#------------------------------------------------------------------------------
#$Date: 2021-10-12 01:12:21 +0300 (Tue, 12 Oct 2021) $
#$Revision: 269887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564899.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_1564899
loop_
_publ_author_name
'Cooper, Alasdair K.'
'Greaves, Megan E.'
'Donohoe, William'
'Burton, Paul Matthew'
'Ronson, Thomas Oliver'
'Kennedy, Alan'
'Nelson, David James'
_publ_section_title
;
 Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling
 reactions by α-halo-N-heterocycles
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04582B
_journal_year                    2021
_chemical_formula_sum            'C52 H40 Cl2 Fe N2 Ni2 P2'
_chemical_formula_weight         998.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-17 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0991(3)
_cell_length_b                   10.33270(10)
_cell_length_c                   18.9251(3)
_cell_measurement_reflns_used    18200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.5400
_cell_measurement_theta_min      2.4150
_cell_volume                     4333.64(10)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL in WINGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.764
_diffrn_reflns_theta_min         3.989
_diffrn_source                   'microsource tube'
_exptl_absorpt_coefficient_mu    5.797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0408
_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)+(0.0683P)²+7.4687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4059
_reflns_number_total             4296
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04582b3.cif
_cod_data_source_block           1clquin_nidimer
_cod_original_cell_volume        4333.63(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564899
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.43688(2) 0.81440(4) 0.76453(2) 0.01785(13) Uani 1 1 d . . . . .
Fe1 Fe 0.500000 0.40314(5) 0.750000 0.01968(15) Uani 1 2 d S T P . .
P1 P 0.38604(3) 0.65892(6) 0.69617(3) 0.01851(15) Uani 1 1 d . . . . .
Cl1 Cl 0.40952(2) 0.74328(6) 0.86217(3) 0.02207(14) Uani 1 1 d . . . . .
N1 N 0.50134(9) 0.9211(2) 0.67379(11) 0.0194(4) Uani 1 1 d . . . . .
C1 C 0.44627(11) 0.9093(2) 0.68267(13) 0.0193(5) Uani 1 1 d . . . . .
C2 C 0.51107(11) 0.9939(2) 0.61704(14) 0.0226(5) Uani 1 1 d . . . . .
H2 H 0.550893 0.999431 0.612407 0.027 Uiso 1 1 calc R U . . .
C3 C 0.46609(12) 1.0579(3) 0.56755(14) 0.0249(5) Uani 1 1 d . . . . .
H3 H 0.474415 1.107452 0.529261 0.030 Uiso 1 1 calc R U . . .
C4 C 0.40656(11) 1.0496(2) 0.57398(13) 0.0236(5) Uani 1 1 d . . . . .
C5 C 0.35731(13) 1.1143(3) 0.52450(15) 0.0311(6) Uani 1 1 d . . . . .
H5 H 0.363588 1.164012 0.485065 0.037 Uiso 1 1 calc R U . . .
C6 C 0.30095(13) 1.1050(3) 0.53371(16) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.267897 1.145426 0.499237 0.041 Uiso 1 1 calc R U . . .
C7 C 0.29105(12) 1.0365(3) 0.59327(16) 0.0315(6) Uani 1 1 d . . . . .
H7 H 0.251900 1.034402 0.600198 0.038 Uiso 1 1 calc R U . . .
C8 C 0.33788(11) 0.9728(3) 0.64151(15) 0.0257(5) Uani 1 1 d . . . . .
H8 H 0.330810 0.925807 0.681428 0.031 Uiso 1 1 calc R U . . .
C9 C 0.39665(11) 0.9762(2) 0.63244(13) 0.0218(5) Uani 1 1 d . . . . .
C10 C 0.41755(10) 0.5003(2) 0.72531(14) 0.0210(5) Uani 1 1 d . . . . .
C11 C 0.41492(11) 0.3909(3) 0.67769(16) 0.0267(5) Uani 1 1 d . . . . .
H11 H 0.405610 0.393548 0.625506 0.032 Uiso 1 1 calc R U . . .
C12 C 0.42861(12) 0.2782(3) 0.72200(17) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.429639 0.192281 0.704580 0.035 Uiso 1 1 calc R U . . .
C13 C 0.44056(12) 0.3160(3) 0.79714(16) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.451101 0.259497 0.838381 0.033 Uiso 1 1 calc R U . . .
C14 C 0.43405(11) 0.4523(3) 0.79998(14) 0.0233(5) Uani 1 1 d . . . . .
H14 H 0.439565 0.502956 0.843281 0.028 Uiso 1 1 calc R U . . .
C15 C 0.38274(11) 0.6621(2) 0.59894(13) 0.0209(5) Uani 1 1 d . . . . .
