#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:17:47 +0100 (vie 04 de feb de 2022) $
#$Revision: 272602 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/39/7243999.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_7243999
loop_
_publ_author_name
'Melvin, Marissa K.'
'Skelton, Brian W.'
'Eggers, Paul K.'
'Raston, Colin L.'
_publ_section_title
;
 Synthesis, crystallization and Hirshfeld surface analysis of transition
 metal carboxylate pentapyridines
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              57
_journal_page_last               69
_journal_paper_doi               10.1039/D1CE01248G
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C30 H26 N5 Ni O3, C F3 O3 S, 2.27(H2 O)'
_chemical_formula_sum            'C31 H30.54 F3 N5 Ni O8.27 S'
_chemical_formula_weight         753.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1z8j3w
_audit_creation_date             2014-05-15T08:25:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-02-23 deposited with the CCDC.	2021-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                104.917(2)
_cell_angle_beta                 98.643(2)
_cell_angle_gamma                113.012(3)
_cell_formula_units_Z            2
_cell_length_a                   11.0416(3)
_cell_length_b                   11.7979(4)
_cell_length_c                   14.2305(3)
_cell_measurement_reflns_used    16651
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.35
_cell_measurement_theta_min      3.703
_cell_volume                     1581.79(9)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0543896
_diffrn_orient_matrix_UB_12      -0.0131717
_diffrn_orient_matrix_UB_13      0.0189036
_diffrn_orient_matrix_UB_21      0.0455229
_diffrn_orient_matrix_UB_22      0.0680944
_diffrn_orient_matrix_UB_23      0.0183092
_diffrn_orient_matrix_UB_31      -0.0161732
_diffrn_orient_matrix_UB_32      0.0064731
_diffrn_orient_matrix_UB_33      0.0468848
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52816
_diffrn_reflns_theta_full        37
_diffrn_reflns_theta_max         37.68
_diffrn_reflns_theta_min         3.48
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
       CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             777
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         16092
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.5428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                12113
_reflns_number_total             16092
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1ce01248g2.cif
_cod_data_source_block           nicooh
_cod_depositor_comments
'Adding full bibliography for 7243997--7243999.cif.'
_cod_original_cell_volume        1581.79(8)
_cod_database_code               7243999
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.592254(15) 0.370542(16) 0.734326(12) 0.01648(4) Uani 1 1 d . . .
N11 N 0.40325(10) 0.36678(11) 0.70723(8) 0.01831(18) Uani 1 1 d . . .
C12 C 0.39203(12) 0.47982(13) 0.73611(11) 0.0203(2) Uani 1 1 d . . .
C13 C 0.26492(13) 0.48024(14) 0.71512(11) 0.0230(2) Uani 1 1 d . . .
H13 H 0.2587 0.5607 0.7329 0.028 Uiso 1 1 calc R . .
C14 C 0.14758(13) 0.36169(14) 0.66790(10) 0.0208(2) Uani 1 1 d . . .
C15 C 0.16052(13) 0.24660(14) 0.64097(11) 0.0229(2) Uani 1 1 d . . .
H15 H 0.0811 0.1644 0.6099 0.027 Uiso 1 1 calc R . .
C16 C 0.29012(12) 0.25131(13) 0.65952(10) 0.0193(2) Uani 1 1 d . . .
C17 C 0.00560(13) 0.35516(14) 0.64809(11) 0.0239(2) Uani 1 1 d . . .
O11 O -0.00941(11) 0.44305(13) 0.62308(11) 0.0358(3) Uani 1 1 d D . .
O12 O -0.08762(11) 0.25845(11) 0.65827(10) 0.0322(2) Uani 1 1 d . . .
C20 C 0.52506(13) 0.60791(13) 0.79427(12) 0.0240(3) Uani 1 1 d . . .
C21 C 0.48903(16) 0.72331(15) 0.82279(16) 0.0361(4) Uani 1 1 d . . .
H21A H 0.4235 0.7065 0.863 0.054 Uiso 1 1 calc R . .
H21B H 0.4481 0.7326 0.7609 0.054 Uiso 1 1 calc R . .
H21C H 0.5725 0.8044 0.8626 0.054 Uiso 1 1 calc R . .
C60 C 0.30795(12) 0.12471(13) 0.62791(10) 0.0205(2) Uani 1 1 d . . .
C61 C 0.16682(14) 0.00495(14) 0.57544(12) 0.0275(3) Uani 1 1 d . . .
