#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:38:09 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302667 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/54/1575408.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_1575408
loop_
_publ_author_name
'Zhang, Kai-Yang'
'Qiu, Zhao-Feng'
'Wang, Fang-Fang'
'Guo, Xiao-Ru'
'Zhao, Yue'
'Cui, Pei-Pei'
'Sun, Wei-Yin'
_publ_section_title
;
 Water-stable Ni(II)-MOFs as ratiometric fluorescent probes for the
 detection of perfluorocarboxylic acids.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13308
_journal_page_last               13316
_journal_paper_doi               10.1039/d5dt01493j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C70 H48 N8 Ni2 O8'
_chemical_formula_sum            'C70 H48 N8 Ni2 O8'
_chemical_formula_weight         1246.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-10
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-06-24 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.854(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.3676(15)
_cell_length_b                   9.3947(5)
_cell_length_c                   26.1032(11)
_cell_measurement_reflns_used    5449
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.27
_cell_volume                     7468.6(6)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_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      193.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29169
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         1.828
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1224 before and 0.0678 after correction.
The Ratio of minimum to maximum transmission is 0.8904.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         13389
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.952
_reflns_number_gt                8309
_reflns_number_total             13389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01493j2.cif
_cod_data_source_block           MOF1
_cod_depositor_comments
'Adding full bibliography for 1575408--1575409.cif.'
_cod_database_code               1575408
_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   0.936
_shelx_estimated_absorpt_t_min   0.936
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.91(2)
 0.09(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 Ni2-N7 \\sim Ni2-N7A
 with sigma of 0.02
 N7-C51 \\sim N7A-C51A
 with sigma of 0.02
 N7-C61 \\sim N7A-C61A
 with sigma of 0.02
 N8-C51 \\sim N8-C51A
 with sigma of 0.02
 N8-C60 \\sim N8-C60A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 Ni2-C51 \\sim Ni2-C51A
 with sigma of 0.04
 Ni2-C61 \\sim Ni2-C61A
 with sigma of 0.04
 N7-N8 \\sim N7A-N8
 with sigma of 0.04
 N7-C60 \\sim N7A-C60A
 with sigma of 0.04
 N8-C61 \\sim N8-C61A
 with sigma of 0.04
 C51-C61 \\sim C51A-C61A
 with sigma of 0.04
4. Restrained planarity
 N7A, C51A, N8, C60A, C61A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
N7 \\sim N8 \\sim C51 \\sim C60 \\sim C61 \\sim N7A \\sim C51A \\sim C60A \\sim
C61A \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
6. Others
 Sof(N7A)=Sof(C51A)=Sof(H51A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=1-FVAR(1)
 Sof(N7)=Sof(C51)=Sof(H51)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C9(H9), C11(H11), C12(H12), C14(H14), C16(H16), C20(H20),
 C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C58(H58), C59(H59),
 C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67), C68(H68),
  C69(H69), C70(H70), C51A(H51A), C60A(H60A), C61A(H61A)
;
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Ni1 Ni 0.64986(3) -0.70303(12) 0.01061(3) 0.0352(3) Uani 1 1 d . . . . .
Ni2 Ni 0.28300(3) 0.31308(13) 0.40168(3) 0.0389(3) Uani 1 1 d D . . . .
O1 O 0.59034(18) 0.2174(7) 0.9579(2) 0.0400(15) Uani 1 1 d . . . . .
O2 O 0.14237(19) 1.7048(8) 0.0838(2) 0.0450(16) Uani 1 1 d . . . . .
O3 O 0.64283(16) 0.3193(8) 0.92957(19) 0.0412(15) Uani 1 1 d . . . . .
O4 O 0.17181(18) 1.5843(7) 0.0289(2) 0.0416(15) Uani 1 1 d . . . . .
O5 O 0.34468(19) 0.3813(7) 0.4537(2) 0.0456(17) Uani 1 1 d . . . . .
O6 O 0.2587(2) 0.5292(7) 0.3929(2) 0.0457(16) Uani 1 1 d . . . . .
O7 O 0.29348(17) 0.2628(7) 0.4812(2) 0.0459(19) Uani 1 1 d . . . . .
O8 O 0.2816(2) 0.4167(8) 0.3314(2) 0.0501(17) Uani 1 1 d . . . . .
N1 N 0.2827(2) -0.1103(8) 0.0701(3) 0.0373(18) Uani 1 1 d . . . . .
N2 N 0.7207(2) -0.2648(8) 0.3818(2) 0.0387(18) Uani 1 1 d . . . . .
N3 N 0.6497(2) -0.2904(9) 0.3465(3) 0.046(2) Uani 1 1 d . . . . .
N4 N 0.6191(2) -0.5214(8) 0.0181(3) 0.0390(18) Uani 1 1 d . . . . .
N5 N 0.5744(2) -0.3820(8) 0.0487(3) 0.0402(18) Uani 1 1 d . . . . .
N6 N 0.2116(2) -0.1297(8) 0.0358(3) 0.0380(18) Uani 1 1 d . . . . .
N7 N 0.3145(9) 0.1331(18) 0.3876(9) 0.044(3) Uani 0.63(5) 1 d D U P A 1
N8 N 0.3574(2) -0.0072(9) 0.3533(3) 0.0506(19) Uani 1 1 d D U . . .
C1 C 0.6858(2) -0.2081(12) 0.3505(3) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.685848 -0.119734 0.332825 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6074(3) -0.2636(10) 0.3170(3) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.3273(3) -0.1460(10) 0.0963(3) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.4436(3) -0.1449(11) 0.2637(3) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.3761(3) 0.2258(10) 0.6338(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.366756 0.172635 0.660086 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4743(2) -0.1979(11) 0.2314(3) 0.0318(17) Uani 1 1 d . . . . .
C7 C 0.1631(3) 1.4663(11) 0.1063(3) 0.042(2) Uani 1 1 d . . . . .
C8 C 0.4901(3) -0.2617(11) 0.1460(3) 0.039(2) Uani 1 1 d . . . . .
C9 C 0.4850(3) -0.3923(11) 0.1204(3) 0.050(3) Uani 1 1 d . . . . .
H9 H 0.462556 -0.456014 0.124417 0.060 Uiso 1 1 calc R U . . .
C10 C 0.5746(2) 0.2771(11) 0.8657(3) 0.040(2) Uani 1 1 d . . . . .
C11 C 0.5047(3) 0.2310(12) 0.8076(3) 0.051(3) Uani 1 1 d . . . . .
H11 H 0.476142 0.191376 0.802063 0.062 Uiso 1 1 calc R U . . .
