#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:57:54 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714806.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_7714806
loop_
_publ_author_name
'Liu, Guan-Lin'
'Wu, En-Hsu'
'Hung, Yu-Ching'
'Chou, Wei-Chi'
'Hung, Chia-Hsin'
'Lin, Chu-Chieh'
'Ko, Bao-Tsan'
_publ_section_title
;
 Tetracosanuclear nickel complexes as effective catalysts for
 cycloaddition of carbon dioxide with epoxides.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1425
_journal_page_last               1429
_journal_paper_doi               10.1039/d3dt03460g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C28 H40 F2 N4 Ni2 O7, 0.25[C6H14], 0.5[CH2Cl2], 0.25[H2O]'
_chemical_formula_sum            'C30 H45 Cl F2 N4 Ni2 O7.25'
_chemical_formula_weight         768.57
_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
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-10 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                107.870(2)
_cell_angle_beta                 107.105(3)
_cell_angle_gamma                99.032(2)
_cell_formula_units_Z            4
_cell_length_a                   12.1743(8)
_cell_length_b                   17.2045(12)
_cell_length_c                   18.9504(13)
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      3.11
_cell_volume                     3474.7(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71803
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.925
_diffrn_reflns_theta_min         3.106
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0599 after correction.
The Ratio of minimum to maximum transmission is 0.8475.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       cube
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         16506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0398
_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)+(0.0565P)²+4.1748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13114
_reflns_number_total             16506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03460g2.cif
_cod_data_source_block           (l2ni)2_sq
_cod_depositor_comments
'Adding full bibliography for 7714805--7714810.cif.'
_cod_database_code               7714806
_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   0.877
_shelx_estimated_absorpt_t_min   0.482
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B), O12(H12D,H12E)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C48(H48A,H48B),
  C49(H49A,H49B), C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C14(H14), C15(H15), C17(H17), C19(H19),
 C30(H30), C31(H31), C33(H33), C35(H35), C42(H42), C43(H43), C45(H45), C47(H47)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C),
 C56(H56A,H56B,H56C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 145 electrons were 
found in a volume of 652Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.25[C6H14], 0.5[CH2Cl2], 0.25[H2O] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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
Ni1 Ni 0.55751(3) 0.75727(2) 0.20759(2) 0.01873(7) Uani 1 1 d . . . . .
Ni2 Ni 0.33767(3) 0.80393(2) 0.15978(2) 0.02363(8) Uani 1 1 d . . . . .
F1 F 0.33209(16) 0.57344(12) -0.20257(9) 0.0408(4) Uani 1 1 d . . . . .
F2 F 0.16709(17) 0.36693(10) -0.02717(11) 0.0432(4) Uani 1 1 d . . . . .
O1 O 0.47972(15) 0.78149(10) 0.11031(10) 0.0218(3) Uani 1 1 d . . . . .
O2 O 0.36666(14) 0.69830(10) 0.17734(10) 0.0225(3) Uani 1 1 d . . . . .
O3 O 0.59662(17) 0.72656(12) 0.30522(11) 0.0307(4) Uani 1 1 d . . . . .
O4 O 0.5415(3) 0.82558(18) 0.38399(15) 0.0620(7) Uani 1 1 d . . . . .
O5 O 0.49652(15) 0.85873(11) 0.25760(11) 0.0253(4) Uani 1 1 d G . . . .
H5A H 0.521649 0.909065 0.257830 0.038 Uiso 1 1 d G U . . .
H5B H 0.515384 0.866216 0.307661 0.038 Uiso 1 1 d G U . . .
O6 O 0.34912(16) 0.91037(11) 0.13414(12) 0.0318(4) Uani 1 1 d . . . . .
O7 O 0.53243(18) 0.98751(12) 0.21956(13) 0.0372(5) Uani 1 1 d . . . . .
N1 N 0.60257(17) 0.65946(12) 0.14342(12) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.74012(18) 0.83059(13) 0.24566(13) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.19045(19) 0.73637(14) 0.06371(14) 0.0298(5) Uani 1 1 d . . . . .
N4 N 0.2212(2) 0.83618(16) 0.22346(17) 0.0395(6) Uani 1 1 d . . . . .
C1 C 0.4480(2) 0.73052(15) 0.03616(14) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.3762(2) 0.75129(17) -0.02484(16) 0.0291(5) Uani 1 1 d . . . . .
H2 H 0.353794 0.802747 -0.011033 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3377(3) 0.69935(19) -0.10370(16) 0.0331(6) Uani 1 1 d . . . . .
H3 H 0.288594 0.714404 -0.143746 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3713(2) 0.62503(18) -0.12395(15) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.4427(2) 0.60213(16) -0.06823(15) 0.0253(5) Uani 1 1 d . . . . .
H5 H 0.465476 0.551062 -0.084137 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4830(2) 0.65405(15) 0.01302(14) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.5645(2) 0.62725(15) 0.06752(15) 0.0226(5) Uani 1 1 d . . . . .
H7 H 0.592478 0.580913 0.044394 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6989(2) 0.63159(16) 0.18738(16) 0.0277(5) Uani 1 1 d . . . . .
H8A H 0.703932 0.577469 0.151905 0.033 Uiso 1 1 calc R U . . .
H8B H 0.682105 0.621917 0.232484 0.033 Uiso 1 1 calc R U . . .
