#------------------------------------------------------------------------------
#$Date: 2021-10-12 01:12:21 +0300 (Tue, 12 Oct 2021) $
#$Revision: 269887 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564898.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_1564898
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            'C40 H32 F3 Fe N Ni O3 P2 S'
_chemical_formula_weight         840.22
_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   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                93.421(1)
_cell_angle_beta                 114.030(1)
_cell_angle_gamma                116.413(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7001(2)
_cell_length_b                   12.7903(2)
_cell_length_c                   14.1264(2)
_cell_measurement_reflns_used    24102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.2640
_cell_measurement_theta_min      3.5570
_cell_volume                     1793.83(7)
_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
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31389
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.401
_diffrn_reflns_theta_min         3.585
_diffrn_source                   'micro source tube'
_exptl_absorpt_coefficient_mu    5.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46946
_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            orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0289
_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)+(0.0367P)²+1.3898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             6934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04582b3.cif
_cod_data_source_block           nelson_megan_ni_2plus
_cod_original_cell_volume        1793.83(6)
_cod_database_code               1564898
_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'
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 -0.28010(3) 0.36940(3) 0.08784(2) 0.01524(8) Uani 1 1 d . . . . .
Fe1 Fe 0.12489(3) 0.56107(2) 0.28945(2) 0.01409(7) Uani 1 1 d . . . . .
P1 P -0.15260(4) 0.56725(4) 0.14426(4) 0.01583(10) Uani 1 1 d . . . . .
P2 P -0.16957(4) 0.30294(4) 0.20615(3) 0.01402(9) Uani 1 1 d . . . . .
S1 S 0.24793(5) 0.08086(4) 0.35541(4) 0.02688(11) Uani 1 1 d . . . . .
F1 F 0.48316(13) 0.27362(12) 0.41533(12) 0.0440(3) Uani 1 1 d . . . . .
F2 F 0.42376(15) 0.25875(15) 0.53871(11) 0.0537(4) Uani 1 1 d . . . . .
F3 F 0.33287(18) 0.31330(14) 0.40423(15) 0.0632(5) Uani 1 1 d . . . . .
O1 O 0.3141(2) 0.01452(16) 0.40086(16) 0.0570(5) Uani 1 1 d . . . . .
O2 O 0.22089(15) 0.07775(14) 0.24665(12) 0.0342(3) Uani 1 1 d . . . . .
O3 O 0.14376(18) 0.06264(19) 0.37952(17) 0.0640(6) Uani 1 1 d . . . . .
N1 N -0.41560(16) 0.33323(15) -0.04982(13) 0.0171(4) Uani 0.49(2) 1 d . . P A 1
C35A C -0.41560(16) 0.33323(15) -0.04982(13) 0.0171(4) Uani 0.51(2) 1 d . . P A
2
C1 C 0.01820(18) 0.61752(16) 0.17853(14) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.14328(19) 0.72229(17) 0.26038(15) 0.0213(4) Uani 1 1 d . . . . .
H2 H 0.152881 0.786975 0.306335 0.026 Uiso 1 1 calc R U . . .
C3 C 0.24958(19) 0.71121(18) 0.25980(16) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.342858 0.767751 0.305550 0.029 Uiso 1 1 calc R U . . .
C4 C 0.19342(19) 0.60172(19) 0.17959(16) 0.0235(4) Uani 1 1 d . . . . .
H4 H 0.242496 0.572681 0.162506 0.028 Uiso 1 1 calc R U . . .
C5 C 0.05073(18) 0.54300(17) 0.12921(15) 0.0194(4) Uani 1 1 d . . . . .
H5 H -0.011942 0.467838 0.072920 0.023 Uiso 1 1 calc R U . . .
C6 C 0.00221(17) 0.40624(15) 0.31036(14) 0.0154(3) Uani 1 1 d . . . . .
C7 C 0.04922(17) 0.51168(16) 0.39297(14) 0.0162(3) Uani 1 1 d . . . . .
H7 H -0.005613 0.535817 0.405961 0.019 Uiso 1 1 calc R U . . .
C8 C 0.19220(18) 0.57374(16) 0.45199(14) 0.0185(4) Uani 1 1 d . . . . .
H8 H 0.249300 0.646248 0.511333 0.022 Uiso 1 1 calc R U . . .
C9 C 0.23455(18) 0.50820(16) 0.40654(14) 0.0188(4) Uani 1 1 d . . . . .
