#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:39:47 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/76/7127678.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_7127678
loop_
_publ_author_name
'Wilson, Jessica R.'
'Zeller, Matthias'
'Szymczak, Nathaniel K.'
_publ_section_title
;
 Hydrogen-bonded nickel(I) complexes.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              753
_journal_page_last               756
_journal_paper_doi               10.1039/d0cc07216h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C36 H33 F N7 Ni, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H49 F N7 Ni O2'
_chemical_formula_weight         785.62
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.369(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9266(7)
_cell_length_b                   11.3139(3)
_cell_length_c                   25.9903(12)
_cell_measurement_reflns_used    4330
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      65.2610
_cell_measurement_theta_min      3.4170
_cell_volume                     3797.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1573
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            57192
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.450
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             1660
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, pentane'
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6999
_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1008P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4293
_reflns_number_total             6999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07216h2.cif
_cod_data_source_block           jrw3015_disorder1
_cod_depositor_comments
'Adding full bibliography for 7127678--7127684.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127678
_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_min   0.902
_shelx_estimated_absorpt_t_max   0.988
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.57918(6) 0.43124(5) 0.32476(2) 0.0349(2) Uani 1 1 d . . . . .
F1 F 0.61297(18) 0.30202(17) 0.38078(8) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.5459(3) 0.5596(2) 0.26998(12) 0.0324(7) Uani 1 1 d . . . . .
N2 N 0.4207(3) 0.4068(2) 0.31954(12) 0.0341(8) Uani 1 1 d . . . . .
N3 N 0.4153(3) 0.2468(3) 0.37343(13) 0.0353(8) Uani 1 1 d . . . . .
H1D H 0.490(4) 0.265(4) 0.3794(19) 0.053 Uiso 1 1 d . U . . .
N4 N 0.6776(3) 0.3728(2) 0.26974(12) 0.0339(7) Uani 1 1 d . . . . .
N5 N 0.7651(3) 0.2401(3) 0.32138(13) 0.0362(8) Uani 1 1 d . . . . .
H1C H 0.705(4) 0.263(4) 0.342(2) 0.054 Uiso 1 1 d . U . . .
N6 N 0.6227(3) 0.5815(2) 0.36867(12) 0.0327(7) Uani 1 1 d . . . . .
N7 N 0.6352(3) 0.4874(3) 0.44632(13) 0.0366(8) Uani 1 1 d . . . . .
H1 H 0.618(4) 0.428(5) 0.426(2) 0.055 Uiso 1 1 d . U . . .
C1 C 0.4359(3) 0.5902(3) 0.27309(16) 0.0360(9) Uani 1 1 d . . . . .
H1A H 0.410318 0.624411 0.239881 0.043 Uiso 1 1 calc R U . . .
H1B H 0.427758 0.650548 0.300214 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3726(3) 0.4824(3) 0.28524(15) 0.0356(9) Uani 1 1 d . . . . .
C3 C 0.2734(3) 0.4661(3) 0.26548(16) 0.0375(10) Uani 1 1 d . . . . .
H3 H 0.243506 0.520152 0.241175 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2177(3) 0.3686(3) 0.28182(16) 0.0386(9) Uani 1 1 d . . . . .
H4 H 0.149829 0.353703 0.267903 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2618(3) 0.2944(3) 0.31819(16) 0.0381(10) Uani 1 1 d . . . . .
H5 H 0.224048 0.228645 0.330201 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3621(3) 0.3158(3) 0.33748(15) 0.0344(9) Uani 1 1 d . . . . .
C7 C 0.3757(3) 0.1586(3) 0.40547(15) 0.0344(9) Uani 1 1 d . . . . .
C8 C 0.2755(4) 0.1587(3) 0.42349(16) 0.0385(10) Uani 1 1 d . . . . .
H8 H 0.228796 0.220700 0.414222 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2444(4) 0.0672(4) 0.45513(17) 0.0451(11) Uani 1 1 d . . . . .
H9 H 0.175745 0.066536 0.466808 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3118(4) -0.0229(4) 0.46990(17) 0.0471(12) Uani 1 1 d . . . . .
H10 H 0.289516 -0.085247 0.491271 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4115(4) -0.0209(3) 0.45318(16) 0.0432(11) Uani 1 1 d . . . . .
