#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126376.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_7126376
loop_
_publ_author_name
'Jacob, Samuel I.'
'Douair, Iskander'
'Wu, Guang'
'Maron, Laurent'
'Ménard, Gabriel'
_publ_section_title
;
 A tetranuclear nickel cluster isolated in multiple high-valent states.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8182
_journal_page_last               8185
_journal_paper_doi               10.1039/d0cc01699c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C82 H60 N8 Ni4 O6'
_chemical_formula_sum            'C82 H60 N8 Ni4 O6'
_chemical_formula_weight         1488.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-12-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2020-01-15 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                107.838(9)
_cell_angle_beta                 105.170(9)
_cell_angle_gamma                95.623(9)
_cell_formula_units_Z            2
_cell_length_a                   13.084(6)
_cell_length_b                   15.980(8)
_cell_length_c                   22.737(11)
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.33
_cell_volume                     4285(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.96
_diffrn_measured_fraction_theta_full 0.9603
_diffrn_measured_fraction_theta_max 0.9603
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.2592
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21757
_diffrn_reflns_theta_full        24.7130
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.7038.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.1534
_exptl_crystal_description       needle
_exptl_crystal_F_000             1539.3632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.2422
_refine_diff_density_min         -1.6401
_refine_diff_density_rms         0.2619
_refine_ls_d_res_high            0.8500
_refine_ls_d_res_low             20.5926
_refine_ls_goodness_of_fit_ref   0.9182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    109
_refine_ls_number_parameters     887
_refine_ls_number_reflns         14042
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.9175
_refine_ls_R_factor_all          0.1716
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.0066
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0838P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5998
_reflns_number_total             14042
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc01699c2.cif
_cod_data_source_block           149_Ni_2_0m_a
_cod_depositor_comments
;
Adding full bibliography for 7126375--7126378.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C41 H30 N4 Ni2 O3'
_cod_original_formula_weight         744.11
_cod_original_formula_moiety         '0.5(C82 H60 N8 Ni4 O6)'
_cod_original_formula_units_Z            4
_cod_database_code               7126376
_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
2. Restrained distances
 N00H-H00H
 1 with sigma of 0.01
 N00H-H00H \\sim N00D-H00D \\sim N00G-H00G \\sim N2-H2
 with sigma of 0.01
 H00H-Ni4 \\sim H00H-Ni2 \\sim H00D-Ni3 \\sim H00D-Ni01 \\sim H00G-Ni01 \\sim
H00G-Ni4
 with sigma of 0.01
 H00H-Ni4 \\sim H2-Ni2 \\sim H2-Ni3
 with sigma of 0.01
 H00H-C017 \\sim H00D-C00V \\sim H00G-C015 \\sim H2-C01P
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C00P) = Uanis(C00T)
Uanis(N00E) = Uanis(N00I)
Uanis(C01A) = Uanis(C01G)
Uanis(C00K) = Uanis(C016)
Uanis(C010) = Uanis(C01X)
4. Others
 Fixed Uiso: H00H(0.1) H00D(0.1) H00G(0.1) H2(0.1)
5.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00P(H00P), C00S(H00S), C00T(H00T), C00W(H00W),
 C010(H010), C014(H014), C019(H019), C01B(H01B), C01C(H01C), C01H(H01H),
 C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C022(H022), C024(H024), C025(H025),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02G(H02G), C02H(H02H),
 C02I(H02I), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N), C02R(H02R),
 C02S(H02S), C02V(H02w)
5.b Idealised Me refined as rotating group:
 C02P(H02a,H02f,H02j), C02T(H02o,H02p,H02q), C02U(H02t,H02u,H02v), C02X(H02x,
 H02y,H)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Ni01 Ni 0.28550(9) 0.66643(8) 0.54324(6) 0.0222(3) Uani 1.000000 D
Ni4 Ni 0.37261(9) 0.85523(7) 0.52133(6) 0.0231(3) Uani 1.000000 D
Ni2 Ni 0.23857(10) 0.82633(8) 0.62243(6) 0.0245(3) Uani 1.000000 D
Ni3 Ni 0.14424(9) 0.78263(7) 0.46375(6) 0.0226(3) Uani 1.000000 D
O005 O 0.1770(4) 0.5873(4) 0.5478(3) 0.0226(15) Uani 1.000000 .
O006 O 0.4118(5) 0.8106(4) 0.4462(3) 0.0246(15) Uani 1.000000 .
O007 O 0.1011(5) 0.8886(4) 0.4608(3) 0.0233(15) Uani 1.000000 .
O008 O 0.3494(5) 0.8410(4) 0.6967(3) 0.0260(15) Uani 1.000000 .
O009 O 0.2652(5) 0.5568(4) 0.8214(3) 0.0340(17) Uani 1.000000 .
N2 N 0.1263(5) 0.8192(4) 0.5497(3) 0.0169(17) Uani 1.000000 D
N1 N 0.1576(6) 0.7455(4) 0.3801(3) 0.0225(18) Uani 1.000000 .
O00C O 0.2210(5) 0.9914(4) 0.2442(3) 0.0352(17) Uani 1.000000 .
N00D N 0.1751(5) 0.6703(4) 0.4683(3) 0.0191(17) Uani 1.000000 D
N00E N 0.3915(5) 0.6629(5) 0.6154(3) 0.0203(13) Uani 1.000000 .
N00F N 0.3509(5) 0.9645(5) 0.5097(4) 0.0218(18) Uani 1.000000 .
N00G N 0.3944(6) 0.7412(5) 0.5307(3) 0.0239(19) Uani 1.000000 D
N00H N 0.3435(5) 0.9003(4) 0.6020(3) 0.0207(18) Uani 1.000000 D
N00I N 0.1372(5) 0.7568(5) 0.6421(3) 0.0203(13) Uani 1.000000 .
C00J C 0.2564(7) 0.7539(6) 0.7427(4) 0.022(2) Uani 1.000000 .
C00K C 0.0335(7) 0.7318(5) 0.5964(4) 0.0210(15) Uani 1.000000 .