C9 C 0.8172(2) 0.69919(18) 0.21854(18) 0.0339(6) Uani 1 1 d . . . . .
H9A H 0.881705 0.677622 0.245044 0.041 Uiso 1 1 calc R U . . .
H9B H 0.832806 0.707148 0.172452 0.041 Uiso 1 1 calc R U . . .
C10 C 0.8247(2) 0.78484(17) 0.27625(17) 0.0309(6) Uani 1 1 d . . . . .
H10A H 0.811770 0.776966 0.323078 0.037 Uiso 1 1 calc R U . . .
H10B H 0.906908 0.821514 0.295055 0.037 Uiso 1 1 calc R U . . .
C11 C 0.7588(3) 0.84746(19) 0.17771(19) 0.0359(6) Uani 1 1 d . . . . .
H11A H 0.737282 0.793646 0.132744 0.054 Uiso 1 1 calc R U . . .
H11B H 0.842920 0.876792 0.193069 0.054 Uiso 1 1 calc R U . . .
H11C H 0.708608 0.883166 0.162170 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7664(2) 0.91293(17) 0.31059(18) 0.0350(6) Uani 1 1 d . . . . .
H12A H 0.717144 0.947243 0.291030 0.052 Uiso 1 1 calc R U . . .
H12B H 0.851029 0.942904 0.328974 0.052 Uiso 1 1 calc R U . . .
H12C H 0.748513 0.903291 0.354861 0.052 Uiso 1 1 calc R U . . .
C13 C 0.3156(2) 0.61998(14) 0.12662(14) 0.0209(4) Uani 1 1 d . . . . .
C14 C 0.3596(2) 0.55393(15) 0.14346(15) 0.0223(5) Uani 1 1 d . . . . .
H14 H 0.425334 0.567780 0.191420 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3106(2) 0.46983(16) 0.09271(16) 0.0261(5) Uani 1 1 d . . . . .
H15 H 0.341610 0.426488 0.105474 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2156(2) 0.45046(15) 0.02316(16) 0.0280(5) Uani 1 1 d . . . . .
C17 C 0.1676(2) 0.51041(16) 0.00317(16) 0.0282(5) Uani 1 1 d . . . . .
H17 H 0.101432 0.494412 -0.045018 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2166(2) 0.59650(15) 0.05428(15) 0.0238(5) Uani 1 1 d . . . . .
C19 C 0.1566(2) 0.65562(16) 0.02994(16) 0.0287(5) Uani 1 1 d . . . . .
H19 H 0.085015 0.631874 -0.015691 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1084(3) 0.78478(18) 0.0374(2) 0.0430(8) Uani 1 1 d . . . . .
H20A H 0.046857 0.748846 -0.015458 0.052 Uiso 1 1 calc R U . . .
H20B H 0.153163 0.834858 0.032506 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0487(3) 0.8135(2) 0.0972(3) 0.0518(9) Uani 1 1 d . . . . .
H21A H -0.009630 0.842805 0.076699 0.062 Uiso 1 1 calc R U . . .
H21B H 0.003338 0.762487 0.100502 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1319(3) 0.8721(2) 0.1809(2) 0.0481(9) Uani 1 1 d . . . . .
H22A H 0.175276 0.923976 0.177816 0.058 Uiso 1 1 calc R U . . .
H22B H 0.082661 0.889484 0.213087 0.058 Uiso 1 1 calc R U . . .
C23 C 0.2902(3) 0.9028(2) 0.3037(2) 0.0557(10) Uani 1 1 d . . . . .
H23A H 0.348999 0.881209 0.334441 0.084 Uiso 1 1 calc R U . . .
H23B H 0.235647 0.918099 0.331386 0.084 Uiso 1 1 calc R U . . .
H23C H 0.331539 0.953084 0.298271 0.084 Uiso 1 1 calc R U . . .
C24 C 0.1613(3) 0.7610(2) 0.2330(3) 0.0510(9) Uani 1 1 d . . . . .
H24A H 0.117611 0.715783 0.180569 0.077 Uiso 1 1 calc R U . . .
H24B H 0.105371 0.775713 0.259619 0.077 Uiso 1 1 calc R U . . .
H24C H 0.221161 0.741312 0.265254 0.077 Uiso 1 1 calc R U . . .
C25 C 0.4432(2) 0.96963(16) 0.15802(17) 0.0299(6) Uani 1 1 d . . . . .
C26 C 0.4447(3) 1.0205(2) 0.1062(2) 0.0414(7) Uani 1 1 d . . . . .
H26A H 0.453468 0.986316 0.057322 0.062 Uiso 1 1 calc R U . . .
H26B H 0.511842 1.071800 0.134947 0.062 Uiso 1 1 calc R U . . .
H26C H 0.369689 1.036551 0.092736 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5759(3) 0.7596(2) 0.36745(17) 0.0425(7) Uani 1 1 d . . . . .
C28 C 0.5948(5) 0.7148(3) 0.4255(2) 0.0782(15) Uani 1 1 d . . . . .
H28A H 0.517240 0.682704 0.420770 0.117 Uiso 1 1 calc R U . . .
H28B H 0.635891 0.756860 0.479841 0.117 Uiso 1 1 calc R U . . .
H28C H 0.643356 0.675910 0.413492 0.117 Uiso 1 1 calc R U . . .
Ni3 Ni 0.71363(3) 0.70900(2) 0.72549(2) 0.02288(8) Uani 1 1 d . . . . .
