#------------------------------------------------------------------------------
#$Date: 2021-06-20 03:49:49 +0300 (Sun, 20 Jun 2021) $
#$Revision: 266584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563598.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_1563598
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_moiety         'C37 H60 N3 Na Ni O2 P2'
_chemical_formula_sum            'C37 H60 N3 Na Ni O2 P2'
_chemical_formula_weight         722.52
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-26 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.798(3)
_cell_angle_beta                 106.671(3)
_cell_angle_gamma                93.003(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5857(18)
_cell_length_b                   10.7679(18)
_cell_length_c                   17.167(3)
_cell_measurement_reflns_used    32915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.642
_cell_measurement_theta_min      1.239
_cell_volume                     1871.1(6)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Photon 100 CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0743
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32915
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.642
_diffrn_reflns_theta_min         1.239
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             776
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6714
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6518
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0521
_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)+(0.1225P)²+5.1395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4729
_reflns_number_total             6518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02210e2.cif
_cod_data_source_block           0395A-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1871.2(5)
_cod_database_code               1563598
_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   0.956
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2013-4
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 0.35656(5) 0.10518(4) 0.30471(3) 0.01903(17) Uani 1 1 d . . . . .
P2 P 0.51903(9) 0.18215(9) 0.26023(6) 0.0190(2) Uani 1 1 d . . . . .
P3 P 0.13993(9) 0.08918(9) 0.25240(6) 0.0186(2) Uani 1 1 d . . . . .
C9 C 0.4464(4) -0.0511(3) 0.1886(2) 0.0185(8) Uani 1 1 d . . . . .
C10 C 0.5408(4) 0.0505(3) 0.1974(2) 0.0196(8) Uani 1 1 d . . . . .
C11 C 0.6317(4) 0.0494(4) 0.1520(2) 0.0212(8) Uani 1 1 d . . . . .
H11 H 0.6984 0.1149 0.1610 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4438(4) -0.1492(3) 0.1321(2) 0.0194(8) Uani 1 1 d . . . . .
C5 C 0.1040(4) -0.2889(3) 0.1218(2) 0.0227(9) Uani 1 1 d . . . . .
H5 H 0.0974 -0.3627 0.0896 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7167(4) -0.0370(4) 0.0401(2) 0.0248(9) Uani 1 1 d . . . . .
H15A H 0.7759 0.0381 0.0539 0.037 Uiso 1 1 calc R U . . .
H15B H 0.6627 -0.0346 -0.0167 0.037 Uiso 1 1 calc R U . . .
H15C H 0.7691 -0.1106 0.0474 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7147(4) 0.0964(4) 0.3926(2) 0.0283(9) Uani 1 1 d . . . . .
H29A H 0.8048 0.1089 0.4291 0.042 Uiso 1 1 calc R U . . .
H29B H 0.7079 0.0208 0.3589 0.042 Uiso 1 1 calc R U . . .
H29C H 0.6521 0.0879 0.4249 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0010(4) -0.1425(3) 0.1853(2) 0.0223(9) Uani 1 1 d . . . . .
H3 H -0.0750 -0.1137 0.1972 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1209(4) -0.0720(3) 0.2121(2) 0.0192(8) Uani 1 1 d . . . . .
C13 C 0.5330(4) -0.1417(4) 0.0864(2) 0.0219(9) Uani 1 1 d . . . . .
H13 H 0.5293 -0.2066 0.0476 0.026 Uiso 1 1 calc R U . . .
C1 C 0.2362(4) -0.1155(3) 0.1983(2) 0.0190(8) Uani 1 1 d . . . . .
C18 C 0.0328(4) 0.0884(4) 0.3219(2) 0.0232(9) Uani 1 1 d . . . . .
H18 H -0.0606 0.0676 0.2890 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2243(4) -0.2222(3) 0.1467(2) 0.0194(8) Uani 1 1 d . . . . .
C7 C 0.3475(4) -0.2624(3) 0.1261(2) 0.0219(8) Uani 1 1 d . . . . .
C12 C 0.6281(4) -0.0432(3) 0.0948(2) 0.0207(8) Uani 1 1 d . . . . .