C00L C 0.2732(7) 0.5203(6) 0.6907(4) 0.027(2) Uani 1.000000 .
H00L H 0.3369(7) 0.5297(6) 0.7255(4) 0.033(3) Uiso 1.000000 R
C00M C 0.1811(7) 0.4667(6) 0.6875(4) 0.023(2) Uani 1.000000 .
C00N C 0.5904(7) 0.7195(6) 0.6763(4) 0.025(2) Uani 1.000000 .
H00N H 0.5884(7) 0.6958(6) 0.7096(4) 0.030(3) Uiso 1.000000 R
C00O C 0.2768(7) 0.5614(6) 0.6447(4) 0.021(2) Uani 1.000000 .
C00P C 0.3695(7) 0.9592(6) 0.3491(4) 0.0222(15) Uani 1.000000 .
H00P H 0.3515(7) 1.0162(6) 0.3525(4) 0.0266(19) Uiso 1.000000 R
C00Q C 0.3856(7) 0.9086(6) 0.2925(5) 0.028(2) Uani 1.000000 .
C00R C 0.3216(8) 1.0222(6) 0.5617(5) 0.026(2) Uani 1.000000 .
C00S C -0.0592(7) 0.6785(6) 0.5960(4) 0.025(2) Uani 1.000000 .
H00S H -0.0555(7) 0.6524(6) 0.6287(4) 0.030(3) Uiso 1.000000 R
C00T C 0.1008(7) 0.9150(5) 0.3057(4) 0.0222(15) Uani 1.000000 .
H00T H 0.1125(7) 0.8835(5) 0.2659(4) 0.0266(19) Uiso 1.000000 R
C00U C 0.1103(7) 0.8753(6) 0.3533(5) 0.024(2) Uani 1.000000 .
C00V C 0.1880(7) 0.6177(6) 0.4071(4) 0.021(2) Uani 1.000000 D
C00W C 0.2646(8) 0.7195(5) 0.7932(4) 0.026(2) Uani 1.000000 .
H00W H 0.2017(8) 0.6840(5) 0.7929(4) 0.032(3) Uiso 1.000000 R
C00X C 0.1812(7) 0.6581(6) 0.3600(4) 0.020(2) Uani 1.000000 .
C00Y C 0.3494(7) 0.8079(6) 0.7417(5) 0.027(2) Uani 1.000000 .
C00Z C 0.3785(7) 0.9298(6) 0.4022(4) 0.022(2) Uani 1.000000 .
C010 C 0.1407(7) 0.7895(6) 0.3397(5) 0.0228(15) Uani 1.000000 .
H010 H 0.1492(7) 0.7625(6) 0.2982(5) 0.0274(19) Uiso 1.000000 R
C011 C 0.0661(7) 1.0421(6) 0.2644(5) 0.026(2) Uani 1.000000 .
C012 C 0.2949(7) 0.9789(6) 0.2108(5) 0.028(2) Uani 1.000000 .
C013 C 0.0746(7) 1.0000(6) 0.3152(5) 0.028(2) Uani 1.000000 .
C014 C 0.6894(7) 0.7990(6) 0.6269(5) 0.028(2) Uani 1.000000 .
H014 H 0.7560(7) 0.8286(6) 0.6270(5) 0.034(3) Uiso 1.000000 R
C015 C 0.4972(7) 0.7500(5) 0.5794(4) 0.022(2) Uani 1.000000 D
C016 C 0.4964(7) 0.7115(6) 0.6267(4) 0.0210(15) Uani 1.000000 .
C017 C 0.3205(7) 0.9889(6) 0.6108(4) 0.022(2) Uani 1.000000 D
C018 C 0.1775(8) 0.4216(6) 0.7366(5) 0.030(2) Uani 1.000000 .
C019 C 0.6866(7) 0.7633(6) 0.6754(4) 0.026(2) Uani 1.000000 .
H019 H 0.7517(7) 0.7691(6) 0.7083(4) 0.032(3) Uiso 1.000000 R
C01A C 0.0946(7) 0.9197(6) 0.4133(5) 0.0257(16) Uani 1.000000 .
C01B C 0.0573(7) 1.0435(6) 0.3735(4) 0.031(2) Uani 1.000000 .
H01B H 0.0394(7) 1.1013(6) 0.3808(4) 0.037(3) Uiso 1.000000 R
C01C C 0.5950(7) 0.7914(6) 0.5785(5) 0.026(2) Uani 1.000000 .
H01C H 0.5972(7) 0.8144(6) 0.5449(5) 0.031(3) Uiso 1.000000 R
C01D C 0.3793(8) 0.9375(6) 0.2359(4) 0.025(2) Uani 1.000000 .
C01E C 0.2184(8) 0.4265(7) 0.8504(5) 0.032(2) Uani 1.000000 .
C01F C 0.3184(8) 0.6071(6) 0.8853(5) 0.032(2) Uani 1.000000 .
C01G C 0.4049(7) 0.8446(6) 0.4002(5) 0.0257(16) Uani 1.000000 .
C01H C -0.1577(7) 0.6642(6) 0.5468(5) 0.029(2) Uani 1.000000 .
H01H H -0.2202(7) 0.6280(6) 0.5463(5) 0.035(3) Uiso 1.000000 R
C01I C 0.1918(7) 0.6095(6) 0.3009(5) 0.029(2) Uani 1.000000 .
H01I H 0.1878(7) 0.6364(6) 0.2687(5) 0.035(3) Uiso 1.000000 R
C01J C 0.2974(7) 1.1081(6) 0.5657(5) 0.032(3) Uani 1.000000 .
H01J H 0.2987(7) 1.1315(6) 0.5321(5) 0.039(3) Uiso 1.000000 R
C01K C 0.4223(8) 0.7945(6) 0.3421(5) 0.035(3) Uani 1.000000 .
H01K H 0.4409(8) 0.7375(6) 0.3383(5) 0.042(3) Uiso 1.000000 R
C01L C 0.2027(7) 0.5291(6) 0.3937(4) 0.023(2) Uani 1.000000 .