C16 C 0.43730(11) 0.6510(3) 0.58059(14) 0.0245(5) Uani 1 1 d . . . . .
H16 H 0.473928 0.638060 0.618300 0.029 Uiso 1 1 calc R U . . .
C17 C 0.43802(12) 0.6587(3) 0.50803(16) 0.0317(6) Uani 1 1 d . . . . .
H17 H 0.475030 0.649678 0.495908 0.038 Uiso 1 1 calc R U . . .
C18 C 0.38499(14) 0.6794(3) 0.45291(16) 0.0358(7) Uani 1 1 d . . . . .
H18 H 0.385564 0.684485 0.402987 0.043 Uiso 1 1 calc R U . . .
C19 C 0.33132(13) 0.6926(3) 0.47053(15) 0.0327(6) Uani 1 1 d . . . . .
H19 H 0.295051 0.708079 0.432651 0.039 Uiso 1 1 calc R U . . .
C20 C 0.32983(12) 0.6836(3) 0.54308(15) 0.0265(5) Uani 1 1 d . . . . .
H20 H 0.292573 0.692030 0.554635 0.032 Uiso 1 1 calc R U . . .
C21 C 0.30735(11) 0.6342(3) 0.69618(13) 0.0217(5) Uani 1 1 d . . . . .
C22 C 0.27883(11) 0.7208(3) 0.73144(14) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.300400 0.793612 0.756248 0.030 Uiso 1 1 calc R U . . .
C23 C 0.21904(12) 0.7023(3) 0.73090(15) 0.0279(6) Uani 1 1 d . . . . .
H23 H 0.199791 0.762785 0.754609 0.034 Uiso 1 1 calc R U . . .
C24 C 0.18783(11) 0.5958(3) 0.69580(15) 0.0299(6) Uani 1 1 d . . . . .
H24 H 0.147183 0.582195 0.695943 0.036 Uiso 1 1 calc R U . . .
C25 C 0.21577(12) 0.5083(3) 0.66023(15) 0.0283(6) Uani 1 1 d . . . . .
H25 H 0.194038 0.435435 0.635700 0.034 Uiso 1 1 calc R U . . .
C26 C 0.27498(11) 0.5269(3) 0.66045(14) 0.0253(5) Uani 1 1 d . . . . .
H26 H 0.293879 0.466591 0.636215 0.030 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
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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'
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
C1 Ni1 N1 87.89(9) . 2_656 ?
C1 Ni1 P1 93.59(7) . . ?
N1 Ni1 P1 165.15(7) 2_656 . ?
C1 Ni1 Cl1 165.38(8) . . ?
N1 Ni1 Cl1 91.21(6) 2_656 . ?
P1 Ni1 Cl1 91.01(3) . . ?
C12 Fe1 C12 101.64(16) . 2_656 ?
C12 Fe1 C13 101.59(11) . 2_656 ?
C12 Fe1 C13 40.79(12) 2_656 2_656 ?
C12 Fe1 C13 40.79(12) . . ?
C12 Fe1 C13 101.59(11) 2_656 . ?
C13 Fe1 C13 127.77(15) 2_656 . ?
C12 Fe1 C11 40.43(11) . . ?
C12 Fe1 C11 133.10(11) 2_656 . ?
C13 Fe1 C11 108.39(11) 2_656 . ?
C13 Fe1 C11 68.29(11) . . ?
C12 Fe1 C11 133.10(11) . 2_656 ?
C12 Fe1 C11 40.43(11) 2_656 2_656 ?
C13 Fe1 C11 68.29(11) 2_656 2_656 ?
C13 Fe1 C11 108.40(11) . 2_656 ?
C11 Fe1 C11 172.93(16) . 2_656 ?
C12 Fe1 C14 132.90(11) . 2_656 ?
C12 Fe1 C14 68.25(10) 2_656 2_656 ?
C13 Fe1 C14 40.34(10) 2_656 2_656 ?
C13 Fe1 C14 168.06(11) . 2_656 ?
C11 Fe1 C14 113.52(10) . 2_656 ?
C11 Fe1 C14 68.36(10) 2_656 2_656 ?
C12 Fe1 C14 68.25(10) . . ?
C12 Fe1 C14 132.90(11) 2_656 . ?
C13 Fe1 C14 168.06(11) 2_656 . ?
C13 Fe1 C14 40.33(10) . . ?
C11 Fe1 C14 68.36(10) . . ?
C11 Fe1 C14 113.52(10) 2_656 . ?
C14 Fe1 C14 151.58(15) 2_656 . ?
C12 Fe1 C10 168.93(10) . 2_656 ?
C12 Fe1 C10 68.08(10) 2_656 2_656 ?
