#------------------------------------------------------------------------------
#$Date: 2022-01-13 00:57:33 +0200 (Thu, 13 Jan 2022) $
#$Revision: 272008 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129548.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_7129548
loop_
_publ_author_name
'Yao, Changguang'
'Zhang, Tonghuan'
'Gonçalves, Théo P.'
'Huang, Kuo-Wei'
_publ_section_title
;
 Selective benzylic Csp3--H bond activations mediated by a
 phosphorus--nitrogen PN3P-nickel complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06507F
_journal_year                    2022
_chemical_formula_moiety         'C34 H59 N3 Ni P2'
_chemical_formula_sum            'C34 H59 N3 Ni P2'
_chemical_formula_weight         630.49
_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   geom
_audit_creation_date             2018-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-17 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.6900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4115(4)
_cell_length_b                   31.8743(13)
_cell_length_c                   10.1621(4)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.28
_cell_volume                     3384.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            62383
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.574
_diffrn_reflns_theta_min         2.051
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.694
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         11301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0491
_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)+(0.0622P)²+3.2436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1310
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9507
_reflns_number_total             11301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06507f2.cif
_cod_data_source_block           ycg-98_a
_cod_database_code               7129548
_shelx_shelxl_version_number     2016/6
_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   0.903
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C10(H10A,H10B), C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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 0.18730(16) 0.39328(6) 0.2611(2) 0.0138(3) Uani 1 1 d . . . . .
C2 C 0.08146(16) 0.41186(6) 0.1278(2) 0.0158(3) Uani 1 1 d . . . . .
C3 C 0.13322(18) 0.44016(6) 0.0463(2) 0.0186(4) Uani 1 1 d . . . . .
H3 H 0.073514 0.455114 -0.033248 0.022 Uiso 1 1 calc R . . . .
C4 C 0.25746(17) 0.44583(6) 0.0778(2) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.35213(17) 0.42128(6) 0.1963(2) 0.0139(3) Uani 1 1 d . . . . .
C6 C -0.01263(17) 0.43692(6) 0.1721(2) 0.0192(4) Uani 1 1 d . . . . .
H6A H -0.083801 0.447115 0.084198 0.023 Uiso 1 1 calc R . . . .
H6B H -0.049432 0.417814 0.222335 0.023 Uiso 1 1 calc R . . . .
C7 C 0.0475(2) 0.47416(7) 0.2689(3) 0.0248(4) Uani 1 1 d . . . . .
H7A H 0.114511 0.464247 0.359031 0.037 Uiso 1 1 calc GR . . . .
H7B H -0.018267 0.489082 0.289662 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.084966 0.493176 0.220628 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.00707(19) 0.37501(7) 0.0305(2) 0.0222(4) Uani 1 1 d . . . . .
H8A H -0.031469 0.357791 0.083867 0.027 Uiso 1 1 calc R . . . .
H8B H -0.063681 0.386617 -0.054997 0.027 Uiso 1 1 calc R . . . .
C9 C 0.0891(2) 0.34660(7) -0.0197(3) 0.0287(5) Uani 1 1 d . . . . .
H9A H 0.123005 0.362905 -0.078417 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.036647 0.323488 -0.077032 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.160277 0.335229 0.064080 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.30607(19) 0.47621(7) -0.0022(2) 0.0223(4) Uani 1 1 d . . . . .
H10A H 0.234159 0.484712 -0.092204 0.027 Uiso 1 1 calc R . . . .
H10B H 0.370572 0.461934 -0.028658 0.027 Uiso 1 1 calc R . . . .
C11 C 0.3658(2) 0.51523(7) 0.0851(3) 0.0332(5) Uani 1 1 d . . . . .
H11A H 0.302476 0.529528 0.111635 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.394030 0.534156 0.027541 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.439550 0.507142 0.172294 0.050 Uiso 1 1 calc GR . . . .
C12 C 0.21974(18) 0.29703(6) 0.4872(2) 0.0178(4) Uani 1 1 d . . . . .
C13 C 0.1970(2) 0.28093(7) 0.3368(3) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.179833 0.250715 0.331567 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.273202 0.286250 0.317494 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.123424 0.295526 0.265134 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.3211(2) 0.26890(7) 0.5975(3) 0.0254(4) Uani 1 1 d . . . . .