H01L H 0.2064(7) 0.5019(6) 0.4257(4) 0.028(3) Uiso 1.000000 R
C01M C 0.4137(7) 0.8239(6) 0.2906(5) 0.031(2) Uani 1.000000 .
H01M H 0.4268(7) 0.7870(6) 0.2528(5) 0.037(3) Uiso 1.000000 R
C01N C -0.0725(7) 0.7526(6) 0.4972(5) 0.026(2) Uani 1.000000 .
H01N H -0.0761(7) 0.7768(6) 0.4635(5) 0.031(3) Uiso 1.000000 R
C01O C 0.1359(8) 1.0352(6) 0.2263(5) 0.032(2) Uani 1.000000 .
C01P C 0.0261(7) 0.7663(6) 0.5468(4) 0.024(2) Uani 1.000000 D
C01Q C 0.2858(7) 1.0035(6) 0.1550(5) 0.031(2) Uani 1.000000 .
C01R C 0.2944(7) 1.0380(6) 0.6651(5) 0.029(2) Uani 1.000000 .
H01R H 0.2936(7) 1.0145(6) 0.6987(5) 0.035(3) Uiso 1.000000 R
C01S C 0.0856(8) 0.4549(6) 0.6363(5) 0.032(2) Uani 1.000000 .
H01S H 0.0209(8) 0.4192(6) 0.6335(5) 0.038(3) Uiso 1.000000 R
C01T C -0.1639(8) 0.7023(6) 0.4995(5) 0.028(2) Uani 1.000000 .
H01T H -0.2315(8) 0.6942(6) 0.4679(5) 0.034(3) Uiso 1.000000 R
C01U C 0.1585(8) 0.7321(6) 0.6938(5) 0.030(3) Uani 1.000000 .
H01U H 0.1008(8) 0.6957(6) 0.6979(5) 0.036(3) Uiso 1.000000 R
C01V C 0.2116(8) 0.4815(6) 0.3347(4) 0.030(2) Uani 1.000000 .
H01V H 0.2202(8) 0.4209(6) 0.3252(4) 0.036(3) Uiso 1.000000 R
C01W C 0.0651(8) 1.0060(6) 0.4215(4) 0.029(2) Uani 1.000000 .
H01W H 0.0508(8) 1.0376(6) 0.4604(4) 0.035(3) Uiso 1.000000 R
C01X C 0.3554(7) 0.9833(6) 0.4578(4) 0.0228(15) Uani 1.000000 .
H01X H 0.3412(7) 1.0404(6) 0.4576(4) 0.0274(19) Uiso 1.000000 R
C01Y C 0.3737(7) 0.6170(6) 0.6524(5) 0.027(2) Uani 1.000000 .
H01Y H 0.4334(7) 0.6220(6) 0.6885(5) 0.032(3) Uiso 1.000000 R
C01Z C 0.1286(7) 0.3330(6) 0.7168(5) 0.030(2) Uani 1.000000 .
H01Z H 0.0975(7) 0.3003(6) 0.6717(5) 0.036(3) Uiso 1.000000 R
C022 C 0.4419(8) 0.9383(6) 0.1442(5) 0.035(3) Uani 1.000000 .
H022 H 0.4916(8) 0.9237(6) 0.1205(5) 0.042(3) Uiso 1.000000 R
C023 C 0.2214(8) 0.4677(7) 0.8030(5) 0.030(2) Uani 1.000000 .
C024 C 0.0856(8) 0.4951(6) 0.5901(5) 0.033(3) Uani 1.000000 .
H024 H 0.0208(8) 0.4857(6) 0.5560(5) 0.039(3) Uiso 1.000000 R
C025 C 0.1235(8) 0.2896(7) 0.7614(5) 0.034(3) Uani 1.000000 .
H025 H 0.0887(8) 0.2287(7) 0.7471(5) 0.041(3) Uiso 1.000000 R
C026 C 0.3205(9) 0.5723(7) 0.9345(5) 0.039(3) Uani 1.000000 .
C027 C 0.3583(8) 0.7337(6) 0.8436(5) 0.032(2) Uani 1.000000 .
C028 C 0.3655(8) 0.6959(6) 0.8966(5) 0.036(3) Uani 1.000000 .
C02A C 0.1794(8) 0.5494(6) 0.5927(5) 0.028(2) Uani 1.000000 .
C02B C 0.4464(8) 0.8221(6) 0.7927(5) 0.032(2) Uani 1.000000 .
H02B H 0.5102(8) 0.8573(6) 0.7939(5) 0.039(3) Uiso 1.000000 R
C02C C 0.2080(8) 0.5236(7) 0.2882(5) 0.039(3) Uani 1.000000 .
H02C H 0.2169(8) 0.4919(7) 0.2476(5) 0.047(3) Uiso 1.000000 R
C02D C 0.2716(8) 1.1571(6) 0.6204(5) 0.035(3) Uani 1.000000 .
H02D H 0.2555(8) 1.2148(6) 0.6239(5) 0.042(3) Uiso 1.000000 R
C02E C -0.0137(8) 1.0927(6) 0.2527(5) 0.037(3) Uani 1.000000 .
H02E H -0.0621(8) 1.1012(6) 0.2777(5) 0.044(3) Uiso 1.000000 R
C02F C 0.1258(8) 1.0680(7) 0.1756(5) 0.037(3) Uani 1.000000 .
C02G C 0.1692(9) 0.3369(7) 0.8253(5) 0.042(3) Uani 1.000000 .
H02G H 0.1675(9) 0.3066(7) 0.8551(5) 0.050(3) Uiso 1.000000 R
C02H C 0.2688(8) 1.1237(6) 0.6699(5) 0.033(3) Uani 1.000000 .
H02H H 0.2501(8) 1.1578(6) 0.7064(5) 0.040(3) Uiso 1.000000 R
C02I C 0.3587(8) 0.9803(7) 0.1228(5) 0.038(3) Uani 1.000000 .
