#------------------------------------------------------------------------------
#$Date: 2021-06-20 03:49:49 +0300 (Sun, 20 Jun 2021) $
#$Revision: 266584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563595.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_1563595
loop_
_publ_author_name
'Min, Sehye'
'Choi, Jonghoon'
'Yoo, Changho'
'Graham, Peter M.'
'Lee, Yunho'
_publ_section_title
;
 Ni(0)-Promoted Activation of Csp2--H and Csp2--O Bonds
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02210E
_journal_year                    2021
_chemical_formula_sum            'C36 H51 N Ni P2'
_chemical_formula_weight         618.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.849(3)
_cell_length_b                   16.888(5)
_cell_length_c                   18.019(6)
_cell_measurement_reflns_used    35477
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.499
_cell_measurement_theta_min      1.206
_cell_volume                     3301.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35477
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.206
_exptl_absorpt_coefficient_mu    0.709
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       dot
_exptl_crystal_F_000             1328
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6113
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.558
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0492
_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)+(0.0604P)²+4.5830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.919
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                5044
_reflns_number_total             6113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02210e2.cif
_cod_data_source_block           0714A-1_a
_cod_original_cell_volume        3301.3(18)
_cod_database_code               1563595
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.51946(7) 0.78410(4) 0.44253(5) 0.0208(2) Uani 1 1 d . . . . .
P2 P 0.66572(15) 0.75107(10) 0.36521(10) 0.0216(4) Uani 1 1 d . . . . .
P1 P 0.39041(17) 0.80819(10) 0.53277(10) 0.0240(4) Uani 1 1 d . . . . .
N1 N 0.5685(5) 0.6920(3) 0.4992(3) 0.0196(12) Uani 1 1 d . . . . .
C12 C 0.6562(6) 0.6393(4) 0.4711(4) 0.0196(14) Uani 1 1 d . . . . .
C2 C 0.3675(6) 0.7130(4) 0.6620(4) 0.0249(15) Uani 1 1 d . . . . .
H2 H 0.308917 0.748867 0.679037 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6948(6) 0.5697(4) 0.5092(4) 0.0208(14) Uani 1 1 d . . . . .
C5 C 0.5468(6) 0.6080(4) 0.6110(4) 0.0191(14) Uani 1 1 d . . . . .
C10 C 0.7921(6) 0.6025(4) 0.3690(4) 0.0241(14) Uani 1 1 d . . . . .
H10 H 0.822838 0.613461 0.321941 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4883(6) 0.5967(4) 0.6783(4) 0.0240(15) Uani 1 1 d . . . . .
H4 H 0.511084 0.553312 0.706966 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3967(6) 0.6471(4) 0.7055(4) 0.0250(15) Uani 1 1 d . . . . .
C8 C 0.7803(6) 0.5204(4) 0.4761(4) 0.0247(15) Uani 1 1 d . . . . .
H8 H 0.806174 0.475856 0.502078 0.030 Uiso 1 1 calc R U . . .
C9 C 0.8301(6) 0.5339(4) 0.4057(4) 0.0264(16) Uani 1 1 d . . . . .
C11 C 0.7088(6) 0.6549(4) 0.4018(4) 0.0219(15) Uani 1 1 d . . . . .
C13 C 0.5154(6) 0.6748(4) 0.5667(4) 0.0173(13) Uani 1 1 d . . . . .
C27 C 0.8057(6) 0.8121(4) 0.3767(4) 0.0303(17) Uani 1 1 d . . . . .
H27 H 0.785995 0.865493 0.358937 0.036 Uiso 1 1 calc R U . . .
C1 C 0.4233(6) 0.7262(4) 0.5943(4) 0.0205(14) Uani 1 1 d . . . . .
C6 C 0.6509(7) 0.5522(4) 0.5882(4) 0.0243(15) Uani 1 1 d . . . . .
C24 C 0.6459(7) 0.7388(4) 0.2644(4) 0.0274(16) Uani 1 1 d . . . . .
H24 H 0.719252 0.711109 0.246096 0.033 Uiso 1 1 calc R U . . .
C20 C 0.1971(8) 0.7198(5) 0.4785(5) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.202093 0.681042 0.517328 0.072 Uiso 1 1 calc R U . . .