H9 H 0.325059 0.529958 0.430037 0.023 Uiso 1 1 calc R U . . .
C10 C 0.11892(17) 0.40485(16) 0.32023(14) 0.0171(3) Uani 1 1 d . . . . .
H10 H 0.118585 0.345147 0.276556 0.021 Uiso 1 1 calc R U . . .
C11 C -0.21188(17) 0.63404(15) 0.03889(14) 0.0164(3) Uani 1 1 d . . . . .
C12 C -0.14851(19) 0.67798(17) -0.02215(15) 0.0208(4) Uani 1 1 d . . . . .
H12 H -0.066266 0.681389 -0.004786 0.025 Uiso 1 1 calc R U . . .
C13 C -0.2051(2) 0.71709(18) -0.10878(16) 0.0245(4) Uani 1 1 d . . . . .
H13 H -0.160970 0.747787 -0.149898 0.029 Uiso 1 1 calc R U . . .
C14 C -0.3258(2) 0.71131(18) -0.13515(15) 0.0236(4) Uani 1 1 d . . . . .
H14 H -0.365164 0.736713 -0.194975 0.028 Uiso 1 1 calc R U . . .
C15 C -0.38879(19) 0.66839(18) -0.07394(16) 0.0241(4) Uani 1 1 d . . . . .
H15 H -0.471077 0.664989 -0.091564 0.029 Uiso 1 1 calc R U . . .
C16 C -0.33222(19) 0.63027(17) 0.01308(16) 0.0213(4) Uani 1 1 d . . . . .
H16 H -0.375499 0.601567 0.055148 0.026 Uiso 1 1 calc R U . . .
C17 C -0.15180(18) 0.64155(18) 0.25833(15) 0.0198(4) Uani 1 1 d . . . . .
C18 C -0.2261(2) 0.5705(2) 0.30439(17) 0.0268(4) Uani 1 1 d . . . . .
H18 H -0.276068 0.483985 0.276340 0.032 Uiso 1 1 calc R U . . .
C19 C -0.2271(2) 0.6263(2) 0.39135(18) 0.0339(5) Uani 1 1 d . . . . .
H19 H -0.279316 0.577967 0.421571 0.041 Uiso 1 1 calc R U . . .
C20 C -0.1520(2) 0.7523(2) 0.43399(16) 0.0341(5) Uani 1 1 d . . . . .
H20 H -0.150293 0.790052 0.495014 0.041 Uiso 1 1 calc R U . . .
C21 C -0.0792(2) 0.8235(2) 0.38772(17) 0.0312(5) Uani 1 1 d . . . . .
H21 H -0.028521 0.909991 0.416608 0.037 Uiso 1 1 calc R U . . .
C22 C -0.08037(19) 0.76857(19) 0.29923(16) 0.0243(4) Uani 1 1 d . . . . .
H22 H -0.032409 0.817566 0.266472 0.029 Uiso 1 1 calc R U . . .
C23 C -0.25263(17) 0.22228(15) 0.28005(14) 0.0165(3) Uani 1 1 d . . . . .
C24 C -0.39105(18) 0.17367(16) 0.23732(15) 0.0194(4) Uani 1 1 d . . . . .
H24 H -0.439935 0.185741 0.171687 0.023 Uiso 1 1 calc R U . . .
C25 C -0.45758(19) 0.10793(17) 0.29006(16) 0.0227(4) Uani 1 1 d . . . . .
H25 H -0.551427 0.075688 0.260748 0.027 Uiso 1 1 calc R U . . .
C26 C -0.3865(2) 0.08943(17) 0.38587(16) 0.0236(4) Uani 1 1 d . . . . .
H26 H -0.432004 0.043736 0.421588 0.028 Uiso 1 1 calc R U . . .
C27 C -0.24915(19) 0.13766(17) 0.42929(15) 0.0221(4) Uani 1 1 d . . . . .
H27 H -0.200945 0.124481 0.494483 0.027 Uiso 1 1 calc R U . . .
C28 C -0.18183(18) 0.20518(16) 0.37774(15) 0.0194(4) Uani 1 1 d . . . . .
H28 H -0.087382 0.239884 0.408910 0.023 Uiso 1 1 calc R U . . .
C29 C -0.15638(17) 0.19182(16) 0.13121(15) 0.0178(3) Uani 1 1 d . . . . .
C30 C -0.18918(18) 0.18214(18) 0.02271(16) 0.0231(4) Uani 1 1 d . . . . .