H02I H 0.3525(8) 0.9933(7) 0.0841(5) 0.046(3) Uiso 1.000000 R
C02J C 0.1985(8) 1.0516(6) 0.1316(5) 0.031(2) Uani 1.000000 .
C02K C 0.4490(8) 0.7854(6) 0.8406(5) 0.036(3) Uani 1.000000 .
H02K H 0.5158(8) 0.7956(6) 0.8733(5) 0.043(3) Uiso 1.000000 R
C02L C 0.4517(8) 0.9181(6) 0.2001(5) 0.040(3) Uani 1.000000 .
H02L H 0.5093(8) 0.8902(6) 0.2147(5) 0.048(3) Uiso 1.000000 R
C02M C 0.3793(10) 0.6277(7) 0.9981(6) 0.053(3) Uani 1.000000 .
H02M H 0.3839(10) 0.6052(7) 1.0326(6) 0.064(4) Uiso 1.000000 R
C02N C -0.0220(9) 1.1302(7) 0.2048(5) 0.045(3) Uani 1.000000 .
H02N H -0.0748(9) 1.1661(7) 0.1986(5) 0.055(4) Uiso 1.000000 R
C02O C 0.2662(9) 0.4764(7) 0.9216(5) 0.048(3) Uani 1.000000 .
C02P C 0.1242(9) 0.9939(8) 0.0628(5) 0.056(3) Uani 1.000000 .
H02a H 0.068(3) 1.026(2) 0.0484(14) 0.085(5) Uiso 1.000000 GR
H02f H 0.1670(13) 0.982(4) 0.0327(8) 0.085(5) Uiso 1.000000 GR
H02j H 0.090(4) 0.937(2) 0.0637(8) 0.085(5) Uiso 1.000000 GR
C02R C 0.0430(9) 1.1175(7) 0.1662(5) 0.045(3) Uani 1.000000 .
H02R H 0.0326(9) 1.1423(7) 0.1326(5) 0.054(4) Uiso 1.000000 R
C02S C 0.4239(10) 0.7496(8) 0.9607(5) 0.053(3) Uani 1.000000 .
H02S H 0.4587(10) 0.8092(8) 0.9696(5) 0.064(4) Uiso 1.000000 R
C02T C 0.3475(10) 0.4263(7) 0.9537(5) 0.068(4) Uani 1.000000 .
H02o H 0.3092(15) 0.368(2) 0.949(3) 0.102(6) Uiso 1.000000 GR
H02p H 0.403(4) 0.418(5) 0.932(2) 0.102(6) Uiso 1.000000 GR
H02q H 0.381(5) 0.462(3) 0.9998(10) 0.102(6) Uiso 1.000000 GR
C02U C 0.2486(9) 1.1416(7) 0.1306(6) 0.054(3) Uani 1.000000 .
H02t H 0.281(5) 1.1312(7) 0.095(2) 0.080(5) Uiso 1.000000 GR
H02u H 0.1925(13) 1.177(2) 0.124(3) 0.080(5) Uiso 1.000000 GR
H02v H 0.304(4) 1.174(2) 0.1723(13) 0.080(5) Uiso 1.000000 GR
C02V C 0.4316(10) 0.7161(7) 1.0120(6) 0.059(4) Uani 1.000000 .
H02w H 0.4714(10) 0.7526(7) 1.0554(6) 0.071(4) Uiso 1.000000 R
C02X C 0.1744(11) 0.4816(8) 0.9545(6) 0.076(4) Uani 1.000000 .
H02x H 0.123(4) 0.515(5) 0.937(3) 0.114(7) Uiso 1.000000 GR
H02y H 0.137(5) 0.4209(9) 0.946(4) 0.114(7) Uiso 1.000000 GR
H H 0.2061(13) 0.512(5) 1.0015(7) 0.114(7) Uiso 1.000000 GR
H00H H 0.4112(7) 0.9011(11) 0.6347(4) 0.100000 Uiso 1.000000 D
H00D H 0.1087(8) 0.6419(9) 0.4742(8) 0.100000 Uiso 1.000000 D
H00G H 0.3976(13) 0.7063(8) 0.4866(6) 0.100000 Uiso 1.000000 D
H2 H 0.1173(14) 0.8823(7) 0.5555(7) 0.100000 Uiso 1.000000 D
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni 0.35663 1.12491 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O005 Ni01 Ni2 96.40(18) . . ?
N00D Ni01 Ni2 89.50(19) . . ?
N00D Ni01 O005 84.1(3) . . ?
N00E Ni01 Ni2 90.4(2) . . ?
N00E Ni01 O005 95.9(3) . . ?
N00E Ni01 N00D 179.9(3) . . ?
N00G Ni01 Ni2 87.6(2) . . ?
N00G Ni01 O005 174.9(3) . . ?
N00G Ni01 N00D 92.8(3) . . ?
N00G Ni01 N00E 87.2(3) . . ?
O006 Ni4 Ni3 97.18(19) . . ?
N00F Ni4 Ni3 90.5(2) . . ?
N00F Ni4 O006 94.6(3) . . ?
N00G Ni4 Ni3 89.1(2) . . ?
N00G Ni4 O006 83.9(3) . . ?
N00G Ni4 N00F 178.4(3) . . ?
N00H Ni4 Ni3 86.7(2) . . ?
N00H Ni4 O006 175.5(3) . . ?
N00H Ni4 N00F 87.5(3) . . ?
N00H Ni4 N00G 94.0(3) . . ?
O008 Ni2 Ni01 95.81(18) . . ?
N2 Ni2 Ni01 87.6(2) . . ?
N2 Ni2 O008 176.3(3) . . ?
N00H Ni2 Ni01 90.60(19) . . ?
N00H Ni2 O008 85.6(3) . . ?
N00H Ni2 N2 93.1(3) . . ?
N00I Ni2 Ni01 90.1(2) . . ?
N00I Ni2 O008 94.7(3) . . ?
N00I Ni2 N2 86.5(3) . . ?
N00I Ni2 N00H 179.2(3) . . ?
O007 Ni3 Ni4 96.98(19) . . ?
N2 Ni3 Ni4 89.9(2) . . ?