C13 Fe1 C10 68.08(10) 2_656 2_656 ?
C13 Fe1 C10 142.85(11) . 2_656 ?
C11 Fe1 C10 144.99(11) . 2_656 ?
C11 Fe1 C10 40.56(10) 2_656 2_656 ?
C14 Fe1 C10 40.65(10) 2_656 2_656 ?
C14 Fe1 C10 121.50(10) . 2_656 ?
C12 Fe1 C10 68.08(10) . . ?
C12 Fe1 C10 168.93(10) 2_656 . ?
C13 Fe1 C10 142.85(11) 2_656 . ?
C13 Fe1 C10 68.08(10) . . ?
C11 Fe1 C10 40.56(10) . . ?
C11 Fe1 C10 144.99(11) 2_656 . ?
C14 Fe1 C10 121.50(10) 2_656 . ?
C14 Fe1 C10 40.65(10) . . ?
C10 Fe1 C10 122.47(14) 2_656 . ?
C10 P1 C15 102.86(11) . . ?
C10 P1 C21 100.75(11) . . ?
C15 P1 C21 104.09(11) . . ?
C10 P1 Ni1 112.42(8) . . ?
C15 P1 Ni1 116.57(8) . . ?
C21 P1 Ni1 117.97(9) . . ?
C1 N1 C2 121.2(2) . . ?
C1 N1 Ni1 116.30(16) . 2_656 ?
C2 N1 Ni1 122.03(16) . 2_656 ?
N1 C1 C9 118.8(2) . . ?
N1 C1 Ni1 118.85(17) . . ?
C9 C1 Ni1 122.22(18) . . ?
C3 C2 N1 122.7(2) . . ?
C3 C2 H2 118.6 . . ?
N1 C2 H2 118.6 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C9 C4 C3 118.4(2) . . ?
C9 C4 C5 119.5(2) . . ?
C3 C4 C5 122.1(2) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 118.7(2) . . ?
C4 C9 C1 120.0(2) . . ?
C8 C9 C1 121.3(2) . . ?
C11 C10 C14 107.3(2) . . ?
C11 C10 P1 125.3(2) . . ?
C14 C10 P1 125.45(19) . . ?
C11 C10 Fe1 68.67(14) . . ?
C14 C10 Fe1 69.10(13) . . ?
P1 C10 Fe1 139.93(13) . . ?
C12 C11 C10 108.2(2) . . ?
C12 C11 Fe1 69.22(15) . . ?
C10 C11 Fe1 70.77(14) . . ?
C12 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
Fe1 C11 H11 125.7 . . ?
C11 C12 C13 108.3(2) . . ?
C11 C12 Fe1 70.35(15) . . ?
C13 C12 Fe1 69.69(15) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
Fe1 C12 H12 125.7 . . ?
C14 C13 C12 108.5(2) . . ?
C14 C13 Fe1 70.79(14) . . ?
C12 C13 Fe1 69.52(15) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe1 C13 H13 125.5 . . ?
C13 C14 C10 107.8(2) . . ?
C13 C14 Fe1 68.87(14) . . ?
C10 C14 Fe1 70.25(13) . . ?
C13 C14 H14 126.1 . . ?
C10 C14 H14 126.1 . . ?
Fe1 C14 H14 126.3 . . ?
C20 C15 C16 118.9(2) . . ?
C20 C15 P1 123.30(19) . . ?
C16 C15 P1 117.66(18) . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 P1 120.96(19) . . ?
C26 C21 P1 120.28(19) . . ?
C21 C22 C23 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
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 C1 1.897(2) . ?
Ni1 N1 1.917(2) 2_656 ?
Ni1 P1 2.1855(7) . ?
Ni1 Cl1 2.2389(7) . ?
Fe1 C12 2.043(3) . ?
Fe1 C12 2.043(3) 2_656 ?
Fe1 C13 2.045(2) 2_656 ?
Fe1 C13 2.045(3) . ?
Fe1 C11 2.058(3) . ?
Fe1 C11 2.058(3) 2_656 ?
Fe1 C14 2.070(2) 2_656 ?
Fe1 C14 2.070(2) . ?
Fe1 C10 2.086(2) 2_656 ?
Fe1 C10 2.086(2) . ?
P1 C10 1.815(3) . ?
P1 C15 1.820(2) . ?
P1 C21 1.836(2) . ?
N1 C1 1.335(3) . ?
N1 C2 1.381(3) . ?
C1 C9 1.442(3) . ?
C2 C3 1.359(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.413(4) . ?
C4 C5 1.420(4) . ?
C5 C6 1.365(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.403(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.436(4) . ?
C10 C14 1.444(4) . ?