C21 C 0.0357(4) 0.1680(4) 0.1613(2) 0.0248(9) Uani 1 1 d . . . . .
H21 H -0.0592 0.1441 0.1555 0.030 Uiso 1 1 calc R U . . .
C20 C 0.0402(4) 0.2173(4) 0.3622(3) 0.0298(10) Uani 1 1 d . . . . .
H20A H -0.0037 0.2126 0.4053 0.045 Uiso 1 1 calc R U . . .
H20B H -0.0039 0.2758 0.3214 0.045 Uiso 1 1 calc R U . . .
H20C H 0.1329 0.2461 0.3858 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5203(4) 0.3234(4) 0.1977(2) 0.0242(9) Uani 1 1 d . . . . .
H24 H 0.4977 0.3934 0.2292 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0091(4) -0.2539(4) 0.1415(2) 0.0248(9) Uani 1 1 d . . . . .
C17 C 0.3096(4) -0.3279(4) 0.0412(2) 0.0295(10) Uani 1 1 d . . . . .
H17A H 0.2491 -0.4004 0.0403 0.044 Uiso 1 1 calc R U . . .
H17B H 0.3894 -0.3550 0.0295 0.044 Uiso 1 1 calc R U . . .
H17C H 0.2661 -0.2698 -0.0001 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0735(4) -0.0095(4) 0.3862(2) 0.0265(9) Uani 1 1 d . . . . .
H19A H 0.1664 0.0071 0.4171 0.040 Uiso 1 1 calc R U . . .
H19B H 0.0618 -0.0922 0.3596 0.040 Uiso 1 1 calc R U . . .
H19C H 0.0184 -0.0064 0.4233 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0672(4) 0.1242(4) 0.0845(2) 0.0311(10) Uani 1 1 d . . . . .
H23A H 0.0212 0.1739 0.0387 0.047 Uiso 1 1 calc R U . . .
H23B H 0.0379 0.0363 0.0728 0.047 Uiso 1 1 calc R U . . .
H23C H 0.1626 0.1344 0.0925 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6826(4) 0.2081(4) 0.3381(2) 0.0230(9) Uani 1 1 d . . . . .
H27 H 0.7519 0.2196 0.3092 0.028 Uiso 1 1 calc R U . . .
C28 C 0.6863(4) 0.3255(4) 0.3899(3) 0.0337(10) Uani 1 1 d . . . . .
H28A H 0.6154 0.3180 0.4161 0.051 Uiso 1 1 calc R U . . .
H28B H 0.6740 0.3980 0.3552 0.051 Uiso 1 1 calc R U . . .
H28C H 0.7718 0.3357 0.4316 0.051 Uiso 1 1 calc R U . . .
C26 C 0.4083(5) 0.3093(4) 0.1191(3) 0.0354(11) Uani 1 1 d . . . . .
H26A H 0.4023 0.3873 0.0899 0.053 Uiso 1 1 calc R U . . .
H26B H 0.3249 0.2895 0.1316 0.053 Uiso 1 1 calc R U . . .
H26C H 0.4254 0.2421 0.0851 0.053 Uiso 1 1 calc R U . . .
C14 C -0.1364(4) -0.3344(4) 0.1130(3) 0.0322(10) Uani 1 1 d . . . . .
H14A H -0.2070 -0.2931 0.1278 0.048 Uiso 1 1 calc R U . . .
H14B H -0.1242 -0.4151 0.1390 0.048 Uiso 1 1 calc R U . . .
H14C H -0.1605 -0.3470 0.0538 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0551(5) 0.3106(4) 0.1700(3) 0.0428(12) Uani 1 1 d . . . . .
H22A H 0.1498 0.3349 0.1876 0.064 Uiso 1 1 calc R U . . .
H22B H 0.0138 0.3405 0.2105 0.064 Uiso 1 1 calc R U . . .
H22C H 0.0142 0.3472 0.1175 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4144(4) -0.3574(4) 0.1893(3) 0.0279(9) Uani 1 1 d . . . . .
H16A H 0.4408 -0.3177 0.2437 0.042 Uiso 1 1 calc R U . . .
H16B H 0.4926 -0.3860 0.1764 0.042 Uiso 1 1 calc R U . . .
