#------------------------------------------------------------------------------
#$Date: 2020-10-10 08:31:59 +0300 (Sat, 10 Oct 2020) $
#$Revision: 258301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243625
loop_
_publ_author_name
'Dias, H. V. Rasika'
'Pramanik, Abhijit'
_publ_section_title
;
 Nickel(II) carbonyl, ammonia, and acetonitrile complexes supported by a
 pyridine dipyrrolide pincer ligand
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1741
_journal_page_last               1747
_journal_paper_doi               10.1107/S2056989020013341
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ni (C41 H33 N3) (N H3)]'
_chemical_formula_moiety         'C41 H36 N4 Ni'
_chemical_formula_sum            'C41 H36 N4 Ni'
_chemical_formula_weight         643.45
_chemical_name_common
Ammine[2,2'-(pyridine-2,6-diyl)bis(3,5-di-p-tolylpyrrolido-κN)]nickel(II)
_chemical_name_systematic
Ammine{2,2'-(pyridine-2,6-diyl)bis[3,5-bis(4-methylphenyl)pyrrolido-κN]}nickel(II)
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8140(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9773(6)
_cell_length_b                   14.9441(5)
_cell_length_c                   14.3238(5)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.36
_cell_measurement_theta_min      2.99
_cell_volume                     3256.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  Curved-graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48278
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.876
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plates
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.459
_exptl_crystal_size_mid          0.409
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0562P)²+1.1192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                8502
_reflns_number_total             9931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2799sup1.cif
_cod_data_source_block           pyrr2PyNiNH3
_cod_database_code               2243625
_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   0.760
_shelx_estimated_absorpt_t_max   0.917
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.10799(2) 0.41253(2) 0.93990(2) 0.01428(5) Uani d 1 . .
N N1 0.21118(7) 0.43570(7) 0.90627(7) 0.01684(19) Uani d 1 . .
N N2 0.05856(7) 0.39854(7) 0.80601(7) 0.01515(19) Uani d 1 . .
N N3 -0.00188(7) 0.36827(7) 0.94266(7) 0.01631(19) Uani d 1 . .
N N4 0.14688(8) 0.46458(8) 1.06929(8) 0.0179(2) Uani d 1 . .
H H4A 0.1037(17) 0.4707(17) 1.0960(18) 0.060(7) Uiso d 1 . .
H H4B 0.1871(18) 0.4399(19) 1.1142(19) 0.063(7) Uiso d 1 . .
H H4C 0.1692(16) 0.5156(18) 1.0630(17) 0.056(7) Uiso d 1 . .
C C1 0.29896(8) 0.45061(9) 0.94997(9) 0.0190(2) Uani d 1 . .
C C2 0.33888(8) 0.47073(10) 0.87809(10) 0.0227(3) Uani d 1 . .
H H2 0.399240 0.484362 0.889319 0.027 Uiso calc 1 . .
C C3 0.27366(8) 0.46719(9) 0.78618(9) 0.0188(2) Uani d 1 . .
C C4 0.19592(8) 0.44495(9) 0.80609(9) 0.0171(2) Uani d 1 . .
C C5 0.10722(8) 0.42434(8) 0.74805(9) 0.0162(2) Uani d 1 . .
C C6 0.06831(9) 0.42720(9) 0.64636(9) 0.0185(2) Uani d 1 . .
H H6 0.101605 0.443252 0.604162 0.022 Uiso calc 1 . .
C C7 -0.02032(9) 0.40596(9) 0.60869(9) 0.0200(2) Uani d 1 . .
H H7 -0.047903 0.408038 0.539816 0.024 Uiso calc 1 . .
C C8 -0.06959(8) 0.38168(9) 0.66984(9) 0.0190(2) Uani d 1 . .
H H8 -0.130417 0.368353 0.643358 0.023 Uiso calc 1 . .
C C9 -0.02792(8) 0.37728(8) 0.77075(9) 0.0159(2) Uani d 1 . .
C C10 -0.06230(8) 0.35450(8) 0.85048(9) 0.0162(2) Uani d 1 . .