H11 H 0.458568 -0.081618 0.463681 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4442(4) 0.0687(3) 0.42121(16) 0.0387(9) Uani 1 1 d . . . . .
H12 H 0.513244 0.068946 0.409986 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5666(3) 0.5050(3) 0.21985(15) 0.0353(9) Uani 1 1 d . . . . .
H13A H 0.577360 0.567807 0.194092 0.042 Uiso 1 1 calc R U . . .
H13B H 0.505783 0.457643 0.207934 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6603(3) 0.4271(3) 0.22382(15) 0.0336(9) Uani 1 1 d . . . . .
C15 C 0.7206(3) 0.4083(3) 0.18155(15) 0.0362(9) Uani 1 1 d . . . . .
H15 H 0.707923 0.450299 0.150279 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7999(3) 0.3260(3) 0.18655(16) 0.0376(9) Uani 1 1 d . . . . .
H16 H 0.841373 0.309602 0.158069 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8187(3) 0.2684(3) 0.23218(15) 0.0354(9) Uani 1 1 d . . . . .
H17 H 0.873008 0.211973 0.235577 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7569(3) 0.2936(3) 0.27405(15) 0.0331(9) Uani 1 1 d . . . . .
C19 C 0.8413(3) 0.1621(3) 0.34170(15) 0.0331(9) Uani 1 1 d . . . . .
C20 C 0.9439(3) 0.1601(3) 0.32811(17) 0.0391(10) Uani 1 1 d . . . . .
H20 H 0.966934 0.212718 0.302478 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0125(4) 0.0820(3) 0.35173(16) 0.0408(10) Uani 1 1 d . . . . .
H21 H 1.082249 0.080305 0.341568 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9818(4) 0.0059(3) 0.39006(16) 0.0415(10) Uani 1 1 d . . . . .
H22 H 1.029936 -0.047188 0.406208 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8805(4) 0.0085(3) 0.40429(16) 0.0403(10) Uani 1 1 d . . . . .
H23 H 0.858748 -0.042530 0.430787 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8096(4) 0.0850(3) 0.38036(16) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.739612 0.085170 0.390144 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6145(4) 0.6606(3) 0.28214(15) 0.0374(9) Uani 1 1 d . . . . .
H25A H 0.586699 0.732289 0.264698 0.045 Uiso 1 1 calc R U . . .
H25B H 0.684050 0.644665 0.269106 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6234(3) 0.6816(3) 0.33913(15) 0.0340(9) Uani 1 1 d . . . . .
C27 C 0.6355(3) 0.7933(3) 0.36044(15) 0.0350(9) Uani 1 1 d . . . . .
H27 H 0.635342 0.861435 0.339049 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6479(3) 0.8040(3) 0.41298(16) 0.0374(9) Uani 1 1 d . . . . .
H28 H 0.656497 0.879945 0.428175 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6478(3) 0.7046(3) 0.44372(16) 0.0367(9) Uani 1 1 d . . . . .
H29 H 0.655127 0.711078 0.480129 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6366(3) 0.5927(3) 0.41978(15) 0.0343(9) Uani 1 1 d . . . . .
C31 C 0.6551(3) 0.4654(3) 0.49884(15) 0.0332(9) Uani 1 1 d . . . . .
C32 C 0.7264(3) 0.5281(3) 0.52987(16) 0.0364(9) Uani 1 1 d . . . . .
H32 H 0.761480 0.593998 0.516123 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7463(4) 0.4950(3) 0.58073(16) 0.0390(10) Uani 1 1 d . . . . .
H33 H 0.795200 0.538357 0.601502 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6955(4) 0.3988(3) 0.60161(16) 0.0406(10) Uani 1 1 d . . . . .
H34 H 0.708984 0.376493 0.636473 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6251(4) 0.3365(3) 0.57083(16) 0.0412(10) Uani 1 1 d . . . . .
H35 H 0.590416 0.270411 0.584649 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6043(3) 0.3689(3) 0.52021(16) 0.0384(10) Uani 1 1 d . . . . .
H36 H 0.555043 0.325436 0.499720 0.046 Uiso 1 1 calc R U . . .