Ni4 Ni 0.93650(3) 0.79484(2) 0.72820(2) 0.02693(8) Uani 1 1 d . . . . .
F3 F 0.8601(2) 0.4292(2) 0.44047(16) 0.1000(12) Uani 1 1 d . . . . .
F4 F 1.01351(19) 0.42534(12) 0.78639(14) 0.0544(5) Uani 1 1 d . . . . .
O8 O 0.77672(16) 0.70196(12) 0.63656(11) 0.0285(4) Uani 1 1 d . . . . .
O9 O 0.89955(15) 0.71970(10) 0.78622(10) 0.0224(3) Uani 1 1 d . . . . .
O10 O 0.68598(16) 0.72953(12) 0.83006(11) 0.0295(4) Uani 1 1 d . . . . .
O11 O 0.7845(2) 0.86741(14) 0.89397(13) 0.0447(5) Uani 1 1 d . . . . .
O12 O 0.79827(17) 0.83637(12) 0.75815(12) 0.0304(4) Uani 1 1 d G . . . .
H12D H 0.798900 0.863385 0.805394 0.046 Uiso 1 1 d G U . . .
H12E H 0.780370 0.869331 0.732253 0.046 Uiso 1 1 d G U . . .
O13 O 0.93540(19) 0.86195(15) 0.65634(15) 0.0438(5) Uani 1 1 d . . . . .
O14 O 0.7687(2) 0.90266(16) 0.65266(16) 0.0518(6) Uani 1 1 d . . . . .
N5 N 0.65207(19) 0.58225(14) 0.68236(13) 0.0284(5) Uani 1 1 d . . . . .
N6 N 0.5345(2) 0.71402(16) 0.67069(14) 0.0330(5) Uani 1 1 d . . . . .
N7 N 1.05769(18) 0.73498(15) 0.70293(14) 0.0288(5) Uani 1 1 d . . . . .
N8 N 1.0833(2) 0.89463(15) 0.82190(17) 0.0388(6) Uani 1 1 d . . . . .
C29 C 0.7913(2) 0.6337(2) 0.58858(16) 0.0329(6) Uani 1 1 d . . . . .
C30 C 0.8502(3) 0.6436(3) 0.53664(19) 0.0483(8) Uani 1 1 d . . . . .
H30 H 0.874656 0.698347 0.535574 0.058 Uiso 1 1 calc R U . . .
C31 C 0.8729(3) 0.5754(3) 0.4873(2) 0.0645(13) Uani 1 1 d . . . . .
H31 H 0.912506 0.582891 0.452521 0.077 Uiso 1 1 calc R U . . .
C32 C 0.8375(3) 0.4968(3) 0.4892(2) 0.0644(13) Uani 1 1 d . . . . .
C33 C 0.7781(3) 0.4831(2) 0.5365(2) 0.0521(9) Uani 1 1 d . . . . .
H33 H 0.753952 0.427429 0.535661 0.063 Uiso 1 1 calc R U . . .
C34 C 0.7519(2) 0.55116(19) 0.58689(16) 0.0351(6) Uani 1 1 d . . . . .
C35 C 0.6783(2) 0.53012(18) 0.62945(17) 0.0342(6) Uani 1 1 d . . . . .
H35 H 0.646082 0.471454 0.616872 0.041 Uiso 1 1 calc R U . . .
C36 C 0.5566(3) 0.54726(19) 0.70486(17) 0.0370(6) Uani 1 1 d . . . . .
H36A H 0.577598 0.573937 0.763094 0.044 Uiso 1 1 calc R U . . .
H36B H 0.544936 0.485357 0.690388 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4424(3) 0.5648(2) 0.66116(18) 0.0407(7) Uani 1 1 d . . . . .
H37A H 0.426651 0.541798 0.603358 0.049 Uiso 1 1 calc R U . . .
H37B H 0.375035 0.534014 0.670022 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4455(2) 0.6577(2) 0.68641(19) 0.0410(7) Uani 1 1 d . . . . .
H38A H 0.365012 0.661942 0.659067 0.049 Uiso 1 1 calc R U . . .
H38B H 0.461452 0.680150 0.744270 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5242(3) 0.8012(2) 0.7022(2) 0.0513(9) Uani 1 1 d . . . . .
H39A H 0.573760 0.838413 0.686640 0.077 Uiso 1 1 calc R U . . .
H39B H 0.551282 0.821480 0.760361 0.077 Uiso 1 1 calc R U . . .
H39C H 0.440679 0.801485 0.680423 0.077 Uiso 1 1 calc R U . . .
C40 C 0.5075(3) 0.6894(2) 0.58461(18) 0.0416(7) Uani 1 1 d . . . . .
H40A H 0.513938 0.631569 0.562380 0.062 Uiso 1 1 calc R U . . .
H40B H 0.564292 0.728629 0.575449 0.062 Uiso 1 1 calc R U . . .
H40C H 0.426121 0.691585 0.558657 0.062 Uiso 1 1 calc R U . . .
C41 C 0.93157(19) 0.65036(14) 0.78490(14) 0.0189(4) Uani 1 1 d . . . . .
C42 C 0.8829(2) 0.60087(15) 0.82181(14) 0.0223(5) Uani 1 1 d . . . . .
H42 H 0.831019 0.620293 0.847847 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9087(2) 0.52556(16) 0.82096(16) 0.0275(5) Uani 1 1 d . . . . .