H30 H -0.218596 0.232986 -0.011493 0.028 Uiso 1 1 calc R U . . .
C31 C -0.1793(2) 0.0989(2) -0.03573(18) 0.0307(5) Uani 1 1 d . . . . .
H31 H -0.201699 0.093027 -0.109501 0.037 Uiso 1 1 calc R U . . .
C32 C -0.1367(2) 0.02498(19) 0.01365(19) 0.0342(5) Uani 1 1 d . . . . .
H32 H -0.130913 -0.032548 -0.026585 0.041 Uiso 1 1 calc R U . . .
C33 C -0.1023(2) 0.03392(18) 0.1218(2) 0.0329(5) Uani 1 1 d . . . . .
H33 H -0.072265 -0.016877 0.155302 0.040 Uiso 1 1 calc R U . . .
C34 C -0.11174(19) 0.11714(17) 0.18127(17) 0.0240(4) Uani 1 1 d . . . . .
H34 H -0.088082 0.123288 0.255262 0.029 Uiso 1 1 calc R U . . .
C35 C -0.43575(17) 0.23220(15) -0.02377(14) 0.0207(4) Uani 0.49(2) 1 d . . P A 1
N1A N -0.43575(17) 0.23220(15) -0.02377(14) 0.0207(4) Uani 0.51(2) 1 d . . P A 2
C36 C -0.5351(2) 0.11963(18) -0.09371(17) 0.0303(4) Uani 1 1 d . . . . .
H36 H -0.549303 0.047527 -0.072445 0.036 Uiso 1 1 calc R U . A 1
C37 C -0.6149(2) 0.1154(2) -0.19783(17) 0.0327(5) Uani 1 1 d . . . . .
H37 H -0.685657 0.038742 -0.250008 0.039 Uiso 1 1 calc R U . . .
C38 C -0.5923(2) 0.2223(2) -0.22643(16) 0.0291(4) Uani 1 1 d . . . . .
H38 H -0.646451 0.218105 -0.298465 0.035 Uiso 1 1 calc R U . . .
C39 C -0.49131(19) 0.33505(19) -0.15086(15) 0.0236(4) Uani 1 1 d . . . . .
H39 H -0.475611 0.409342 -0.168266 0.028 Uiso 1 1 calc R U . A 1
C40 C 0.3791(2) 0.23831(19) 0.43293(17) 0.0300(4) Uani 1 1 d . . . . .
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'
S S 0.3331 0.5567 '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'
O O 0.0492 0.0322 '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
C35A Ni1 N1A 41.11(7) . . ?
N1 Ni1 C35 41.11(7) . . ?
C35A Ni1 P1 105.60(5) . . ?
N1 Ni1 P1 105.60(5) . . ?
N1A Ni1 P1 146.68(5) . . ?
C35 Ni1 P1 146.68(5) . . ?
C35A Ni1 P2 147.15(5) . . ?
N1 Ni1 P2 147.15(5) . . ?
N1A Ni1 P2 107.38(5) . . ?
C35 Ni1 P2 107.38(5) . . ?
P1 Ni1 P2 105.62(2) . . ?
C5 Fe1 C1 41.73(7) . . ?
C5 Fe1 C6 108.76(7) . . ?
C1 Fe1 C6 111.45(7) . . ?
C5 Fe1 C7 136.93(7) . . ?
C1 Fe1 C7 110.48(7) . . ?
C6 Fe1 C7 41.28(7) . . ?
C5 Fe1 C10 110.76(7) . . ?
C1 Fe1 C10 141.03(7) . . ?
C6 Fe1 C10 41.33(7) . . ?
C7 Fe1 C10 68.95(7) . . ?
C5 Fe1 C2 69.52(8) . . ?
C1 Fe1 C2 41.43(7) . . ?
C6 Fe1 C2 142.28(7) . . ?
C7 Fe1 C2 113.51(7) . . ?
C10 Fe1 C2 176.34(7) . . ?
C5 Fe1 C9 140.25(7) . . ?
C1 Fe1 C9 177.96(7) . . ?
C6 Fe1 C9 68.90(7) . . ?
C7 Fe1 C9 68.36(7) . . ?
C10 Fe1 C9 40.47(7) . . ?
C2 Fe1 C9 137.17(7) . . ?
C5 Fe1 C4 40.92(7) . . ?
C1 Fe1 C4 69.21(7) . . ?
