#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:14:46 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573700.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_1573700
loop_
_publ_author_name
'Zhang, Rongping'
'Cai, Yanping'
'Xu, Xin'
_publ_section_title
;
 Synthesis and characterization of heterotrimetallic Mg-Ni-Mg complexes
 with amidinato ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3437
_journal_page_last               3443
_journal_paper_doi               10.1039/d4dt03495c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C50 H88 Mg2 N4 Ni P2'
_chemical_formula_sum            'C50 H88 Mg2 N4 Ni P2'
_chemical_formula_weight         914.51
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.9280(10)
_cell_angle_beta                 93.3990(10)
_cell_angle_gamma                105.3290(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0128(4)
_cell_length_b                   10.6971(4)
_cell_length_c                   15.9172(6)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.37
_cell_volume                     1391.49(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0720
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30580
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.826
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.7119.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0433
_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)+(0.0440P)²+0.4568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4899
_reflns_number_total             6378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03495c2.cif
_cod_data_source_block           mo_20200605c_0ma
_cod_depositor_comments
'Adding full bibliography for 1573698--1573702.cif.'
_cod_database_code               1573700
_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_max   0.913
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C21(H21), C17(H17), C8(H8), C24(H24)
1.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C13(H13)
1.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C22(H22A,H22B,H22C),
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_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 0.500000 0.500000 1.000000 0.03707(12) Uani 1 2 d S . P . .
P1 P 0.35902(7) 0.71936(5) 0.74612(4) 0.04143(15) Uani 1 1 d . . . . .
Mg1 Mg 0.39394(8) 0.48885(6) 0.85740(4) 0.03462(16) Uani 1 1 d . . . . .
N1 N 0.24183(18) 0.34527(15) 0.74934(10) 0.0310(3) Uani 1 1 d . . . . .
N2 N 0.31945(19) 0.56709(16) 0.76654(10) 0.0351(4) Uani 1 1 d . . . . .
C16 C 0.1794(2) 0.19978(18) 0.71552(12) 0.0324(4) Uani 1 1 d . . . . .
C15 C 0.0728(2) 0.1343(2) 0.76038(14) 0.0390(4) Uani 1 1 d . . . . .
C3 C 0.2205(2) 0.44196(19) 0.71803(12) 0.0311(4) Uani 1 1 d . . . . .
C11 C 0.2394(2) 0.1225(2) 0.64468(13) 0.0397(5) Uani 1 1 d . . . . .
C5 C -0.0067(3) 0.5170(2) 0.67952(16) 0.0501(6) Uani 1 1 d . . . . .
H5A H -0.046764 0.499293 0.731985 0.075 Uiso 1 1 calc R U . . .
H5B H -0.094111 0.500527 0.633805 0.075 Uiso 1 1 calc R U . . .
H5C H 0.058463 0.612836 0.696799 0.075 Uiso 1 1 calc R U . . .
C1 C 0.6609(3) 0.4103(3) 0.99459(14) 0.0462(5) Uani 1 1 d . . . . .
C21 C 0.3585(3) 0.8384(2) 0.85858(15) 0.0475(5) Uani 1 1 d . . . . .
H21 H 0.428337 0.823014 0.903155 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1953(3) 0.8114(2) 0.88322(16) 0.0549(6) Uani 1 1 d . . . . .
H20A H 0.126138 0.828304 0.840880 0.082 Uiso 1 1 calc R U . . .
H20B H 0.198204 0.872917 0.943781 0.082 Uiso 1 1 calc R U . . .
H20C H 0.156378 0.715527 0.880877 0.082 Uiso 1 1 calc R U . . .
C17 C 0.0154(3) 0.2151(2) 0.84085(16) 0.0479(5) Uani 1 1 d . . . . .
H17 H 0.043052 0.312752 0.842432 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0219(3) -0.0093(2) 0.73066(17) 0.0512(6) Uani 1 1 d . . . . .
H14 H -0.052879 -0.055092 0.759366 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0912(2) 0.4200(2) 0.64171(13) 0.0413(5) Uani 1 1 d . . . . .
C8 C 0.3615(3) 0.1918(3) 0.59875(15) 0.0511(6) Uani 1 1 d . . . . .