H43 H 0.873039 0.492358 0.844387 0.033 Uiso 1 1 calc R U . . .
C44 C 0.9870(3) 0.49939(17) 0.78548(19) 0.0328(6) Uani 1 1 d . . . . .
C45 C 1.0392(2) 0.54458(17) 0.75063(17) 0.0296(5) Uani 1 1 d . . . . .
H45 H 1.093505 0.524752 0.727143 0.035 Uiso 1 1 calc R U . . .
C46 C 1.0121(2) 0.62102(15) 0.74961(15) 0.0222(5) Uani 1 1 d . . . . .
C47 C 1.0747(2) 0.66766(17) 0.71430(16) 0.0262(5) Uani 1 1 d . . . . .
H47 H 1.134156 0.645986 0.698057 0.031 Uiso 1 1 calc R U . . .
C48 C 1.1452(3) 0.7808(2) 0.6802(2) 0.0434(8) Uani 1 1 d . . . . .
H48A H 1.104111 0.802320 0.639823 0.052 Uiso 1 1 calc R U . . .
H48B H 1.188775 0.742293 0.657146 0.052 Uiso 1 1 calc R U . . .
C49 C 1.2318(3) 0.8543(2) 0.7546(2) 0.0482(9) Uani 1 1 d . . . . .
H49A H 1.269038 0.831245 0.794717 0.058 Uiso 1 1 calc R U . . .
H49B H 1.296241 0.881610 0.740948 0.058 Uiso 1 1 calc R U . . .
C50 C 1.1774(3) 0.9219(2) 0.7921(2) 0.0500(9) Uani 1 1 d . . . . .
H50A H 1.242720 0.968140 0.837195 0.060 Uiso 1 1 calc R U . . .
H50B H 1.142750 0.946009 0.752272 0.060 Uiso 1 1 calc R U . . .
C51 C 1.0412(3) 0.96955(19) 0.8537(3) 0.0547(10) Uani 1 1 d . . . . .
H51A H 0.984728 0.955026 0.878362 0.082 Uiso 1 1 calc R U . . .
H51B H 1.001374 0.986590 0.810083 0.082 Uiso 1 1 calc R U . . .
H51C H 1.109488 1.016523 0.893524 0.082 Uiso 1 1 calc R U . . .
C52 C 1.1320(3) 0.8672(2) 0.8882(2) 0.0451(8) Uani 1 1 d . . . . .
H52A H 1.160879 0.817600 0.869530 0.068 Uiso 1 1 calc R U . . .
H52B H 1.069262 0.852395 0.908212 0.068 Uiso 1 1 calc R U . . .
H52C H 1.198276 0.913496 0.931108 0.068 Uiso 1 1 calc R U . . .
C53 C 0.7275(2) 0.79776(18) 0.89040(16) 0.0312(6) Uani 1 1 d . . . . .
C54 C 0.7061(3) 0.7948(2) 0.96390(18) 0.0444(7) Uani 1 1 d . . . . .
H54A H 0.753578 0.760891 0.985890 0.067 Uiso 1 1 calc R U . . .
H54B H 0.621166 0.768888 0.950124 0.067 Uiso 1 1 calc R U . . .
H54C H 0.729574 0.852523 1.003564 0.067 Uiso 1 1 calc R U . . .
C55 C 0.8531(3) 0.8935(2) 0.6291(2) 0.0427(7) Uani 1 1 d . . . . .
C56 C 0.8588(4) 0.9224(3) 0.5622(3) 0.0659(12) Uani 1 1 d . . . . .
H56A H 0.904428 0.891413 0.534447 0.099 Uiso 1 1 calc R U . . .
H56B H 0.898082 0.983372 0.584053 0.099 Uiso 1 1 calc R U . . .
H56C H 0.777721 0.911027 0.524619 0.099 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 Ni2 50.33(5) . . ?
O1 Ni1 O2 78.09(7) . . ?
O1 Ni1 O3 166.65(7) . . ?
O1 Ni1 O5 80.06(7) . . ?
O1 Ni1 N1 91.46(7) . . ?
O1 Ni1 N2 101.15(8) . . ?
O2 Ni1 Ni2 44.05(4) . . ?
O3 Ni1 Ni2 117.31(6) . . ?
O3 Ni1 O2 88.98(7) . . ?
O3 Ni1 O5 93.83(8) . . ?
O3 Ni1 N2 91.21(8) . . ?
O5 Ni1 Ni2 46.00(5) . . ?
O5 Ni1 O2 76.70(6) . . ?
O5 Ni1 N2 95.67(7) . . ?
N1 Ni1 Ni2 126.80(6) . . ?
N1 Ni1 O2 100.52(7) . . ?
N1 Ni1 O3 94.21(8) . . ?
N1 Ni1 O5 171.44(8) . . ?
N1 Ni1 N2 87.09(8) . . ?
N2 Ni1 Ni2 130.00(6) . . ?
N2 Ni1 O2 172.35(7) . . ?
O1 Ni2 Ni1 43.99(4) . . ?
O2 Ni2 Ni1 49.79(5) . . ?
O2 Ni2 O1 77.63(6) . . ?
O2 Ni2 O5 81.17(7) . . ?
O2 Ni2 O6 164.18(7) . . ?
O2 Ni2 N4 102.20(9) . . ?
O5 Ni2 Ni1 45.94(5) . . ?