C C11 -0.14162(8) 0.32195(8) 0.86028(9) 0.0170(2) Uani d 1 . .
C C12 -0.12798(8) 0.31616(9) 0.96247(9) 0.0186(2) Uani d 1 . .
H H12 -0.169888 0.296952 0.993071 0.022 Uiso calc 1 . .
C C13 -0.04184(8) 0.34373(8) 1.01047(9) 0.0172(2) Uani d 1 . .
C C14 0.34369(8) 0.43631(9) 1.05496(9) 0.0196(2) Uani d 1 . .
C C15 0.32402(9) 0.36205(10) 1.10428(10) 0.0225(3) Uani d 1 . .
H H15 0.278667 0.322055 1.070416 0.027 Uiso calc 1 . .
C C16 0.37015(10) 0.34625(10) 1.20222(10) 0.0264(3) Uani d 1 . .
H H16 0.354631 0.296548 1.234851 0.032 Uiso calc 1 . .
C C17 0.43869(9) 0.40205(11) 1.25325(10) 0.0273(3) Uani d 1 . .
C C18 0.45818(9) 0.47588(11) 1.20459(11) 0.0274(3) Uani d 1 . .
H H18 0.504218 0.515165 1.238430 0.033 Uiso calc 1 . .
C C19 0.41132(9) 0.49320(10) 1.10702(10) 0.0233(3) Uani d 1 . .
H H19 0.425507 0.544340 1.075466 0.028 Uiso calc 1 . .
C C20 0.49213(12) 0.38050(14) 1.35736(12) 0.0393(4) Uani d 1 . .
H H20A 0.458982 0.339379 1.386063 0.059 Uiso calc 1 . .
H H20B 0.504500 0.435775 1.395978 0.059 Uiso calc 1 . .
H H20C 0.547612 0.352361 1.357653 0.059 Uiso calc 1 . .
C C21 0.28514(8) 0.48099(9) 0.68838(9) 0.0186(2) Uani d 1 . .
C C22 0.32480(11) 0.41602(10) 0.64649(11) 0.0266(3) Uani d 1 . .
H H22 0.346065 0.362588 0.681707 0.032 Uiso calc 1 . .
C C23 0.33372(12) 0.42831(11) 0.55354(11) 0.0308(3) Uani d 1 . .
H H23 0.360985 0.383006 0.526433 0.037 Uiso calc 1 . .
C C24 0.30348(10) 0.50564(10) 0.49969(10) 0.0245(3) Uani d 1 . .
C C25 0.26657(10) 0.57145(10) 0.54301(10) 0.0235(3) Uani d 1 . .
H H25 0.247296 0.625774 0.508725 0.028 Uiso calc 1 . .
C C26 0.25718(9) 0.55955(10) 0.63571(10) 0.0231(3) Uani d 1 . .
H H26 0.231342 0.605643 0.663410 0.028 Uiso calc 1 . .
C C27 0.31087(14) 0.51780(13) 0.39833(12) 0.0414(4) Uani d 1 . .
H H27A 0.362859 0.485913 0.393138 0.062 Uiso calc 1 . .
H H27B 0.316402 0.581651 0.385761 0.062 Uiso calc 1 . .
H H27C 0.258167 0.493772 0.350014 0.062 Uiso calc 1 . .
C C28 0.00284(8) 0.34193(8) 1.11671(9) 0.0179(2) Uani d 1 . .
C C29 -0.03979(9) 0.37551(9) 1.18122(10) 0.0215(2) Uani d 1 . .
H H29 -0.096129 0.402330 1.155903 0.026 Uiso calc 1 . .
C C30 -0.00052(11) 0.37002(9) 1.28201(10) 0.0257(3) Uani d 1 . .
H H30 -0.031062 0.391957 1.324719 0.031 Uiso calc 1 . .
C C31 0.08258(10) 0.33305(9) 1.32141(10) 0.0254(3) Uani d 1 . .
C C32 0.12548(10) 0.29963(9) 1.25727(10) 0.0238(3) Uani d 1 . .
H H32 0.182468 0.274300 1.282871 0.029 Uiso calc 1 . .