N2 Ni3 O007 84.5(3) . . ?
N1 Ni3 Ni4 91.7(2) . . ?
N1 Ni3 O007 95.7(3) . . ?
N1 Ni3 N2 178.4(3) . . ?
N00D Ni3 Ni4 87.9(2) . . ?
N00D Ni3 O007 174.1(3) . . ?
N00D Ni3 N2 92.3(3) . . ?
N00D Ni3 N1 87.4(3) . . ?
C02A O005 Ni01 128.6(6) . . ?
C01G O006 Ni4 127.3(5) . . ?
C01A O007 Ni3 125.7(5) . . ?
C00Y O008 Ni2 128.7(6) . . ?
C023 O009 C01F 121.3(7) . . ?
Ni3 N2 Ni2 120.8(3) . . ?
C01P N2 Ni2 110.8(5) . . ?
C01P N2 Ni3 109.0(5) . . ?
H2 N2 Ni2 105.5(10) . . ?
H2 N2 Ni3 100.3(10) . . ?
H2 N2 C01P 109.5(11) . . ?
C00X N1 Ni3 113.7(5) . . ?
C010 N1 Ni3 126.1(6) . . ?
C010 N1 C00X 120.1(7) . . ?
C01O O00C C012 120.4(7) . . ?
Ni3 N00D Ni01 119.9(3) . . ?
C00V N00D Ni01 112.7(5) . . ?
C00V N00D Ni3 109.0(5) . . ?
H00D N00D Ni01 100.8(9) . . ?
H00D N00D Ni3 103.4(9) . . ?
H00D N00D C00V 110.0(11) . . ?
C016 N00E Ni01 114.7(5) . . ?
C01Y N00E Ni01 123.8(6) . . ?
C01Y N00E C016 121.5(7) . . ?
C00R N00F Ni4 111.9(5) . . ?
C01X N00F Ni4 124.1(6) . . ?
C01X N00F C00R 123.9(7) . . ?
Ni4 N00G Ni01 121.1(3) . . ?
C015 N00G Ni01 108.6(5) . . ?
C015 N00G Ni4 111.7(5) . . ?
H00G N00G Ni01 103.6(9) . . ?
H00G N00G Ni4 101.4(9) . . ?
H00G N00G C015 109.4(11) . . ?
Ni2 N00H Ni4 119.5(3) . . ?
C017 N00H Ni4 109.2(5) . . ?
C017 N00H Ni2 111.4(5) . . ?
H00H N00H Ni4 103.8(8) . . ?
H00H N00H Ni2 100.4(9) . . ?
H00H N00H C017 111.9(11) . . ?
C00K N00I Ni2 114.0(5) . . ?
C01U N00I Ni2 124.4(6) . . ?
C01U N00I C00K 121.6(8) . . ?
C00Y C00J C00W 119.4(9) . . ?
C01U C00J C00W 118.8(8) . . ?
C01U C00J C00Y 121.8(8) . . ?
C00S C00K N00I 128.1(8) . . ?
C01P C00K N00I 113.1(7) . . ?
C01P C00K C00S 118.7(8) . . ?
C00M C00L H00L 118.5(5) . . ?
C00O C00L H00L 118.5(5) . . ?
C00O C00L C00M 122.9(9) . . ?
C018 C00M C00L 122.9(8) . . ?
C01S C00M C00L 118.1(8) . . ?
C01S C00M C018 119.1(8) . . ?
C016 C00N H00N 121.0(5) . . ?
C019 C00N H00N 121.0(5) . . ?
C019 C00N C016 117.9(8) . . ?
C01Y C00O C00L 119.3(8) . . ?
C02A C00O C00L 118.8(8) . . ?
C02A C00O C01Y 121.8(8) . . ?
C00Q C00P H00P 118.7(5) . . ?
C00Z C00P H00P 118.7(5) . . ?
C00Z C00P C00Q 122.7(8) . . ?
C01D C00Q C00P 124.6(8) . . ?
C01M C00Q C00P 116.2(8) . . ?
C01M C00Q C01D 119.2(8) . . ?
C017 C00R N00F 114.4(7) . . ?
C01J C00R N00F 124.9(8) . . ?
C01J C00R C017 120.7(8) . . ?
H00S C00S C00K 120.3(5) . . ?
C01H C00S C00K 119.5(8) . . ?
C01H C00S H00S 120.3(5) . . ?
C00U C00T H00T 119.2(5) . . ?
C013 C00T H00T 119.2(5) . . ?
C013 C00T C00U 121.6(8) . . ?
C010 C00U C00T 117.3(8) . . ?
C01A C00U C00T 121.3(8) . . ?
C01A C00U C010 121.4(8) . . ?
C00X C00V N00D 117.2(7) . . ?
C01L C00V N00D 122.4(8) . . ?
C01L C00V C00X 120.3(8) . . ?
H00W C00W C00J 117.8(6) . . ?
C027 C00W C00J 124.5(9) . . ?
C027 C00W H00W 117.8(6) . . ?
C00V C00X N1 112.6(7) . . ?
C01I C00X N1 128.6(7) . . ?
C01I C00X C00V 118.7(8) . . ?
C00J C00Y O008 123.5(9) . . ?
C02B C00Y O008 119.8(8) . . ?
C02B C00Y C00J 116.7(8) . . ?
C01G C00Z C00P 121.4(8) . . ?
C01X C00Z C00P 119.7(8) . . ?
C01X C00Z C01G 118.8(8) . . ?
C00U C010 N1 124.8(9) . . ?
H010 C010 N1 117.6(5) . . ?
H010 C010 C00U 117.6(5) . . ?
C01O C011 C013 123.4(8) . . ?
C02E C011 C013 120.6(8) . . ?
C02E C011 C01O 116.0(8) . . ?
C01D C012 O00C 114.3(7) . . ?
C01Q C012 O00C 122.4(8) . . ?
C01Q C012 C01D 123.3(8) . . ?
C011 C013 C00T 121.1(8) . . ?
C01B C013 C00T 117.6(8) . . ?