H20B H 0.255957 0.707386 0.440464 0.072 Uiso 1 1 calc R U . . .
H20C H 0.115599 0.719560 0.457711 0.072 Uiso 1 1 calc R U . . .
C26 C 0.6391(8) 0.8186(5) 0.2226(4) 0.0365(18) Uani 1 1 d . . . . .
H26A H 0.628327 0.808846 0.170514 0.055 Uiso 1 1 calc R U . . .
H26B H 0.714075 0.847594 0.230390 0.055 Uiso 1 1 calc R U . . .
H26C H 0.570655 0.848821 0.240942 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9242(7) 0.4784(4) 0.3727(4) 0.0332(17) Uani 1 1 d . . . . .
H15A H 1.005441 0.495290 0.386693 0.050 Uiso 1 1 calc R U . . .
H15B H 0.917080 0.478835 0.319602 0.050 Uiso 1 1 calc R U . . .
H15C H 0.910034 0.425711 0.390824 0.050 Uiso 1 1 calc R U . . .
C28 C 0.8373(7) 0.8189(5) 0.4590(5) 0.040(2) Uani 1 1 d . . . . .
H28A H 0.859828 0.767691 0.477876 0.059 Uiso 1 1 calc R U . . .
H28B H 0.766977 0.838325 0.485727 0.059 Uiso 1 1 calc R U . . .
H28C H 0.905071 0.854827 0.465304 0.059 Uiso 1 1 calc R U . . .
C21 C 0.4099(8) 0.8980(4) 0.5912(5) 0.0374(19) Uani 1 1 d . . . . .
H21 H 0.360266 0.889911 0.635951 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7628(7) 0.5662(6) 0.6410(4) 0.046(2) Uani 1 1 d . . . . .
H17A H 0.830229 0.532947 0.626145 0.068 Uiso 1 1 calc R U . . .
H17B H 0.739462 0.553518 0.691038 0.068 Uiso 1 1 calc R U . . .
H17C H 0.787656 0.620678 0.638451 0.068 Uiso 1 1 calc R U . . .
C29 C 0.9177(7) 0.7830(5) 0.3325(5) 0.0382(19) Uani 1 1 d . . . . .
H29A H 0.987076 0.816595 0.342671 0.057 Uiso 1 1 calc R U . . .
H29B H 0.899213 0.784681 0.280412 0.057 Uiso 1 1 calc R U . . .
H29C H 0.936817 0.729670 0.346734 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4367(10) 0.9895(7) 0.3116(5) 0.065(3) Uani 1 1 d D U . . .
H32 H 0.466490 1.040216 0.302247 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2254(7) 0.8028(5) 0.5107(4) 0.0354(18) Uani 1 1 d . . . . .
H18 H 0.209558 0.841434 0.471224 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3336(7) 0.6303(4) 0.7783(4) 0.0328(17) Uani 1 1 d . . . . .
H14A H 0.385410 0.647394 0.818453 0.049 Uiso 1 1 calc R U . . .
H14B H 0.318672 0.574429 0.782699 0.049 Uiso 1 1 calc R U . . .
H14C H 0.256667 0.658238 0.780276 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5369(7) 0.6865(5) 0.2480(5) 0.0370(19) Uani 1 1 d . . . . .
H25A H 0.463559 0.710188 0.267775 0.055 Uiso 1 1 calc R U . . .
H25B H 0.549330 0.635534 0.270421 0.055 Uiso 1 1 calc R U . . .
H25C H 0.528460 0.680321 0.195257 0.055 Uiso 1 1 calc R U . . .
C33 C 0.3452(11) 0.9630(6) 0.2758(7) 0.070(3) Uani 1 1 d D U . . .
H33 H 0.310794 0.995521 0.239690 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4564(9) 0.8687(5) 0.3794(5) 0.049(2) Uani 1 1 d D U . . .
C16 C 0.6104(9) 0.4657(4) 0.5943(5) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.552090 0.454035 0.555686 0.072 Uiso 1 1 calc R U . . .
H16B H 0.572638 0.456962 0.641761 0.072 Uiso 1 1 calc R U . . .
H16C H 0.680890 0.431807 0.589174 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3598(10) 0.9723(5) 0.5527(5) 0.052(2) Uani 1 1 d . . . . .
H23A H 0.370140 1.017219 0.584848 0.078 Uiso 1 1 calc R U . . .