H14A H 0.288622 0.240112 0.588495 0.038 Uiso 1 1 calc GR . . . .
H14B H 0.339902 0.279333 0.694608 0.038 Uiso 1 1 calc GR . . . .
H14C H 0.399390 0.269301 0.579788 0.038 Uiso 1 1 calc GR . . . .
C15 C 0.09390(19) 0.29409(7) 0.5080(3) 0.0242(4) Uani 1 1 d . . . . .
H15A H 0.029946 0.312569 0.438901 0.036 Uiso 1 1 calc GR . . . .
H15B H 0.108715 0.302732 0.605921 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.062757 0.265094 0.492286 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.27004(18) 0.38274(6) 0.6464(2) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.3468(2) 0.42290(7) 0.6515(3) 0.0258(4) Uani 1 1 d . . . . .
H17A H 0.341200 0.442007 0.724297 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.311457 0.436649 0.557312 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.436580 0.415602 0.676112 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.3345(2) 0.35974(8) 0.7894(2) 0.0256(4) Uani 1 1 d . . . . .
H18A H 0.421501 0.351666 0.802999 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.285172 0.334545 0.789061 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.338270 0.378252 0.868019 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.1336(2) 0.39521(7) 0.6243(3) 0.0253(4) Uani 1 1 d . . . . .
H19A H 0.136847 0.414101 0.701758 0.038 Uiso 1 1 calc GR . . . .
H19B H 0.084836 0.370001 0.625314 0.038 Uiso 1 1 calc GR . . . .
H19C H 0.091943 0.409512 0.531628 0.038 Uiso 1 1 calc GR . . . .
C20 C 0.63136(19) 0.35829(6) 0.2368(2) 0.0213(4) Uani 1 1 d . . . . .
C21 C 0.6472(2) 0.38185(8) 0.1122(3) 0.0271(4) Uani 1 1 d . . . . .
H21A H 0.715225 0.402853 0.151344 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.566687 0.395806 0.053009 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.669919 0.361822 0.053012 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.7575(2) 0.33674(7) 0.3259(3) 0.0276(5) Uani 1 1 d . . . . .
H22A H 0.750690 0.322790 0.408545 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.826083 0.357672 0.359983 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.776811 0.315882 0.266677 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.5231(2) 0.32580(7) 0.1698(3) 0.0249(4) Uani 1 1 d . . . . .
H23A H 0.544226 0.307140 0.105817 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.442627 0.340411 0.114698 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.513779 0.309252 0.246274 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.69429(17) 0.43157(6) 0.4579(2) 0.0174(3) Uani 1 1 d . . . . .
C25 C 0.7571(2) 0.45522(7) 0.3733(3) 0.0264(4) Uani 1 1 d . . . . .
H25A H 0.806810 0.478765 0.430787 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.690916 0.465880 0.283819 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.814020 0.436234 0.350680 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.7976(2) 0.41110(7) 0.5903(3) 0.0278(5) Uani 1 1 d . . . . .
H26A H 0.840339 0.388860 0.559572 0.042 Uiso 1 1 calc GR . . . .
H26B H 0.757941 0.399061 0.651224 0.042 Uiso 1 1 calc GR . . . .
H26C H 0.860613 0.432308 0.644836 0.042 Uiso 1 1 calc GR . . . .
C27 C 0.6194(2) 0.46295(7) 0.5091(3) 0.0241(4) Uani 1 1 d . . . . .
H27A H 0.678845 0.483235 0.574842 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.574583 0.447845 0.559155 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.556931 0.477782 0.426077 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.56305(18) 0.33709(7) 0.6130(2) 0.0215(4) Uani 1 1 d . . . . .
H28A H 0.619871 0.358621 0.677507 0.026 Uiso 1 1 calc R . . . .
H28B H 0.513723 0.324486 0.663886 0.026 Uiso 1 1 calc R . . . .
C29 C 0.6470(2) 0.30315(7) 0.5931(3) 0.0242(4) Uani 1 1 d . . . . .
