#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:22:53 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262506 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127848.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_7127848
loop_
_publ_author_name
'Wu, Ke'
'Ling, Yichen'
'Sun, Nan'
'Hu, Baoxiang'
'Shen, Zhenlu'
'Jin, Liqun'
'Hu, Xinquan'
_publ_section_title
;
 Ni-catalyzed reductive decyanation of nitriles with ethanol as the
 reductant.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2273
_journal_page_last               2276
_journal_paper_doi               10.1039/d0cc07743g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C41 H55 N Ni P2'
_chemical_formula_weight         682.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-11 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.7300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0356(3)
_cell_length_b                   26.9308(9)
_cell_length_c                   17.7744(5)
_cell_measurement_reflns_used    7956
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.42
_cell_volume                     4234.8(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39082
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.361
_exptl_absorpt_coefficient_mu    0.559
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0543
_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)+(0.0914P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6591
_reflns_number_total             9697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07743g2.cif
_cod_data_source_block           11
_cod_depositor_comments          'Adding full bibliography for 7127848.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7127848
_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   0.936
_shelx_estimated_absorpt_t_max   0.957
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.5905(4) 0.25209(14) 0.8273(2) 0.0564(9) Uani 1 1 d . . . . .
H1A H 0.523443 0.275231 0.847902 0.068 Uiso 1 1 calc R U . . .
H1B H 0.696072 0.263327 0.845472 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5722(5) 0.19917(17) 0.8582(2) 0.0713(12) Uani 1 1 d . . . . .
H2A H 0.646980 0.176690 0.842261 0.086 Uiso 1 1 calc R U . . .
H2B H 0.592157 0.199876 0.915017 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4132(5) 0.17949(17) 0.8275(2) 0.0727(12) Uani 1 1 d . . . . .
H3A H 0.405321 0.145075 0.845887 0.087 Uiso 1 1 calc R U . . .
H3B H 0.339108 0.200191 0.847407 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3770(4) 0.18027(14) 0.7409(2) 0.0602(10) Uani 1 1 d . . . . .
H4A H 0.271936 0.168685 0.722173 0.072 Uiso 1 1 calc R U . . .
H4B H 0.445530 0.157290 0.721047 0.072 Uiso 1 1 calc R U . . .
C5 C 0.3946(4) 0.23266(13) 0.7105(2) 0.0463(8) Uani 1 1 d . . . . .
H5A H 0.373483 0.231875 0.653647 0.056 Uiso 1 1 calc R U . . .
H5B H 0.319323 0.254860 0.726594 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5518(3) 0.25354(12) 0.73960(18) 0.0399(7) Uani 1 1 d . . . . .
H6 H 0.625300 0.231656 0.720234 0.048 Uiso 1 1 calc R U . . .
C7 C 0.5834(4) 0.26981(14) 0.5617(2) 0.0510(9) Uani 1 1 d . . . . .
H7A H 0.693774 0.275428 0.569748 0.061 Uiso 1 1 calc R U . . .
H7B H 0.566647 0.237778 0.586029 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5170(5) 0.26722(17) 0.4762(2) 0.0678(11) Uani 1 1 d . . . . .
H8A H 0.569661 0.241024 0.452677 0.081 Uiso 1 1 calc R U . . .
H8B H 0.408863 0.258065 0.468377 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5318(6) 0.31575(19) 0.4372(2) 0.0862(15) Uani 1 1 d . . . . .
H9A H 0.482195 0.313258 0.382300 0.103 Uiso 1 1 calc R U . . .
H9B H 0.640118 0.323165 0.440087 0.103 Uiso 1 1 calc R U . . .
C10 C 0.4595(6) 0.35803(18) 0.4747(2) 0.0814(14) Uani 1 1 d . . . . .
H10A H 0.475525 0.389845 0.449641 0.098 Uiso 1 1 calc R U . . .
H10B H 0.349294 0.352311 0.467346 0.098 Uiso 1 1 calc R U . . .
C11 C 0.5280(5) 0.36131(15) 0.5607(2) 0.0617(10) Uani 1 1 d . . . . .
H11A H 0.476294 0.387699 0.584328 0.074 Uiso 1 1 calc R U . . .
H11B H 0.636419 0.370120 0.568106 0.074 Uiso 1 1 calc R U . . .