C C33 0.08576(9) 0.30297(9) 1.15627(9) 0.0202(2) Uani d 1 . .
H H33 0.115269 0.278520 1.113748 0.024 Uiso calc 1 . .
C C34 0.12424(13) 0.32882(12) 1.43072(11) 0.0371(4) Uani d 1 . .
H H34A 0.148744 0.387517 1.454991 0.056 Uiso calc 1 . .
H H34B 0.171345 0.284084 1.446531 0.056 Uiso calc 1 . .
H H34C 0.079770 0.312095 1.461879 0.056 Uiso calc 1 . .
C C35 -0.22326(8) 0.29502(8) 0.78474(9) 0.0181(2) Uani d 1 . .
C C36 -0.22213(8) 0.24553(9) 0.70235(10) 0.0205(2) Uani d 1 . .
H H36 -0.167373 0.230297 0.693374 0.025 Uiso calc 1 . .
C C37 -0.29980(9) 0.21818(10) 0.63324(10) 0.0235(3) Uani d 1 . .
H H37 -0.297210 0.184450 0.577976 0.028 Uiso calc 1 . .
C C38 -0.38148(9) 0.23948(10) 0.64380(11) 0.0250(3) Uani d 1 . .
C C39 -0.38268(9) 0.28783(10) 0.72610(11) 0.0263(3) Uani d 1 . .
H H39 -0.437551 0.302475 0.735130 0.032 Uiso calc 1 . .
C C40 -0.30516(9) 0.31540(10) 0.79584(10) 0.0232(3) Uani d 1 . .
H H40 -0.307994 0.348378 0.851496 0.028 Uiso calc 1 . .
C C41 -0.46521(10) 0.20943(12) 0.56827(12) 0.0343(3) Uani d 1 . .
H H41A -0.480968 0.149536 0.585162 0.051 Uiso calc 1 . .
H H41B -0.456395 0.207820 0.503525 0.051 Uiso calc 1 . .
H H41C -0.512642 0.251416 0.567071 0.051 Uiso calc 1 . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ni N3 . . 163.95(5) ?
N1 Ni N4 . . 96.98(5) ?
N2 Ni N1 . . 83.41(4) ?
N2 Ni N3 . . 82.95(4) ?
N2 Ni N4 . . 162.16(5) ?
N3 Ni N4 . . 98.59(5) ?
C1 N1 Ni . . 140.10(9) ?
C1 N1 C4 . . 106.75(10) ?
C4 N1 Ni . . 113.07(8) ?
C5 N2 Ni . . 117.40(8) ?
C5 N2 C9 . . 123.28(11) ?
C9 N2 Ni . . 118.43(8) ?
C10 N3 Ni . . 114.29(8) ?
C13 N3 Ni . . 138.51(9) ?
C13 N3 C10 . . 107.19(10) ?
Ni N4 H4A . . 113.0(16) ?
Ni N4 H4B . . 120.3(18) ?
Ni N4 H4C . . 106.2(16) ?
H4A N4 H4B . . 103(2) ?
H4A N4 H4C . . 111(2) ?
H4B N4 H4C . . 103(2) ?
N1 C1 C2 . . 109.43(11) ?
N1 C1 C14 . . 123.64(11) ?
C2 C1 C14 . . 126.55(11) ?
C1 C2 H2 . . 126.1 ?
C1 C2 C3 . . 107.83(11) ?
C3 C2 H2 . . 126.1 ?
C2 C3 C21 . . 127.47(11) ?
C4 C3 C2 . . 105.55(11) ?
C4 C3 C21 . . 126.95(11) ?
N1 C4 C3 . . 110.43(11) ?
N1 C4 C5 . . 113.98(10) ?
C3 C4 C5 . . 135.45(11) ?
N2 C5 C4 . . 110.79(11) ?
N2 C5 C6 . . 119.41(11) ?
C6 C5 C4 . . 129.80(11) ?
C5 C6 H6 . . 120.9 ?
C7 C6 C5 . . 118.23(11) ?
C7 C6 H6 . . 120.9 ?
C6 C7 H7 . . 119.3 ?