C12 C 0.2475(2) -0.1993(12) 0.0612(3) 0.0379(19) Uani 1 1 d . . . . .
H12 H 0.248303 -0.296462 0.071441 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1583(3) 1.5920(10) 0.0707(3) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.3607(3) -0.0847(10) 0.0790(3) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.354279 -0.024177 0.049016 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5204(2) -0.2209(10) 0.2611(3) 0.034(2) Uani 1 1 d . . . . .
C16 C 0.3483(3) 0.2395(10) 0.5850(3) 0.047(2) Uani 1 1 d . . . . .
H16 H 0.319474 0.201133 0.578877 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4171(3) 0.2866(12) 0.6459(3) 0.046(2) Uani 1 1 d . . . . .
C18 C 0.5167(3) 0.2983(12) 0.7667(3) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.5446(3) -0.3365(11) 0.0809(3) 0.042(2) Uani 1 1 d . . . . .
C20 C 0.5960(3) -0.5057(10) 0.0543(3) 0.042(2) Uani 1 1 d . . . . .
H20 H 0.594994 -0.573970 0.080862 0.050 Uiso 1 1 calc R U . . .
C21 C 0.4473(3) 0.2699(11) 0.6974(3) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.435431 0.224409 0.723465 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1745(3) 1.3385(12) 0.0883(3) 0.050(3) Uani 1 1 d . . . . .
H22 H 0.177629 1.331171 0.053117 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5416(3) -0.3503(10) 0.2570(3) 0.043(2) Uani 1 1 d . . . . .
H23 H 0.526441 -0.425252 0.235791 0.052 Uiso 1 1 calc R U . . .
C24 C 0.2499(3) 0.6450(11) 0.3094(3) 0.047(3) Uani 1 1 d . . . . .
C25 C 0.6050(3) 0.2723(11) 0.9201(3) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.5847(3) -0.3675(11) 0.2842(3) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.599226 -0.453992 0.280184 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4135(2) -0.2029(12) 0.1503(3) 0.0336(19) Uani 1 1 d . . . . .
C28 C 0.4042(3) -0.1105(10) 0.1053(3) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.427519 -0.067152 0.093521 0.050 Uiso 1 1 calc R U . . .
C29 C 0.3350(3) -0.2369(11) 0.1391(3) 0.052(3) Uani 1 1 d . . . . .
H29 H 0.311313 -0.280297 0.150155 0.062 Uiso 1 1 calc R U . . .
C30 C 0.1553(3) 1.4737(12) 0.1550(4) 0.056(3) Uani 1 1 d . . . . .
H30 H 0.145965 1.561345 0.166860 0.067 Uiso 1 1 calc R U . . .
C31 C 0.5332(3) 0.2194(11) 0.8567(3) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.524147 0.171347 0.884329 0.058 Uiso 1 1 calc R U . . .
C32 C 0.4201(3) -0.0205(11) 0.2511(4) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.423628 0.034866 0.221917 0.059 Uiso 1 1 calc R U . . .
C33 C 0.4598(2) -0.2180(11) 0.1791(3) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.3611(3) 0.3080(13) 0.5442(3) 0.047(2) Uani 1 1 d . . . . .
C35 C 0.5827(3) -0.3147(11) 0.0050(4) 0.051(3) Uani 1 1 d . . . . .
H35 H 0.571426 -0.226016 -0.009682 0.062 Uiso 1 1 calc R U . . .
C36 C 0.5135(3) -0.4291(11) 0.0885(4) 0.052(3) Uani 1 1 d . . . . .
H36 H 0.510918 -0.519831 0.072011 0.062 Uiso 1 1 calc R U . . .
C37 C 0.3863(3) -0.0520(11) 0.3230(3) 0.043(2) Uani 1 1 d . U . . .
C38 C 0.5501(3) -0.2109(12) 0.1060(3) 0.047(2) Uani 1 1 d . . . . .
H38 H 0.573231 -0.149757 0.102008 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3918(3) 0.0232(11) 0.2800(3) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.375376 0.108024 0.270158 0.059 Uiso 1 1 calc R U . . .
C40 C 0.5876(3) -0.1351(12) 0.3223(4) 0.054(3) Uani 1 1 d . . . . .
H40 H 0.602834 -0.061456 0.344149 0.065 Uiso 1 1 calc R U . . .
C41 C 0.4881(3) 0.3087(13) 0.7127(3) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.500934 0.348043 0.686468 0.057 Uiso 1 1 calc R U . . .
C42 C 0.5880(3) 0.3421(12) 0.8250(3) 0.049(3) Uani 1 1 d . . . . .
H42 H 0.616865 0.380193 0.831005 0.059 Uiso 1 1 calc R U . . .
C43 C 0.2358(4) 0.7740(11) 0.3274(3) 0.065(3) Uani 1 1 d . . . . .
H43 H 0.235016 0.785198 0.363366 0.078 Uiso 1 1 calc R U . . .
C44 C 0.3313(2) 0.3177(12) 0.4908(3) 0.043(2) Uani 1 1 d . . . . .
C45 C 0.1814(3) 1.2210(11) 0.1202(3) 0.051(3) Uani 1 1 d . . . . .
H45 H 0.190603 1.134736 0.107142 0.062 Uiso 1 1 calc R U . . .
C46 C 0.2254(3) 0.0056(11) 0.0278(3) 0.043(2) Uani 1 1 d . . . . .
H46 H 0.206918 0.079482 0.010152 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2030(4) 0.9844(13) 0.2012(4) 0.069(3) Uani 1 1 d . . . . .
H47 H 0.204261 0.965563 0.165868 0.083 Uiso 1 1 calc R U . . .
C48 C 0.6097(3) -0.4009(11) -0.0117(3) 0.047(2) Uani 1 1 d . . . . .
H48 H 0.621355 -0.381117 -0.041376 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2690(3) 0.0187(11) 0.0485(4) 0.047(2) Uani 1 1 d . . . . .
H49 H 0.286481 0.101007 0.048040 0.057 Uiso 1 1 calc R U . . .
C50 C 0.5601(3) 0.3525(11) 0.7758(3) 0.047(3) Uani 1 1 d . . . . .
H50 H 0.569864 0.396112 0.747819 0.056 Uiso 1 1 calc R U . . .
C51 C 0.3330(7) 0.113(2) 0.3481(8) 0.046(3) Uani 0.63(5) 1 d D U P A 1
H51 H 0.329523 0.175418 0.318840 0.055 Uiso 0.63(5) 1 calc R U P A 1
C52 C 0.7068(3) -0.3869(12) 0.4009(3) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.724648 -0.449326 0.425696 0.064 Uiso 1 1 calc R U . . .