C01B C013 C011 121.3(8) . . ?
C019 C014 H014 119.9(5) . . ?
C01C C014 H014 119.9(5) . . ?
C01C C014 C019 120.1(8) . . ?
C016 C015 N00G 118.0(8) . . ?
C01C C015 N00G 122.8(7) . . ?
C01C C015 C016 119.1(8) . . ?
C00N C016 N00E 127.0(8) . . ?
C015 C016 N00E 111.3(8) . . ?
C015 C016 C00N 121.6(8) . . ?
C00R C017 N00H 117.0(8) . . ?
C01R C017 N00H 122.0(7) . . ?
C01R C017 C00R 121.0(8) . . ?
C01Z C018 C00M 120.7(9) . . ?
C023 C018 C00M 121.7(9) . . ?
C023 C018 C01Z 117.5(9) . . ?
C014 C019 C00N 121.1(9) . . ?
H019 C019 C00N 119.5(5) . . ?
H019 C019 C014 119.5(5) . . ?
C00U C01A O007 126.1(8) . . ?
C01W C01A O007 117.6(8) . . ?
C01W C01A C00U 116.2(8) . . ?
H01B C01B C013 118.8(5) . . ?
C01W C01B C013 122.4(8) . . ?
C01W C01B H01B 118.8(5) . . ?
C015 C01C C014 119.9(8) . . ?
H01C C01C C014 120.1(5) . . ?
H01C C01C C015 120.1(5) . . ?
C012 C01D C00Q 123.0(8) . . ?
C02L C01D C00Q 121.2(8) . . ?
C02L C01D C012 115.5(8) . . ?
C02G C01E C023 115.0(9) . . ?
C02O C01E C023 122.3(9) . . ?
C02O C01E C02G 122.7(9) . . ?
C026 C01F O009 121.3(9) . . ?
C028 C01F O009 115.1(8) . . ?
C028 C01F C026 123.5(9) . . ?
C00Z C01G O006 125.8(8) . . ?
C01K C01G O006 119.4(8) . . ?
C01K C01G C00Z 114.9(8) . . ?
H01H C01H C00S 119.7(5) . . ?
C01T C01H C00S 120.6(8) . . ?
C01T C01H H01H 119.7(6) . . ?
H01I C01I C00X 119.5(5) . . ?
C02C C01I C00X 121.1(9) . . ?
C02C C01I H01I 119.5(6) . . ?
H01J C01J C00R 121.0(6) . . ?
C02D C01J C00R 118.0(9) . . ?
C02D C01J H01J 121.0(5) . . ?
H01K C01K C01G 118.4(5) . . ?
C01M C01K C01G 123.3(9) . . ?
C01M C01K H01K 118.4(6) . . ?
H01L C01L C00V 119.8(5) . . ?
C01V C01L C00V 120.3(8) . . ?
C01V C01L H01L 119.8(5) . . ?
C01K C01M C00Q 121.6(9) . . ?
H01M C01M C00Q 119.2(5) . . ?
H01M C01M C01K 119.2(6) . . ?
C01P C01N H01N 121.1(5) . . ?
C01T C01N H01N 121.1(5) . . ?
C01T C01N C01P 117.7(8) . . ?
C011 C01O O00C 113.9(8) . . ?
C02F C01O O00C 121.1(8) . . ?
C02F C01O C011 125.0(9) . . ?
C00K C01P N2 115.5(8) . . ?
C01N C01P N2 122.3(7) . . ?
C01N C01P C00K 122.3(8) . . ?
C02I C01Q C012 116.7(9) . . ?
C02J C01Q C012 121.9(8) . . ?
C02J C01Q C02I 121.4(9) . . ?
H01R C01R C017 120.3(5) . . ?
C02H C01R C017 119.3(8) . . ?
C02H C01R H01R 120.3(6) . . ?
H01S C01S C00M 119.6(5) . . ?
C024 C01S C00M 120.8(9) . . ?
C024 C01S H01S 119.6(6) . . ?
C01N C01T C01H 121.1(9) . . ?
H01T C01T C01H 119.5(6) . . ?
H01T C01T C01N 119.5(5) . . ?
C00J C01U N00I 126.8(8) . . ?
H01U C01U N00I 116.6(5) . . ?
H01U C01U C00J 116.6(5) . . ?
H01V C01V C01L 120.5(5) . . ?
C02C C01V C01L 119.0(8) . . ?
C02C C01V H01V 120.5(5) . . ?
C01B C01W C01A 120.9(8) . . ?
H01W C01W C01A 119.6(5) . . ?
H01W C01W C01B 119.6(5) . . ?
C00Z C01X N00F 128.7(8) . . ?
H01X C01X N00F 115.7(5) . . ?
H01X C01X C00Z 115.7(5) . . ?
C00O C01Y N00E 127.9(9) . . ?
H01Y C01Y N00E 116.0(5) . . ?
H01Y C01Y C00O 116.0(5) . . ?
H01Z C01Z C018 119.0(6) . . ?
C025 C01Z C018 121.9(10) . . ?
C025 C01Z H01Z 119.0(6) . . ?
C02I C022 H022 120.3(6) . . ?
C02L C022 H022 120.3(6) . . ?
C02L C022 C02I 119.5(9) . . ?
C018 C023 O009 116.3(8) . . ?
C01E C023 O009 121.0(9) . . ?
C01E C023 C018 122.7(9) . . ?
H024 C024 C01S 119.2(6) . . ?
C02A C024 C01S 121.5(9) . . ?
C02A C024 H024 119.2(5) . . ?
H025 C025 C01Z 120.9(6) . . ?
C02G C025 C01Z 118.2(10) . . ?
C02G C025 H025 120.9(6) . . ?
C02M C026 C01F 117.2(9) . . ?
C02O C026 C01F 122.9(9) . . ?
C02O C026 C02M 119.8(9) . . ?
C028 C027 C00W 123.6(9) . . ?
C02K C027 C00W 114.8(8) . . ?
C02K C027 C028 121.5(9) . . ?