C6 Fe1 C4 135.81(8) . . ?
C7 Fe1 C4 176.97(7) . . ?
C10 Fe1 C4 109.28(7) . . ?
C2 Fe1 C4 68.39(8) . . ?
C9 Fe1 C4 112.04(7) . . ?
C5 Fe1 C8 177.42(7) . . ?
C1 Fe1 C8 137.69(7) . . ?
C6 Fe1 C8 68.88(7) . . ?
C7 Fe1 C8 40.56(7) . . ?
C10 Fe1 C8 68.26(7) . . ?
C2 Fe1 C8 111.62(7) . . ?
C9 Fe1 C8 40.37(7) . . ?
C4 Fe1 C8 141.55(7) . . ?
C5 Fe1 C3 68.52(8) . . ?
C1 Fe1 C3 68.71(7) . . ?
C6 Fe1 C3 175.97(7) . . ?
C7 Fe1 C3 142.71(8) . . ?
C10 Fe1 C3 136.17(7) . . ?
C2 Fe1 C3 40.28(7) . . ?
C9 Fe1 C3 111.10(7) . . ?
C4 Fe1 C3 40.22(8) . . ?
C8 Fe1 C3 113.90(8) . . ?
C1 P1 C17 108.28(9) . . ?
C1 P1 C11 106.29(8) . . ?
C17 P1 C11 103.59(8) . . ?
C1 P1 Ni1 112.51(6) . . ?
C17 P1 Ni1 114.81(6) . . ?
C11 P1 Ni1 110.67(6) . . ?
C6 P2 C23 103.94(8) . . ?
C6 P2 C29 102.97(8) . . ?
C23 P2 C29 105.80(8) . . ?
C6 P2 Ni1 120.62(6) . . ?
C23 P2 Ni1 114.59(6) . . ?
C29 P2 Ni1 107.47(6) . . ?
O3 S1 O2 116.97(12) . . ?
O3 S1 O1 114.43(14) . . ?
O2 S1 O1 113.31(11) . . ?
O3 S1 C40 103.63(10) . . ?
O2 S1 C40 103.76(10) . . ?
O1 S1 C40 102.35(11) . . ?
C35 N1 C39 123.04(17) . . ?
C35 N1 Ni1 70.58(10) . . ?
C39 N1 Ni1 165.07(15) . . ?
N1A C35A C39 123.04(17) . . ?
N1A C35A Ni1 70.58(10) . . ?
C39 C35A Ni1 165.07(15) . . ?
C5 C1 C2 107.43(15) . . ?
C5 C1 P1 121.16(14) . . ?
C2 C1 P1 131.11(14) . . ?
C5 C1 Fe1 68.99(10) . . ?
C2 C1 Fe1 70.54(10) . . ?
P1 C1 Fe1 120.70(9) . . ?
C3 C2 C1 107.61(17) . . ?
C3 C2 Fe1 70.55(11) . . ?
C1 C2 Fe1 68.03(10) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
Fe1 C2 H2 126.8 . . ?
C4 C3 C2 108.80(17) . . ?
C4 C3 Fe1 69.23(11) . . ?
C2 C3 Fe1 69.17(10) . . ?
C4 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
Fe1 C3 H3 127.6 . . ?
C3 C4 C5 108.16(17) . . ?
C3 C4 Fe1 70.55(11) . . ?
C5 C4 Fe1 68.09(10) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Fe1 C4 H4 127.0 . . ?
C4 C5 C1 108.00(17) . . ?
C4 C5 Fe1 71.00(11) . . ?
C1 C5 Fe1 69.29(10) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 125.3 . . ?
C7 C6 C10 107.12(15) . . ?
C7 C6 P2 126.33(13) . . ?
C10 C6 P2 126.33(13) . . ?
C7 C6 Fe1 69.72(10) . . ?
C10 C6 Fe1 69.76(10) . . ?
P2 C6 Fe1 121.54(9) . . ?
C8 C7 C6 108.20(15) . . ?
C8 C7 Fe1 70.52(10) . . ?
C6 C7 Fe1 69.00(10) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.05(16) . . ?
C9 C8 Fe1 69.50(10) . . ?
C7 C8 Fe1 68.92(10) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 127.2 . . ?
C10 C9 C8 108.53(15) . . ?
C10 C9 Fe1 69.34(10) . . ?
C8 C9 Fe1 70.13(10) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 108.09(15) . . ?