C30 C 0.5985(2) 0.27145(7) 0.4904(3) 0.0279(5) Uani 1 1 d . . . . .
H30 H 0.509340 0.270787 0.431906 0.034 Uiso 1 1 calc R . . . .
C31 C 0.6770(2) 0.24093(8) 0.4715(3) 0.0316(5) Uani 1 1 d . . . . .
H31 H 0.641471 0.220075 0.399577 0.038 Uiso 1 1 calc R . . . .
C32 C 0.8069(3) 0.24071(8) 0.5569(3) 0.0357(6) Uani 1 1 d . . . . .
H32 H 0.860951 0.219965 0.543594 0.043 Uiso 1 1 calc R . . . .
C33 C 0.8571(2) 0.27117(8) 0.6622(3) 0.0339(5) Uani 1 1 d . . . . .
H33 H 0.945887 0.271046 0.722334 0.041 Uiso 1 1 calc R . . . .
C34 C 0.7784(2) 0.30190(8) 0.6803(3) 0.0289(5) Uani 1 1 d . . . . .
H34 H 0.814353 0.322478 0.753148 0.035 Uiso 1 1 calc R . . . .
N1 N 0.31384(14) 0.39617(5) 0.28267(18) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.15085(14) 0.37332(5) 0.34928(18) 0.0156(3) Uani 1 1 d . . . . .
N3 N 0.47129(15) 0.42389(5) 0.21471(19) 0.0168(3) Uani 1 1 d . . . . .
Ni1 Ni 0.44099(2) 0.36604(2) 0.44179(3) 0.01348(7) Uani 1 1 d . . . . .
P1 P 0.27505(4) 0.35237(2) 0.49035(5) 0.01340(9) Uani 1 1 d . . . . .
P2 P 0.57206(4) 0.39244(2) 0.34810(6) 0.01453(10) 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'
P P 0.1023 0.0942 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.43(16) . . ?
N2 C1 C2 116.42(15) . . ?
N2 C1 N1 122.10(17) . . ?
C1 C2 C6 109.67(16) . . ?
C1 C2 C8 107.89(15) . . ?
C3 C2 C1 112.17(15) . . ?
C3 C2 C6 108.96(16) . . ?
C3 C2 C8 109.93(17) . . ?
C6 C2 C8 108.13(15) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 C2 124.51(17) . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 118.81(17) . . ?
C3 C4 C10 122.96(18) . . ?
C5 C4 C10 118.23(16) . . ?
N1 C5 C4 120.66(15) . . ?
N3 C5 C4 117.65(16) . . ?
N3 C5 N1 121.69(17) . . ?
C2 C6 H6A 108.7 . . ?
C2 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C2 114.06(16) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 108.7 . . ?
C2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C2 114.16(17) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.0 . . ?
C4 C10 H10B 109.0 . . ?
C4 C10 C11 112.79(19) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 107.98(17) . . ?
C13 C12 C15 108.88(18) . . ?
C13 C12 P1 104.72(13) . . ?
C14 C12 C15 109.60(17) . . ?
C14 C12 P1 112.86(14) . . ?
C15 C12 P1 112.52(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P1 104.32(14) . . ?
C18 C16 C17 108.47(18) . . ?
C18 C16 C19 109.65(17) . . ?
C18 C16 P1 112.94(14) . . ?
C19 C16 C17 108.64(17) . . ?
C19 C16 P1 112.55(15) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 107.49(19) . . ?
C21 C20 P2 113.63(15) . . ?
C22 C20 C21 108.23(18) . . ?
C22 C20 C23 110.94(18) . . ?
C22 C20 P2 112.73(16) . . ?
C23 C20 P2 103.66(14) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C26 109.63(17) . . ?
C25 C24 C27 108.76(17) . . ?
C25 C24 P2 113.64(15) . . ?
C26 C24 C27 108.41(19) . . ?
C26 C24 P2 111.48(14) . . ?
C27 C24 P2 104.67(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
H28A C28 H28B 107.1 . . ?
C29 C28 H28A 107.7 . . ?
C29 C28 H28B 107.7 . . ?
C29 C28 Ni1 118.65(16) . . ?