C6 C7 C8 . . 121.36(12) ?
C8 C7 H7 . . 119.3 ?
C7 C8 H8 . . 120.6 ?
C7 C8 C9 . . 118.76(12) ?
C9 C8 H8 . . 120.6 ?
N2 C9 C8 . . 118.92(11) ?
N2 C9 C10 . . 110.48(10) ?
C8 C9 C10 . . 130.58(11) ?
N3 C10 C9 . . 113.09(10) ?
N3 C10 C11 . . 109.98(10) ?
C11 C10 C9 . . 136.93(11) ?
C10 C11 C12 . . 105.46(11) ?
C10 C11 C35 . . 130.14(11) ?
C12 C11 C35 . . 124.37(11) ?
C11 C12 H12 . . 126.1 ?
C13 C12 C11 . . 107.90(11) ?
C13 C12 H12 . . 126.1 ?
N3 C13 C12 . . 109.47(11) ?
N3 C13 C28 . . 123.82(11) ?
C12 C13 C28 . . 126.61(11) ?
C15 C14 C1 . . 121.12(12) ?
C19 C14 C1 . . 120.80(12) ?
C19 C14 C15 . . 117.94(12) ?
C14 C15 H15 . . 119.6 ?
C16 C15 C14 . . 120.76(13) ?
C16 C15 H15 . . 119.6 ?
C15 C16 H16 . . 119.4 ?
C15 C16 C17 . . 121.11(14) ?
C17 C16 H16 . . 119.4 ?
C16 C17 C20 . . 120.48(15) ?
C18 C17 C16 . . 118.22(13) ?
C18 C17 C20 . . 121.26(15) ?
C17 C18 H18 . . 119.5 ?
C17 C18 C19 . . 121.09(14) ?
C19 C18 H18 . . 119.5 ?
C14 C19 H19 . . 119.6 ?
C18 C19 C14 . . 120.85(14) ?
C18 C19 H19 . . 119.6 ?
C17 C20 H20A . . 109.5 ?
C17 C20 H20B . . 109.5 ?
C17 C20 H20C . . 109.5 ?
H20A C20 H20B . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C3 . . 120.99(12) ?
C22 C21 C26 . . 117.86(12) ?
C26 C21 C3 . . 121.15(12) ?
C21 C22 H22 . . 119.6 ?
C21 C22 C23 . . 120.86(13) ?
C23 C22 H22 . . 119.6 ?
C22 C23 H23 . . 119.4 ?
C24 C23 C22 . . 121.30(13) ?
C24 C23 H23 . . 119.4 ?
C23 C24 C27 . . 121.29(13) ?
C25 C24 C23 . . 117.64(12) ?
C25 C24 C27 . . 121.07(13) ?
C24 C25 H25 . . 119.3 ?
C24 C25 C26 . . 121.37(13) ?
C26 C25 H25 . . 119.3 ?
C21 C26 H26 . . 119.5 ?
C25 C26 C21 . . 120.91(13) ?
C25 C26 H26 . . 119.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C13 . . 119.81(12) ?
C29 C28 C33 . . 118.31(12) ?
C33 C28 C13 . . 121.79(11) ?
C28 C29 H29 . . 119.7 ?
C30 C29 C28 . . 120.60(13) ?
C30 C29 H29 . . 119.7 ?
C29 C30 H30 . . 119.4 ?
C31 C30 C29 . . 121.17(13) ?
C31 C30 H30 . . 119.4 ?
C30 C31 C32 . . 118.41(12) ?
C30 C31 C34 . . 120.24(14) ?
C32 C31 C34 . . 121.35(15) ?
C31 C32 H32 . . 119.6 ?
C33 C32 C31 . . 120.78(13) ?
C33 C32 H32 . . 119.6 ?
C28 C33 H33 . . 119.7 ?
C32 C33 C28 . . 120.69(12) ?
C32 C33 H33 . . 119.7 ?
C31 C34 H34A . . 109.5 ?
C31 C34 H34B . . 109.5 ?
C31 C34 H34C . . 109.5 ?
H34A C34 H34B . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C36 C35 C11 . . 121.84(11) ?
