#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716197.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_7716197
loop_
_publ_author_name
'Park, Sanha'
'Seo, Mi Sook'
'Kim, Mingi'
'Lee, Kang Mun'
'Graham, Peter M.'
'Lee, Yunho'
_publ_section_title
;
 Reactivity of low-valent nickel carbonyl species supported by acridane
 based PNP ligands towards iodoalkanes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10120
_journal_page_last               10125
_journal_paper_doi               10.1039/d4dt01022a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C39 H48 N Ni P2'
_chemical_formula_sum            'C39 H48 N Ni P2'
_chemical_formula_weight         651.43
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.778(2)
_cell_angle_beta                 103.185(2)
_cell_angle_gamma                90.545(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3611(4)
_cell_length_b                   12.8811(6)
_cell_length_c                   14.9160(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.35
_cell_volume                     1733.55(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0716
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.195
_diffrn_reflns_theta_max         25.195
_diffrn_reflns_theta_min         2.236
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0901 after correction.
The Ratio of minimum to maximum transmission is 0.6358.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'Reddish orange'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       needle
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0445
_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)+(0.0372P)²+3.9209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4800
_reflns_number_total             6224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01022a2.cif
_cod_data_source_block           psh_115_0m
_cod_depositor_comments
;
Adding full bibliography for 7716197--7716200.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C78 H96 N2 Ni2 P4'
_cod_original_formula_weight         1302.86
_cod_original_formula_moiety         '2(C39 H48 N Ni P2)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1733.54(14)
_cod_database_code               7716197
_shelx_shelxl_version_number     2019/1
_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_max   0.939
_shelx_estimated_absorpt_t_min   0.686
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28), C31(H31), C37(H37), C34(H34)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C21(H21), C18(H18), C20(H20), C9(H9), C17(H17), C19(H19), C2(H2),
 C11(H11), C24(H24), C25(H25), C27(H27), C23(H23), C26(H26)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C), C35(H35A,H35B,H35C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C30(H30A,
 H30B,H30C), C39(H39A,H39B,H39C), C38(H38A,H38B,H38C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.71530(4) 0.12693(3) 0.16992(3) 0.01899(13) Uani 1 1 d . . . . .
P2 P 0.74297(9) 0.20850(6) 0.05472(5) 0.01790(19) Uani 1 1 d . . . . .
P1 P 0.68162(9) 0.06043(6) 0.29145(5) 0.01688(18) Uani 1 1 d . . . . .
N1 N 0.7025(3) 0.26334(19) 0.23901(16) 0.0173(5) Uani 1 1 d . . . . .
C7 C 0.6680(3) 0.4643(2) 0.3376(2) 0.0150(6) Uani 1 1 d . . . . .
C22 C 0.4994(3) 0.4510(2) 0.2968(2) 0.0163(6) Uani 1 1 d . . . . .
C6 C 0.7096(3) 0.2726(2) 0.3333(2) 0.0151(6) Uani 1 1 d . . . . .
C13 C 0.7376(3) 0.3526(2) 0.2053(2) 0.0151(6) Uani 1 1 d . . . . .
C5 C 0.7125(3) 0.3706(2) 0.3898(2) 0.0141(6) Uani 1 1 d . . . . .
C4 C 0.7380(3) 0.3737(2) 0.4855(2) 0.0154(6) Uani 1 1 d . . . . .
H4 H 0.744592 0.439944 0.523260 0.019 Uiso 1 1 calc R U . . .
C21 C 0.8538(3) 0.5987(2) 0.4432(2) 0.0186(7) Uani 1 1 d . . . . .
H21 H 0.928586 0.552318 0.432993 0.022 Uiso 1 1 calc R U . . .
C12 C 0.7696(3) 0.3415(2) 0.1165(2) 0.0163(6) Uani 1 1 d . . . . .
C3 C 0.7545(3) 0.2832(2) 0.5285(2) 0.0159(6) Uani 1 1 d . . . . .
C16 C 0.7072(3) 0.5701(2) 0.4001(2) 0.0157(6) Uani 1 1 d . . . . .
C18 C 0.6383(4) 0.7347(2) 0.4748(2) 0.0224(7) Uani 1 1 d . . . . .