O1 O 0.9292(3) 0.6695(2) 0.27864(12) 0.0517(8) Uani 1 1 d . . . . .
C37 C 0.9277(4) 0.5435(3) 0.28036(19) 0.0509(12) Uani 1 1 d . . . . .
H37A H 0.995434 0.510999 0.270876 0.061 Uiso 1 1 calc R U . . .
H37B H 0.873321 0.511972 0.256181 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9051(6) 0.5106(4) 0.3353(2) 0.081(2) Uani 1 1 d . . . . .
H38A H 0.830714 0.492763 0.338498 0.097 Uiso 1 1 calc R U . . .
H38B H 0.946258 0.440829 0.346658 0.097 Uiso 1 1 calc R U . . .
C39 C 0.9352(6) 0.6151(5) 0.3656(2) 0.0770(18) Uani 1 1 d . . . . .
H39A H 1.009027 0.611097 0.377138 0.092 Uiso 1 1 calc R U . . .
H39B H 0.892365 0.622687 0.396132 0.092 Uiso 1 1 calc R U . . .
C40 C 0.9163(4) 0.7157(4) 0.32941(18) 0.0498(12) Uani 1 1 d . . . . .
H40A H 0.845312 0.747116 0.332560 0.060 Uiso 1 1 calc R U . . .
H40B H 0.966366 0.780273 0.336933 0.060 Uiso 1 1 calc R U . . .
O2 O 1.0678(3) 0.2949(4) 0.48543(19) 0.0583(12) Uani 0.814(8) 1 d D U P A 1
C41 C 0.9970(6) 0.2223(5) 0.5121(3) 0.0522(15) Uani 0.814(8) 1 d D U P A 1
H41A H 1.019496 0.214075 0.548824 0.063 Uiso 0.814(8) 1 calc R U P A 1
H41B H 0.992347 0.142598 0.496448 0.063 Uiso 0.814(8) 1 calc R U P A 1
C42 C 0.8941(7) 0.2847(7) 0.5070(3) 0.0630(18) Uani 0.814(8) 1 d D U P A 1
H42A H 0.837049 0.226657 0.502960 0.076 Uiso 0.814(8) 1 calc R U P A 1
H42B H 0.882700 0.333313 0.537932 0.076 Uiso 0.814(8) 1 calc R U P A 1
C43 C 0.8980(7) 0.3611(7) 0.4604(3) 0.0515(18) Uani 0.814(8) 1 d D U P A 1
H43A H 0.878621 0.443555 0.468467 0.062 Uiso 0.814(8) 1 calc R U P A 1
H43B H 0.850781 0.331108 0.432428 0.062 Uiso 0.814(8) 1 calc R U P A 1
C44 C 1.0101(6) 0.3538(6) 0.4454(3) 0.0494(15) Uani 0.814(8) 1 d D U P A 1
H44A H 1.014887 0.309589 0.412723 0.059 Uiso 0.814(8) 1 calc R U P A 1
H44B H 1.038191 0.434171 0.440435 0.059 Uiso 0.814(8) 1 calc R U P A 1
O2B O 0.9578(17) 0.2575(18) 0.5335(8) 0.060(3) Uani 0.186(8) 1 d D U P A 2
C41B C 0.869(2) 0.263(4) 0.4967(12) 0.055(3) Uani 0.186(8) 1 d D U P A 2
H41C H 0.808073 0.297777 0.512684 0.066 Uiso 0.186(8) 1 calc R U P A 2
H41D H 0.850817 0.183024 0.483565 0.066 Uiso 0.186(8) 1 calc R U P A 2
C42B C 0.906(3) 0.340(4) 0.4545(15) 0.053(3) Uani 0.186(8) 1 d D U P A 2
H42C H 0.872275 0.317374 0.421096 0.064 Uiso 0.186(8) 1 calc R U P A 2
H42D H 0.890126 0.423842 0.461515 0.064 Uiso 0.186(8) 1 calc R U P A 2
C43B C 1.020(3) 0.322(3) 0.4535(14) 0.053(3) Uani 0.186(8) 1 d D U P A 2
H43C H 1.057204 0.398011 0.455904 0.063 Uiso 0.186(8) 1 calc R U P A 2
H43D H 1.038731 0.280389 0.421693 0.063 Uiso 0.186(8) 1 calc R U P A 2
C44B C 1.043(2) 0.245(3) 0.5013(11) 0.056(3) Uani 0.186(8) 1 d D U P A 2
H44C H 1.052029 0.161386 0.491289 0.067 Uiso 0.186(8) 1 calc R U P A 2
H44D H 1.107860 0.272115 0.519540 0.067 Uiso 0.186(8) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N2 123.38(13) . . ?