H8 H 0.354317 0.286987 0.609190 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1854(3) -0.0211(2) 0.61888(15) 0.0515(6) Uani 1 1 d . . . . .
H12 H 0.224308 -0.074963 0.571084 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5999(3) 0.4094(3) 0.90591(15) 0.0482(5) Uani 1 1 d . . . . .
C24 C 0.5724(3) 0.7530(3) 0.7431(2) 0.0627(7) Uani 1 1 d . . . . .
H24 H 0.610680 0.845479 0.736313 0.075 Uiso 1 1 calc R U . . .
C7 C -0.0219(3) 0.2743(2) 0.60559(16) 0.0569(6) Uani 1 1 d . . . . .
H7A H 0.033380 0.209783 0.575524 0.085 Uiso 1 1 calc R U . . .
H7B H -0.106863 0.271266 0.562928 0.085 Uiso 1 1 calc R U . . .
H7C H -0.064568 0.248604 0.655163 0.085 Uiso 1 1 calc R U . . .
C13 C 0.0778(3) -0.0857(2) 0.66087(18) 0.0583(7) Uani 1 1 d . . . . .
H13 H 0.041832 -0.183388 0.641692 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4208(3) 0.9884(2) 0.8616(2) 0.0653(7) Uani 1 1 d . . . . .
H22A H 0.529202 1.007183 0.851013 0.098 Uiso 1 1 calc R U . . .
H22B H 0.415263 1.050465 0.920440 0.098 Uiso 1 1 calc R U . . .
H22C H 0.357577 1.003035 0.815342 0.098 Uiso 1 1 calc R U . . .
C6 C 0.1647(3) 0.4540(3) 0.56355(15) 0.0618(7) Uani 1 1 d . . . . .
H6A H 0.220907 0.552393 0.582588 0.093 Uiso 1 1 calc R U . . .
H6B H 0.082745 0.430629 0.513182 0.093 Uiso 1 1 calc R U . . .
H6C H 0.237439 0.400464 0.545109 0.093 Uiso 1 1 calc R U . . .
C19 C 0.0976(4) 0.2140(3) 0.92686(17) 0.0714(8) Uani 1 1 d . . . . .
H19A H 0.067851 0.120115 0.928917 0.107 Uiso 1 1 calc R U . . .
H19B H 0.067353 0.274861 0.978274 0.107 Uiso 1 1 calc R U . . .
H19C H 0.210545 0.246313 0.928748 0.107 Uiso 1 1 calc R U . . .
C9 C 0.5243(3) 0.2050(4) 0.64127(19) 0.0781(9) Uani 1 1 d . . . . .
H9A H 0.540826 0.258748 0.705033 0.117 Uiso 1 1 calc R U . . .
H9B H 0.602628 0.251569 0.611965 0.117 Uiso 1 1 calc R U . . .
H9C H 0.533549 0.113161 0.634005 0.117 Uiso 1 1 calc R U . . .
C18 C -0.1613(3) 0.1641(3) 0.8361(2) 0.0814(9) Uani 1 1 d . . . . .
H18A H -0.212380 0.162026 0.779352 0.122 Uiso 1 1 calc R U . . .
H18B H -0.193497 0.226308 0.885838 0.122 Uiso 1 1 calc R U . . .
H18C H -0.191074 0.071242 0.839886 0.122 Uiso 1 1 calc R U . . .
C10 C 0.3378(4) 0.1194(3) 0.49825(17) 0.0764(9) Uani 1 1 d . . . . .
H10A H 0.346831 0.026388 0.485883 0.115 Uiso 1 1 calc R U . . .
H10B H 0.417119 0.171395 0.472138 0.115 Uiso 1 1 calc R U . . .
H10C H 0.234111 0.113902 0.471985 0.115 Uiso 1 1 calc R U . . .
C23 C 0.6740(3) 0.7581(4) 0.8252(3) 0.0894(11) Uani 1 1 d . . . . .
H23A H 0.665019 0.831744 0.877602 0.134 Uiso 1 1 calc R U . . .
H23B H 0.782805 0.776110 0.815265 0.134 Uiso 1 1 calc R U . . .