H18 H 0.563625 0.781027 0.485512 0.027 Uiso 1 1 calc R U . . .
C20 C 0.8918(3) 0.6937(2) 0.5007(2) 0.0202(7) Uani 1 1 d . . . . .
H20 H 0.992061 0.712322 0.528800 0.024 Uiso 1 1 calc R U . . .
C8 C 0.7419(3) 0.4540(2) 0.25564(19) 0.0147(6) Uani 1 1 d . . . . .
C1 C 0.7120(3) 0.1797(2) 0.3748(2) 0.0158(6) Uani 1 1 d . . . . .
C9 C 0.7931(3) 0.5389(2) 0.2212(2) 0.0180(6) Uani 1 1 d . . . . .
H9 H 0.798631 0.606721 0.256316 0.022 Uiso 1 1 calc R U . . .
C17 C 0.6008(3) 0.6402(2) 0.4166(2) 0.0188(7) Uani 1 1 d . . . . .
H17 H 0.500589 0.622989 0.387409 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7826(4) 0.7618(2) 0.5171(2) 0.0228(7) Uani 1 1 d . . . . .
H19 H 0.807872 0.826385 0.557202 0.027 Uiso 1 1 calc R U . . .
C10 C 0.8363(3) 0.5279(2) 0.1374(2) 0.0178(6) Uani 1 1 d . . . . .
C14 C 0.7925(4) 0.2894(3) 0.6337(2) 0.0218(7) Uani 1 1 d . . . . .
H14A H 0.898188 0.281380 0.655751 0.033 Uiso 1 1 calc R U . . .
H14B H 0.738258 0.233196 0.651691 0.033 Uiso 1 1 calc R U . . .
H14C H 0.765504 0.357488 0.661622 0.033 Uiso 1 1 calc R U . . .
C2 C 0.7357(3) 0.1870(2) 0.4712(2) 0.0171(6) Uani 1 1 d . . . . .
H2 H 0.739199 0.124390 0.498618 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8189(3) 0.4292(2) 0.0843(2) 0.0191(7) Uani 1 1 d . . . . .
H11 H 0.840959 0.421210 0.024718 0.023 Uiso 1 1 calc R U . . .
C28 C 0.7950(4) -0.0389(2) 0.3480(2) 0.0234(7) Uani 1 1 d . . . . .
H28 H 0.770841 -0.043092 0.409407 0.028 Uiso 1 1 calc R U . . .
C24 C 0.2561(3) 0.4054(3) 0.3137(2) 0.0233(7) Uani 1 1 d . . . . .
H24 H 0.195348 0.379523 0.349481 0.028 Uiso 1 1 calc R U . . .
C25 C 0.1937(4) 0.4349(3) 0.2286(2) 0.0250(7) Uani 1 1 d . . . . .
H25 H 0.090224 0.429997 0.205500 0.030 Uiso 1 1 calc R U . . .
C31 C 0.4878(4) 0.0186(3) 0.2833(2) 0.0239(7) Uani 1 1 d . . . . .
H31 H 0.463397 -0.044436 0.234680 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4349(3) 0.4797(3) 0.2111(2) 0.0219(7) Uani 1 1 d . . . . .
H27 H 0.495000 0.505249 0.174774 0.026 Uiso 1 1 calc R U . . .
C15 C 0.9019(4) 0.6200(3) 0.1061(2) 0.0257(7) Uani 1 1 d . . . . .
H15A H 0.859682 0.684684 0.129141 0.039 Uiso 1 1 calc R U . . .
H15B H 0.880232 0.610988 0.037965 0.039 Uiso 1 1 calc R U . . .
H15C H 1.008523 0.624114 0.130758 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4078(3) 0.4131(2) 0.3476(2) 0.0200(7) Uani 1 1 d . . . . .
H23 H 0.449477 0.392216 0.406307 0.024 Uiso 1 1 calc R U . . .
C37 C 0.5737(4) 0.2093(3) -0.0384(2) 0.0272(8) Uani 1 1 d . . . . .
H37 H 0.561987 0.139101 -0.077723 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2836(4) 0.4717(3) 0.1775(2) 0.0283(8) Uani 1 1 d . . . . .
H26 H 0.241482 0.491765 0.118486 0.034 Uiso 1 1 calc R U . . .