H61A H 0.1787 -0.0752 0.5557 0.041 Uiso 1 1 calc R . .
H61B H 0.122 0.0143 0.515 0.041 Uiso 1 1 calc R . .
H61C H 0.1099 -0.0005 0.6223 0.041 Uiso 1 1 calc R . .
N21 N 0.67077(11) 0.54186(11) 0.69834(9) 0.0213(2) Uani 1 1 d . . .
C22 C 0.62583(14) 0.63265(14) 0.72830(12) 0.0255(3) Uani 1 1 d . . .
C23 C 0.67584(19) 0.74764(19) 0.70618(19) 0.0456(5) Uani 1 1 d . . .
H23 H 0.6427 0.8105 0.7267 0.055 Uiso 1 1 calc R . .
C24 C 0.7745(2) 0.7702(2) 0.6540(2) 0.0559(7) Uani 1 1 d . . .
H24 H 0.8078 0.8476 0.6372 0.067 Uiso 1 1 calc R . .
C25 C 0.82351(18) 0.6796(2) 0.62692(16) 0.0400(4) Uani 1 1 d . . .
H25 H 0.8923 0.6937 0.5924 0.048 Uiso 1 1 calc R . .
C26 C 0.77001(15) 0.56749(16) 0.65133(12) 0.0273(3) Uani 1 1 d . . .
H26 H 0.8051 0.5055 0.6341 0.033 Uiso 1 1 calc R . .
N31 N 0.64681(11) 0.50831(11) 0.87908(9) 0.0211(2) Uani 1 1 d . . .
C32 C 0.60024(13) 0.59963(14) 0.89097(11) 0.0245(3) Uani 1 1 d . . .
C33 C 0.62921(18) 0.68875(18) 0.98695(14) 0.0388(4) Uani 1 1 d . . .
H33 H 0.592 0.7498 0.9956 0.047 Uiso 1 1 calc R . .
C34 C 0.7126(2) 0.6880(2) 1.06990(14) 0.0452(5) Uani 1 1 d . . .
H34 H 0.7329 0.7487 1.1355 0.054 Uiso 1 1 calc R . .
C35 C 0.76532(19) 0.59969(19) 1.05672(12) 0.0371(4) Uani 1 1 d . . .
H35 H 0.825 0.5994 1.1121 0.044 Uiso 1 1 calc R . .
C36 C 0.72902(15) 0.51042(15) 0.95996(11) 0.0275(3) Uani 1 1 d . . .
H36 H 0.764 0.4477 0.9504 0.033 Uiso 1 1 calc R . .
N41 N 0.52570(11) 0.23388(11) 0.58785(9) 0.0207(2) Uani 1 1 d . . .
C42 C 0.39767(13) 0.13337(13) 0.55411(10) 0.0201(2) Uani 1 1 d . . .
C43 C 0.35002(15) 0.04087(15) 0.45680(11) 0.0261(3) Uani 1 1 d . . .
H43 H 0.2604 -0.0303 0.4342 0.031 Uiso 1 1 calc R . .
C44 C 0.43458(18) 0.05339(17) 0.39301(11) 0.0305(3) Uani 1 1 d . . .
H44 H 0.4026 -0.0082 0.326 0.037 Uiso 1 1 calc R . .
C45 C 0.56495(18) 0.15571(16) 0.42765(11) 0.0293(3) Uani 1 1 d . . .
H45 H 0.6244 0.1665 0.3853 0.035 Uiso 1 1 calc R . .
C46 C 0.60693(16) 0.24238(15) 0.52585(11) 0.0258(3) Uani 1 1 d . . .
H46 H 0.6979 0.3115 0.5508 0.031 Uiso 1 1 calc R . .
N51 N 0.50807(11) 0.20161(11) 0.77304(8) 0.01857(18) Uani 1 1 d . . .
C52 C 0.37878(12) 0.10894(12) 0.72212(10) 0.0192(2) Uani 1 1 d . . .
C53 C 0.31513(14) 0.00169(14) 0.75158(12) 0.0248(3) Uani 1 1 d . . .
H53 H 0.223 -0.0612 0.7163 0.03 Uiso 1 1 calc R . .
C54 C 0.38689(16) -0.01299(15) 0.83288(12) 0.0280(3) Uani 1 1 d . . .
H54 H 0.3443 -0.0852 0.8543 0.034 Uiso 1 1 calc R . .