C9 C10 Fe1 70.18(10) . . ?
C6 C10 Fe1 68.91(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.5 . . ?
C12 C11 C16 119.38(16) . . ?
C12 C11 P1 122.43(13) . . ?
C16 C11 P1 117.94(13) . . ?
C11 C12 C13 120.22(17) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.16(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.75(17) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.33(17) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.14(17) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C17 C18 119.47(18) . . ?
C22 C17 P1 121.06(14) . . ?
C18 C17 P1 119.46(15) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.10(19) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.1(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.15(19) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 118.92(16) . . ?
C24 C23 P2 119.49(14) . . ?
C28 C23 P2 121.57(13) . . ?
C25 C24 C23 120.59(17) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.88(17) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.05(17) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.25(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.28(17) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 119.20(17) . . ?
C30 C29 P2 119.60(14) . . ?
C34 C29 P2 121.19(14) . . ?
C31 C30 C29 120.67(19) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.49(18) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 119.60(19) . . ?
C33 C34 H34 120.2 . . ?
C29 C34 H34 120.2 . . ?
N1 C35 C36 123.24(17) . . ?
N1 C35 Ni1 68.32(10) . . ?
C36 C35 Ni1 167.44(15) . . ?
C35A N1A C36 123.24(17) . . ?
C35A N1A Ni1 68.32(10) . . ?
C36 N1A Ni1 167.44(15) . . ?
N1A C36 C37 116.45(19) . . ?
C35 C36 C37 116.45(19) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 H36 121.8 . . ?
C36 C37 C38 120.50(19) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 120.59(18) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C35A C39 C38 116.15(18) . . ?
N1 C39 C38 116.15(18) . . ?
N1 C39 H39 121.9 . . ?
C38 C39 H39 121.9 . . ?
F2 C40 F1 108.36(18) . . ?
F2 C40 F3 106.11(18) . . ?
F1 C40 F3 106.51(19) . . ?
F2 C40 S1 113.09(16) . . ?
F1 C40 S1 111.90(14) . . ?
F3 C40 S1 110.49(15) . . ?
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 C35A 1.8481(16) . ?
Ni1 N1 1.8481(16) . ?
Ni1 N1A 1.8757(17) . ?
Ni1 C35 1.8757(17) . ?
Ni1 P1 2.1735(5) . ?
Ni1 P2 2.1924(5) . ?
Fe1 C5 2.0180(18) . ?
Fe1 C1 2.0220(17) . ?
Fe1 C6 2.0338(17) . ?
Fe1 C7 2.0435(17) . ?
Fe1 C10 2.0452(17) . ?
Fe1 C2 2.0558(18) . ?
Fe1 C9 2.0562(17) . ?
Fe1 C4 2.0566(18) . ?
Fe1 C8 2.0646(18) . ?
Fe1 C3 2.0740(19) . ?
P1 C1 1.7944(18) . ?
P1 C17 1.8152(18) . ?
P1 C11 1.8230(17) . ?
P2 C6 1.8055(18) . ?
P2 C23 1.8233(18) . ?
P2 C29 1.8291(18) . ?
S1 O3 1.4223(17) . ?
S1 O2 1.4250(15) . ?
S1 O1 1.4485(19) . ?
S1 C40 1.815(2) . ?
F1 C40 1.328(2) . ?
F2 C40 1.324(3) . ?
F3 C40 1.335(3) . ?
N1 C35 1.308(2) . ?
N1 C39 1.367(2) . ?
C35A N1A 1.308(2) . ?
C35A C39 1.367(2) . ?
C1 C5 1.439(3) . ?
C1 C2 1.443(3) . ?
C2 C3 1.422(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.437(2) . ?
C6 C10 1.440(2) . ?
C7 C8 1.424(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.419(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.388(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.395(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.400(2) . ?
C23 C28 1.400(2) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 C34 1.403(3) . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.356(3) . ?
N1A C36 1.356(3) . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 H39 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
P1 Ni1 N1 C35 -178.17(9) . . . . ?
P2 Ni1 N1 C35 20.40(15) . . . . ?
C35 Ni1 N1 C39 -157.1(6) . . . . ?
P1 Ni1 N1 C39 24.7(5) . . . . ?
P2 Ni1 N1 C39 -136.7(5) . . . . ?
P1 Ni1 C35A N1A -178.17(9) . . . . ?
P2 Ni1 C35A N1A 20.40(15) . . . . ?