C34 C 0.8944(4) 0.1925(3) -0.0051(2) 0.0277(8) Uani 1 1 d . . . . .
H34 H 0.899309 0.254516 -0.038198 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3867(4) 0.1053(3) 0.2491(3) 0.0306(8) Uani 1 1 d . . . . .
H33A H 0.408849 0.168934 0.294802 0.046 Uiso 1 1 calc R U . . .
H33B H 0.284058 0.082032 0.241433 0.046 Uiso 1 1 calc R U . . .
H33C H 0.402535 0.120194 0.189356 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4574(4) -0.0121(3) 0.3724(2) 0.0307(8) Uani 1 1 d . . . . .
H32A H 0.517775 -0.070831 0.390597 0.046 Uiso 1 1 calc R U . . .
H32B H 0.353309 -0.033014 0.361860 0.046 Uiso 1 1 calc R U . . .
H32C H 0.481458 0.047867 0.421968 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8691(4) 0.0936(3) -0.0768(3) 0.0378(9) Uani 1 1 d . . . . .
H35A H 0.851201 0.033115 -0.046796 0.057 Uiso 1 1 calc R U . . .
H35B H 0.956041 0.082536 -0.102470 0.057 Uiso 1 1 calc R U . . .
H35C H 0.783663 0.101668 -0.126968 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9570(4) -0.0060(3) 0.3651(3) 0.0370(9) Uani 1 1 d . . . . .
H29A H 0.981168 0.001706 0.305671 0.055 Uiso 1 1 calc R U . . .
H29B H 1.017375 -0.059677 0.394046 0.055 Uiso 1 1 calc R U . . .
H29C H 0.976604 0.060982 0.406386 0.055 Uiso 1 1 calc R U . . .
C36 C 1.0383(4) 0.1903(3) 0.0673(3) 0.0365(9) Uani 1 1 d . . . . .
H36A H 1.055371 0.256978 0.109132 0.055 Uiso 1 1 calc R U . . .
H36B H 1.119418 0.179605 0.035911 0.055 Uiso 1 1 calc R U . . .
H36C H 1.032717 0.132740 0.103312 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7621(4) -0.1464(3) 0.2887(3) 0.0323(8) Uani 1 1 d . . . . .
H30A H 0.658728 -0.167289 0.281370 0.049 Uiso 1 1 calc R U . . .
H30B H 0.824683 -0.197979 0.319303 0.049 Uiso 1 1 calc R U . . .
H30C H 0.781919 -0.142825 0.227442 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4420(4) 0.2209(4) 0.0057(3) 0.0475(11) Uani 1 1 d . . . . .
H39A H 0.439821 0.164805 0.043763 0.071 Uiso 1 1 calc R U . . .
H39B H 0.351441 0.216080 -0.043341 0.071 Uiso 1 1 calc R U . . .
H39C H 0.449847 0.289090 0.044910 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5777(5) 0.2917(3) -0.1024(3) 0.0420(10) Uani 1 1 d . . . . .
H38A H 0.590837 0.361670 -0.065848 0.063 Uiso 1 1 calc R U . . .
H38B H 0.485211 0.286998 -0.149766 0.063 Uiso 1 1 calc R U . . .
H38C H 0.659606 0.279147 -0.132814 0.063 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
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'
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
P1 Ni1 P2 174.30(3) . . ?
N1 Ni1 P2 87.36(8) . . ?
N1 Ni1 P1 87.06(8) . . ?
C12 P2 Ni1 98.44(10) . . ?
C12 P2 C37 105.43(15) . . ?
C12 P2 C34 104.89(15) . . ?
C37 P2 Ni1 114.14(12) . . ?
C34 P2 Ni1 125.78(12) . . ?
C34 P2 C37 105.72(16) . . ?
C1 P1 Ni1 98.59(10) . . ?
C1 P1 C28 106.38(14) . . ?
C1 P1 C31 104.18(14) . . ?
C28 P1 Ni1 125.32(11) . . ?
C28 P1 C31 105.88(15) . . ?
C31 P1 Ni1 114.00(11) . . ?
C6 N1 Ni1 119.7(2) . . ?
C13 N1 Ni1 119.80(19) . . ?