O5 Ni2 O1 75.16(7) . . ?
O5 Ni2 N4 96.68(9) . . ?
O6 Ni2 Ni1 116.08(5) . . ?
O6 Ni2 O1 86.76(7) . . ?
O6 Ni2 O5 92.48(7) . . ?
O6 Ni2 N4 92.89(9) . . ?
N3 Ni2 Ni1 126.88(7) . . ?
N3 Ni2 O1 101.07(8) . . ?
N3 Ni2 O2 91.49(8) . . ?
N3 Ni2 O5 172.29(8) . . ?
N3 Ni2 O6 94.02(8) . . ?
N3 Ni2 N4 87.14(10) . . ?
N4 Ni2 Ni1 130.04(8) . . ?
N4 Ni2 O1 171.79(9) . . ?
Ni1 O1 Ni2 85.68(6) . . ?
C1 O1 Ni1 126.64(15) . . ?
C1 O1 Ni2 118.56(14) . . ?
Ni2 O2 Ni1 86.16(6) . . ?
C13 O2 Ni1 120.65(14) . . ?
C13 O2 Ni2 126.56(15) . . ?
C27 O3 Ni1 127.2(2) . . ?
Ni1 O5 Ni2 88.06(7) . . ?
Ni1 O5 H5A 122.4 . . ?
Ni1 O5 H5B 106.2 . . ?
Ni2 O5 H5A 104.3 . . ?
Ni2 O5 H5B 133.3 . . ?
H5A O5 H5B 104.5 . . ?
C25 O6 Ni2 125.69(17) . . ?
C7 N1 Ni1 124.95(16) . . ?
C7 N1 C8 117.7(2) . . ?
C8 N1 Ni1 116.75(16) . . ?
C10 N2 Ni1 110.80(15) . . ?
C11 N2 Ni1 108.74(16) . . ?
C11 N2 C10 110.6(2) . . ?
C11 N2 C12 108.1(2) . . ?
C12 N2 Ni1 111.44(16) . . ?
C12 N2 C10 107.1(2) . . ?
C19 N3 Ni2 125.68(18) . . ?
C19 N3 C20 118.2(2) . . ?
C20 N3 Ni2 115.60(17) . . ?
C22 N4 Ni2 110.1(2) . . ?
C23 N4 Ni2 110.41(19) . . ?
C23 N4 C22 106.7(3) . . ?
C24 N4 Ni2 110.21(18) . . ?
C24 N4 C22 110.7(3) . . ?
C24 N4 C23 108.6(3) . . ?
O1 C1 C2 119.2(2) . . ?
O1 C1 C6 123.3(2) . . ?
C2 C1 C6 117.4(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
F1 C4 C3 118.8(2) . . ?
C5 C4 F1 119.3(2) . . ?
C5 C4 C3 122.0(2) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 124.3(2) . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C7 116.1(2) . . ?
N1 C7 C6 126.7(2) . . ?
N1 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
N1 C8 H8A 109.7 . . ?
N1 C8 H8B 109.7 . . ?
N1 C8 C9 109.6(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 115.8(2) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
N2 C10 C9 116.6(2) . . ?
N2 C10 H10A 108.1 . . ?
N2 C10 H10B 108.1 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 C14 119.1(2) . . ?
O2 C13 C18 123.8(2) . . ?
C14 C13 C18 117.0(2) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(2) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 H15 120.8 . . ?
F2 C16 C15 118.2(2) . . ?
C17 C16 F2 119.1(2) . . ?
C17 C16 C15 122.7(2) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C19 124.2(2) . . ?
C17 C18 C13 119.8(2) . . ?
C17 C18 C19 115.9(2) . . ?
N3 C19 C18 126.5(2) . . ?
N3 C19 H19 116.8 . . ?
C18 C19 H19 116.8 . . ?
N3 C20 H20A 109.7 . . ?
N3 C20 H20B 109.7 . . ?
N3 C20 C21 109.8(3) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C20 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C22 C21 C20 115.8(3) . . ?
C22 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
N4 C22 C21 115.8(3) . . ?
N4 C22 H22A 108.3 . . ?
N4 C22 H22B 108.3 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O6 C25 C26 115.6(3) . . ?
O7 C25 O6 125.2(3) . . ?
O7 C25 C26 119.3(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 116.2(3) . . ?
O4 C27 O3 125.0(3) . . ?
O4 C27 C28 118.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 Ni3 Ni4 49.11(5) . . ?
O8 Ni3 O9 79.53(7) . . ?
O8 Ni3 O10 168.06(8) . . ?
O8 Ni3 O12 79.55(8) . . ?
O8 Ni3 N6 100.95(8) . . ?
O9 Ni3 Ni4 44.75(4) . . ?
O10 Ni3 Ni4 119.18(5) . . ?
O10 Ni3 O9 89.66(7) . . ?
O10 Ni3 O12 93.06(8) . . ?
O10 Ni3 N6 89.21(8) . . ?
O12 Ni3 Ni4 46.82(5) . . ?
O12 Ni3 O9 76.26(7) . . ?
O12 Ni3 N6 97.33(9) . . ?
N5 Ni3 Ni4 123.08(7) . . ?
N5 Ni3 O8 90.42(9) . . ?
N5 Ni3 O9 98.31(8) . . ?
N5 Ni3 O10 96.19(9) . . ?
N5 Ni3 O12 169.27(9) . . ?