N4 Ni1 N1 82.21(12) . . ?
N2 Ni1 N1 82.59(13) . . ?
N4 Ni1 F1 98.13(10) . . ?
N2 Ni1 F1 97.46(11) . . ?
N1 Ni1 F1 179.55(10) . . ?
N4 Ni1 N6 118.36(13) . . ?
N2 Ni1 N6 112.61(12) . . ?
N1 Ni1 N6 81.36(12) . . ?
F1 Ni1 N6 98.21(10) . . ?
C1 N1 C25 112.4(3) . . ?
C1 N1 C13 111.0(3) . . ?
C25 N1 C13 112.6(3) . . ?
C1 N1 Ni1 107.6(2) . . ?
C25 N1 Ni1 106.9(2) . . ?
C13 N1 Ni1 105.9(2) . . ?
C2 N2 C6 116.7(4) . . ?
C2 N2 Ni1 112.5(3) . . ?
C6 N2 Ni1 129.6(3) . . ?
C6 N3 C7 128.1(4) . . ?
C6 N3 H1D 116(3) . . ?
C7 N3 H1D 115(3) . . ?
C14 N4 C18 117.9(3) . . ?
C14 N4 Ni1 112.5(3) . . ?
C18 N4 Ni1 129.6(3) . . ?
C18 N5 C19 129.8(4) . . ?
C18 N5 H1C 110(3) . . ?
C19 N5 H1C 121(3) . . ?
C30 N6 C26 118.3(3) . . ?
C30 N6 Ni1 129.4(2) . . ?
C26 N6 Ni1 111.8(2) . . ?
C30 N7 C31 129.5(3) . . ?
C30 N7 H1 112(3) . . ?
C31 N7 H1 118(3) . . ?
N1 C1 C2 110.8(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C3 123.5(4) . . ?
N2 C2 C1 114.0(4) . . ?
C3 C2 C1 122.4(4) . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N2 C6 N3 112.9(4) . . ?
N2 C6 C5 121.8(4) . . ?
N3 C6 C5 125.2(4) . . ?
C8 C7 C12 119.2(4) . . ?
C8 C7 N3 124.3(4) . . ?
C12 C7 N3 116.5(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
N1 C13 C14 111.1(3) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 123.4(4) . . ?
N4 C14 C13 115.6(3) . . ?
C15 C14 C13 121.0(3) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C18 N5 113.2(3) . . ?
N4 C18 C17 121.3(4) . . ?
N5 C18 C17 125.4(4) . . ?
C20 C19 C24 118.9(4) . . ?
C20 C19 N5 125.1(3) . . ?
C24 C19 N5 115.9(4) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
N1 C25 C26 110.9(3) . . ?
N1 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N6 C26 C27 122.3(4) . . ?
N6 C26 C25 114.8(3) . . ?
C27 C26 C25 122.9(3) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N6 C30 N7 114.3(3) . . ?
N6 C30 C29 121.9(3) . . ?
N7 C30 C29 123.8(4) . . ?
C32 C31 C36 118.5(4) . . ?
C32 C31 N7 124.3(3) . . ?
C36 C31 N7 117.0(4) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C37 O1 C40 109.4(3) . . ?
O1 C37 C38 106.2(4) . . ?
O1 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 104.6(4) . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C38 C39 C40 104.2(4) . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O1 C40 C39 106.2(4) . . ?
O1 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O1 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C44 O2 C41 107.3(5) . . ?
O2 C41 C42 105.5(5) . . ?
O2 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O2 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
C43 C42 C41 106.6(7) . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 C44 104.0(7) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O2 C44 C43 108.4(6) . . ?
O2 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O2 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C44B O2B C41B 103.1(18) . . ?
O2B C41B C42B 103.8(18) . . ?