C13 N1 C6 116.8(2) . . ?
C5 C7 C22 106.7(2) . . ?
C5 C7 C16 112.8(2) . . ?
C16 C7 C22 110.5(2) . . ?
C8 C7 C22 107.3(2) . . ?
C8 C7 C5 107.1(2) . . ?
C8 C7 C16 112.0(2) . . ?
C27 C22 C7 121.7(3) . . ?
C27 C22 C23 117.8(3) . . ?
C23 C22 C7 120.5(3) . . ?
N1 C6 C5 122.8(3) . . ?
N1 C6 C1 118.4(3) . . ?
C5 C6 C1 118.7(3) . . ?
N1 C13 C12 118.4(3) . . ?
N1 C13 C8 122.7(3) . . ?
C8 C13 C12 118.9(3) . . ?
C6 C5 C7 115.7(2) . . ?
C4 C5 C7 124.8(3) . . ?
C4 C5 C6 119.0(3) . . ?
C5 C4 H4 118.7 . . ?
C5 C4 C3 122.6(3) . . ?
C3 C4 H4 118.7 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C16 121.1(3) . . ?
C13 C12 P2 114.3(2) . . ?
C11 C12 P2 126.1(2) . . ?
C11 C12 C13 119.6(3) . . ?
C4 C3 C14 121.4(3) . . ?
C2 C3 C4 117.4(3) . . ?
C2 C3 C14 121.2(3) . . ?
C21 C16 C7 120.1(3) . . ?
C17 C16 C7 122.2(3) . . ?
C17 C16 C21 117.8(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C13 C8 C7 116.1(3) . . ?
C9 C8 C7 124.1(3) . . ?
C9 C8 C13 119.1(3) . . ?
C6 C1 P1 113.6(2) . . ?
C2 C1 P1 126.9(2) . . ?
C2 C1 C6 119.5(3) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.8 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C9 C10 C11 118.0(3) . . ?
C9 C10 C15 120.7(3) . . ?
C11 C10 C15 121.3(3) . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C10 C11 H11 119.2 . . ?
P1 C28 H28 108.6 . . ?
C29 C28 P1 109.5(2) . . ?
C29 C28 H28 108.6 . . ?
C29 C28 C30 111.0(3) . . ?
C30 C28 P1 110.6(2) . . ?
C30 C28 H28 108.6 . . ?
C25 C24 H24 119.8 . . ?
C25 C24 C23 120.3(3) . . ?
C23 C24 H24 119.8 . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
P1 C31 H31 107.3 . . ?
C33 C31 P1 109.2(2) . . ?
C33 C31 H31 107.3 . . ?
C32 C31 P1 114.9(2) . . ?
C32 C31 H31 107.3 . . ?
C32 C31 C33 110.7(3) . . ?
C22 C27 H27 119.5 . . ?
C22 C27 C26 120.9(3) . . ?
C26 C27 H27 119.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
P2 C37 H37 107.2 . . ?
C39 C37 P2 109.0(2) . . ?
C39 C37 H37 107.2 . . ?
C39 C37 C38 111.5(3) . . ?
C38 C37 P2 114.2(2) . . ?
C38 C37 H37 107.2 . . ?
C25 C26 C27 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
P2 C34 H34 108.5 . . ?
C35 C34 P2 111.1(2) . . ?
C35 C34 H34 108.5 . . ?
C36 C34 P2 108.9(2) . . ?
C36 C34 H34 108.5 . . ?
C36 C34 C35 111.4(3) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 P2 2.1932(9) . ?
Ni1 P1 2.1897(9) . ?
Ni1 N1 1.932(2) . ?
P2 C12 1.818(3) . ?
P2 C37 1.854(3) . ?
P2 C34 1.839(3) . ?
P1 C1 1.817(3) . ?
P1 C28 1.840(3) . ?
P1 C31 1.860(3) . ?
N1 C6 1.381(4) . ?
N1 C13 1.381(4) . ?
C7 C22 1.556(4) . ?
C7 C5 1.533(4) . ?
C7 C16 1.534(4) . ?
C7 C8 1.528(4) . ?
C22 C27 1.384(4) . ?
C22 C23 1.391(4) . ?
C6 C5 1.416(4) . ?