C12 C 0.5113(4) 0.31161(12) 0.59987(18) 0.0419(7) Uani 1 1 d . . . . .
H12 H 0.400503 0.304315 0.590212 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7830(3) 0.32319(15) 0.7224(3) 0.0701(13) Uani 1 1 d . . . . .
H13 H 0.844814 0.297447 0.709121 0.084 Uiso 1 1 calc R U . . .
C14 C 0.8466(4) 0.36835(17) 0.7564(3) 0.0803(16) Uani 1 1 d . . . . .
H14 H 0.949940 0.376402 0.759359 0.096 Uiso 1 1 calc R U . . .
C15 C 0.7712(5) 0.36581(16) 0.9372(2) 0.0722(13) Uani 1 1 d . . . . .
H15A H 0.660870 0.359671 0.926788 0.087 Uiso 1 1 calc R U . . .
H15B H 0.819032 0.338053 0.914422 0.087 Uiso 1 1 calc R U . . .
C16 C 0.8306(6) 0.36619(19) 1.0238(3) 0.0942(17) Uani 1 1 d . . . . .
H16A H 0.798454 0.335429 1.046419 0.113 Uiso 1 1 calc R U . . .
H16B H 0.942503 0.366887 1.034606 0.113 Uiso 1 1 calc R U . . .
C17 C 0.7730(6) 0.4102(2) 1.0600(3) 0.0906(16) Uani 1 1 d . . . . .
H17A H 0.819577 0.410860 1.115442 0.109 Uiso 1 1 calc R U . . .
H17B H 0.662319 0.407085 1.055031 0.109 Uiso 1 1 calc R U . . .
C18 C 0.8080(5) 0.45899(17) 1.0232(2) 0.0742(12) Uani 1 1 d . . . . .
H18A H 0.918746 0.463941 1.032041 0.089 Uiso 1 1 calc R U . . .
H18B H 0.763713 0.487097 1.046979 0.089 Uiso 1 1 calc R U . . .
C19 C 0.7420(4) 0.45761(14) 0.9369(2) 0.0572(9) Uani 1 1 d . . . . .
H19A H 0.630459 0.455381 0.928521 0.069 Uiso 1 1 calc R U . . .
H19B H 0.767666 0.488873 0.913148 0.069 Uiso 1 1 calc R U . . .
C20 C 0.8014(4) 0.41408(13) 0.8980(2) 0.0487(8) Uani 1 1 d . . . . .
H20 H 0.913212 0.418041 0.904124 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9262(3) 0.48697(14) 0.7732(2) 0.0486(8) Uani 1 1 d . . . . .
H21A H 0.964773 0.487284 0.829428 0.058 Uiso 1 1 calc R U . . .
H21B H 0.986090 0.462511 0.750369 0.058 Uiso 1 1 calc R U . . .
C22 C 0.9457(4) 0.53826(15) 0.7406(2) 0.0590(10) Uani 1 1 d . . . . .
H22A H 0.896305 0.563221 0.768106 0.071 Uiso 1 1 calc R U . . .
H22B H 1.054778 0.546359 0.749309 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8788(4) 0.54126(16) 0.6556(2) 0.0617(10) Uani 1 1 d . . . . .
H23A H 0.936674 0.519381 0.627343 0.074 Uiso 1 1 calc R U . . .
H23B H 0.887692 0.575716 0.637658 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7115(4) 0.52564(17) 0.6377(2) 0.0667(12) Uani 1 1 d . . . . .
H24A H 0.651340 0.549792 0.660892 0.080 Uiso 1 1 calc R U . . .
H24B H 0.673366 0.525803 0.581390 0.080 Uiso 1 1 calc R U . . .
C25 C 0.6924(4) 0.47418(16) 0.6691(2) 0.0580(10) Uani 1 1 d . . . . .
H25A H 0.743573 0.449580 0.641758 0.070 Uiso 1 1 calc R U . . .
H25B H 0.583584 0.465708 0.659608 0.070 Uiso 1 1 calc R U . . .
C26 C 0.7591(3) 0.47129(13) 0.75601(18) 0.0412(7) Uani 1 1 d . . . . .
H26 H 0.703952 0.496544 0.781083 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1860(3) 0.38619(12) 0.66846(18) 0.0371(7) Uani 1 1 d . . . . .