O2B C41B H41C 111.0 . . ?
C42B C41B H41C 111.0 . . ?
O2B C41B H41D 111.0 . . ?
C42B C41B H41D 111.0 . . ?
H41C C41B H41D 109.0 . . ?
C43B C42B C41B 106.2(19) . . ?
C43B C42B H42C 110.5 . . ?
C41B C42B H42C 110.5 . . ?
C43B C42B H42D 110.5 . . ?
C41B C42B H42D 110.5 . . ?
H42C C42B H42D 108.7 . . ?
C42B C43B C44B 103.2(18) . . ?
C42B C43B H43C 111.1 . . ?
C44B C43B H43C 111.1 . . ?
C42B C43B H43D 111.1 . . ?
C44B C43B H43D 111.1 . . ?
H43C C43B H43D 109.1 . . ?
O2B C44B C43B 106.7(17) . . ?
O2B C44B H44C 110.4 . . ?
C43B C44B H44C 110.4 . . ?
O2B C44B H44D 110.4 . . ?
C43B C44B H44D 110.4 . . ?
H44C C44B H44D 108.6 . . ?
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 N4 2.062(3) . ?
Ni1 N2 2.066(4) . ?
Ni1 N1 2.067(3) . ?
Ni1 F1 2.097(2) . ?
Ni1 N6 2.111(3) . ?
N1 C1 1.469(5) . ?
N1 C25 1.473(5) . ?
N1 C13 1.476(5) . ?
N2 C2 1.366(5) . ?
N2 C6 1.371(5) . ?
N3 C6 1.379(5) . ?
N3 C7 1.410(5) . ?
N3 H1D 1.00(6) . ?
N4 C14 1.353(5) . ?
N4 C18 1.363(5) . ?
N5 C18 1.371(5) . ?
N5 C19 1.409(5) . ?
N5 H1C 0.99(6) . ?
N6 C30 1.339(5) . ?
N6 C26 1.369(5) . ?
N7 C30 1.377(5) . ?
N7 C31 1.401(5) . ?
N7 H1 0.88(5) . ?
C1 C2 1.510(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.373(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.396(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.498(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.390(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(6) . ?
C17 H17 0.9500 . ?
C19 C20 1.387(6) . ?
C19 C24 1.404(6) . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.500(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.386(5) . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(5) . ?
C29 H29 0.9500 . ?
C31 C32 1.393(6) . ?
C31 C36 1.400(5) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1 C37 1.427(5) . ?
O1 C40 1.435(6) . ?
C37 C38 1.515(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.464(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.490(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O2 C44 1.420(8) . ?
O2 C41 1.431(8) . ?
C41 C42 1.507(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.490(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O2B C44B 1.422(19) . ?
O2B C41B 1.46(2) . ?
C41B C42B 1.50(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.48(2) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.54(2) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
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
C25 N1 C1 C2 -153.5(3) . . . . ?
C13 N1 C1 C2 79.4(4) . . . . ?
Ni1 N1 C1 C2 -36.1(4) . . . . ?
C6 N2 C2 C3 -5.2(5) . . . . ?
Ni1 N2 C2 C3 163.6(3) . . . . ?
C6 N2 C2 C1 171.4(3) . . . . ?
Ni1 N2 C2 C1 -19.8(4) . . . . ?
N1 C1 C2 N2 38.2(4) . . . . ?
N1 C1 C2 C3 -145.2(4) . . . . ?
N2 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C4 -175.1(4) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C2 N2 C6 N3 -177.5(3) . . . . ?
Ni1 N2 C6 N3 16.0(5) . . . . ?
C2 N2 C6 C5 5.9(5) . . . . ?
Ni1 N2 C6 C5 -160.5(3) . . . . ?
C7 N3 C6 N2 169.2(3) . . . . ?
C7 N3 C6 C5 -14.4(6) . . . . ?
C4 C5 C6 N2 -2.8(6) . . . . ?
C4 C5 C6 N3 -178.9(4) . . . . ?
C6 N3 C7 C8 -29.7(6) . . . . ?
C6 N3 C7 C12 152.8(4) . . . . ?
C12 C7 C8 C9 -2.4(6) . . . . ?
N3 C7 C8 C9 -179.8(4) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C8 C7 C12 C11 1.8(6) . . . . ?