C53 C 0.4395(3) -0.2176(12) 0.3073(3) 0.057(3) Uani 1 1 d . . . . .
H53 H 0.456571 -0.300998 0.317512 0.068 Uiso 1 1 calc R U . . .
C54 C 0.1873(4) 1.1098(12) 0.2095(4) 0.063(3) Uani 1 1 d . . . . .
H54 H 0.183309 1.127042 0.243936 0.076 Uiso 1 1 calc R U . . .
C55 C 0.2185(4) 0.8708(13) 0.2387(4) 0.063(3) Uani 1 1 d . . . . .
C56 C 0.5233(3) -0.1696(12) 0.1369(3) 0.046(2) Uani 1 1 d . . . . .
H56 H 0.526817 -0.077853 0.152640 0.056 Uiso 1 1 calc R U . . .
C57 C 0.2638(3) 0.5269(12) 0.3469(4) 0.050(3) Uani 1 1 d . . . . .
C58 C 0.3791(3) -0.2637(11) 0.1661(3) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.385012 -0.325332 0.195805 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6634(3) -0.4051(13) 0.3789(4) 0.059(3) Uani 1 1 d . . . . .
H59 H 0.645732 -0.482642 0.384846 0.071 Uiso 1 1 calc R U . . .
C60 C 0.3524(9) -0.071(2) 0.4005(8) 0.048(4) Uani 0.63(5) 1 d D U P A 1
H60 H 0.365431 -0.156874 0.415679 0.058 Uiso 0.63(5) 1 calc R U P A 1
C61 C 0.3258(9) 0.014(2) 0.4197(9) 0.045(3) Uani 0.63(5) 1 d D U P A 1
H61 H 0.316041 -0.003718 0.450892 0.054 Uiso 0.63(5) 1 calc R U P A 1
C62 C 0.1753(3) 1.2247(12) 0.1716(4) 0.056(3) Uani 1 1 d . . . . .
C63 C 0.5429(3) -0.1176(11) 0.2931(4) 0.057(3) Uani 1 1 d . . . . .
H63 H 0.528397 -0.030383 0.296274 0.069 Uiso 1 1 calc R U . . .
C64 C 0.1607(4) 1.3554(12) 0.1881(4) 0.063(3) Uani 1 1 d . . . . .
H64 H 0.154544 1.362619 0.221955 0.076 Uiso 1 1 calc R U . . .
C65 C 0.4036(3) 0.3681(12) 0.5541(4) 0.057(3) Uani 1 1 d . . . . .
H65 H 0.413247 0.415317 0.526685 0.068 Uiso 1 1 calc R U . . .
C66 C 0.2231(4) 0.8835(13) 0.2920(4) 0.083(4) Uani 1 1 d . . . . .
H66 H 0.217143 0.973481 0.305424 0.100 Uiso 1 1 calc R U . . .
C67 C 0.4112(3) -0.1729(13) 0.3371(4) 0.064(3) Uani 1 1 d . . . . .
H67 H 0.408766 -0.225610 0.367338 0.077 Uiso 1 1 calc R U . . .
C68 C 0.2463(4) 0.6308(13) 0.2566(4) 0.068(3) Uani 1 1 d . . . . .
H68 H 0.254969 0.544163 0.243356 0.082 Uiso 1 1 calc R U . . .
C69 C 0.2297(4) 0.7437(14) 0.2209(5) 0.081(4) Uani 1 1 d . . . . .
H69 H 0.226311 0.729705 0.184110 0.097 Uiso 1 1 calc R U . . .
C70 C 0.4312(3) 0.3574(13) 0.6045(4) 0.062(3) Uani 1 1 d . . . . .
H70 H 0.459816 0.397756 0.611347 0.075 Uiso 1 1 calc R U . . .
N7A N 0.3111(14) 0.133(3) 0.3828(16) 0.045(4) Uani 0.37(5) 1 d D U P A 2
C51A C 0.3385(11) 0.123(3) 0.3518(13) 0.045(4) Uani 0.37(5) 1 d D U P A 2
H51A H 0.344323 0.199024 0.330615 0.053 Uiso 0.37(5) 1 calc R U P A 2
C60A C 0.3379(13) -0.089(3) 0.3861(15) 0.048(4) Uani 0.37(5) 1 d D U P A 2
H60A H 0.342138 -0.187470 0.393413 0.057 Uiso 0.37(5) 1 calc R U P A 2
C61A C 0.3125(13) -0.002(3) 0.4051(16) 0.045(4) Uani 0.37(5) 1 d D U P A 2
H61A H 0.296966 -0.027799 0.430778 0.054 Uiso 0.37(5) 1 calc R U P A 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'
N N 0.0061 0.0033 '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'
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
O1 Ni1 C13 94.6(2) 1_544 3_525 ?
O1 Ni1 C25 31.7(2) 1_544 1_544 ?
O2 Ni1 O1 99.4(2) 3_525 1_544 ?
O2 Ni1 C13 30.7(3) 3_525 3_525 ?
O2 Ni1 C25 130.9(3) 3_525 1_544 ?
O3 Ni1 O1 61.6(2) 1_544 1_544 ?
O3 Ni1 O2 158.5(3) 1_544 3_525 ?
O3 Ni1 O4 105.8(2) 1_544 3_525 ?
O3 Ni1 C13 134.1(3) 1_544 3_525 ?
O3 Ni1 C25 30.2(2) 1_544 1_544 ?
O4 Ni1 O1 90.1(2) 3_525 1_544 ?
O4 Ni1 O2 61.5(2) 3_525 3_525 ?
O4 Ni1 C13 30.9(2) 3_525 3_525 ?
O4 Ni1 C25 102.0(3) 3_525 1_544 ?
N4 Ni1 O1 89.7(2) . 1_544 ?
N4 Ni1 O2 95.7(3) . 3_525 ?
N4 Ni1 O3 94.4(3) . 1_544 ?
N4 Ni1 O4 156.8(3) . 3_525 ?
N4 Ni1 N6 97.2(3) . 3_545 ?
N4 Ni1 C13 126.1(3) . 3_525 ?
N4 Ni1 C25 89.8(3) . 1_544 ?
N6 Ni1 O1 160.1(2) 3_545 1_544 ?
N6 Ni1 O2 98.5(3) 3_545 3_525 ?
N6 Ni1 O3 99.0(2) 3_545 1_544 ?
N6 Ni1 O4 90.8(3) 3_545 3_525 ?
N6 Ni1 C13 96.4(3) 3_545 3_525 ?