C36 C35 C40 . . 117.73(12) ?
C40 C35 C11 . . 120.38(12) ?
C35 C36 H36 . . 119.4 ?
C37 C36 C35 . . 121.14(12) ?
C37 C36 H36 . . 119.4 ?
C36 C37 H37 . . 119.5 ?
C36 C37 C38 . . 121.07(13) ?
C38 C37 H37 . . 119.5 ?
C37 C38 C41 . . 120.51(14) ?
C39 C38 C37 . . 117.85(13) ?
C39 C38 C41 . . 121.63(14) ?
C38 C39 H39 . . 119.3 ?
C38 C39 C40 . . 121.48(13) ?
C40 C39 H39 . . 119.3 ?
C35 C40 H40 . . 119.6 ?
C39 C40 C35 . . 120.72(13) ?
C39 C40 H40 . . 119.6 ?
C38 C41 H41A . . 109.5 ?
C38 C41 H41B . . 109.5 ?
C38 C41 H41C . . 109.5 ?
H41A C41 H41B . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ni N1 . 1.8858(10) ?
Ni N2 . 1.8490(10) ?
Ni N3 . 1.8876(10) ?
Ni N4 . 1.9291(11) ?
N1 C1 . 1.3679(16) ?
N1 C4 . 1.3871(15) ?
N2 C5 . 1.3554(15) ?
N2 C9 . 1.3558(16) ?
N3 C10 . 1.3920(15) ?
N3 C13 . 1.3655(15) ?
N4 H4A . 0.89(3) ?
N4 H4B . 0.84(3) ?
N4 H4C . 0.86(3) ?
C1 C2 . 1.3996(17) ?
C1 C14 . 1.4699(17) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.4080(18) ?
C3 C4 . 1.3968(17) ?
C3 C21 . 1.4818(17) ?
C4 C5 . 1.4400(17) ?
C5 C6 . 1.3986(17) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.3891(18) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.3930(18) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.3957(17) ?
C9 C10 . 1.4511(16) ?
C10 C11 . 1.4040(16) ?
C11 C12 . 1.4151(17) ?
C11 C35 . 1.4733(17) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.3992(17) ?
C13 C28 . 1.4702(17) ?
C14 C15 . 1.4020(19) ?
C14 C19 . 1.3976(19) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.3907(19) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.393(2) ?
C17 C18 . 1.390(2) ?
C17 C20 . 1.509(2) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.3929(19) ?
C19 H19 . 0.9500 ?
C20 H20A . 0.9800 ?
C20 H20B . 0.9800 ?
C20 H20C . 0.9800 ?
C21 C22 . 1.3917(19) ?
C21 C26 . 1.3932(19) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.394(2) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.391(2) ?
C24 C25 . 1.3871(19) ?
C24 C27 . 1.5033(19) ?
C25 H25 . 0.9500 ?
C25 C26 . 1.3925(18) ?
C26 H26 . 0.9500 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 C29 . 1.3981(17) ?
C28 C33 . 1.3986(19) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.3894(19) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.389(2) ?
C31 C32 . 1.396(2) ?
C31 C34 . 1.5036(19) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.3915(18) ?
C33 H33 . 0.9500 ?
C34 H34A . 0.9800 ?
C34 H34B . 0.9800 ?
C34 H34C . 0.9800 ?
C35 C36 . 1.3976(18) ?
C35 C40 . 1.3993(17) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.3912(18) ?
C37 H37 . 0.9500 ?
C37 C38 . 1.396(2) ?
C38 C39 . 1.388(2) ?
C38 C41 . 1.509(2) ?
C39 H39 . 0.9500 ?
C39 C40 . 1.3945(19) ?
C40 H40 . 0.9500 ?
C41 H41A . 0.9800 ?
C41 H41B . 0.9800 ?
C41 H41C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ni N1 C1 C2 . . . . -175.37(11) ?
Ni N1 C1 C14 . . . . 11.3(2) ?
Ni N1 C4 C3 . . . . 176.50(9) ?
Ni N1 C4 C5 . . . . -7.17(14) ?