H23B H 0.273856 0.965246 0.541999 0.078 Uiso 1 1 calc R U . . .
H23C H 0.404087 0.981097 0.507352 0.078 Uiso 1 1 calc R U . . .
C36 C 0.5934(9) 0.9702(7) 0.4061(6) 0.068(3) Uani 1 1 d . U . . .
H36A H 0.565349 1.008543 0.441643 0.101 Uiso 1 1 calc R U . . .
H36B H 0.651431 0.994616 0.372994 0.101 Uiso 1 1 calc R U . . .
H36C H 0.632304 0.926998 0.431480 0.101 Uiso 1 1 calc R U . . .
C22 C 0.5418(10) 0.9051(6) 0.6159(5) 0.057(3) Uani 1 1 d . . . . .
H22A H 0.594059 0.910781 0.573228 0.085 Uiso 1 1 calc R U . . .
H22B H 0.564898 0.858425 0.642894 0.085 Uiso 1 1 calc R U . . .
H22C H 0.550521 0.950675 0.647284 0.085 Uiso 1 1 calc R U . . .
C35 C 0.3439(9) 0.8428(6) 0.3350(5) 0.056(2) Uani 1 1 d D U . . .
H35 H 0.310742 0.792617 0.342619 0.068 Uiso 1 1 calc R U . . .
C31 C 0.4924(10) 0.9418(5) 0.3652(6) 0.059(2) Uani 1 1 d D U . . .
C34 C 0.2933(11) 0.8902(6) 0.2865(5) 0.067(3) Uani 1 1 d D U . . .
H34 H 0.223902 0.874785 0.259824 0.080 Uiso 1 1 calc R U . . .
C19 C 0.1370(8) 0.8225(7) 0.5756(5) 0.062(3) Uani 1 1 d . . . . .
H19A H 0.053500 0.822378 0.557897 0.094 Uiso 1 1 calc R U . . .
H19B H 0.156605 0.873899 0.595100 0.094 Uiso 1 1 calc R U . . .
H19C H 0.145985 0.783535 0.613962 0.094 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'
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 Ni1 C30 173.2(3) . . ?
N1 Ni1 P2 86.06(17) . . ?
C30 Ni1 P2 94.0(2) . . ?
N1 Ni1 P1 86.18(17) . . ?
C30 Ni1 P1 94.2(2) . . ?
P2 Ni1 P1 171.21(8) . . ?
C11 P2 C24 106.8(3) . . ?
C11 P2 C27 104.3(3) . . ?
C24 P2 C27 105.6(4) . . ?
C11 P2 Ni1 100.6(2) . . ?
C24 P2 Ni1 125.0(3) . . ?
C27 P2 Ni1 112.5(3) . . ?
C1 P1 C18 106.7(3) . . ?
C1 P1 C21 104.8(3) . . ?
C18 P1 C21 105.9(4) . . ?
C1 P1 Ni1 100.8(2) . . ?
C18 P1 Ni1 117.0(3) . . ?
C21 P1 Ni1 120.0(3) . . ?
C13 N1 C12 118.0(5) . . ?
C13 N1 Ni1 121.3(4) . . ?
C12 N1 Ni1 120.6(4) . . ?
C11 C12 N1 118.7(6) . . ?
C11 C12 C7 117.8(6) . . ?
N1 C12 C7 123.4(6) . . ?
C1 C2 C3 121.7(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C8 C7 C12 119.0(6) . . ?
C8 C7 C6 119.6(6) . . ?
C12 C7 C6 121.1(6) . . ?
C4 C5 C13 119.4(6) . . ?
C4 C5 C6 119.4(6) . . ?
C13 C5 C6 121.0(5) . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C5 C4 C3 123.4(6) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C4 C3 C2 116.7(6) . . ?
C4 C3 C14 120.9(6) . . ?
C2 C3 C14 122.4(6) . . ?
C7 C8 C9 123.6(7) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C10 C9 C8 116.8(6) . . ?
C10 C9 C15 121.9(7) . . ?
C8 C9 C15 121.2(6) . . ?
C10 C11 C12 121.5(6) . . ?
C10 C11 P2 125.5(5) . . ?
C12 C11 P2 112.9(5) . . ?
N1 C13 C1 118.6(6) . . ?