H16C H 0.3521 -0.4286 0.1878 0.042 Uiso 1 1 calc R U . . .
C25 C 0.6482(4) 0.3685(4) 0.1789(3) 0.0325(10) Uani 1 1 d . . . . .
H25A H 0.6678 0.3095 0.1405 0.049 Uiso 1 1 calc R U . . .
H25B H 0.7213 0.3740 0.2293 0.049 Uiso 1 1 calc R U . . .
H25C H 0.6372 0.4507 0.1548 0.049 Uiso 1 1 calc R U . . .
N1 N 0.3560(3) -0.0484(3) 0.23354(18) 0.0193(7) Uani 1 1 d . . . . .
N2 N 0.3998(3) 0.1138(3) 0.4112(2) 0.0226(7) Uani 1 1 d . . . . .
N3 N 0.4268(3) 0.1290(3) 0.4799(2) 0.0321(8) Uani 1 1 d . . . . .
Na1 Na 0.51764(15) 0.12648(14) 0.63135(9) 0.0254(4) Uani 1 1 d . . . . .
O1 O 0.3260(3) 0.2262(3) 0.64222(17) 0.0308(7) Uani 1 1 d . . . . .
O2 O 0.6388(3) 0.3061(3) 0.62172(18) 0.0334(7) Uani 1 1 d . . . . .
C30 C 0.2551(4) 0.2209(4) 0.7020(3) 0.0316(10) Uani 1 1 d . . . . .
H30A H 0.3164 0.2317 0.7576 0.038 Uiso 1 1 calc R U . . .
H30B H 0.2035 0.1404 0.6978 0.038 Uiso 1 1 calc R U . . .
C37 C 0.7793(4) 0.3246(4) 0.6392(3) 0.0382(11) Uani 1 1 d . . . . .
H37A H 0.8093 0.2896 0.5943 0.046 Uiso 1 1 calc R U . . .
H37B H 0.8243 0.2838 0.6902 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5785(5) 0.4202(4) 0.5966(3) 0.0395(11) Uani 1 1 d . . . . .
H34A H 0.5183 0.4403 0.6291 0.047 Uiso 1 1 calc R U . . .
H34B H 0.5271 0.4139 0.5384 0.047 Uiso 1 1 calc R U . . .
C32 C 0.1284(5) 0.3294(5) 0.5895(3) 0.0398(11) Uani 1 1 d . . . . .
H32A H 0.0388 0.2903 0.5645 0.048 Uiso 1 1 calc R U . . .
H32B H 0.1315 0.4158 0.5707 0.048 Uiso 1 1 calc R U . . .
C31 C 0.1646(5) 0.3274(4) 0.6824(3) 0.0384(11) Uani 1 1 d . . . . .
H31A H 0.2108 0.4068 0.7075 0.046 Uiso 1 1 calc R U . . .
H31B H 0.0852 0.3115 0.7011 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2314(4) 0.2556(5) 0.5682(3) 0.0428(12) Uani 1 1 d . . . . .
H33A H 0.1900 0.1783 0.5375 0.051 Uiso 1 1 calc R U . . .
H33B H 0.2750 0.3050 0.5340 0.051 Uiso 1 1 calc R U . . .
C36 C 0.8082(5) 0.4603(5) 0.6476(5) 0.083(2) Uani 1 1 d D . . . .
H36A H 0.8413 0.4860 0.7058 0.100 Uiso 1 1 calc R U . . .
H36B H 0.8767 0.4849 0.6209 0.100 Uiso 1 1 calc R U . . .
C35 C 0.6891(5) 0.5184(5) 0.6101(5) 0.079(2) Uani 1 1 d D . . . .
H35A H 0.6923 0.5534 0.5576 0.095 Uiso 1 1 calc R U . . .
H35B H 0.6763 0.5868 0.6457 0.095 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
N2 Ni1 N1 126.81(14) . . ?
N2 Ni1 P2 110.99(10) . . ?
N1 Ni1 P2 86.19(9) . . ?
N2 Ni1 P3 110.68(10) . . ?
N1 Ni1 P3 85.30(9) . . ?
P2 Ni1 P3 133.37(4) . . ?
N2 Ni1 Na1 71.40(11) . 2_656 ?