C28 C 0.1034(3) 0.34638(14) 0.6320(2) 0.0462(8) Uani 1 1 d . . . . .
H28 H 0.103512 0.315977 0.659092 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0220(4) 0.34948(18) 0.5585(2) 0.0618(11) Uani 1 1 d . . . . .
H29 H -0.033944 0.321705 0.535060 0.074 Uiso 1 1 calc R U . . .
C30 C 0.0220(5) 0.3939(2) 0.5182(2) 0.0720(13) Uani 1 1 d . . . . .
H30 H -0.033228 0.396783 0.466850 0.086 Uiso 1 1 calc R U . . .
C31 C 0.1026(4) 0.43340(16) 0.5537(2) 0.0598(10) Uani 1 1 d . . . . .
H31 H 0.102455 0.463526 0.525878 0.072 Uiso 1 1 calc R U . . .
C32 C 0.1849(3) 0.43129(13) 0.62891(19) 0.0419(8) Uani 1 1 d . . . . .
C33 C 0.2620(3) 0.47512(13) 0.6681(2) 0.0439(8) Uani 1 1 d . . . . .
C34 C 0.2663(4) 0.52097(15) 0.6310(3) 0.0609(11) Uani 1 1 d . . . . .
H34 H 0.225709 0.523252 0.577458 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3270(5) 0.56230(17) 0.6696(3) 0.0785(15) Uani 1 1 d . . . . .
H35 H 0.330589 0.592625 0.642752 0.094 Uiso 1 1 calc R U . . .
C36 C 0.3833(4) 0.56007(16) 0.7476(4) 0.0769(14) Uani 1 1 d . . . . .
H36 H 0.420519 0.589272 0.775057 0.092 Uiso 1 1 calc R U . . .
C37 C 0.3856(4) 0.51557(14) 0.7858(3) 0.0562(10) Uani 1 1 d . . . . .
H37 H 0.426436 0.514152 0.839443 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3287(3) 0.47253(12) 0.7469(2) 0.0415(8) Uani 1 1 d . . . . .
C39 C 0.3408(3) 0.42512(12) 0.78788(18) 0.0389(7) Uani 1 1 d . . . . .
H39 H 0.339965 0.427011 0.843971 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2705(3) 0.38147(11) 0.74799(18) 0.0350(7) Uani 1 1 d . . . . .
C41 C 0.2311(4) 0.34214(16) 0.7946(2) 0.0566(9) Uani 1 1 d . . . . .
N1 N 0.1975(4) 0.30974(16) 0.8312(2) 0.0851(12) Uani 1 1 d . . . . .
Ni1 Ni 0.49199(4) 0.38064(2) 0.75928(2) 0.02931(12) Uani 1 1 d . . . . .
P1 P 0.57465(8) 0.31690(3) 0.70532(5) 0.0359(2) Uani 1 1 d . . . . .
P2 P 0.71803(8) 0.41038(3) 0.79449(5) 0.0382(2) 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
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C6 C1 C2 111.5(3) . . ?
C6 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C6 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C1 110.8(3) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 110.7(3) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 C5 110.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 112.2(3) . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C1 110.0(3) . . ?
C5 C6 P1 113.1(2) . . ?
C1 C6 P1 110.1(2) . . ?
C5 C6 H6 107.8 . . ?
C1 C6 H6 107.8 . . ?
P1 C6 H6 107.8 . . ?
C8 C7 C12 111.2(3) . . ?
C8 C7 H7A 109.4 . . ?
C12 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C12 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 111.7(4) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 111.2(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 110.9(4) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C12 110.3(3) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C7 C12 C11 110.6(3) . . ?
C7 C12 P1 115.7(2) . . ?
C11 C12 P1 110.8(2) . . ?
C7 C12 H12 106.4 . . ?
C11 C12 H12 106.4 . . ?
P1 C12 H12 106.4 . . ?
C14 C13 P1 117.1(2) . . ?
C14 C13 H13 121.4 . . ?
P1 C13 H13 121.4 . . ?
C13 C14 P2 116.7(2) . . ?
C13 C14 H14 121.7 . . ?
P2 C14 H14 121.7 . . ?
C16 C15 C20 113.3(3) . . ?
C16 C15 H15A 108.9 . . ?
C20 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C20 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 111.0(4) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 112.2(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 109.6(3) . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 112.0(3) . . ?
C20 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 C15 109.9(3) . . ?