H23C H 0.639441 0.669758 0.835322 0.134 Uiso 1 1 calc R U . . .
C25 C 0.5961(4) 0.6493(3) 0.6587(3) 0.0960(12) Uani 1 1 d . . . . .
H25A H 0.567902 0.557527 0.664263 0.144 Uiso 1 1 calc R U . . .
H25B H 0.705586 0.675769 0.650480 0.144 Uiso 1 1 calc R U . . .
H25C H 0.530201 0.647880 0.606962 0.144 Uiso 1 1 calc R U . . .
H1A H 0.641(3) 0.319(2) 1.0009(15) 0.047(6) Uiso 1 1 d . . . . .
H2A H 0.543(3) 0.320(3) 0.8627(17) 0.060(7) Uiso 1 1 d . . . . .
H2B H 0.673(3) 0.464(3) 0.8806(17) 0.063(8) Uiso 1 1 d . . . . .
H1B H 0.769(3) 0.463(3) 1.0165(17) 0.059(7) Uiso 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'
Mg Mg 0.0486 0.0363 '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
Mg1 Ni1 Mg1 180.00(3) . 2_667 ?
C1 Ni1 Mg1 67.39(7) 2_667 . ?
C1 Ni1 Mg1 112.61(7) 2_667 2_667 ?
C1 Ni1 Mg1 67.39(7) . 2_667 ?
C1 Ni1 Mg1 112.61(7) . . ?
C1 Ni1 C1 180.0 2_667 . ?
C2 Ni1 Mg1 112.45(7) 2_667 . ?
C2 Ni1 Mg1 112.45(7) . 2_667 ?
C2 Ni1 Mg1 67.55(7) . . ?
C2 Ni1 Mg1 67.55(7) 2_667 2_667 ?
C2 Ni1 C1 45.10(9) . . ?
C2 Ni1 C1 45.10(9) 2_667 2_667 ?
C2 Ni1 C1 134.90(9) 2_667 . ?
C2 Ni1 C1 134.90(9) . 2_667 ?
C2 Ni1 C2 180.00(16) . 2_667 ?
N2 P1 C21 100.27(9) . . ?
N2 P1 C24 99.44(9) . . ?
C21 P1 C24 101.14(12) . . ?
Ni1 Mg1 C3 164.98(5) . . ?
Ni1 Mg1 C1 47.68(5) . 2_667 ?
Ni1 Mg1 C2 47.58(6) . . ?
N1 Mg1 Ni1 137.21(5) . . ?
N1 Mg1 C3 32.52(6) . . ?
N1 Mg1 C1 127.73(8) . 2_667 ?
N1 Mg1 C2 113.34(8) . . ?
N2 Mg1 Ni1 154.90(5) . . ?
N2 Mg1 N1 65.56(6) . . ?
N2 Mg1 C3 33.23(6) . . ?
N2 Mg1 C1 113.30(8) . 2_667 ?
N2 Mg1 C2 144.66(8) . . ?
C1 Mg1 C3 124.35(7) 2_667 . ?
C1 Mg1 C2 95.24(8) 2_667 . ?
C2 Mg1 C3 138.06(7) . . ?
C16 N1 Mg1 136.82(12) . . ?
C3 N1 Mg1 91.70(11) . . ?
C3 N1 C16 131.47(15) . . ?
P1 N2 Mg1 138.94(9) . . ?
C3 N2 P1 129.93(13) . . ?
C3 N2 Mg1 91.05(11) . . ?
C15 C16 N1 119.11(17) . . ?
C15 C16 C11 120.65(18) . . ?
C11 C16 N1 119.76(17) . . ?
C16 C15 C17 121.67(17) . . ?
C14 C15 C16 118.5(2) . . ?
C14 C15 C17 119.8(2) . . ?
N1 C3 Mg1 55.78(9) . . ?
N1 C3 N2 111.09(15) . . ?
N1 C3 C4 125.49(17) . . ?
N2 C3 Mg1 55.73(9) . . ?
N2 C3 C4 123.22(16) . . ?
C4 C3 Mg1 169.86(13) . . ?
C16 C11 C8 121.34(18) . . ?
C12 C11 C16 118.0(2) . . ?