N6 Ni1 C25 129.2(3) 3_545 1_544 ?
C25 Ni1 C13 119.3(3) 1_544 3_525 ?
O6 Ni2 O5 91.6(2) . . ?
O7 Ni2 O5 62.6(2) . . ?
O7 Ni2 O6 106.7(2) . . ?
O8 Ni2 O5 104.0(2) . . ?
O8 Ni2 O6 62.1(2) . . ?
O8 Ni2 O7 163.4(3) . . ?
N2 Ni2 O5 157.1(2) 3_455 . ?
N2 Ni2 O6 91.0(3) 3_455 . ?
N2 Ni2 O7 94.9(2) 3_455 . ?
N2 Ni2 O8 97.4(3) 3_455 . ?
N2 Ni2 N7 97.6(8) 3_455 . ?
N7 Ni2 O5 87.7(9) . . ?
N7 Ni2 O6 159.2(6) . . ?
N7 Ni2 O7 91.4(6) . . ?
N7 Ni2 O8 98.0(6) . . ?
N7A Ni2 O5 91.4(14) . . ?
N7A Ni2 O6 157.4(9) . . ?
N7A Ni2 O7 94.5(11) . . ?
N7A Ni2 O8 95.5(10) . . ?
C25 O1 Ni1 86.4(5) . 1_566 ?
C13 O2 Ni1 87.8(5) . 3_475 ?
C25 O3 Ni1 91.7(5) . 1_566 ?
C13 O4 Ni1 89.0(6) . 3_475 ?
C44 O5 Ni2 86.1(5) . . ?
C57 O6 Ni2 87.9(6) . . ?
C44 O7 Ni2 91.3(5) . . ?
C57 O8 Ni2 91.1(6) . . ?
C12 N1 C3 126.5(8) . . ?
C12 N1 C49 108.1(7) . . ?
C49 N1 C3 125.3(7) . . ?
C1 N2 Ni2 128.3(7) . 3_545 ?
C1 N2 C52 106.1(7) . . ?
C52 N2 Ni2 125.5(6) . 3_545 ?
C1 N3 C2 127.6(8) . . ?
C1 N3 C59 105.6(8) . . ?
C59 N3 C2 126.8(9) . . ?
C20 N4 Ni1 121.6(6) . . ?
C20 N4 C48 103.5(8) . . ?
C48 N4 Ni1 134.2(6) . . ?
C20 N5 C19 124.7(8) . . ?
C20 N5 C35 107.3(7) . . ?
C35 N5 C19 127.8(8) . . ?
C12 N6 Ni1 128.8(7) . 3_455 ?
C12 N6 C46 105.7(7) . . ?
C46 N6 Ni1 125.5(6) . 3_455 ?
C51 N7 Ni2 126.1(12) . . ?
C51 N7 C61 105.0(12) . . ?
C61 N7 Ni2 128.5(12) . . ?
C37 N8 C60 126.0(10) . . ?
C51 N8 C37 128.4(11) . . ?
C51 N8 C60 105.2(11) . . ?
C51A N8 C37 126.4(15) . . ?
C51A N8 C60A 105.0(17) . . ?
C60A N8 C37 128.2(13) . . ?
N2 C1 N3 111.9(9) . . ?
N2 C1 H1 124.0 . . ?
N3 C1 H1 124.0 . . ?
C26 C2 N3 120.0(9) . . ?
C40 C2 N3 119.9(8) . . ?
C40 C2 C26 120.1(8) . . ?
C14 C3 N1 118.6(7) . . ?
C14 C3 C29 122.1(7) . . ?
C29 C3 N1 119.2(7) . . ?
C32 C4 C6 121.5(8) . . ?
C53 C4 C6 120.2(9) . . ?
C53 C4 C32 118.3(8) . . ?
C16 C5 H5 119.0 . . ?
C16 C5 C17 121.9(9) . . ?
C17 C5 H5 119.0 . . ?
C15 C6 C4 115.4(6) . . ?
C33 C6 C4 120.5(6) . . ?
C33 C6 C15 124.0(7) . . ?
C22 C7 C13 118.6(8) . . ?
C30 C7 C13 122.1(9) . . ?
C30 C7 C22 119.2(9) . . ?
C9 C8 C33 120.5(8) . . ?
C9 C8 C56 117.6(8) . . ?
C56 C8 C33 121.7(9) . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C36 119.2(9) . . ?
C36 C9 H9 120.4 . . ?
C31 C10 C25 120.4(8) . . ?
C42 C10 C25 119.9(8) . . ?
C42 C10 C31 119.7(7) . . ?
C18 C11 H11 119.2 . . ?
C18 C11 C31 121.6(9) . . ?
C31 C11 H11 119.2 . . ?
N1 C12 H12 125.1 . . ?
N6 C12 N1 109.8(9) . . ?
N6 C12 H12 125.1 . . ?
O2 C13 Ni1 61.5(5) . 3_475 ?
O2 C13 O4 121.5(8) . . ?
O2 C13 C7 119.2(8) . . ?
O4 C13 Ni1 60.1(5) . 3_475 ?
O4 C13 C7 119.3(9) . . ?
C7 C13 Ni1 179.0(7) . 3_475 ?
C3 C14 H14 119.9 . . ?
C3 C14 C28 120.2(8) . . ?
C28 C14 H14 119.9 . . ?
C23 C15 C6 120.5(8) . . ?
C63 C15 C6 120.9(9) . . ?
C63 C15 C23 118.6(8) . . ?
C5 C16 H16 119.3 . . ?
C5 C16 C34 121.5(9) . . ?
C34 C16 H16 119.3 . . ?
C5 C17 C21 122.2(9) . . ?
C5 C17 C70 117.6(7) . . ?
C70 C17 C21 120.0(8) . . ?
C11 C18 C41 123.7(8) . . ?
C11 C18 C50 117.8(7) . . ?
C50 C18 C41 118.4(8) . . ?
C36 C19 N5 118.6(9) . . ?
C38 C19 N5 120.9(8) . . ?
C38 C19 C36 120.3(8) . . ?
N4 C20 N5 111.5(8) . . ?
N4 C20 H20 124.2 . . ?
N5 C20 H20 124.2 . . ?
C17 C21 H21 115.6 . . ?
C41 C21 C17 128.9(9) . . ?
C41 C21 H21 115.6 . . ?
C7 C22 H22 119.4 . . ?
C7 C22 C45 121.1(8) . . ?
C45 C22 H22 119.4 . . ?
C15 C23 H23 120.4 . . ?
C26 C23 C15 119.2(8) . . ?