N1A Ni1 C35A C39 -157.1(6) . . . . ?
P1 Ni1 C35A C39 24.7(5) . . . . ?
P2 Ni1 C35A C39 -136.7(5) . . . . ?
C17 P1 C1 C5 154.03(14) . . . . ?
C11 P1 C1 C5 -95.21(15) . . . . ?
Ni1 P1 C1 C5 26.07(16) . . . . ?
C17 P1 C1 C2 -18.82(19) . . . . ?
C11 P1 C1 C2 91.94(18) . . . . ?
Ni1 P1 C1 C2 -146.78(15) . . . . ?
C17 P1 C1 Fe1 71.41(12) . . . . ?
C11 P1 C1 Fe1 -177.84(10) . . . . ?
Ni1 P1 C1 Fe1 -56.56(11) . . . . ?
C5 C1 C2 C3 0.3(2) . . . . ?
P1 C1 C2 C3 173.91(14) . . . . ?
Fe1 C1 C2 C3 59.69(12) . . . . ?
C5 C1 C2 Fe1 -59.36(12) . . . . ?
P1 C1 C2 Fe1 114.22(16) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
Fe1 C2 C3 C4 57.97(13) . . . . ?
C1 C2 C3 Fe1 -58.11(12) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
Fe1 C3 C4 C5 57.83(13) . . . . ?
C2 C3 C4 Fe1 -57.94(13) . . . . ?
C3 C4 C5 C1 0.3(2) . . . . ?
Fe1 C4 C5 C1 59.66(12) . . . . ?
C3 C4 C5 Fe1 -59.36(13) . . . . ?
C2 C1 C5 C4 -0.4(2) . . . . ?
P1 C1 C5 C4 -174.74(13) . . . . ?
Fe1 C1 C5 C4 -60.74(12) . . . . ?
C2 C1 C5 Fe1 60.35(12) . . . . ?
P1 C1 C5 Fe1 -114.01(12) . . . . ?
C23 P2 C6 C7 -69.63(16) . . . . ?
C29 P2 C6 C7 -179.82(15) . . . . ?
Ni1 P2 C6 C7 60.55(17) . . . . ?
C23 P2 C6 C10 116.44(15) . . . . ?
C29 P2 C6 C10 6.25(17) . . . . ?
Ni1 P2 C6 C10 -113.38(14) . . . . ?
C23 P2 C6 Fe1 -156.57(9) . . . . ?
C29 P2 C6 Fe1 93.24(11) . . . . ?
Ni1 P2 C6 Fe1 -26.39(12) . . . . ?
C10 C6 C7 C8 0.17(19) . . . . ?
P2 C6 C7 C8 -174.71(13) . . . . ?
Fe1 C6 C7 C8 -59.84(12) . . . . ?
C10 C6 C7 Fe1 60.02(12) . . . . ?
P2 C6 C7 Fe1 -114.87(14) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
Fe1 C7 C8 C9 -58.64(12) . . . . ?
C6 C7 C8 Fe1 58.90(12) . . . . ?
C7 C8 C9 C10 -0.6(2) . . . . ?
Fe1 C8 C9 C10 -58.89(12) . . . . ?
C7 C8 C9 Fe1 58.28(12) . . . . ?
C8 C9 C10 C6 0.7(2) . . . . ?
Fe1 C9 C10 C6 -58.66(12) . . . . ?
C8 C9 C10 Fe1 59.37(12) . . . . ?
C7 C6 C10 C9 -0.54(19) . . . . ?
P2 C6 C10 C9 174.35(13) . . . . ?
Fe1 C6 C10 C9 59.45(12) . . . . ?
C7 C6 C10 Fe1 -60.00(11) . . . . ?
P2 C6 C10 Fe1 114.89(14) . . . . ?
C1 P1 C11 C12 18.69(17) . . . . ?
C17 P1 C11 C12 132.69(15) . . . . ?
Ni1 P1 C11 C12 -103.77(15) . . . . ?
C1 P1 C11 C16 -167.12(14) . . . . ?
C17 P1 C11 C16 -53.11(16) . . . . ?
Ni1 P1 C11 C16 70.43(15) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
P1 C11 C12 C13 173.66(15) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
P1 C11 C16 C15 -173.37(15) . . . . ?
C1 P1 C17 C22 56.91(17) . . . . ?
C11 P1 C17 C22 -55.66(17) . . . . ?