C027 C028 C01F 123.0(9) . . ?
C02S C028 C01F 117.7(9) . . ?
C02S C028 C027 119.3(9) . . ?
C00O C02A O005 121.8(8) . . ?
C024 C02A O005 120.3(9) . . ?
C024 C02A C00O 117.9(8) . . ?
H02B C02B C00Y 119.6(5) . . ?
C02K C02B C00Y 120.9(9) . . ?
C02K C02B H02B 119.6(6) . . ?
C01V C02C C01I 120.5(9) . . ?
H02C C02C C01I 119.7(6) . . ?
H02C C02C C01V 119.7(5) . . ?
H02D C02D C01J 119.1(5) . . ?
C02H C02D C01J 121.8(9) . . ?
C02H C02D H02D 119.1(5) . . ?
H02E C02E C011 119.9(5) . . ?
C02N C02E C011 120.1(9) . . ?
C02N C02E H02E 119.9(6) . . ?
C02J C02F C01O 122.9(8) . . ?
C02R C02F C01O 115.7(9) . . ?
C02R C02F C02J 121.4(9) . . ?
C025 C02G C01E 124.7(10) . . ?
H02G C02G C01E 117.6(6) . . ?
H02G C02G C025 117.6(6) . . ?
C02D C02H C01R 119.2(8) . . ?
H02H C02H C01R 120.4(6) . . ?
H02H C02H C02D 120.4(5) . . ?
C022 C02I C01Q 122.7(9) . . ?
H02I C02I C01Q 118.6(6) . . ?
H02I C02I C022 118.6(6) . . ?
C02F C02J C01Q 110.9(8) . . ?
C02P C02J C01Q 110.6(8) . . ?
C02P C02J C02F 106.4(8) . . ?
C02U C02J C01Q 110.3(8) . . ?
C02U C02J C02F 109.1(8) . . ?
C02U C02J C02P 109.5(9) . . ?
C02B C02K C027 123.7(10) . . ?
H02K C02K C027 118.1(6) . . ?
H02K C02K C02B 118.1(6) . . ?
C022 C02L C01D 122.1(9) . . ?
H02L C02L C01D 119.0(5) . . ?
H02L C02L C022 119.0(6) . . ?
H02M C02M C026 119.2(6) . . ?
C02V C02M C026 121.6(10) . . ?
C02V C02M H02M 119.2(6) . . ?
H02N C02N C02E 118.9(6) . . ?
C02R C02N C02E 122.1(9) . . ?
C02R C02N H02N 118.9(6) . . ?
C026 C02O C01E 110.9(8) . . ?
C02T C02O C01E 110.7(9) . . ?
C02T C02O C026 110.8(9) . . ?
C02X C02O C01E 109.4(9) . . ?
C02X C02O C026 107.9(9) . . ?
C02X C02O C02T 107.0(9) . . ?
H02a C02P C02J 109.5 . . ?
H02f C02P C02J 109.5 . . ?
H02f C02P H02a 109.5 . . ?
H02j C02P C02J 109.5 . . ?
H02j C02P H02a 109.5 . . ?
H02j C02P H02f 109.5 . . ?
C02N C02R C02F 120.8(9) . . ?
H02R C02R C02F 119.6(6) . . ?
H02R C02R C02N 119.6(6) . . ?
H02S C02S C028 119.7(6) . . ?
C02V C02S C028 120.7(11) . . ?
C02V C02S H02S 119.7(7) . . ?
H02o C02T C02O 109.5 . . ?
H02p C02T C02O 109.5 . . ?
H02p C02T H02o 109.5 . . ?
H02q C02T C02O 109.5 . . ?
H02q C02T H02o 109.5 . . ?
H02q C02T H02p 109.5 . . ?
H02t C02U C02J 109.5 . . ?
H02u C02U C02J 109.5 . . ?
H02u C02U H02t 109.5 . . ?
H02v C02U C02J 109.5 . . ?
H02v C02U H02t 109.5 . . ?
H02v C02U H02u 109.5 . . ?
C02S C02V C02M 119.1(11) . . ?
H02w C02V C02M 120.5(6) . . ?
H02w C02V C02S 120.5(7) . . ?
H02x C02X C02O 109.5 . . ?
H02y C02X C02O 109.5 . . ?
H02y C02X H02x 109.5 . . ?
H C02X C02O 109.5 . . ?
H C02X H02x 109.5 . . ?
H C02X H02y 109.5 . . ?
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
Ni01 Ni2 2.8662(19) . ?
Ni01 O005 1.852(6) . ?
Ni01 N00D 1.946(7) . ?
Ni01 N00E 1.871(7) . ?
Ni01 N00G 1.904(7) . ?
Ni4 Ni3 2.886(2) . ?
Ni4 O006 1.864(6) . ?
Ni4 N00F 1.881(7) . ?
Ni4 N00G 1.939(7) . ?
Ni4 N00H 1.907(7) . ?
Ni2 O008 1.849(6) . ?
Ni2 N2 1.866(7) . ?
Ni2 N00H 1.963(7) . ?
Ni2 N00I 1.878(7) . ?
Ni3 O007 1.851(5) . ?
Ni3 N2 1.946(7) . ?
Ni3 N1 1.872(7) . ?
Ni3 N00D 1.906(7) . ?
O005 C02A 1.333(10) . ?
O006 C01G 1.305(10) . ?
O007 C01A 1.308(10) . ?
O008 C00Y 1.289(10) . ?
O009 C01F 1.374(11) . ?
O009 C023 1.371(11) . ?
N2 C01P 1.463(10) . ?
N2 H2 0.998(10) . ?
N1 C00X 1.422(10) . ?
N1 C010 1.306(10) . ?
O00C C012 1.372(10) . ?
O00C C01O 1.408(10) . ?
N00D C00V 1.452(10) . ?
N00D H00D 0.999(10) . ?
N00E C016 1.427(10) . ?
N00E C01Y 1.320(10) . ?
N00F C00R 1.426(10) . ?
N00F C01X 1.317(10) . ?
N00G C015 1.463(10) . ?