C26 C23 H23 120.4 . . ?
C43 C24 C57 119.6(8) . . ?
C68 C24 C43 117.7(9) . . ?
C68 C24 C57 122.5(10) . . ?
O1 C25 Ni1 62.0(4) . 1_566 ?
O1 C25 C10 118.1(8) . . ?
O3 C25 Ni1 58.1(4) . 1_566 ?
O3 C25 O1 119.5(7) . . ?
O3 C25 C10 122.5(8) . . ?
C10 C25 Ni1 171.9(7) . 1_566 ?
C2 C26 H26 118.8 . . ?
C23 C26 C2 122.4(9) . . ?
C23 C26 H26 118.8 . . ?
C28 C27 C33 117.3(8) . . ?
C58 C27 C28 118.7(7) . . ?
C58 C27 C33 123.8(8) . . ?
C14 C28 C27 119.4(8) . . ?
C14 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C3 C29 H29 120.9 . . ?
C3 C29 C58 118.1(8) . . ?
C58 C29 H29 120.9 . . ?
C7 C30 H30 119.3 . . ?
C7 C30 C64 121.3(10) . . ?
C64 C30 H30 119.3 . . ?
C10 C31 C11 120.1(9) . . ?
C10 C31 H31 119.9 . . ?
C11 C31 H31 119.9 . . ?
C4 C32 H32 119.8 . . ?
C39 C32 C4 120.4(9) . . ?
C39 C32 H32 119.8 . . ?
C6 C33 C8 121.4(6) . . ?
C6 C33 C27 123.8(6) . . ?
C27 C33 C8 114.7(6) . . ?
C16 C34 C44 121.1(8) . . ?
C16 C34 C65 118.8(7) . . ?
C65 C34 C44 120.1(8) . . ?
N5 C35 H35 127.6 . . ?
C48 C35 N5 104.8(9) . . ?
C48 C35 H35 127.6 . . ?
C9 C36 H36 119.6 . . ?
C19 C36 C9 120.8(9) . . ?
C19 C36 H36 119.6 . . ?
C39 C37 N8 122.1(9) . . ?
C39 C37 C67 118.0(8) . . ?
C67 C37 N8 119.9(8) . . ?
C19 C38 H38 119.4 . . ?
C19 C38 C56 121.2(9) . . ?
C56 C38 H38 119.4 . . ?
C32 C39 C37 121.7(9) . . ?
C32 C39 H39 119.2 . . ?
C37 C39 H39 119.2 . . ?
C2 C40 H40 121.5 . . ?
C2 C40 C63 117.0(9) . . ?
C63 C40 H40 121.5 . . ?
C18 C41 H41 116.5 . . ?
C21 C41 C18 127.1(8) . . ?
C21 C41 H41 116.5 . . ?
C10 C42 H42 119.7 . . ?
C50 C42 C10 120.6(8) . . ?
C50 C42 H42 119.7 . . ?
C24 C43 H43 120.6 . . ?
C66 C43 C24 118.9(9) . . ?
C66 C43 H43 120.6 . . ?
O5 C44 C34 119.3(8) . . ?
O7 C44 O5 119.9(7) . . ?
O7 C44 C34 120.8(8) . . ?
C22 C45 H45 119.2 . . ?
C22 C45 C62 121.6(10) . . ?
C62 C45 H45 119.2 . . ?
N6 C46 H46 124.8 . . ?
C49 C46 N6 110.4(8) . . ?
C49 C46 H46 124.8 . . ?
C54 C47 H47 115.6 . . ?
C54 C47 C55 128.8(10) . . ?
C55 C47 H47 115.6 . . ?
N4 C48 H48 123.6 . . ?
C35 C48 N4 112.8(9) . . ?
C35 C48 H48 123.6 . . ?
N1 C49 H49 127.0 . . ?
C46 C49 N1 106.0(8) . . ?
C46 C49 H49 127.0 . . ?
C18 C50 H50 119.9 . . ?
C42 C50 C18 120.2(8) . . ?
C42 C50 H50 119.9 . . ?
N7 C51 N8 112.9(14) . . ?
N7 C51 H51 123.5 . . ?
N8 C51 H51 123.5 . . ?
N2 C52 H52 125.4 . . ?
C59 C52 N2 109.1(9) . . ?
C59 C52 H52 125.4 . . ?
C4 C53 H53 119.3 . . ?
C4 C53 C67 121.4(10) . . ?
C67 C53 H53 119.3 . . ?
C47 C54 H54 116.6 . . ?
C47 C54 C62 126.9(9) . . ?
C62 C54 H54 116.6 . . ?
C66 C55 C47 123.9(11) . . ?
C69 C55 C47 119.3(10) . . ?
C69 C55 C66 116.8(11) . . ?
C8 C56 H56 119.6 . . ?
C38 C56 C8 120.7(10) . . ?
C38 C56 H56 119.6 . . ?
O6 C57 O8 118.7(9) . . ?
O6 C57 C24 122.6(9) . . ?
O8 C57 C24 118.7(9) . . ?
C27 C58 C29 121.5(8) . . ?
C27 C58 H58 119.3 . . ?
C29 C58 H58 119.3 . . ?
N3 C59 H59 126.4 . . ?
C52 C59 N3 107.2(10) . . ?
C52 C59 H59 126.4 . . ?
N8 C60 H60 126.7 . . ?
C61 C60 N8 106.6(13) . . ?
C61 C60 H60 126.7 . . ?
N7 C61 H61 124.9 . . ?
C60 C61 N7 110.2(12) . . ?
C60 C61 H61 124.9 . . ?
C45 C62 C54 124.2(10) . . ?
C45 C62 C64 116.3(9) . . ?
C64 C62 C54 119.2(9) . . ?
C15 C63 C40 122.7(9) . . ?
C15 C63 H63 118.7 . . ?
C40 C63 H63 118.7 . . ?
C30 C64 C62 120.2(9) . . ?
C30 C64 H64 119.9 . . ?
C62 C64 H64 119.9 . . ?
C34 C65 H65 120.4 . . ?
C70 C65 C34 119.2(9) . . ?
C70 C65 H65 120.4 . . ?
C43 C66 H66 118.0 . . ?
C55 C66 C43 124.1(11) . . ?
C55 C66 H66 118.0 . . ?
C37 C67 C53 120.0(9) . . ?
C37 C67 H67 120.0 . . ?
C53 C67 H67 120.0 . . ?
C24 C68 H68 119.4 . . ?
C24 C68 C69 121.2(11) . . ?
C69 C68 H68 119.4 . . ?