N5 Ni3 N6 88.25(9) . . ?
N6 Ni3 Ni4 131.17(7) . . ?
N6 Ni3 O9 173.43(8) . . ?
O8 Ni4 Ni3 45.06(5) . . ?
O9 Ni4 Ni3 49.14(5) . . ?
O9 Ni4 O8 79.79(7) . . ?
O9 Ni4 O12 79.46(7) . . ?
O9 Ni4 O13 167.71(8) . . ?
O9 Ni4 N8 100.74(9) . . ?
O12 Ni4 Ni3 46.65(5) . . ?
O12 Ni4 O8 76.35(7) . . ?
O12 Ni4 N8 98.08(9) . . ?
O13 Ni4 Ni3 118.73(6) . . ?
O13 Ni4 O8 89.26(8) . . ?
O13 Ni4 O12 92.61(8) . . ?
O13 Ni4 N8 89.59(10) . . ?
N7 Ni4 Ni3 123.17(6) . . ?
N7 Ni4 O8 98.45(8) . . ?
N7 Ni4 O9 90.22(8) . . ?
N7 Ni4 O12 169.07(8) . . ?
N7 Ni4 O13 96.97(9) . . ?
N7 Ni4 N8 87.28(10) . . ?
N8 Ni4 Ni3 131.49(8) . . ?
N8 Ni4 O8 174.26(9) . . ?
Ni3 O8 Ni4 85.83(7) . . ?
C29 O8 Ni3 126.94(18) . . ?
C29 O8 Ni4 116.95(15) . . ?
Ni4 O9 Ni3 86.11(6) . . ?
C41 O9 Ni3 118.58(14) . . ?
C41 O9 Ni4 127.32(15) . . ?
C53 O10 Ni3 126.36(18) . . ?
Ni3 O12 Ni4 86.53(7) . . ?
Ni3 O12 H12D 107.3 . . ?
Ni3 O12 H12E 127.8 . . ?
Ni4 O12 H12D 127.8 . . ?
Ni4 O12 H12E 105.0 . . ?
H12D O12 H12E 104.5 . . ?
C55 O13 Ni4 126.4(2) . . ?
C35 N5 Ni3 125.8(2) . . ?
C35 N5 C36 116.9(2) . . ?
C36 N5 Ni3 116.75(19) . . ?
C38 N6 Ni3 111.84(18) . . ?
C39 N6 Ni3 110.40(19) . . ?
C39 N6 C38 107.4(2) . . ?
C40 N6 Ni3 108.36(17) . . ?
C40 N6 C38 110.7(2) . . ?
C40 N6 C39 108.1(3) . . ?
C47 N7 Ni4 126.49(18) . . ?
C47 N7 C48 117.4(2) . . ?
C48 N7 Ni4 115.50(19) . . ?
C50 N8 Ni4 111.1(2) . . ?
C51 N8 Ni4 109.71(19) . . ?
C51 N8 C50 107.6(2) . . ?
C52 N8 Ni4 110.00(17) . . ?
C52 N8 C50 111.3(2) . . ?
C52 N8 C51 107.0(3) . . ?
O8 C29 C30 118.4(3) . . ?
O8 C29 C34 123.5(3) . . ?
C30 C29 C34 118.2(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.3(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 C30 119.0(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 F3 119.0(4) . . ?
C33 C32 F3 118.7(5) . . ?
C33 C32 C31 122.3(3) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C35 124.1(3) . . ?
C33 C34 C29 118.9(3) . . ?
C33 C34 C35 116.9(3) . . ?
N5 C35 C34 126.8(3) . . ?
N5 C35 H35 116.6 . . ?
C34 C35 H35 116.6 . . ?
N5 C36 H36A 110.0 . . ?
N5 C36 H36B 110.0 . . ?
N5 C36 C37 108.5(2) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 C36 114.3(2) . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
N6 C38 C37 116.9(2) . . ?
N6 C38 H38A 108.1 . . ?
N6 C38 H38B 108.1 . . ?
C37 C38 H38A 108.1 . . ?
C37 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O9 C41 C42 118.1(2) . . ?
O9 C41 C46 124.7(2) . . ?
C46 C41 C42 117.3(2) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 C41 121.9(2) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.6(2) . . ?
C44 C43 H43 120.7 . . ?
F4 C44 C43 118.0(2) . . ?
C45 C44 F4 119.4(2) . . ?
C45 C44 C43 122.6(2) . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(2) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C47 123.4(2) . . ?
C45 C46 C41 120.0(2) . . ?
C45 C46 C47 116.6(2) . . ?
N7 C47 C46 126.4(2) . . ?
N7 C47 H47 116.8 . . ?
C46 C47 H47 116.8 . . ?
N7 C48 H48A 110.1 . . ?
N7 C48 H48B 110.1 . . ?
N7 C48 C49 108.0(3) . . ?
H48A C48 H48B 108.4 . . ?
C49 C48 H48A 110.1 . . ?
C49 C48 H48B 110.1 . . ?
C48 C49 H49A 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 C48 115.3(3) . . ?
C50 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
N8 C50 C49 116.9(2) . . ?
N8 C50 H50A 108.1 . . ?
N8 C50 H50B 108.1 . . ?
C49 C50 H50A 108.1 . . ?
C49 C50 H50B 108.1 . . ?
H50A C50 H50B 107.3 . . ?
N8 C51 H51A 109.5 . . ?