C6 C1 1.418(4) . ?
C13 C12 1.412(4) . ?
C13 C8 1.411(4) . ?
C5 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.399(4) . ?
C21 H21 0.9500 . ?
C21 C16 1.398(4) . ?
C21 C20 1.389(4) . ?
C12 C11 1.400(4) . ?
C3 C14 1.518(4) . ?
C3 C2 1.392(4) . ?
C16 C17 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.388(4) . ?
C18 C19 1.374(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.396(4) . ?
C8 C9 1.395(4) . ?
C1 C2 1.393(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C17 H17 0.9500 . ?
C19 H19 0.9500 . ?
C10 C11 1.390(4) . ?
C10 C15 1.507(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2 0.9500 . ?
C11 H11 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.526(5) . ?
C28 C30 1.526(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C24 C23 1.392(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(5) . ?
C31 H31 1.0000 . ?
C31 C33 1.535(5) . ?
C31 C32 1.521(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23 0.9500 . ?
C37 H37 1.0000 . ?
C37 C39 1.524(5) . ?
C37 C38 1.526(5) . ?
C26 H26 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.527(5) . ?
C34 C36 1.526(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 P2 C12 C13 -11.2(2) . . . . ?
Ni1 P2 C12 C11 168.0(2) . . . . ?
Ni1 P2 C37 C39 36.9(3) . . . . ?
Ni1 P2 C37 C38 162.4(2) . . . . ?
Ni1 P2 C34 C35 80.1(3) . . . . ?
Ni1 P2 C34 C36 -43.0(3) . . . . ?
Ni1 P1 C1 C6 14.5(2) . . . . ?
Ni1 P1 C1 C2 -165.8(3) . . . . ?
Ni1 P1 C28 C29 48.7(3) . . . . ?
Ni1 P1 C28 C30 -73.9(3) . . . . ?
Ni1 P1 C31 C33 -46.0(2) . . . . ?
Ni1 P1 C31 C32 -171.0(2) . . . . ?
Ni1 N1 C6 C5 174.9(2) . . . . ?
Ni1 N1 C6 C1 -5.9(4) . . . . ?
Ni1 N1 C13 C12 5.5(4) . . . . ?
Ni1 N1 C13 C8 -174.8(2) . . . . ?
P2 C12 C11 C10 -179.7(2) . . . . ?
P1 C1 C2 C3 -178.5(2) . . . . ?
N1 C6 C5 C7 15.1(4) . . . . ?
N1 C6 C5 C4 -172.1(3) . . . . ?
N1 C6 C1 P1 -7.4(4) . . . . ?
N1 C6 C1 C2 172.8(3) . . . . ?
N1 C13 C12 P2 5.3(4) . . . . ?
N1 C13 C12 C11 -174.0(3) . . . . ?
N1 C13 C8 C7 -15.4(4) . . . . ?
N1 C13 C8 C9 173.3(3) . . . . ?
C7 C22 C27 C26 -177.2(3) . . . . ?
C7 C22 C23 C24 177.1(3) . . . . ?
C7 C5 C4 C3 169.1(3) . . . . ?
C7 C16 C17 C18 178.7(3) . . . . ?
C7 C8 C9 C10 -168.6(3) . . . . ?
C22 C7 C5 C6 71.7(3) . . . . ?
C22 C7 C5 C4 -100.7(3) . . . . ?
C22 C7 C16 C21 -179.2(3) . . . . ?
C22 C7 C16 C17 1.1(4) . . . . ?
C22 C7 C8 C13 -71.0(3) . . . . ?
C22 C7 C8 C9 99.8(3) . . . . ?
C22 C27 C26 C25 0.0(5) . . . . ?
C6 N1 C13 C12 163.5(3) . . . . ?
C6 N1 C13 C8 -16.8(4) . . . . ?
C6 C5 C4 C3 -3.0(4) . . . . ?
C6 C1 C2 C3 1.3(4) . . . . ?
C13 N1 C6 C5 16.9(4) . . . . ?
C13 N1 C6 C1 -164.0(3) . . . . ?
C13 C12 C11 C10 -0.5(4) . . . . ?
C13 C8 C9 C10 1.9(4) . . . . ?