C55 C69 C68 121.0(11) . . ?
C55 C69 H69 119.5 . . ?
C68 C69 H69 119.5 . . ?
C17 C70 H70 119.6 . . ?
C65 C70 C17 120.9(9) . . ?
C65 C70 H70 119.6 . . ?
C51A N7A Ni2 126.5(19) . . ?
C51A N7A C61A 103.7(17) . . ?
C61A N7A Ni2 129.1(19) . . ?
N8 C51A H51A 123.5 . . ?
N7A C51A N8 113(2) . . ?
N7A C51A H51A 123.5 . . ?
N8 C60A H60A 126.8 . . ?
C61A C60A N8 106(2) . . ?
C61A C60A H60A 126.8 . . ?
N7A C61A H61A 124.3 . . ?
C60A C61A N7A 111.5(19) . . ?
C60A C61A H61A 124.3 . . ?
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
Ni1 O1 2.170(5) 1_544 ?
Ni1 O2 2.161(6) 3_525 ?
Ni1 O3 2.084(5) 1_544 ?
Ni1 O4 2.130(6) 3_525 ?
Ni1 N4 1.993(8) . ?
Ni1 N6 2.012(7) 3_545 ?
Ni1 C13 2.457(9) 3_525 ?
Ni1 C25 2.454(8) 1_544 ?
Ni2 O5 2.176(6) . ?
Ni2 O6 2.162(6) . ?
Ni2 O7 2.076(5) . ?
Ni2 O8 2.068(6) . ?
Ni2 N2 2.035(7) 3_455 ?
Ni2 N7 2.035(12) . ?
Ni2 N7A 2.027(17) . ?
O1 C25 1.291(10) . ?
O2 C13 1.254(11) . ?
O3 C25 1.234(10) . ?
O4 C13 1.261(9) . ?
O5 C44 1.290(10) . ?
O6 C57 1.249(10) . ?
O7 C44 1.263(10) . ?
O8 C57 1.286(11) . ?
N1 C3 1.442(9) . ?
N1 C12 1.362(11) . ?
N1 C49 1.363(11) . ?
N2 C1 1.311(10) . ?
N2 C52 1.364(12) . ?
N3 C1 1.354(11) . ?
N3 C2 1.387(11) . ?
N3 C59 1.374(13) . ?
N4 C20 1.330(10) . ?
N4 C48 1.366(12) . ?
N5 C19 1.462(10) . ?
N5 C20 1.335(11) . ?
N5 C35 1.382(11) . ?
N6 C12 1.331(10) . ?
N6 C46 1.376(11) . ?
N7 C51 1.313(15) . ?
N7 C61 1.390(16) . ?
N8 C37 1.403(11) . ?
N8 C51 1.349(15) . ?
N8 C60 1.411(15) . ?
N8 C51A 1.35(2) . ?
N8 C60A 1.40(2) . ?
C1 H1 0.9500 . ?
C2 C26 1.381(12) . ?
C2 C40 1.380(13) . ?
C3 C14 1.363(11) . ?
C3 C29 1.380(11) . ?
C4 C6 1.508(11) . ?
C4 C32 1.379(13) . ?
C4 C53 1.360(12) . ?
C5 H5 0.9500 . ?
C5 C16 1.367(10) . ?
C5 C17 1.375(12) . ?
C6 C15 1.483(9) . ?
C6 C33 1.344(9) . ?
C7 C13 1.488(12) . ?
C7 C22 1.366(13) . ?
C7 C30 1.354(12) . ?
C8 C9 1.388(13) . ?
C8 C33 1.488(10) . ?
C8 C56 1.417(12) . ?
C9 H9 0.9500 . ?
C9 C36 1.400(12) . ?
C10 C25 1.511(10) . ?
C10 C31 1.376(12) . ?
C10 C42 1.375(12) . ?
C11 H11 0.9500 . ?
C11 C18 1.369(13) . ?
C11 C31 1.379(11) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C14 C28 1.395(11) . ?
C15 C23 1.402(12) . ?
C15 C63 1.362(12) . ?
C16 H16 0.9500 . ?
C16 C34 1.383(12) . ?
C17 C21 1.456(10) . ?
C17 C70 1.426(13) . ?
C18 C41 1.482(10) . ?
C18 C50 1.419(12) . ?
C19 C36 1.358(13) . ?
C19 C38 1.340(13) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C41 1.298(11) . ?
C22 H22 0.9500 . ?
C22 C45 1.368(13) . ?
C23 H23 0.9500 . ?
C23 C26 1.376(11) . ?
C24 C43 1.409(13) . ?
C24 C57 1.474(13) . ?
C24 C68 1.362(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.433(11) . ?
C27 C33 1.476(9) . ?
C27 C58 1.367(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C58 1.419(11) . ?
C30 H30 0.9500 . ?
C30 C64 1.394(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C39 1.359(12) . ?
C34 C44 1.485(10) . ?
C34 C65 1.413(12) . ?
C35 H35 0.9500 . ?
C35 C48 1.319(13) . ?
C36 H36 0.9500 . ?
C37 C39 1.372(12) . ?
C37 C67 1.377(14) . ?
C38 H38 0.9500 . ?
C38 C56 1.353(11) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C63 1.436(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C50 1.374(11) . ?
C43 H43 0.9500 . ?
C43 C66 1.376(13) . ?
C45 H45 0.9500 . ?
C45 C62 1.400(12) . ?
C46 H46 0.9500 . ?
C46 C49 1.349(11) . ?
C47 H47 0.9500 . ?
C47 C54 1.315(14) . ?
C47 C55 1.451(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C59 1.355(12) . ?
C53 H53 0.9500 . ?
C53 C67 1.379(12) . ?
C54 H54 0.9500 . ?
C54 C62 1.451(13) . ?
C55 C66 1.371(13) . ?
C55 C69 1.356(15) . ?
C56 H56 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.337(16) . ?
C61 H61 0.9500 . ?
C62 C64 1.414(14) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C65 C70 1.396(12) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.426(14) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
N7A C51A 1.31(2) . ?
N7A C61A 1.39(2) . ?
C51A H51A 0.9500 . ?
C60A H60A 0.9500 . ?
C60A C61A 1.32(2) . ?
C61A H61A 0.9500 . ?
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
Ni1 O1 C25 O3 8.7(9) 1_566 . . . ?
Ni1 O1 C25 C10 -170.8(8) 1_566 . . . ?
Ni1 O2 C13 O4 3.4(8) 3_475 . . . ?
Ni1 O2 C13 C7 -179.2(7) 3_475 . . . ?