C55 C 0.52112(16) 0.07917(15) 0.88197(12) 0.0283(3) Uani 1 1 d . . .
H55 H 0.5735 0.0706 0.9367 0.034 Uiso 1 1 calc R . .
C56 C 0.57785(14) 0.18460(14) 0.84954(11) 0.0242(2) Uani 1 1 d . . .
H56 H 0.6704 0.2477 0.8831 0.029 Uiso 1 1 calc R . .
O1 O 0.77982(10) 0.37040(10) 0.76510(8) 0.02331(19) Uani 1 1 d D . .
H1AO H 0.806(2) 0.3268(19) 0.7219(15) 0.046(6) Uiso 1 1 d D . .
H1BO H 0.847(2) 0.4433(16) 0.7938(17) 0.053(7) Uiso 1 1 d D . .
S2 S 1.09513(8) 0.71285(8) 0.93169(9) 0.03093(17) Uani 0.728(3) 1 d P A 1
O21 O 0.9756(4) 0.6168(4) 0.8496(3) 0.0628(10) Uani 0.728(3) 1 d P A 1
O22 O 1.2236(6) 0.7429(7) 0.9088(4) 0.0486(14) Uani 0.728(3) 1 d P A 1
O23 O 1.0942(2) 0.7006(2) 1.02813(16) 0.0459(5) Uani 0.728(3) 1 d P A 1
C2 C 1.0739(3) 0.8615(3) 0.9411(3) 0.0441(6) Uani 0.728(3) 1 d PU A 1
F21 F 1.1758(6) 0.9625(5) 1.0118(6) 0.0899(18) Uani 0.728(3) 1 d P A 1
F22 F 1.0715(2) 0.8885(2) 0.8574(2) 0.0656(6) Uani 0.728(3) 1 d P A 1
F23 F 0.9573(6) 0.8453(5) 0.9630(5) 0.0980(18) Uani 0.728(3) 1 d P A 1
S3 S 1.0940(2) 0.7245(3) 0.8981(2) 0.0352(5) Uani 0.272(3) 1 d P A 2
O31 O 0.9830(10) 0.6060(10) 0.8895(7) 0.062(3) Uani 0.272(3) 1 d P A 2
O32 O 1.0704(7) 0.7800(10) 0.8184(5) 0.076(3) Uani 0.272(3) 1 d P A 2
O33 O 1.2277(17) 0.7292(16) 0.9206(9) 0.033(2) Uani 0.272(3) 1 d P A 2
C3 C 1.1015(9) 0.8463(9) 1.0099(9) 0.058(2) Uani 0.272(3) 1 d PU A 2
F31 F 1.1212(8) 0.8105(8) 1.0894(5) 0.086(2) Uani 0.272(3) 1 d P A 2
F32 F 0.9797(15) 0.8602(11) 0.9936(12) 0.082(5) Uani 0.272(3) 1 d P A 2
F33 F 1.1962(12) 0.9672(13) 1.0250(14) 0.075(4) Uani 0.272(3) 1 d PU A 2
O2 O -0.13690(19) 0.31698(16) 0.40501(16) 0.0608(4) Uani 1 1 d D . .
H2AO H -0.095(3) 0.374(3) 0.4642(7) 0.091 Uiso 1 1 d D . .
H2BO H -0.121(3) 0.342(3) 0.3570(14) 0.091 Uiso 1 1 d D . .
O3 O -0.1048(6) 0.1109(3) 0.7776(3) 0.132(2) Uani 0.728(3) 1 d P . .
O4 O 0.0550(7) 0.0140(7) 0.7829(5) 0.0598(18) Uani 0.272(3) 1 d P . .
O5 O -0.0329(6) 0.0724(6) 0.7313(5) 0.0495(15) Uani 0.272(3) 1 d P . .
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 0 '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'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 2 0.0494
-1 0 0 0.037
1 -1 0 0.1114
-1 1 0 0.1105
0 -1 1 0.1641
6 8 -18 0.1649
-1 5 -4 0.1554
2 -5 -2 0.137
1 -1 -3 0.1637
-2 1 5 0.1357
3 -1 5 0.0958
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
N11 Ni1 O1 177.84(4) . . ?
N11 Ni1 N41 87.31(4) . . ?
O1 Ni1 N41 93.33(4) . . ?
N11 Ni1 N31 88.95(4) . . ?
O1 Ni1 N31 90.42(4) . . ?
N41 Ni1 N31 176.24(4) . . ?