Ni1 C28 H28A 107.7 . . ?
Ni1 C28 H28B 107.7 . . ?
C30 C29 C28 122.4(2) . . ?
C30 C29 C34 117.0(2) . . ?
C34 C29 C28 120.7(2) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C1 N1 C5 121.19(16) . . ?
C1 N1 Ni1 119.09(12) . . ?
C5 N1 Ni1 119.67(12) . . ?
C1 N2 P1 112.72(12) . . ?
C5 N3 P2 114.17(13) . . ?
C28 Ni1 P1 94.40(6) . . ?
C28 Ni1 P2 101.30(6) . . ?
N1 Ni1 C28 175.39(8) . . ?
N1 Ni1 P1 82.01(5) . . ?
N1 Ni1 P2 82.11(5) . . ?
P1 Ni1 P2 163.87(2) . . ?
C12 P1 C16 112.12(9) . . ?
C12 P1 Ni1 120.11(6) . . ?
C16 P1 Ni1 114.27(6) . . ?
N2 P1 C12 101.26(9) . . ?
N2 P1 C16 102.24(9) . . ?
N2 P1 Ni1 103.67(6) . . ?
C20 P2 Ni1 120.14(7) . . ?
C24 P2 C20 112.49(9) . . ?
C24 P2 Ni1 117.61(7) . . ?
N3 P2 C20 98.80(9) . . ?
N3 P2 C24 100.68(9) . . ?
N3 P2 Ni1 101.93(6) . . ?
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 C2 1.527(3) . ?
C1 N1 1.374(2) . ?
C1 N2 1.296(2) . ?
C2 C3 1.497(3) . ?
C2 C6 1.544(3) . ?
C2 C8 1.550(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.334(3) . ?
C4 C5 1.478(3) . ?
C4 C10 1.506(3) . ?
C5 N1 1.382(2) . ?
C5 N3 1.298(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.530(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(3) . ?
C12 C14 1.535(3) . ?
C12 C15 1.536(3) . ?
C12 P1 1.8691(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.540(3) . ?
C16 C18 1.527(3) . ?
C16 C19 1.534(3) . ?
C16 P1 1.878(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.545(3) . ?
C20 C22 1.522(3) . ?
C20 C23 1.545(3) . ?
C20 P2 1.880(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.522(3) . ?
C24 C26 1.534(3) . ?
C24 C27 1.536(3) . ?
C24 P2 1.8695(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.511(3) . ?
C28 Ni1 1.967(2) . ?
C29 C30 1.397(3) . ?
C29 C34 1.403(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
N1 Ni1 1.9383(16) . ?
N2 P1 1.6962(17) . ?
N3 P2 1.7063(17) . ?
Ni1 P1 2.1841(5) . ?
Ni1 P2 2.2353(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C23 H23B N3 0.98 2.82 3.248(3) 107.2 .
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
C1 C2 C3 C4 5.7(3) . . . . ?
C1 C2 C6 C7 62.3(2) . . . . ?
C1 C2 C8 C9 -60.2(2) . . . . ?
C1 N2 P1 C12 -129.52(14) . . . . ?
C1 N2 P1 C16 114.64(15) . . . . ?
C1 N2 P1 Ni1 -4.42(15) . . . . ?
C2 C1 N1 C5 9.8(3) . . . . ?
C2 C1 N1 Ni1 -172.50(13) . . . . ?
C2 C1 N2 P1 177.83(13) . . . . ?
C2 C3 C4 C5 3.1(3) . . . . ?
C2 C3 C4 C10 -176.88(19) . . . . ?
C3 C2 C6 C7 -60.8(2) . . . . ?
C3 C2 C8 C9 62.4(2) . . . . ?
C3 C4 C5 N1 -6.7(3) . . . . ?
C3 C4 C5 N3 172.64(19) . . . . ?
C3 C4 C10 C11 106.8(2) . . . . ?
C4 C5 N1 C1 0.0(3) . . . . ?
C4 C5 N1 Ni1 -177.64(13) . . . . ?
C4 C5 N3 P2 -176.87(14) . . . . ?
C5 C4 C10 C11 -73.2(2) . . . . ?