Ni1 O3 C25 O1 -9.1(9) 1_566 . . . ?
Ni1 O3 C25 C10 170.4(9) 1_566 . . . ?
Ni1 O4 C13 O2 -3.4(8) 3_475 . . . ?
Ni1 O4 C13 C7 179.2(7) 3_475 . . . ?
Ni1 N4 C20 N5 -173.3(5) . . . . ?
Ni1 N4 C48 C35 170.6(7) . . . . ?
Ni1 N6 C12 N1 179.0(5) 3_455 . . . ?
Ni1 N6 C46 C49 -178.3(6) 3_455 . . . ?
Ni2 O5 C44 O7 -3.9(9) . . . . ?
Ni2 O5 C44 C34 175.1(9) . . . . ?
Ni2 O6 C57 O8 -4.6(9) . . . . ?
Ni2 O6 C57 C24 174.8(9) . . . . ?
Ni2 O7 C44 O5 4.1(10) . . . . ?
Ni2 O7 C44 C34 -174.9(9) . . . . ?
Ni2 O8 C57 O6 4.8(9) . . . . ?
Ni2 O8 C57 C24 -174.6(8) . . . . ?
Ni2 N2 C1 N3 180.0(5) 3_545 . . . ?
Ni2 N2 C52 C59 -179.9(6) 3_545 . . . ?
Ni2 N7 C51 N8 169.9(19) . . . . ?
Ni2 N7 C61 C60 -169.7(18) . . . . ?
Ni2 N7A C51A N8 170(3) . . . . ?
Ni2 N7A C61A C60A -173(3) . . . . ?
N1 C3 C14 C28 176.4(8) . . . . ?
N1 C3 C29 C58 -176.4(8) . . . . ?
N2 C52 C59 N3 -1.5(11) . . . . ?
N3 C2 C26 C23 175.2(8) . . . . ?
N3 C2 C40 C63 -176.3(9) . . . . ?
N5 C19 C36 C9 177.9(8) . . . . ?
N5 C19 C38 C56 -178.3(8) . . . . ?
N5 C35 C48 N4 0.8(11) . . . . ?
N6 C46 C49 N1 -0.3(11) . . . . ?
N8 C37 C39 C32 179.6(9) . . . . ?
N8 C37 C67 C53 179.8(9) . . . . ?
N8 C60 C61 N7 -2(2) . . . . ?
N8 C60A C61A N7A 5(3) . . . . ?
C1 N2 C52 C59 2.4(11) . . . . ?
C1 N3 C2 C26 130.6(10) . . . . ?
C1 N3 C2 C40 -52.0(13) . . . . ?
C1 N3 C59 C52 0.0(10) . . . . ?
C2 N3 C1 N2 180.0(8) . . . . ?
C2 N3 C59 C52 -178.4(9) . . . . ?
C2 C40 C63 C15 -0.6(15) . . . . ?
C3 N1 C12 N6 -179.8(7) . . . . ?
C3 N1 C49 C46 179.3(7) . . . . ?
C3 C14 C28 C27 0.6(13) . . . . ?
C3 C29 C58 C27 -0.6(15) . . . . ?
C4 C6 C15 C23 128.9(9) . . . . ?
C4 C6 C15 C63 -50.6(13) . . . . ?
C4 C6 C33 C8 176.2(10) . . . . ?
C4 C6 C33 C27 -5.4(15) . . . . ?
C4 C32 C39 C37 1.4(15) . . . . ?
C4 C53 C67 C37 -0.2(17) . . . . ?
C5 C16 C34 C44 177.6(10) . . . . ?
C5 C16 C34 C65 -1.7(16) . . . . ?
C5 C17 C21 C41 172.5(11) . . . . ?
C5 C17 C70 C65 2.1(16) . . . . ?
C6 C4 C32 C39 178.3(8) . . . . ?
C6 C4 C53 C67 -178.9(9) . . . . ?
C6 C15 C23 C26 178.7(7) . . . . ?
C6 C15 C63 C40 -179.6(8) . . . . ?
C7 C22 C45 C62 2.9(15) . . . . ?
C7 C30 C64 C62 1.1(17) . . . . ?
C8 C9 C36 C19 -2.5(14) . . . . ?
C9 C8 C33 C6 115.8(10) . . . . ?
C9 C8 C33 C27 -62.7(12) . . . . ?
C9 C8 C56 C38 -2.6(13) . . . . ?
C10 C42 C50 C18 1.1(16) . . . . ?
C11 C18 C41 C21 7.1(18) . . . . ?
C11 C18 C50 C42 -2.8(16) . . . . ?
C12 N1 C3 C14 144.5(8) . . . . ?
C12 N1 C3 C29 -37.7(12) . . . . ?
C12 N1 C49 C46 1.2(10) . . . . ?
C12 N6 C46 C49 -0.7(10) . . . . ?
C13 C7 C22 C45 176.8(9) . . . . ?
C13 C7 C30 C64 -178.9(9) . . . . ?
C14 C3 C29 C58 1.3(14) . . . . ?
C15 C6 C33 C8 -2.0(14) . . . . ?
C15 C6 C33 C27 176.4(11) . . . . ?
C15 C23 C26 C2 2.5(14) . . . . ?
C16 C5 C17 C21 -178.7(9) . . . . ?
C16 C5 C17 C70 -4.2(15) . . . . ?
C16 C34 C44 O5 -179.3(10) . . . . ?
C16 C34 C44 O7 -0.3(16) . . . . ?
C16 C34 C65 C70 -0.3(17) . . . . ?
C17 C5 C16 C34 4.1(15) . . . . ?
C17 C21 C41 C18 175.5(11) . . . . ?
C18 C11 C31 C10 0.6(16) . . . . ?
C19 N5 C20 N4 177.0(7) . . . . ?
C19 N5 C35 C48 -176.4(9) . . . . ?
C19 C38 C56 C8 3.6(14) . . . . ?
C20 N4 C48 C35 0.5(11) . . . . ?
C20 N5 C19 C36 -48.2(12) . . . . ?
C20 N5 C19 C38 126.4(10) . . . . ?
C20 N5 C35 C48 -1.7(11) . . . . ?
C21 C17 C70 C65 176.7(10) . . . . ?
C22 C7 C13 O2 170.7(8) . . . . ?
C22 C7 C13 O4 -11.8(12) . . . . ?
C22 C7 C30 C64 3.2(16) . . . . ?
C22 C45 C62 C54 -172.0(10) . . . . ?
C22 C45 C62 C64 1.4(16) . . . . ?
C23 C15 C63 C40 0.9(15) . . . . ?