N11 Ni1 N21 89.37(4) . . ?
O1 Ni1 N21 92.58(4) . . ?
N41 Ni1 N21 98.06(5) . . ?
N31 Ni1 N21 81.54(5) . . ?
N11 Ni1 N51 88.65(4) . . ?
O1 Ni1 N51 89.37(4) . . ?
N41 Ni1 N51 83.21(4) . . ?
N31 Ni1 N51 97.06(4) . . ?
N21 Ni1 N51 177.59(4) . . ?
C16 N11 C12 120.15(10) . . ?
C16 N11 Ni1 119.75(8) . . ?
C12 N11 Ni1 120.10(8) . . ?
N11 C12 C13 121.14(12) . . ?
N11 C12 C20 117.47(10) . . ?
C13 C12 C20 121.39(11) . . ?
C14 C13 C12 119.15(12) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.97(11) . . ?
C15 C14 C17 119.38(12) . . ?
C13 C14 C17 121.63(12) . . ?
C14 C15 C16 119.89(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N11 C16 C15 120.62(12) . . ?
N11 C16 C60 118.32(10) . . ?
C15 C16 C60 121.05(11) . . ?
O11 C17 O12 125.81(13) . . ?
O11 C17 C14 118.16(12) . . ?
O12 C17 C14 116.03(12) . . ?
C21 C20 C12 109.04(11) . . ?
C21 C20 C32 109.76(13) . . ?
C12 C20 C32 111.03(11) . . ?
C21 C20 C22 109.57(12) . . ?
C12 C20 C22 110.68(12) . . ?
C32 C20 C22 106.72(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C61 C60 C52 109.34(11) . . ?
C61 C60 C16 109.79(10) . . ?
C52 C60 C16 109.84(10) . . ?
C61 C60 C42 109.47(11) . . ?
C52 C60 C42 108.98(10) . . ?
C16 C60 C42 109.39(11) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C26 N21 C22 118.84(12) . . ?
C26 N21 Ni1 122.05(10) . . ?
C22 N21 Ni1 119.00(9) . . ?
N21 C22 C23 120.66(14) . . ?
N21 C22 C20 117.43(12) . . ?
C23 C22 C20 121.77(13) . . ?
C24 C23 C22 119.71(16) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.36(16) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.17(15) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
N21 C26 C25 123.15(15) . . ?
N21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C36 N31 C32 118.97(13) . . ?
C36 N31 Ni1 122.13(10) . . ?
C32 N31 Ni1 118.89(10) . . ?
N31 C32 C33 120.34(15) . . ?
N31 C32 C20 117.49(12) . . ?
C33 C32 C20 121.99(14) . . ?
C34 C33 C32 119.72(17) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.71(16) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 117.94(17) . . ?
C34 C35 H35 121 . . ?
C36 C35 H35 121 . . ?
N31 C36 C35 123.18(16) . . ?
N31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C46 N41 C42 118.68(12) . . ?
C46 N41 Ni1 121.89(10) . . ?
C42 N41 Ni1 119.43(9) . . ?
N41 C42 C43 120.86(13) . . ?
N41 C42 C60 117.43(11) . . ?
C43 C42 C60 121.70(12) . . ?
C44 C43 C42 119.50(14) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 119.47(14) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 118.07(14) . . ?
C44 C45 H45 121 . . ?
C46 C45 H45 121 . . ?
N41 C46 C45 123.37(15) . . ?
N41 C46 H46 118.3 . . ?
C45 C46 H46 118.3 . . ?
C56 N51 C52 118.57(11) . . ?
C56 N51 Ni1 121.83(9) . . ?
C52 N51 Ni1 119.56(9) . . ?
N51 C52 C53 121.17(12) . . ?
N51 C52 C60 116.87(11) . . ?
C53 C52 C60 121.91(12) . . ?
C54 C53 C52 119.74(13) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 118.81(13) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 118.50(14) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
N51 C56 C55 123.08(13) . . ?
N51 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
Ni1 O1 H1AO 123.7(16) . . ?
Ni1 O1 H1BO 115.9(17) . . ?
H1AO O1 H1BO 105.3(18) . . ?
O23 S2 O22 115.1(3) . . ?
O23 S2 O21 115.46(18) . . ?
O22 S2 O21 115.5(3) . . ?
O23 S2 C2 104.22(16) . . ?
O22 S2 C2 103.2(3) . . ?
O21 S2 C2 100.5(2) . . ?