C12 C11 C8 120.6(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
Ni1 C1 Mg1 64.92(7) . 2_667 ?
Ni1 C1 H1A 121.8(13) . . ?
Ni1 C1 H1B 121.3(15) . . ?
Mg1 C1 H1A 92.6(13) 2_667 . ?
Mg1 C1 H1B 87.7(15) 2_667 . ?
C2 C1 Ni1 67.37(13) . . ?
C2 C1 Mg1 132.21(16) . 2_667 ?
C2 C1 H1A 115.0(13) . . ?
C2 C1 H1B 115.3(15) . . ?
H1A C1 H1B 110(2) . . ?
P1 C21 H21 108.6 . . ?
C20 C21 P1 110.76(16) . . ?
C20 C21 H21 108.6 . . ?
C20 C21 C22 110.0(2) . . ?
C22 C21 P1 110.07(17) . . ?
C22 C21 H21 108.6 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C17 H17 107.5 . . ?
C15 C17 C19 110.75(19) . . ?
C15 C17 C18 112.8(2) . . ?
C19 C17 H17 107.5 . . ?
C19 C17 C18 110.5(2) . . ?
C18 C17 H17 107.5 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 C15 121.3(2) . . ?
C13 C14 H14 119.3 . . ?
C5 C4 C3 107.74(16) . . ?
C7 C4 C3 114.21(16) . . ?
C7 C4 C5 106.47(19) . . ?
C7 C4 C6 108.3(2) . . ?
C6 C4 C3 109.96(18) . . ?
C6 C4 C5 110.02(18) . . ?
C11 C8 H8 107.6 . . ?
C11 C8 C9 110.0(2) . . ?
C11 C8 C10 113.4(2) . . ?
C9 C8 H8 107.6 . . ?
C10 C8 H8 107.6 . . ?
C10 C8 C9 110.6(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.2 . . ?
Ni1 C2 Mg1 64.87(7) . . ?
Ni1 C2 H2A 120.0(15) . . ?
Ni1 C2 H2B 118.9(16) . . ?
Mg1 C2 H2A 86.0(15) . . ?
Mg1 C2 H2B 91.2(16) . . ?
C1 C2 Ni1 67.53(13) . . ?
C1 C2 Mg1 132.32(16) . . ?
C1 C2 H2A 116.1(15) . . ?
C1 C2 H2B 114.3(16) . . ?
H2A C2 H2B 113(2) . . ?
P1 C24 H24 106.4 . . ?
C23 C24 P1 117.4(2) . . ?
C23 C24 H24 106.4 . . ?
C25 C24 P1 108.6(2) . . ?
C25 C24 H24 106.4 . . ?
C25 C24 C23 110.9(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
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 Mg1 2.3655(6) 2_667 ?
Ni1 Mg1 2.3655(6) . ?
Ni1 C1 1.931(2) . ?
Ni1 C1 1.931(2) 2_667 ?
Ni1 C2 1.929(2) . ?
Ni1 C2 1.929(2) 2_667 ?
P1 N2 1.7083(16) . ?
P1 C21 1.851(2) . ?
P1 C24 1.867(3) . ?
Mg1 N1 2.0440(16) . ?
Mg1 N2 2.0421(16) . ?
Mg1 C3 2.4708(18) . ?
Mg1 C1 2.411(2) 2_667 ?
Mg1 C2 2.415(2) . ?
N1 C16 1.419(2) . ?
N1 C3 1.329(2) . ?
N2 C3 1.354(2) . ?
C16 C15 1.400(3) . ?
C16 C11 1.408(3) . ?
C15 C17 1.513(3) . ?
C15 C14 1.396(3) . ?
C3 C4 1.550(3) . ?
C11 C8 1.514(3) . ?
C11 C12 1.399(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.543(3) . ?
C1 C2 1.480(3) . ?
C1 H1A 0.99(2) . ?
C1 H1B 0.97(3) . ?
C21 H21 1.0000 . ?
C21 C20 1.521(3) . ?
C21 C22 1.538(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C19 1.522(4) . ?
C17 C18 1.529(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.371(3) . ?
C4 C7 1.528(3) . ?