C24 C43 C66 C55 8(2) . . . . ?
C24 C68 C69 C55 3(2) . . . . ?
C25 C10 C31 C11 176.4(9) . . . . ?
C25 C10 C42 C50 -177.3(9) . . . . ?
C26 C2 C40 C63 1.1(14) . . . . ?
C28 C27 C33 C6 126.9(9) . . . . ?
C28 C27 C33 C8 -54.6(13) . . . . ?
C28 C27 C58 C29 -0.2(15) . . . . ?
C29 C3 C14 C28 -1.3(14) . . . . ?
C30 C7 C13 O2 -7.3(13) . . . . ?
C30 C7 C13 O4 170.2(8) . . . . ?
C30 C7 C22 C45 -5.1(15) . . . . ?
C31 C10 C25 O1 -2.5(14) . . . . ?
C31 C10 C25 O3 178.0(10) . . . . ?
C31 C10 C42 C50 1.4(16) . . . . ?
C31 C11 C18 C41 177.5(10) . . . . ?
C31 C11 C18 C50 1.9(16) . . . . ?
C32 C4 C6 C15 123.4(10) . . . . ?
C32 C4 C6 C33 -55.0(13) . . . . ?
C32 C4 C53 C67 2.9(16) . . . . ?
C33 C6 C15 C23 -52.8(13) . . . . ?
C33 C6 C15 C63 127.8(10) . . . . ?
C33 C8 C9 C36 178.6(8) . . . . ?
C33 C8 C56 C38 -179.1(8) . . . . ?
C33 C27 C28 C14 -175.4(8) . . . . ?
C33 C27 C58 C29 175.1(9) . . . . ?
C34 C65 C70 C17 0.1(17) . . . . ?
C35 N5 C19 C36 125.6(11) . . . . ?
C35 N5 C19 C38 -59.8(13) . . . . ?
C35 N5 C20 N4 2.2(10) . . . . ?
C36 C19 C38 C56 -3.9(15) . . . . ?
C37 N8 C51 N7 -170.4(16) . . . . ?
C37 N8 C60 C61 172.6(12) . . . . ?
C37 N8 C51A N7A 177(2) . . . . ?
C37 N8 C60A C61A -178.2(17) . . . . ?
C38 C19 C36 C9 3.4(15) . . . . ?
C39 C37 C67 C53 -2.0(16) . . . . ?
C40 C2 C26 C23 -2.2(14) . . . . ?
C41 C18 C50 C42 -178.6(10) . . . . ?
C42 C10 C25 O1 176.2(9) . . . . ?
C42 C10 C25 O3 -3.3(15) . . . . ?
C42 C10 C31 C11 -2.3(16) . . . . ?
C43 C24 C57 O6 9.0(15) . . . . ?
C43 C24 C57 O8 -171.7(9) . . . . ?
C43 C24 C68 C69 1.4(17) . . . . ?
C44 C34 C65 C70 -179.7(10) . . . . ?
C45 C62 C64 C30 -3.3(16) . . . . ?
C46 N6 C12 N1 1.5(9) . . . . ?
C47 C54 C62 C45 -4(2) . . . . ?
C47 C54 C62 C64 -177.2(12) . . . . ?
C47 C55 C66 C43 176.6(13) . . . . ?
C47 C55 C69 C68 178.2(11) . . . . ?
C48 N4 C20 N5 -1.6(10) . . . . ?
C49 N1 C3 C14 -33.3(12) . . . . ?
C49 N1 C3 C29 144.5(9) . . . . ?
C49 N1 C12 N6 -1.7(9) . . . . ?
C50 C18 C41 C21 -177.4(11) . . . . ?
C51 N7 C61 C60 3(2) . . . . ?
C51 N8 C37 C39 -3(2) . . . . ?
C51 N8 C37 C67 174.8(17) . . . . ?
C51 N8 C60 C61 0.0(19) . . . . ?
C52 N2 C1 N3 -2.4(10) . . . . ?
C53 C4 C6 C15 -54.8(13) . . . . ?
C53 C4 C6 C33 126.8(10) . . . . ?
C53 C4 C32 C39 -3.5(15) . . . . ?
C54 C47 C55 C66 -6(2) . . . . ?
C54 C47 C55 C69 173.8(14) . . . . ?
C54 C62 C64 C30 170.5(10) . . . . ?
C55 C47 C54 C62 174.6(12) . . . . ?
C56 C8 C9 C36 2.1(13) . . . . ?
C56 C8 C33 C6 -67.8(12) . . . . ?
C56 C8 C33 C27 113.6(10) . . . . ?
C57 C24 C43 C66 179.7(11) . . . . ?
C57 C24 C68 C69 175.3(11) . . . . ?
C58 C27 C28 C14 0.2(14) . . . . ?
C58 C27 C33 C6 -48.4(16) . . . . ?
C58 C27 C33 C8 130.1(10) . . . . ?
C59 N3 C1 N2 1.6(10) . . . . ?
C59 N3 C2 C26 -51.4(13) . . . . ?
C59 N3 C2 C40 126.0(11) . . . . ?
C60 N8 C37 C39 -174.3(18) . . . . ?
C60 N8 C37 C67 4(2) . . . . ?
C60 N8 C51 N7 2(2) . . . . ?
C61 N7 C51 N8 -3(2) . . . . ?
C63 C15 C23 C26 -1.8(13) . . . . ?
C65 C34 C44 O5 0.0(16) . . . . ?
C65 C34 C44 O7 179.0(10) . . . . ?
C66 C55 C69 C68 -2(2) . . . . ?
C67 C37 C39 C32 1.4(15) . . . . ?
C68 C24 C43 C66 -6.2(17) . . . . ?
C68 C24 C57 O6 -164.9(10) . . . . ?
C68 C24 C57 O8 14.5(15) . . . . ?
C69 C55 C66 C43 -4(2) . . . . ?
C70 C17 C21 C41 -1.9(17) . . . . ?
C51A N8 C37 C39 -14(2) . . . . ?
C51A N8 C37 C67 164(2) . . . . ?
C51A N8 C60A C61A -5(3) . . . . ?
C51A N7A C61A C60A -3(3) . . . . ?
C60A N8 C37 C39 158(3) . . . . ?
C60A N8 C37 C67 -24(3) . . . . ?
C60A N8 C51A N7A 4(3) . . . . ?
C61A N7A C51A N8 -1(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.91(2)
2 0.09(2)
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 0.481 -0.613 0.500 1939.5 407.9 ?
2 0.000 0.689 0.000 286.6 47.7 ?
3 0.500 0.189 1.000 286.6 47.7 ?