C5 C7 C22 C27 -144.0(3) . . . . ?
C5 C7 C22 C23 38.4(4) . . . . ?
C5 C7 C16 C21 61.3(4) . . . . ?
C5 C7 C16 C17 -118.3(3) . . . . ?
C5 C7 C8 C13 43.2(3) . . . . ?
C5 C7 C8 C9 -145.9(3) . . . . ?
C5 C6 C1 P1 171.7(2) . . . . ?
C5 C6 C1 C2 -8.0(4) . . . . ?
C5 C4 C3 C14 175.9(3) . . . . ?
C5 C4 C3 C2 -3.7(4) . . . . ?
C4 C3 C2 C1 4.6(4) . . . . ?
C21 C16 C17 C18 -0.9(4) . . . . ?
C21 C20 C19 C18 -1.1(5) . . . . ?
C12 P2 C37 C39 -70.0(3) . . . . ?
C12 P2 C37 C38 55.5(3) . . . . ?
C12 P2 C34 C35 -167.7(3) . . . . ?
C12 P2 C34 C36 69.3(3) . . . . ?
C12 C13 C8 C7 164.3(3) . . . . ?
C12 C13 C8 C9 -7.0(4) . . . . ?
C16 C7 C22 C27 93.0(3) . . . . ?
C16 C7 C22 C23 -84.7(3) . . . . ?
C16 C7 C5 C6 -166.7(2) . . . . ?
C16 C7 C5 C4 21.0(4) . . . . ?
C16 C7 C8 C13 167.4(2) . . . . ?
C16 C7 C8 C9 -21.7(4) . . . . ?
C16 C21 C20 C19 0.8(5) . . . . ?
C20 C21 C16 C7 -179.5(3) . . . . ?
C20 C21 C16 C17 0.2(4) . . . . ?
C8 C7 C22 C27 -29.5(4) . . . . ?
C8 C7 C22 C23 152.9(3) . . . . ?
C8 C7 C5 C6 -43.0(3) . . . . ?
C8 C7 C5 C4 144.7(3) . . . . ?
C8 C7 C16 C21 -59.6(3) . . . . ?
C8 C7 C16 C17 120.8(3) . . . . ?
C8 C13 C12 P2 -174.4(2) . . . . ?
C8 C13 C12 C11 6.3(4) . . . . ?
C8 C9 C10 C11 3.9(4) . . . . ?
C8 C9 C10 C15 -175.3(3) . . . . ?
C1 P1 C28 C29 -64.8(3) . . . . ?
C1 P1 C28 C30 172.5(2) . . . . ?
C1 P1 C31 C33 60.3(3) . . . . ?
C1 P1 C31 C32 -64.7(3) . . . . ?
C1 C6 C5 C7 -164.0(3) . . . . ?
C1 C6 C5 C4 8.8(4) . . . . ?
C9 C10 C11 C12 -4.6(4) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C19 C18 C17 C16 0.6(5) . . . . ?
C14 C3 C2 C1 -175.0(3) . . . . ?
C28 P1 C1 C6 145.3(2) . . . . ?
C28 P1 C1 C2 -35.0(3) . . . . ?
C28 P1 C31 C33 172.3(2) . . . . ?
C28 P1 C31 C32 47.3(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C24 C23 C22 0.2(5) . . . . ?
C31 P1 C1 C6 -103.1(2) . . . . ?
C31 P1 C1 C2 76.6(3) . . . . ?
C31 P1 C28 C29 -175.3(2) . . . . ?
C31 P1 C28 C30 62.1(3) . . . . ?
C27 C22 C23 C24 -0.7(5) . . . . ?
C15 C10 C11 C12 174.5(3) . . . . ?
C23 C22 C27 C26 0.6(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C37 P2 C12 C13 106.8(2) . . . . ?
C37 P2 C12 C11 -74.0(3) . . . . ?
C37 P2 C34 C35 -56.5(3) . . . . ?
C37 P2 C34 C36 -179.6(2) . . . . ?
C34 P2 C12 C13 -141.8(2) . . . . ?
C34 P2 C12 C11 37.3(3) . . . . ?
C34 P2 C37 C39 179.2(3) . . . . ?
C34 P2 C37 C38 -55.3(3) . . . . ?