C4 C6 1.539(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.531(4) . ?
C8 C10 1.521(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.368(4) . ?
C2 H2A 0.98(3) . ?
C2 H2B 0.96(3) . ?
C24 H24 1.0000 . ?
C24 C23 1.528(4) . ?
C24 C25 1.525(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 H13 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 C1 C2 Mg1 -3.5(2) . . . . ?
P1 N2 C3 Mg1 177.14(19) . . . . ?
P1 N2 C3 N1 169.95(14) . . . . ?
P1 N2 C3 C4 -15.0(3) . . . . ?
Mg1 N1 C16 C15 70.7(2) . . . . ?
Mg1 N1 C16 C11 -101.4(2) . . . . ?
Mg1 N1 C3 N2 7.18(16) . . . . ?
Mg1 N1 C3 C4 -167.74(17) . . . . ?
Mg1 N2 C3 N1 -7.19(16) . . . . ?
Mg1 N2 C3 C4 167.87(16) . . . . ?
Mg1 C3 C4 C5 27.5(8) . . . . ?
Mg1 C3 C4 C7 -90.6(8) . . . . ?
Mg1 C3 C4 C6 147.4(7) . . . . ?
Mg1 C1 C2 Ni1 -3.5(2) 2_667 . . . ?
Mg1 C1 C2 Mg1 -7.0(4) 2_667 . . . ?
N1 C16 C15 C17 3.5(3) . . . . ?
N1 C16 C15 C14 -174.90(18) . . . . ?
N1 C16 C11 C8 -4.6(3) . . . . ?
N1 C16 C11 C12 174.02(18) . . . . ?
N1 C3 C4 C5 121.1(2) . . . . ?
N1 C3 C4 C7 3.1(3) . . . . ?
N1 C3 C4 C6 -119.0(2) . . . . ?
N2 P1 C21 C20 -68.20(17) . . . . ?
N2 P1 C21 C22 169.89(17) . . . . ?
N2 P1 C24 C23 -56.4(2) . . . . ?
N2 P1 C24 C25 70.3(2) . . . . ?
N2 C3 C4 C5 -53.2(3) . . . . ?
N2 C3 C4 C7 -171.25(19) . . . . ?
N2 C3 C4 C6 66.7(2) . . . . ?
C16 N1 C3 Mg1 -179.3(2) . . . . ?
C16 N1 C3 N2 -172.08(18) . . . . ?
C16 N1 C3 C4 13.0(3) . . . . ?
C16 C15 C17 C19 -102.1(2) . . . . ?
C16 C15 C17 C18 133.5(2) . . . . ?
C16 C15 C14 C13 1.9(3) . . . . ?
C16 C11 C8 C9 94.3(2) . . . . ?
C16 C11 C8 C10 -141.4(2) . . . . ?
C16 C11 C12 C13 -0.2(3) . . . . ?
C15 C16 C11 C8 -176.63(19) . . . . ?
C15 C16 C11 C12 2.0(3) . . . . ?
C15 C14 C13 C12 -0.1(4) . . . . ?
C3 N1 C16 C15 -110.4(2) . . . . ?
C3 N1 C16 C11 77.5(3) . . . . ?
C11 C16 C15 C17 175.55(18) . . . . ?
C11 C16 C15 C14 -2.9(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C21 P1 N2 Mg1 -48.30(17) . . . . ?
C21 P1 N2 C3 136.06(18) . . . . ?
C21 P1 C24 C23 46.1(2) . . . . ?
C21 P1 C24 C25 172.82(18) . . . . ?
C17 C15 C14 C13 -176.6(2) . . . . ?
C14 C15 C17 C19 76.3(3) . . . . ?
C14 C15 C17 C18 -48.1(3) . . . . ?
C8 C11 C12 C13 178.5(2) . . . . ?
C12 C11 C8 C9 -84.4(3) . . . . ?
C12 C11 C8 C10 40.0(3) . . . . ?
C24 P1 N2 Mg1 54.95(18) . . . . ?
C24 P1 N2 C3 -120.69(19) . . . . ?
C24 P1 C21 C20 -170.06(16) . . . . ?
C24 P1 C21 C22 68.03(19) . . . . ?