C5 N3 P2 C20 117.93(16) . . . . ?
C5 N3 P2 C24 -127.04(15) . . . . ?
C5 N3 P2 Ni1 -5.57(16) . . . . ?
C6 C2 C3 C4 127.3(2) . . . . ?
C6 C2 C8 C9 -178.79(18) . . . . ?
C8 C2 C3 C4 -114.3(2) . . . . ?
C8 C2 C6 C7 179.72(18) . . . . ?
C10 C4 C5 N1 173.36(18) . . . . ?
C10 C4 C5 N3 -7.3(3) . . . . ?
C13 C12 P1 C16 165.80(13) . . . . ?
C13 C12 P1 N2 57.49(15) . . . . ?
C13 C12 P1 Ni1 -55.72(15) . . . . ?
C14 C12 P1 C16 -76.99(16) . . . . ?
C14 C12 P1 N2 174.69(15) . . . . ?
C14 C12 P1 Ni1 61.49(16) . . . . ?
C15 C12 P1 C16 47.69(18) . . . . ?
C15 C12 P1 N2 -60.62(17) . . . . ?
C15 C12 P1 Ni1 -173.83(13) . . . . ?
C17 C16 P1 C12 167.18(13) . . . . ?
C17 C16 P1 N2 -85.13(14) . . . . ?
C17 C16 P1 Ni1 26.16(15) . . . . ?
C18 C16 P1 C12 49.60(17) . . . . ?
C18 C16 P1 N2 157.29(14) . . . . ?
C18 C16 P1 Ni1 -91.42(15) . . . . ?
C19 C16 P1 C12 -75.23(17) . . . . ?
C19 C16 P1 N2 32.46(16) . . . . ?
C19 C16 P1 Ni1 143.75(13) . . . . ?
C21 C20 P2 C24 -69.72(17) . . . . ?
C21 C20 P2 N3 35.77(16) . . . . ?
C21 C20 P2 Ni1 145.15(13) . . . . ?
C22 C20 P2 C24 53.89(18) . . . . ?
C22 C20 P2 N3 159.38(15) . . . . ?
C22 C20 P2 Ni1 -91.24(15) . . . . ?
C23 C20 P2 C24 173.93(14) . . . . ?
C23 C20 P2 N3 -80.58(15) . . . . ?
C23 C20 P2 Ni1 28.80(17) . . . . ?
C25 C24 P2 C20 47.55(18) . . . . ?
C25 C24 P2 N3 -56.72(16) . . . . ?
C25 C24 P2 Ni1 -166.36(12) . . . . ?
C26 C24 P2 C20 -76.94(17) . . . . ?
C26 C24 P2 N3 178.78(15) . . . . ?
C26 C24 P2 Ni1 69.14(16) . . . . ?
C27 C24 P2 C20 166.07(14) . . . . ?
C27 C24 P2 N3 61.80(15) . . . . ?
C27 C24 P2 Ni1 -47.85(15) . . . . ?
C28 C29 C30 C31 178.8(2) . . . . ?
C28 C29 C34 C33 -179.2(2) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C30 C29 C34 C33 1.8(4) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C32 C33 C34 C29 -0.2(4) . . . . ?
C34 C29 C30 C31 -2.2(3) . . . . ?
N1 C1 C2 C3 -12.3(3) . . . . ?
N1 C1 C2 C6 -133.49(18) . . . . ?
N1 C1 C2 C8 108.95(19) . . . . ?
N1 C1 N2 P1 0.5(2) . . . . ?
N1 C5 N3 P2 2.4(2) . . . . ?
N2 C1 C2 C3 170.36(17) . . . . ?
N2 C1 C2 C6 49.1(2) . . . . ?
N2 C1 C2 C8 -68.4(2) . . . . ?
N2 C1 N1 C5 -172.97(17) . . . . ?
N2 C1 N1 Ni1 4.7(2) . . . . ?
N3 C5 N1 C1 -179.24(18) . . . . ?
N3 C5 N1 Ni1 3.1(2) . . . . ?
Ni1 C28 C29 C30 -47.0(3) . . . . ?
Ni1 C28 C29 C34 134.0(2) . . . . ?