Ni N2 C5 C4 . . . . 9.41(13) ?
Ni N2 C5 C6 . . . . -170.85(9) ?
Ni N2 C9 C8 . . . . 169.03(9) ?
Ni N2 C9 C10 . . . . -9.75(14) ?
Ni N3 C10 C9 . . . . -0.02(13) ?
Ni N3 C10 C11 . . . . -179.83(8) ?
Ni N3 C13 C12 . . . . 179.52(10) ?
Ni N3 C13 C28 . . . . -4.1(2) ?
N1 Ni N2 C5 . . . . -10.93(9) ?
N1 Ni N2 C9 . . . . 179.57(10) ?
N1 Ni N3 C10 . . . . -36.0(2) ?
N1 Ni N3 C13 . . . . 143.17(16) ?
N1 C1 C2 C3 . . . . -0.70(16) ?
N1 C1 C14 C15 . . . . 40.6(2) ?
N1 C1 C14 C19 . . . . -143.73(13) ?
N1 C4 C5 N2 . . . . -1.13(15) ?
N1 C4 C5 C6 . . . . 179.17(12) ?
N2 Ni N1 C1 . . . . -174.10(15) ?
N2 Ni N1 C4 . . . . 9.65(9) ?
N2 Ni N3 C10 . . . . -4.08(9) ?
N2 Ni N3 C13 . . . . 175.12(14) ?
N2 C5 C6 C7 . . . . 2.00(18) ?
N2 C9 C10 N3 . . . . 5.93(15) ?
N2 C9 C10 C11 . . . . -174.33(14) ?
N3 Ni N1 C1 . . . . -142.19(16) ?
N3 Ni N1 C4 . . . . 41.6(2) ?
N3 Ni N2 C5 . . . . 177.54(10) ?
N3 Ni N2 C9 . . . . 8.03(9) ?
N3 C10 C11 C12 . . . . 0.07(14) ?
N3 C10 C11 C35 . . . . -177.94(12) ?
N3 C13 C28 C29 . . . . 136.78(13) ?
N3 C13 C28 C33 . . . . -46.72(18) ?
N4 Ni N1 C1 . . . . 23.86(15) ?
N4 Ni N1 C4 . . . . -152.39(9) ?
N4 Ni N2 C5 . . . . 81.38(18) ?
N4 Ni N2 C9 . . . . -88.12(18) ?
N4 Ni N3 C10 . . . . 157.98(9) ?
N4 Ni N3 C13 . . . . -22.82(14) ?
C1 N1 C4 C3 . . . . -0.98(15) ?
C1 N1 C4 C5 . . . . 175.35(11) ?
C1 C2 C3 C4 . . . . 0.08(16) ?
C1 C2 C3 C21 . . . . -178.02(13) ?
C1 C14 C15 C16 . . . . 176.31(13) ?
C1 C14 C19 C18 . . . . -175.15(13) ?
C2 C1 C14 C15 . . . . -131.52(15) ?
C2 C1 C14 C19 . . . . 44.2(2) ?
C2 C3 C4 N1 . . . . 0.55(15) ?
C2 C3 C4 C5 . . . . -174.66(15) ?
C2 C3 C21 C22 . . . . 73.9(2) ?
C2 C3 C21 C26 . . . . -105.63(17) ?
C3 C4 C5 N2 . . . . 173.97(14) ?
C3 C4 C5 C6 . . . . -5.7(3) ?
C3 C21 C22 C23 . . . . 178.53(14) ?
C3 C21 C26 C25 . . . . -178.73(13) ?
C4 N1 C1 C2 . . . . 1.02(15) ?
C4 N1 C1 C14 . . . . -172.26(12) ?
C4 C3 C21 C22 . . . . -103.77(17) ?
C4 C3 C21 C26 . . . . 76.66(19) ?
C4 C5 C6 C7 . . . . -178.31(13) ?
C5 N2 C9 C8 . . . . 0.19(18) ?
C5 N2 C9 C10 . . . . -178.59(11) ?
C5 C6 C7 C8 . . . . -0.50(19) ?