C19 C20 P2 112.7(2) . . ?
C15 C20 P2 109.5(2) . . ?
C19 C20 H20 108.2 . . ?
C15 C20 H20 108.2 . . ?
P2 C20 H20 108.2 . . ?
C22 C21 C26 111.0(3) . . ?
C22 C21 H21A 109.4 . . ?
C26 C21 H21A 109.4 . . ?
C22 C21 H21B 109.4 . . ?
C26 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 112.0(3) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 111.7(3) . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 110.7(3) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 111.4(3) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 110.7(3) . . ?
C21 C26 P2 115.8(2) . . ?
C25 C26 P2 110.5(2) . . ?
C21 C26 H26 106.5 . . ?
C25 C26 H26 106.5 . . ?
P2 C26 H26 106.5 . . ?
C28 C27 C32 119.1(3) . . ?
C28 C27 C40 120.5(3) . . ?
C32 C27 C40 120.4(3) . . ?
C29 C28 C27 122.2(4) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 122.8(4) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?
C31 C32 C27 117.7(3) . . ?
C31 C32 C33 122.0(3) . . ?
C27 C32 C33 120.2(3) . . ?
C34 C33 C38 117.6(4) . . ?
C34 C33 C32 122.6(3) . . ?
C38 C33 C32 119.7(3) . . ?
C35 C34 C33 121.9(4) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 119.5(3) . . ?
C37 C38 C39 119.7(3) . . ?
C33 C38 C39 120.8(3) . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 Ni1 68.72(16) . . ?
C38 C39 Ni1 112.9(2) . . ?
C40 C39 H39 115.9 . . ?
C38 C39 H39 115.9 . . ?
Ni1 C39 H39 115.9 . . ?
C41 C40 C39 116.9(3) . . ?
C41 C40 C27 118.6(3) . . ?
C39 C40 C27 119.4(3) . . ?
C41 C40 Ni1 107.4(2) . . ?
C39 C40 Ni1 67.96(15) . . ?
C27 C40 Ni1 114.67(19) . . ?
N1 C41 C40 178.7(5) . . ?
C39 Ni1 C40 43.33(12) . . ?
C39 Ni1 P2 111.41(10) . . ?
C40 Ni1 P2 154.73(10) . . ?
C39 Ni1 P1 156.65(10) . . ?
C40 Ni1 P1 113.42(9) . . ?
P2 Ni1 P1 91.79(3) . . ?
C6 P1 C13 102.10(17) . . ?
C6 P1 C12 103.41(15) . . ?
C13 P1 C12 105.56(18) . . ?
C6 P1 Ni1 121.04(11) . . ?
C13 P1 Ni1 106.52(12) . . ?
C12 P1 Ni1 116.41(11) . . ?
C14 P2 C20 103.84(19) . . ?
C14 P2 C26 102.74(19) . . ?
C20 P2 C26 104.48(15) . . ?
C14 P2 Ni1 107.10(12) . . ?
C20 P2 Ni1 118.58(12) . . ?
C26 P2 Ni1 118.12(10) . . ?
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
C1 C6 1.527(4) . ?
C1 C2 1.548(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.524(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.531(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.518(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 P1 1.837(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.518(5) . ?
C7 C12 1.526(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.498(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.531(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.531(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P1 1.851(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.426(5) . ?
C13 P1 1.853(3) . ?
C13 H13 0.9500 . ?
C14 P2 1.846(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.524(5) . ?
C15 C20 1.525(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.493(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.530(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.513(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 P2 1.844(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.522(5) . ?
C21 C26 1.537(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.538(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.542(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 P2 1.844(3) . ?
C26 H26 1.0000 . ?
C27 C28 1.390(4) . ?
C27 C32 1.402(4) . ?
C27 C40 1.469(4) . ?
C28 C29 1.365(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.472(5) . ?
C33 C34 1.404(5) . ?
C33 C38 1.409(5) . ?
C34 C35 1.363(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.463(4) . ?
C39 C40 1.451(4) . ?
C39 Ni1 1.960(3) . ?
C39 H39 1.0000 . ?
C40 C41 1.434(5) . ?
C40 Ni1 1.970(3) . ?
C41 N1 1.165(5) . ?
Ni1 P2 2.1645(8) . ?
Ni1 P1 2.1715(9) . ?