F21 C2 F22 106.6(4) . . ?
F21 C2 F23 109.8(5) . . ?
F22 C2 F23 108.6(4) . . ?
F21 C2 S2 110.0(3) . . ?
F22 C2 S2 113.0(2) . . ?
F23 C2 S2 108.7(3) . . ?
O31 S3 O33 115.9(9) . . ?
O31 S3 O32 115.0(5) . . ?
O33 S3 O32 113.6(8) . . ?
O31 S3 C3 104.9(6) . . ?
O33 S3 C3 103.7(6) . . ?
O32 S3 C3 101.4(6) . . ?
F31 C3 F33 111.9(13) . . ?
F31 C3 F32 111.9(10) . . ?
F33 C3 F32 101.8(11) . . ?
F31 C3 S3 109.2(7) . . ?
F33 C3 S3 112.5(9) . . ?
F32 C3 S3 109.4(8) . . ?
H2AO O2 H2BO 117(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 N11 2.0452(10) . ?
Ni1 O1 2.0522(9) . ?
Ni1 N41 2.0899(12) . ?
Ni1 N31 2.0943(12) . ?
Ni1 N21 2.0965(12) . ?
Ni1 N51 2.1001(11) . ?
N11 C16 1.3474(17) . ?
N11 C12 1.3510(16) . ?
C12 C13 1.3925(17) . ?
C12 C20 1.5432(19) . ?
C13 C14 1.3871(19) . ?
C13 H13 0.95 . ?
C14 C15 1.3826(19) . ?
C14 C17 1.5181(17) . ?
C15 C16 1.3918(17) . ?
C15 H15 0.95 . ?
C16 C60 1.5436(18) . ?
C17 O11 1.2393(18) . ?
C17 O12 1.2625(18) . ?
C20 C21 1.5375(19) . ?
C20 C32 1.543(2) . ?
C20 C22 1.551(2) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C60 C61 1.5388(18) . ?
C60 C52 1.5396(19) . ?
C60 C42 1.5438(19) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
N21 C26 1.3435(17) . ?
N21 C22 1.3489(17) . ?
C22 C23 1.390(2) . ?
C23 C24 1.388(3) . ?
C23 H23 0.95 . ?
C24 C25 1.374(3) . ?
C24 H24 0.95 . ?
C25 C26 1.381(2) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
N31 C36 1.3427(19) . ?
N31 C32 1.3487(18) . ?
C32 C33 1.393(2) . ?
C33 C34 1.388(3) . ?
C33 H33 0.95 . ?
C34 C35 1.366(3) . ?
C34 H34 0.95 . ?
C35 C36 1.387(2) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
N41 C46 1.3439(18) . ?
N41 C42 1.3518(17) . ?
C42 C43 1.3927(19) . ?
C43 C44 1.391(2) . ?
C43 H43 0.95 . ?
C44 C45 1.376(2) . ?
C44 H44 0.95 . ?
C45 C46 1.383(2) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
N51 C56 1.3418(17) . ?
N51 C52 1.3488(16) . ?
C52 C53 1.3918(19) . ?
C53 C54 1.390(2) . ?
C53 H53 0.95 . ?
C54 C55 1.380(2) . ?
C54 H54 0.95 . ?
C55 C56 1.388(2) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
O1 H1AO 0.854(15) . ?
O1 H1BO 0.828(15) . ?
S2 O23 1.418(2) . ?
S2 O22 1.431(6) . ?
S2 O21 1.441(3) . ?
S2 C2 1.833(3) . ?
C2 F21 1.301(7) . ?
C2 F22 1.310(4) . ?
C2 F23 1.322(6) . ?
S3 O31 1.414(9) . ?
S3 O33 1.438(17) . ?
S3 O32 1.487(8) . ?
S3 C3 1.814(10) . ?
C3 F31 1.322(13) . ?
C3 F33 1.335(16) . ?
C3 F32 1.410(16) . ?
O2 H2AO 0.851(13) . ?
O2 H2BO 0.824(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1AO O12 0.854(15) 1.883(17) 2.7100(14) 163(2) 1_655
O1 H1BO O21 0.828(15) 1.841(16) 2.660(4) 170(3) .
O1 H1BO O31 0.828(15) 1.893(18) 2.700(9) 165(2) .
O2 H2AO O11 0.851(13) 2.116(9) 2.915(2) 156(3) .
O2 H2BO O11 0.824(16) 2.29(3) 2.826(2) 123(2) 2_566