N8 C51 H51B 109.5 . . ?
N8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N8 C52 H52A 109.5 . . ?
N8 C52 H52B 109.5 . . ?
N8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 C54 116.6(3) . . ?
O11 C53 O10 125.6(3) . . ?
O11 C53 C54 117.8(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O13 C55 C56 116.4(3) . . ?
O14 C55 O13 125.8(3) . . ?
O14 C55 C56 117.8(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Ni1 Ni2 2.8849(4) . ?
Ni1 O1 2.0093(16) . ?
Ni1 O2 2.2081(17) . ?
Ni1 O3 2.0222(18) . ?
Ni1 O5 2.0742(17) . ?
Ni1 N1 2.009(2) . ?
Ni1 N2 2.161(2) . ?
Ni2 O1 2.2270(17) . ?
Ni2 O2 2.0103(17) . ?
Ni2 O5 2.0763(18) . ?
Ni2 O6 2.0284(18) . ?
Ni2 N3 2.001(2) . ?
Ni2 N4 2.149(2) . ?
F1 C4 1.368(3) . ?
F2 C16 1.373(3) . ?
O1 C1 1.308(3) . ?
O2 C13 1.310(3) . ?
O3 C27 1.259(4) . ?
O4 C27 1.253(4) . ?
O5 H5A 0.8702 . ?
O5 H5B 0.8700 . ?
O6 C25 1.266(3) . ?
O7 C25 1.251(3) . ?
N1 C7 1.276(3) . ?
N1 C8 1.465(3) . ?
N2 C10 1.483(3) . ?
N2 C11 1.475(4) . ?
N2 C12 1.476(3) . ?
N3 C19 1.276(3) . ?
N3 C20 1.471(3) . ?
N4 C22 1.489(4) . ?
N4 C23 1.487(4) . ?
N4 C24 1.471(4) . ?
C1 C2 1.409(3) . ?
C1 C6 1.427(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 C5 1.360(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C6 C7 1.448(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.512(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(3) . ?
C13 C18 1.425(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(4) . ?
C16 C17 1.359(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.411(3) . ?
C18 C19 1.451(3) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.520(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.504(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.511(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Ni3 Ni4 2.8564(5) . ?
Ni3 O8 2.0273(18) . ?
Ni3 O9 2.1653(17) . ?
Ni3 O10 2.0408(18) . ?
Ni3 O12 2.0809(19) . ?
Ni3 N5 2.005(2) . ?
Ni3 N6 2.150(2) . ?
Ni4 O8 2.1649(19) . ?
Ni4 O9 2.0156(17) . ?
Ni4 O12 2.0869(19) . ?
Ni4 O13 2.036(2) . ?
Ni4 N7 2.014(2) . ?
Ni4 N8 2.143(2) . ?
F3 C32 1.368(4) . ?
F4 C44 1.366(3) . ?
O8 C29 1.320(3) . ?
O9 C41 1.307(3) . ?
O10 C53 1.261(3) . ?
O11 C53 1.259(4) . ?
O12 H12D 0.8701 . ?
O12 H12E 0.8699 . ?
O13 C55 1.267(4) . ?
O14 C55 1.247(4) . ?
N5 C35 1.280(4) . ?
N5 C36 1.458(4) . ?
N6 C38 1.497(4) . ?
N6 C39 1.474(4) . ?
N6 C40 1.471(4) . ?
N7 C47 1.278(3) . ?
N7 C48 1.468(3) . ?
N8 C50 1.492(4) . ?
N8 C51 1.484(4) . ?
N8 C52 1.472(4) . ?
C29 C30 1.411(4) . ?
C29 C34 1.413(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.368(7) . ?
C32 C33 1.356(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.413(4) . ?
C34 C35 1.445(4) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.522(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.512(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.420(3) . ?
C41 C46 1.414(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C44 C45 1.360(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.409(3) . ?
C46 C47 1.453(3) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.521(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.519(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.505(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.513(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C2 169.15(18) . . . . ?
Ni1 O1 C1 C6 -11.2(3) . . . . ?
Ni1 O2 C13 C14 60.0(3) . . . . ?
Ni1 O2 C13 C18 -120.0(2) . . . . ?
Ni1 O3 C27 O4 -10.2(5) . . . . ?
Ni1 O3 C27 C28 169.8(3) . . . . ?
Ni1 N1 C7 C6 0.2(3) . . . . ?
Ni1 N1 C8 C9 -69.3(2) . . . . ?
Ni1 N2 C10 C9 60.3(3) . . . . ?
Ni2 O1 C1 C2 61.8(3) . . . . ?
Ni2 O1 C1 C6 -118.5(2) . . . . ?
Ni2 O2 C13 C14 170.07(16) . . . . ?
Ni2 O2 C13 C18 -10.0(3) . . . . ?
Ni2 O6 C25 O7 -25.1(4) . . . . ?
Ni2 O6 C25 C26 154.3(2) . . . . ?
Ni2 N3 C19 C18 0.6(4) . . . . ?
Ni2 N3 C20 C21 -69.9(3) . . . . ?
Ni2 N4 C22 C21 61.4(3) . . . . ?
F1 C4 C5 C6 -179.4(2) . . . . ?
F2 C16 C17 C18 -179.9(2) . . . . ?
O1 C1 C2 C3 -178.4(2) . . . . ?
O1 C1 C6 C5 178.8(2) . . . . ?