Ni1 P1 C17 C22 -176.45(13) . . . . ?
C1 P1 C17 C18 -124.44(15) . . . . ?
C11 P1 C17 C18 122.99(15) . . . . ?
Ni1 P1 C17 C18 2.21(17) . . . . ?
C22 C17 C18 C19 -0.9(3) . . . . ?
P1 C17 C18 C19 -179.57(15) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C21 2.2(3) . . . . ?
C19 C20 C21 C22 -0.7(3) . . . . ?
C20 C21 C22 C17 -1.7(3) . . . . ?
C18 C17 C22 C21 2.4(3) . . . . ?
P1 C17 C22 C21 -178.90(14) . . . . ?
C6 P2 C23 C24 153.84(14) . . . . ?
C29 P2 C23 C24 -98.06(15) . . . . ?
Ni1 P2 C23 C24 20.14(16) . . . . ?
C6 P2 C23 C28 -27.62(16) . . . . ?
C29 P2 C23 C28 80.48(16) . . . . ?
Ni1 P2 C23 C28 -161.31(13) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
P2 C23 C24 C25 177.62(14) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C24 C25 C26 C27 0.7(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C26 C27 C28 C23 -1.7(3) . . . . ?
C24 C23 C28 C27 2.0(3) . . . . ?
P2 C23 C28 C27 -176.53(14) . . . . ?
C6 P2 C29 C30 -116.14(15) . . . . ?
C23 P2 C29 C30 135.07(15) . . . . ?
Ni1 P2 C29 C30 12.21(15) . . . . ?
C6 P2 C29 C34 62.84(16) . . . . ?
C23 P2 C29 C34 -45.96(17) . . . . ?
Ni1 P2 C29 C34 -168.81(13) . . . . ?
C34 C29 C30 C31 0.6(3) . . . . ?
P2 C29 C30 C31 179.64(14) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C29 0.1(3) . . . . ?
C30 C29 C34 C33 -0.7(3) . . . . ?
P2 C29 C34 C33 -179.68(15) . . . . ?
C39 N1 C35 C36 -1.3(3) . . . . ?
Ni1 N1 C35 C36 -174.4(2) . . . . ?
C39 N1 C35 Ni1 173.14(18) . . . . ?
P1 Ni1 C35 N1 3.21(16) . . . . ?
P2 Ni1 C35 N1 -168.57(9) . . . . ?
N1 Ni1 C35 C36 158.1(8) . . . . ?
P1 Ni1 C35 C36 161.3(7) . . . . ?
P2 Ni1 C35 C36 -10.5(7) . . . . ?
C39 C35A N1A C36 -1.3(3) . . . . ?
Ni1 C35A N1A C36 -174.4(2) . . . . ?
C39 C35A N1A Ni1 173.14(18) . . . . ?
P1 Ni1 N1A C35A 3.21(16) . . . . ?
P2 Ni1 N1A C35A -168.57(9) . . . . ?
C35A Ni1 N1A C36 158.1(8) . . . . ?
P1 Ni1 N1A C36 161.3(7) . . . . ?
P2 Ni1 N1A C36 -10.5(7) . . . . ?
C35A N1A C36 C37 1.6(3) . . . . ?
Ni1 N1A C36 C37 -153.9(6) . . . . ?
N1 C35 C36 C37 1.6(3) . . . . ?
Ni1 C35 C36 C37 -153.9(6) . . . . ?
N1A C36 C37 C38 -0.3(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
N1A C35A C39 C38 -0.4(3) . . . . ?
Ni1 C35A C39 C38 153.7(5) . . . . ?
C35 N1 C39 C38 -0.4(3) . . . . ?
Ni1 N1 C39 C38 153.7(5) . . . . ?
C37 C38 C39 C35A 1.6(3) . . . . ?
C37 C38 C39 N1 1.6(3) . . . . ?
O3 S1 C40 F2 60.65(19) . . . . ?
O2 S1 C40 F2 -176.68(15) . . . . ?
O1 S1 C40 F2 -58.60(18) . . . . ?
O3 S1 C40 F1 -176.64(18) . . . . ?
O2 S1 C40 F1 -53.96(18) . . . . ?
O1 S1 C40 F1 64.11(19) . . . . ?
O3 S1 C40 F3 -58.1(2) . . . . ?
O2 S1 C40 F3 64.55(17) . . . . ?
O1 S1 C40 F3 -177.38(17) . . . . ?