C6 C7 C8 C9 . . . . -1.2(2) ?
C7 C8 C9 N2 . . . . 1.34(18) ?
C7 C8 C9 C10 . . . . 179.84(13) ?
C8 C9 C10 N3 . . . . -172.66(13) ?
C8 C9 C10 C11 . . . . 7.1(3) ?
C9 N2 C5 C4 . . . . 178.36(11) ?
C9 N2 C5 C6 . . . . -1.90(18) ?
C9 C10 C11 C12 . . . . -179.68(14) ?
C9 C10 C11 C35 . . . . 2.3(2) ?
C10 N3 C13 C12 . . . . -1.25(14) ?
C10 N3 C13 C28 . . . . 175.14(11) ?
C10 C11 C12 C13 . . . . -0.82(14) ?
C10 C11 C35 C36 . . . . 41.5(2) ?
C10 C11 C35 C40 . . . . -141.21(14) ?
C11 C12 C13 N3 . . . . 1.30(15) ?
C11 C12 C13 C28 . . . . -174.95(12) ?
C11 C35 C36 C37 . . . . 177.93(12) ?
C11 C35 C40 C39 . . . . -178.08(13) ?
C12 C11 C35 C36 . . . . -136.15(14) ?
C12 C11 C35 C40 . . . . 41.12(19) ?
C12 C13 C28 C29 . . . . -47.47(19) ?
C12 C13 C28 C33 . . . . 129.04(14) ?
C13 N3 C10 C9 . . . . -179.46(10) ?
C13 N3 C10 C11 . . . . 0.73(14) ?
C13 C28 C29 C30 . . . . 176.54(12) ?
C13 C28 C33 C32 . . . . -177.98(12) ?
C14 C1 C2 C3 . . . . 172.34(13) ?
C14 C15 C16 C17 . . . . -1.9(2) ?
C15 C14 C19 C18 . . . . 0.7(2) ?
C15 C16 C17 C18 . . . . 2.0(2) ?
C15 C16 C17 C20 . . . . -175.81(14) ?
C16 C17 C18 C19 . . . . -0.8(2) ?
C17 C18 C19 C14 . . . . -0.5(2) ?
C19 C14 C15 C16 . . . . 0.5(2) ?
C20 C17 C18 C19 . . . . 176.98(14) ?
C21 C3 C4 N1 . . . . 178.67(12) ?
C21 C3 C4 C5 . . . . 3.5(3) ?
C21 C22 C23 C24 . . . . 0.0(3) ?
C22 C21 C26 C25 . . . . 1.7(2) ?
C22 C23 C24 C25 . . . . 2.0(2) ?
C22 C23 C24 C27 . . . . -178.30(17) ?
C23 C24 C25 C26 . . . . -2.2(2) ?
C24 C25 C26 C21 . . . . 0.4(2) ?
C26 C21 C22 C23 . . . . -1.9(2) ?
C27 C24 C25 C26 . . . . 178.10(16) ?
C28 C29 C30 C31 . . . . 1.4(2) ?
C29 C28 C33 C32 . . . . -1.42(19) ?
C29 C30 C31 C32 . . . . -1.3(2) ?
C29 C30 C31 C34 . . . . 179.26(13) ?
C30 C31 C32 C33 . . . . -0.3(2) ?
C31 C32 C33 C28 . . . . 1.6(2) ?
C33 C28 C29 C30 . . . . -0.08(19) ?
C34 C31 C32 C33 . . . . 179.22(13) ?
C35 C11 C12 C13 . . . . 177.34(12) ?
C35 C36 C37 C38 . . . . 0.2(2) ?
C36 C35 C40 C39 . . . . -0.7(2) ?
C36 C37 C38 C39 . . . . -0.8(2) ?
C36 C37 C38 C41 . . . . 179.97(14) ?
C37 C38 C39 C40 . . . . 0.7(2) ?
C38 C39 C40 C35 . . . . 0.1(2) ?
C40 C35 C36 C37 . . . . 0.6(2) ?
C41 C38 C39 C40 . . . . 179.91(14) ?

_cod_database_fobs_code 2243625