O1 C1 C6 C7 -5.0(4) . . . . ?
O2 C13 C14 C15 -179.8(2) . . . . ?
O2 C13 C18 C17 179.8(2) . . . . ?
O2 C13 C18 C19 -3.3(4) . . . . ?
N1 C8 C9 C10 61.6(3) . . . . ?
N3 C20 C21 C22 61.5(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C1 C6 C7 N1 11.1(4) . . . . ?
C2 C1 C6 C5 -1.6(3) . . . . ?
C2 C1 C6 C7 174.6(2) . . . . ?
C2 C3 C4 F1 179.7(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -176.4(2) . . . . ?
C5 C6 C7 N1 -172.5(2) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C7 N1 C8 C9 102.2(3) . . . . ?
C8 N1 C7 C6 -170.6(2) . . . . ?
C8 C9 C10 N2 -62.1(3) . . . . ?
C11 N2 C10 C9 -60.4(3) . . . . ?
C12 N2 C10 C9 -178.0(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C13 C18 C19 N3 8.5(4) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C14 C13 C18 C19 176.6(2) . . . . ?
C14 C15 C16 F2 180.0(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C16 C17 C18 C19 -177.4(2) . . . . ?
C17 C18 C19 N3 -174.5(3) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C19 N3 C20 C21 102.5(3) . . . . ?
C20 N3 C19 C18 -171.0(3) . . . . ?
C20 C21 C22 N4 -61.9(4) . . . . ?
C23 N4 C22 C21 -178.7(3) . . . . ?
C24 N4 C22 C21 -60.7(4) . . . . ?
Ni3 O8 C29 C30 -172.35(19) . . . . ?
Ni3 O8 C29 C34 7.1(3) . . . . ?
Ni3 O9 C41 C42 -63.3(2) . . . . ?
Ni3 O9 C41 C46 117.0(2) . . . . ?
Ni3 O10 C53 O11 6.8(4) . . . . ?
Ni3 O10 C53 C54 -173.3(2) . . . . ?
Ni3 N5 C35 C34 -3.5(4) . . . . ?
Ni3 N5 C36 C37 71.7(3) . . . . ?
Ni3 N6 C38 C37 -56.9(3) . . . . ?
Ni4 O8 C29 C30 -66.1(3) . . . . ?
Ni4 O8 C29 C34 113.4(2) . . . . ?
Ni4 O9 C41 C42 -171.87(16) . . . . ?
Ni4 O9 C41 C46 8.5(3) . . . . ?
Ni4 O13 C55 O14 13.9(5) . . . . ?
Ni4 O13 C55 C56 -166.0(3) . . . . ?
Ni4 N7 C47 C46 -1.5(4) . . . . ?
Ni4 N7 C48 C49 72.7(3) . . . . ?
Ni4 N8 C50 C49 -58.4(3) . . . . ?
F3 C32 C33 C34 -179.2(3) . . . . ?
F4 C44 C45 C46 -180.0(3) . . . . ?
O8 C29 C30 C31 177.2(3) . . . . ?
O8 C29 C34 C33 -176.4(2) . . . . ?
O8 C29 C34 C35 8.3(4) . . . . ?
O9 C41 C42 C43 177.8(2) . . . . ?
O9 C41 C46 C45 -179.1(2) . . . . ?
O9 C41 C46 C47 3.7(4) . . . . ?
N5 C36 C37 C38 -66.6(3) . . . . ?
N7 C48 C49 C50 -64.4(3) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C29 C34 C35 N5 -10.4(4) . . . . ?
C30 C29 C34 C33 3.1(4) . . . . ?
C30 C29 C34 C35 -172.3(3) . . . . ?
C30 C31 C32 F3 -179.9(3) . . . . ?
C30 C31 C32 C33 1.7(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C33 C34 C29 -1.6(4) . . . . ?
C32 C33 C34 C35 174.1(3) . . . . ?
C33 C34 C35 N5 174.1(3) . . . . ?
C34 C29 C30 C31 -2.3(4) . . . . ?
C35 N5 C36 C37 -99.9(3) . . . . ?
C36 N5 C35 C34 167.2(3) . . . . ?
C36 C37 C38 N6 63.9(3) . . . . ?
C39 N6 C38 C37 -178.2(3) . . . . ?
C40 N6 C38 C37 64.0(3) . . . . ?
C41 C42 C43 C44 2.2(4) . . . . ?
C41 C46 C47 N7 -7.5(4) . . . . ?
C42 C41 C46 C45 1.3(3) . . . . ?
C42 C41 C46 C47 -175.9(2) . . . . ?
C42 C43 C44 F4 178.8(2) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C44 C45 C46 C47 177.6(3) . . . . ?
C45 C46 C47 N7 175.2(3) . . . . ?
C46 C41 C42 C43 -2.5(3) . . . . ?
C47 N7 C48 C49 -98.8(3) . . . . ?
C48 N7 C47 C46 168.9(3) . . . . ?
C48 C49 C50 N8 62.1(4) . . . . ?
C51 N8 C50 C49 -178.5(3) . . . . ?
C52 N8 C50 C49 64.6(4) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.499 0.000 0.500 587 135 '1 C6H14,2 CH2Cl2'
2 0.000 1.000 0.000 30 10 '1 H2O'
3 0.387 0.071 0.951 17 0 ' '
4 0.613 0.929 0.049 18 0 ' '