N00G H00G 1.000(10) . ?
N00H C017 1.440(10) . ?
N00H H00H 0.993(7) . ?
N00I C00K 1.408(11) . ?
N00I C01U 1.322(11) . ?
C00J C00W 1.403(12) . ?
C00J C00Y 1.431(12) . ?
C00J C01U 1.388(12) . ?
C00K C00S 1.409(11) . ?
C00K C01P 1.384(12) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.381(12) . ?
C00L C00O 1.402(12) . ?
C00M C018 1.508(12) . ?
C00M C01S 1.419(12) . ?
C00N H00N 0.9500 . ?
C00N C016 1.398(12) . ?
C00N C019 1.388(12) . ?
C00O C01Y 1.414(12) . ?
C00O C02A 1.444(12) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.376(11) . ?
C00P C00Z 1.405(11) . ?
C00Q C01D 1.480(12) . ?
C00Q C01M 1.428(12) . ?
C00R C017 1.378(12) . ?
C00R C01J 1.421(11) . ?
C00S H00S 0.9500 . ?
C00S C01H 1.413(12) . ?
C00T H00T 0.9500 . ?
C00T C00U 1.400(11) . ?
C00T C013 1.399(11) . ?
C00U C010 1.431(11) . ?
C00U C01A 1.410(12) . ?
C00V C00X 1.398(11) . ?
C00V C01L 1.397(11) . ?
C00W H00W 0.9500 . ?
C00W C027 1.385(12) . ?
C00X C01I 1.381(11) . ?
C00Y C02B 1.420(13) . ?
C00Z C01G 1.428(11) . ?
C00Z C01X 1.417(11) . ?
C010 H010 0.9500 . ?
C011 C013 1.491(12) . ?
C011 C01O 1.404(12) . ?
C011 C02E 1.402(12) . ?
C012 C01D 1.425(12) . ?
C012 C01Q 1.417(12) . ?
C013 C01B 1.384(12) . ?
C014 H014 0.9500 . ?
C014 C019 1.394(12) . ?
C014 C01C 1.389(12) . ?
C015 C016 1.396(12) . ?
C015 C01C 1.389(12) . ?
C017 C01R 1.393(12) . ?
C018 C01Z 1.379(12) . ?
C018 C023 1.391(13) . ?
C019 H019 0.9500 . ?
C01A C01W 1.439(12) . ?
C01B H01B 0.9500 . ?
C01B C01W 1.384(12) . ?
C01C H01C 0.9500 . ?
C01D C02L 1.402(12) . ?
C01E C023 1.432(13) . ?
C01E C02G 1.384(13) . ?
C01E C02O 1.492(13) . ?
C01F C026 1.389(13) . ?
C01F C028 1.408(12) . ?
C01G C01K 1.409(12) . ?
C01H H01H 0.9500 . ?
C01H C01T 1.378(12) . ?
C01I H01I 0.9500 . ?
C01I C02C 1.363(12) . ?
C01J H01J 0.9500 . ?
C01J C02D 1.396(12) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.372(12) . ?
C01L H01L 0.9500 . ?
C01L C01V 1.366(11) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01P 1.420(12) . ?
C01N C01T 1.396(12) . ?
C01O C02F 1.387(13) . ?
C01Q C02I 1.361(12) . ?
C01Q C02J 1.512(12) . ?
C01R H01R 0.9500 . ?
C01R C02H 1.419(11) . ?
C01S H01S 0.9500 . ?
C01S C024 1.387(12) . ?
C01T H01T 0.9500 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01V C02C 1.412(13) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C01Z C025 1.403(12) . ?
C022 H022 0.9500 . ?
C022 C02I 1.392(13) . ?
C022 C02L 1.383(12) . ?
C024 H024 0.9500 . ?
C024 C02A 1.409(12) . ?
C025 H025 0.9500 . ?
C025 C02G 1.350(13) . ?
C026 C02M 1.402(14) . ?
C026 C02O 1.529(13) . ?
C027 C028 1.491(13) . ?
C027 C02K 1.407(13) . ?
C028 C02S 1.401(14) . ?
C02B H02B 0.9500 . ?
C02B C02K 1.380(12) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02H 1.393(12) . ?
C02E H02E 0.9500 . ?
C02E C02N 1.381(12) . ?
C02F C02J 1.537(12) . ?
C02F C02R 1.413(13) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02J C02P 1.545(14) . ?
C02J C02U 1.530(13) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02M H02M 0.9500 . ?
C02M C02V 1.410(14) . ?
C02N H02N 0.9500 . ?
C02N C02R 1.359(13) . ?
C02O C02T 1.556(14) . ?
C02O C02X 1.570(15) . ?
C02P H02a 0.9800 . ?
C02P H02f 0.9800 . ?
C02P H02j 0.9800 . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C02S C02V 1.411(14) . ?
C02T H02o 0.9800 . ?
C02T H02p 0.9800 . ?
C02T H02q 0.9800 . ?
C02U H02t 0.9800 . ?
C02U H02u 0.9800 . ?
C02U H02v 0.9800 . ?
C02V H02w 0.9500 . ?
C02X H02x 0.9800 . ?
C02X H02y 0.9800 . ?
C02X H 0.9800 . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
N00H H00H 1 1.0000 0.0100 0.0068
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
N2 H2 1 1
N00D H00D 1 1
N00G H00G 1 1
N00H H00H 1 1
H00H Ni4 1 3
H00H Ni4 1 2
H00H Ni2 1 2
H00H C017 1 4
H00D Ni01 1 2
H00D Ni3 1 2
H00D C00V 1 4
H00G Ni01 1 2
H00G Ni4 1 2
H00G C015 1 4
H2 Ni2 1 3
H2 Ni3 1 3
H2 C01P 1 4
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0100 0.9978 0.0028 0.0046
2 0.0100 2.3504 0.0021 0.0038
3 0.0100 2.3437 0.0052 0.0073
4 0.0100 2.0286 0.0026 0.0038
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 -0.149 -0.494 -0.640 1543.8 381.1 ?