C11 C12 1.417(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.425(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.419(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.390(3) . ?
C15 C16 1.403(3) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C9 -1.1(3) . . . . ?
Ni1 N1 C1 C9 -173.24(17) 2_656 . . . ?
C2 N1 C1 Ni1 -177.09(17) . . . . ?
Ni1 N1 C1 Ni1 10.8(2) 2_656 . . . ?
N1 Ni1 C1 N1 52.71(17) 2_656 . . . ?
P1 Ni1 C1 N1 -112.49(18) . . . . ?
Cl1 Ni1 C1 N1 139.4(2) . . . . ?
N1 Ni1 C1 C9 -123.1(2) 2_656 . . . ?
P1 Ni1 C1 C9 71.65(19) . . . . ?
Cl1 Ni1 C1 C9 -36.5(4) . . . . ?
C1 N1 C2 C3 0.4(4) . . . . ?
Ni1 N1 C2 C3 172.1(2) 2_656 . . . ?
N1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C9 0.8(4) . . . . ?
C2 C3 C4 C5 179.7(3) . . . . ?
C9 C4 C5 C6 -0.1(4) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C4 C5 C6 C7 2.6(4) . . . . ?
C5 C6 C7 C8 -3.0(4) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C3 C4 C9 C8 176.8(2) . . . . ?
C5 C4 C9 C8 -2.1(4) . . . . ?
C3 C4 C9 C1 -1.5(4) . . . . ?
C5 C4 C9 C1 179.5(2) . . . . ?
C7 C8 C9 C4 1.8(4) . . . . ?
C7 C8 C9 C1 -179.9(2) . . . . ?
N1 C1 C9 C4 1.7(3) . . . . ?
Ni1 C1 C9 C4 177.54(18) . . . . ?
N1 C1 C9 C8 -176.6(2) . . . . ?
Ni1 C1 C9 C8 -0.8(3) . . . . ?
C15 P1 C10 C11 -23.3(2) . . . . ?
C21 P1 C10 C11 84.0(2) . . . . ?
Ni1 P1 C10 C11 -149.52(18) . . . . ?
C15 P1 C10 C14 174.8(2) . . . . ?
C21 P1 C10 C14 -77.9(2) . . . . ?
Ni1 P1 C10 C14 48.6(2) . . . . ?
C15 P1 C10 Fe1 75.3(2) . . . . ?
C21 P1 C10 Fe1 -177.4(2) . . . . ?
Ni1 P1 C10 Fe1 -50.9(2) . . . . ?
C14 C10 C11 C12 0.8(3) . . . . ?
P1 C10 C11 C12 -163.78(18) . . . . ?
Fe1 C10 C11 C12 59.32(17) . . . . ?
C14 C10 C11 Fe1 -58.50(16) . . . . ?
P1 C10 C11 Fe1 136.89(18) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
Fe1 C11 C12 C13 59.59(18) . . . . ?
C10 C11 C12 Fe1 -60.30(17) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
Fe1 C12 C13 C14 60.32(18) . . . . ?
C11 C12 C13 Fe1 -60.01(18) . . . . ?
C12 C13 C14 C10 0.2(3) . . . . ?
Fe1 C13 C14 C10 59.73(16) . . . . ?
C12 C13 C14 Fe1 -59.53(18) . . . . ?
C11 C10 C14 C13 -0.6(3) . . . . ?
P1 C10 C14 C13 163.95(18) . . . . ?
Fe1 C10 C14 C13 -58.86(17) . . . . ?
C11 C10 C14 Fe1 58.23(16) . . . . ?
P1 C10 C14 Fe1 -137.19(18) . . . . ?
C10 P1 C15 C20 123.0(2) . . . . ?
C21 P1 C15 C20 18.3(3) . . . . ?
Ni1 P1 C15 C20 -113.5(2) . . . . ?
C10 P1 C15 C16 -61.4(2) . . . . ?
C21 P1 C15 C16 -166.1(2) . . . . ?
Ni1 P1 C15 C16 62.1(2) . . . . ?
C20 C15 C16 C17 -1.3(4) . . . . ?
P1 C15 C16 C17 -177.1(2) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C15 0.6(5) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
P1 C15 C20 C19 176.0(2) . . . . ?
C10 P1 C21 C22 130.2(2) . . . . ?
C15 P1 C21 C22 -123.5(2) . . . . ?
Ni1 P1 C21 C22 7.5(2) . . . . ?
C10 P1 C21 C26 -49.7(2) . . . . ?
C15 P1 C21 C26 56.6(2) . . . . ?
Ni1 P1 C21 C26 -172.43(17) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
P1 C21 C22 C23 179.5(2) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
P1 C21 C26 C25 -179.8(2) . . . . ?