N1 C13 C5 124.2(6) . . ?
C1 C13 C5 117.2(6) . . ?
C28 C27 C29 110.5(6) . . ?
C28 C27 P2 109.6(5) . . ?
C29 C27 P2 114.5(5) . . ?
C28 C27 H27 107.3 . . ?
C29 C27 H27 107.3 . . ?
P2 C27 H27 107.3 . . ?
C2 C1 C13 121.5(6) . . ?
C2 C1 P1 125.3(5) . . ?
C13 C1 P1 113.1(5) . . ?
C5 C6 C7 111.2(5) . . ?
C5 C6 C16 110.9(6) . . ?
C7 C6 C16 109.9(6) . . ?
C5 C6 C17 108.5(6) . . ?
C7 C6 C17 107.2(6) . . ?
C16 C6 C17 108.9(7) . . ?
C25 C24 C26 112.2(7) . . ?
C25 C24 P2 110.6(5) . . ?
C26 C24 P2 112.9(5) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
P2 C24 H24 106.9 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 C23 113.9(7) . . ?
C22 C21 P1 110.0(6) . . ?
C23 C21 P1 111.9(6) . . ?
C22 C21 H21 106.9 . . ?
C23 C21 H21 106.9 . . ?
P1 C21 H21 106.9 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C32 C31 119.2(12) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C20 C18 C19 110.8(8) . . ?
C20 C18 P1 108.6(5) . . ?
C19 C18 P1 115.5(6) . . ?
C20 C18 H18 107.2 . . ?
C19 C18 H18 107.2 . . ?
P1 C18 H18 107.2 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C33 C34 124.8(12) . . ?
C32 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C31 C30 C35 113.8(9) . . ?
C31 C30 Ni1 134.0(9) . . ?
C35 C30 Ni1 112.1(6) . . ?
C6 C16 H16A 109.5 . . ?
C6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C35 C30 120.8(10) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C30 C31 C32 123.1(11) . . ?
C30 C31 C36 116.7(10) . . ?
C32 C31 C36 120.2(10) . . ?
C35 C34 C33 118.2(12) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 N1 1.934(5) . ?
Ni1 C30 1.950(9) . ?
Ni1 P2 2.184(2) . ?
Ni1 P1 2.184(2) . ?
P2 C11 1.814(7) . ?
P2 C24 1.841(7) . ?
P2 C27 1.847(7) . ?
P1 C1 1.810(6) . ?
P1 C18 1.836(8) . ?
P1 C21 1.857(8) . ?
N1 C13 1.377(8) . ?
N1 C12 1.398(8) . ?
C12 C11 1.397(9) . ?
C12 C7 1.424(9) . ?
C2 C1 1.379(10) . ?
C2 C3 1.398(10) . ?
C2 H2 0.9300 . ?
C7 C8 1.382(9) . ?
C7 C6 1.529(9) . ?
C5 C4 1.382(10) . ?
C5 C13 1.425(9) . ?
C5 C6 1.527(9) . ?
C10 C9 1.396(10) . ?
C10 C11 1.397(9) . ?
C10 H10 0.9300 . ?
C4 C3 1.398(9) . ?
C4 H4 0.9300 . ?
C3 C14 1.507(10) . ?
C8 C9 1.397(9) . ?
C8 H8 0.9300 . ?
C9 C15 1.508(9) . ?
C13 C1 1.413(9) . ?
C27 C28 1.527(11) . ?
C27 C29 1.533(10) . ?
C27 H27 0.9800 . ?
C6 C16 1.530(10) . ?
C6 C17 1.561(11) . ?
C24 C25 1.506(10) . ?
C24 C26 1.545(10) . ?
C24 H24 0.9800 . ?
C20 C18 1.548(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C21 C22 1.503(13) . ?
C21 C23 1.534(11) . ?
C21 H21 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C32 C33 1.265(13) . ?
C32 C31 1.396(12) . ?
C32 H32 0.9300 . ?
C18 C19 1.549(12) . ?
C18 H18 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C33 C34 1.366(13) . ?
C33 H33 0.9300 . ?
C30 C31 1.320(12) . ?
C30 C35 1.524(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C36 C31 1.404(14) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C35 C34 1.307(11) . ?
C35 H35 0.9300 . ?
C34 H34 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