N3 C7 C12 C11 179.4(4) . . . . ?
C1 N1 C13 C14 -154.8(3) . . . . ?
C25 N1 C13 C14 78.2(4) . . . . ?
Ni1 N1 C13 C14 -38.3(3) . . . . ?
C18 N4 C14 C15 -1.6(5) . . . . ?
Ni1 N4 C14 C15 176.0(3) . . . . ?
C18 N4 C14 C13 174.8(3) . . . . ?
Ni1 N4 C14 C13 -7.7(4) . . . . ?
N1 C13 C14 N4 31.8(4) . . . . ?
N1 C13 C14 C15 -151.7(3) . . . . ?
N4 C14 C15 C16 2.5(6) . . . . ?
C13 C14 C15 C16 -173.6(3) . . . . ?
C14 C15 C16 C17 -1.6(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C14 N4 C18 N5 -177.4(3) . . . . ?
Ni1 N4 C18 N5 5.5(5) . . . . ?
C14 N4 C18 C17 -0.3(5) . . . . ?
Ni1 N4 C18 C17 -177.3(3) . . . . ?
C19 N5 C18 N4 -174.0(3) . . . . ?
C19 N5 C18 C17 9.0(6) . . . . ?
C16 C17 C18 N4 1.1(6) . . . . ?
C16 C17 C18 N5 177.9(4) . . . . ?
C18 N5 C19 C20 28.8(6) . . . . ?
C18 N5 C19 C24 -154.2(4) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
N5 C19 C20 C21 178.0(4) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C19 -1.0(6) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
N5 C19 C24 C23 -177.2(3) . . . . ?
C1 N1 C25 C26 77.1(4) . . . . ?
C13 N1 C25 C26 -156.6(3) . . . . ?
Ni1 N1 C25 C26 -40.8(4) . . . . ?
C30 N6 C26 C27 -1.5(6) . . . . ?
Ni1 N6 C26 C27 171.0(3) . . . . ?
C30 N6 C26 C25 176.1(4) . . . . ?
Ni1 N6 C26 C25 -11.5(4) . . . . ?
N1 C25 C26 N6 35.6(5) . . . . ?
N1 C25 C26 C27 -146.8(4) . . . . ?
N6 C26 C27 C28 0.4(6) . . . . ?
C25 C26 C27 C28 -177.0(4) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C26 N6 C30 N7 -179.7(4) . . . . ?
Ni1 N6 C30 N7 9.4(6) . . . . ?
C26 N6 C30 C29 2.5(6) . . . . ?
Ni1 N6 C30 C29 -168.5(3) . . . . ?
C31 N7 C30 N6 174.4(4) . . . . ?
C31 N7 C30 C29 -7.8(7) . . . . ?
C28 C29 C30 N6 -2.3(7) . . . . ?
C28 C29 C30 N7 -179.9(4) . . . . ?
C30 N7 C31 C32 -33.4(7) . . . . ?
C30 N7 C31 C36 150.7(4) . . . . ?
C36 C31 C32 C33 0.2(6) . . . . ?
N7 C31 C32 C33 -175.6(4) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C32 C31 C36 C35 -0.5(6) . . . . ?
N7 C31 C36 C35 175.6(4) . . . . ?
C40 O1 C37 C38 4.0(6) . . . . ?
O1 C37 C38 C39 -21.7(7) . . . . ?
C37 C38 C39 C40 30.3(7) . . . . ?
C37 O1 C40 C39 15.1(6) . . . . ?
C38 C39 C40 O1 -28.4(7) . . . . ?
C44 O2 C41 C42 -29.7(7) . . . . ?
O2 C41 C42 C43 23.5(8) . . . . ?
C41 C42 C43 C44 -8.6(8) . . . . ?
C41 O2 C44 C43 24.7(7) . . . . ?
C42 C43 C44 O2 -9.3(8) . . . . ?
C44B O2B C41B C42B -42(3) . . . . ?
O2B C41B C42B C43B 30(4) . . . . ?
C41B C42B C43B C44B -7(4) . . . . ?
C41B O2B C44B C43B 37(3) . . . . ?
C42B C43B C44B O2B -19(4) . . . . ?
