
Ni2 O12 C52 C44 -6.2(14) . . . . ?
O6 C22 C23 O7 -1.5(11) . . . . ?
O6 C22 C23 C24 -179.0(7) . . . . ?
O6 C22 C21 C30 -174.3(7) . . . . ?
O6 C22 C21 C31 0.3(13) . . . . ?
O11 C43 C42 O10 -0.8(11) . . . . ?
O11 C43 C42 C41 -179.2(7) . . . . ?
O11 C43 C44 C45 -178.9(8) . . . . ?
O11 C43 C44 C52 6.3(13) . . . . ?
O1 C11 C1 C2 -11.3(14) . . . . ?
O1 C11 C1 C10 175.1(8) . . . . ?
O10 C42 C41 C50 -178.7(8) . . . . ?
O10 C42 C41 C51 2.0(14) . . . . ?
O7 C23 C24 C32 -8.9(13) . . . . ?
O7 C23 C24 C25 174.8(8) . . . . ?
O2 C2 C1 C11 8.3(14) . . . . ?
O2 C2 C1 C10 -178.3(8) . . . . ?
O3 C3 C2 O2 1.9(11) . . . . ?
O3 C3 C2 C1 180.0(8) . . . . ?
O3 C3 C4 C12 -8.9(14) . . . . ?
O3 C3 C4 C5 176.4(8) . . . . ?
C22 C23 C24 C32 168.3(8) . . . . ?
C22 C23 C24 C25 -8.0(12) . . . . ?
C22 C21 C30 C29 174.0(8) . . . . ?
C22 C21 C30 C25 -5.5(12) . . . . ?
C22 C21 C31 O5 8.3(15) . . . . ?
C11 C1 C10 C5 165.9(8) . . . . ?
C11 C1 C10 C9 -15.3(12) . . . . ?
C3 C2 C1 C11 -169.5(8) . . . . ?
C3 C2 C1 C10 3.8(12) . . . . ?
C3 C4 C12 O4 12.4(15) . . . . ?
C3 C4 C5 C10 4.6(13) . . . . ?
C3 C4 C5 C6 -173.7(9) . . . . ?
C43 C42 C41 C50 -0.4(12) . . . . ?
C43 C42 C41 C51 -179.7(8) . . . . ?
C43 C44 C52 O12 -13.7(15) . . . . ?
C2 C3 C4 C12 166.4(8) . . . . ?
C2 C3 C4 C5 -8.3(13) . . . . ?
C2 C1 C10 C5 -7.6(12) . . . . ?
C2 C1 C10 C9 171.2(8) . . . . ?
C1 C10 C5 C4 3.4(12) . . . . ?
C1 C10 C5 C6 -178.3(8) . . . . ?
C1 C10 C9 C8 178.1(9) . . . . ?
C26 C27 C28 C29 -1.2(14) . . . . ?
C27 C26 C25 C30 4.1(12) . . . . ?
C27 C26 C25 C24 -178.8(8) . . . . ?
C42 C43 C44 C45 1.4(12) . . . . ?
C42 C43 C44 C52 -173.3(8) . . . . ?
C42 C41 C50 C45 -1.5(13) . . . . ?
C42 C41 C50 C49 -178.1(9) . . . . ?
C42 C41 C51 O9 4.1(15) . . . . ?
C23 C22 C21 C30 6.5(12) . . . . ?
C23 C22 C21 C31 -178.9(8) . . . . ?
C23 C24 C32 O8 5.4(14) . . . . ?
C23 C24 C25 C26 -168.1(8) . . . . ?
C23 C24 C25 C30 8.9(12) . . . . ?
C10 C5 C6 C7 -1.5(14) . . . . ?
C10 C9 C8 C7 2.0(15) . . . . ?
C4 C3 C2 O2 -173.9(8) . . . . ?
C4 C3 C2 C1 4.2(12) . . . . ?
C4 C5 C6 C7 176.8(9) . . . . ?
C21 C22 C23 O7 177.8(7) . . . . ?
C21 C22 C23 C24 0.3(12) . . . . ?
C21 C30 C29 C28 -177.2(8) . . . . ?
C21 C30 C25 C26 175.0(7) . . . . ?
C21 C30 C25 C24 -2.1(12) . . . . ?
C30 C21 C31 O5 -177.0(9) . . . . ?
C30 C29 C28 C27 0.6(14) . . . . ?
C45 C44 C52 O12 171.6(9) . . . . ?
C45 C50 C49 C48 -1.3(15) . . . . ?
C45 C46 C47 C48 -0.3(15) . . . . ?
C44 C43 C42 O10 178.9(8) . . . . ?
C44 C43 C42 C41 0.5(12) . . . . ?
C44 C45 C50 C41 3.4(13) . . . . ?
C44 C45 C50 C49 -179.9(8) . . . . ?
C44 C45 C46 C47 -179.4(9) . . . . ?
C29 C30 C25 C26 -4.6(12) . . . . ?
C29 C30 C25 C24 178.3(7) . . . . ?
C12 C4 C5 C10 -170.3(8) . . . . ?
C12 C4 C5 C6 11.4(13) . . . . ?
C5 C10 C9 C8 -3.1(13) . . . . ?
C5 C4 C12 O4 -172.7(9) . . . . ?
C9 C10 C5 C4 -175.5(8) . . . . ?
C9 C10 C5 C6 2.8(13) . . . . ?
C32 C24 C25 C26 15.5(12) . . . . ?
C32 C24 C25 C30 -167.4(8) . . . . ?
C41 C50 C49 C48 175.3(9) . . . . ?
C25 C26 C27 C28 -1.1(13) . . . . ?
C25 C30 C29 C28 2.3(13) . . . . ?
C25 C24 C32 O8 -178.3(8) . . . . ?
C50 C45 C44 C43 -3.4(13) . . . . ?
C50 C45 C44 C52 171.3(8) . . . . ?
C50 C45 C46 C47 -0.3(14) . . . . ?
C50 C41 C51 O9 -175.2(9) . . . . ?
C8 C7 C6 C5 0.4(16) . . . . ?
C46 C45 C44 C43 175.7(8) . . . . ?
C46 C45 C44 C52 -9.7(13) . . . . ?
C46 C45 C50 C41 -175.7(8) . . . . ?
C46 C45 C50 C49 1.1(13) . . . . ?
C46 C47 C48 C49 0.1(16) . . . . ?
C6 C7 C8 C9 -0.6(16) . . . . ?
C51 C41 C50 C45 177.8(8) . . . . ?
C51 C41 C50 C49 1.2(14) . . . . ?
C31 C21 C30 C29 -0.7(13) . . . . ?
C31 C21 C30 C25 179.8(8) . . . . ?
C47 C48 C49 C50 0.7(16) . . . . ?
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 0.500 272.9 66.4 '4 methanol'