N1 Ni1 Na1 56.47(9) . 2_656 ?
P2 Ni1 Na1 96.49(4) . 2_656 ?
P3 Ni1 Na1 115.94(4) . 2_656 ?
C10 P2 C27 104.14(17) . . ?
C10 P2 C24 105.79(17) . . ?
C27 P2 C24 100.22(18) . . ?
C10 P2 Ni1 100.62(13) . . ?
C27 P2 Ni1 115.97(13) . . ?
C24 P2 Ni1 127.71(13) . . ?
C2 P3 C18 103.71(18) . . ?
C2 P3 C21 100.00(17) . . ?
C18 P3 C21 101.78(18) . . ?
C2 P3 Ni1 99.10(12) . . ?
C18 P3 Ni1 119.29(13) . . ?
C21 P3 Ni1 128.41(13) . . ?
N1 C9 C8 122.3(3) . . ?
N1 C9 C10 118.7(3) . . ?
C8 C9 C10 119.0(3) . . ?
N1 C9 Na1 51.23(17) . 2_656 ?
C8 C9 Na1 116.3(2) . 2_656 ?
C10 C9 Na1 102.6(2) . 2_656 ?
C11 C10 C9 119.2(3) . . ?
C11 C10 P2 125.3(3) . . ?
C9 C10 P2 115.1(3) . . ?
C12 C11 C10 122.6(4) . . ?
C13 C8 C9 118.8(3) . . ?
C13 C8 C7 122.1(3) . . ?
C9 C8 C7 119.1(3) . . ?
C6 C5 C4 123.7(4) . . ?
C4 C3 C2 121.2(4) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 P3 124.9(3) . . ?
C1 C2 P3 114.0(3) . . ?
C8 C13 C12 123.2(3) . . ?
N1 C1 C2 118.3(3) . . ?
N1 C1 C6 123.1(3) . . ?
C2 C1 C6 118.5(3) . . ?
C19 C18 C20 110.4(3) . . ?
C19 C18 P3 110.6(3) . . ?
C20 C18 P3 110.1(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 123.2(3) . . ?
C1 C6 C7 118.4(3) . . ?
C6 C7 C8 109.4(3) . . ?
C6 C7 C17 110.5(3) . . ?
C8 C7 C17 112.2(3) . . ?
C6 C7 C16 108.1(3) . . ?
C8 C7 C16 108.7(3) . . ?
C17 C7 C16 107.8(3) . . ?
C11 C12 C13 117.1(3) . . ?
C11 C12 C15 122.3(3) . . ?
C13 C12 C15 120.5(3) . . ?
C23 C21 C22 109.4(3) . . ?
C23 C21 P3 110.2(3) . . ?
C22 C21 P3 112.2(3) . . ?
C26 C24 C25 109.5(3) . . ?
C26 C24 P2 109.7(3) . . ?
C25 C24 P2 119.7(3) . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C14 122.8(4) . . ?
C5 C4 C14 120.1(4) . . ?
C29 C27 C28 109.9(3) . . ?
C29 C27 P2 111.2(3) . . ?
C28 C27 P2 110.8(3) . . ?
C9 N1 C1 114.8(3) . . ?
C9 N1 Ni1 119.1(2) . . ?
C1 N1 Ni1 118.5(2) . . ?
C9 N1 Na1 103.1(2) . 2_656 ?
C1 N1 Na1 113.7(2) . 2_656 ?
Ni1 N1 Na1 80.72(11) . 2_656 ?
N3 N2 Ni1 174.7(3) . . ?
N3 N2 Na1 111.1(3) . 2_656 ?
Ni1 N2 Na1 73.98(11) . 2_656 ?
N2 N3 Na1 168.0(3) . . ?
O2 Na1 O1 96.15(11) . . ?
O2 Na1 N3 86.74(12) . . ?
O1 Na1 N3 88.77(11) . . ?
O2 Na1 N1 102.31(11) . 2_656 ?
O1 Na1 N1 110.52(11) . 2_656 ?
N3 Na1 N1 157.32(13) . 2_656 ?
O2 Na1 N2 119.93(11) . 2_656 ?
O1 Na1 N2 141.30(11) . 2_656 ?
N3 Na1 N2 80.45(11) . 2_656 ?
N1 Na1 N2 77.01(10) 2_656 2_656 ?
O2 Na1 Ni1 122.30(9) . 2_656 ?
O1 Na1 Ni1 134.26(9) . 2_656 ?
N3 Na1 Ni1 114.93(10) . 2_656 ?
N1 Na1 Ni1 42.81(7) 2_656 2_656 ?
N2 Na1 Ni1 34.63(7) 2_656 2_656 ?
O2 Na1 C9 112.76(12) . 2_656 ?
O1 Na1 C9 85.72(10) . 2_656 ?
N3 Na1 C9 160.18(12) . 2_656 ?
N1 Na1 C9 25.69(10) 2_656 2_656 ?
N2 Na1 C9 92.05(10) 2_656 2_656 ?
Ni1 Na1 C9 58.46(7) 2_656 2_656 ?
C33 O1 C30 105.5(3) . . ?
C33 O1 Na1 117.1(2) . . ?
C30 O1 Na1 132.2(2) . . ?
C34 O2 C37 109.6(3) . . ?
C34 O2 Na1 122.3(3) . . ?
C37 O2 Na1 128.1(2) . . ?
O1 C30 C31 104.5(3) . . ?
O2 C37 C36 105.9(4) . . ?
O2 C34 C35 106.3(4) . . ?
C33 C32 C31 104.3(4) . . ?
C30 C31 C32 102.6(4) . . ?
O1 C33 C32 107.9(4) . . ?
C35 C36 C37 107.9(5) . . ?
C36 C35 C34 107.0(4) . . ?
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 N2 1.752(3) . ?
Ni1 N1 2.041(3) . ?
Ni1 P2 2.2022(11) . ?
Ni1 P3 2.2063(11) . ?
Ni1 Na1 2.9642(16) 2_656 ?
P2 C10 1.833(4) . ?
P2 C27 1.864(4) . ?
P2 C24 1.876(4) . ?
P3 C2 1.839(4) . ?
P3 C18 1.867(4) . ?
P3 C21 1.878(4) . ?
C9 N1 1.392(5) . ?
C9 C8 1.419(5) . ?
C9 C10 1.419(5) . ?
C9 Na1 3.128(4) 2_656 ?
C10 C11 1.401(5) . ?
C11 C12 1.381(5) . ?
C8 C13 1.390(5) . ?
C8 C7 1.530(5) . ?
C5 C6 1.380(5) . ?
C5 C4 1.402(5) . ?
C15 C12 1.506(5) . ?
C29 C27 1.527(5) . ?
C3 C4 1.390(5) . ?
C3 C2 1.398(5) . ?
C2 C1 1.409(5) . ?
C13 C12 1.400(5) . ?
C1 N1 1.395(5) . ?
C1 C6 1.419(5) . ?
C18 C19 1.524(5) . ?
C18 C20 1.530(5) . ?
C6 C7 1.528(5) . ?
C7 C17 1.546(5) . ?
C7 C16 1.546(5) . ?
C21 C23 1.525(6) . ?
C21 C22 1.538(6) . ?
C24 C26 1.519(6) . ?
C24 C25 1.537(6) . ?
C4 C14 1.515(5) . ?
C27 C28 1.528(6) . ?
N1 Na1 2.504(3) 2_656 ?
N2 N3 1.138(4) . ?
N2 Na1 2.923(4) 2_656 ?
N3 Na1 2.501(4) . ?
Na1 O2 2.298(3) . ?
Na1 O1 2.397(3) . ?
Na1 N1 2.504(3) 2_656 ?
Na1 N2 2.923(4) 2_656 ?
Na1 Ni1 2.9643(16) 2_656 ?
Na1 C9 3.128(4) 2_656 ?
O1 C33 1.425(5) . ?
O1 C30 1.435(5) . ?
O2 C34 1.429(5) . ?
O2 C37 1.433(5) . ?
C30 C31 1.512(6) . ?
C37 C36 1.474(7) . ?
C34 C35 1.501(7) . ?
C32 C33 1.505(6) . ?
C32 C31 1.531(6) . ?
C36 C35 1.422(7) . ?
