#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:14:46 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573702.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_1573702
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         'C96 H112 Mg2 N4 Ni O2 P2'
_chemical_formula_sum            'C96 H113 Mg2 N4 Ni O2 P2'
_chemical_formula_weight         1524.17
_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             2024-11-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                110.227(3)
_cell_angle_beta                 101.922(4)
_cell_angle_gamma                108.780(4)
_cell_formula_units_Z            2
_cell_length_a                   15.0759(14)
_cell_length_b                   18.5965(17)
_cell_length_c                   20.2198(16)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      56.87
_cell_measurement_theta_min      2.44
_cell_volume                     4702.6(8)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            108633
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.312
_diffrn_reflns_theta_min         2.884
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1526 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.8252.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         19250
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0573
_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)+(0.0884P)²+1.3832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13971
_reflns_number_total             19250
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03495c2.cif
_cod_data_source_block           ga220920b_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573698--1573702.cif.'
_cod_original_cell_volume        4702.6(7)
_cod_database_code               1573702
_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.
;
_olex2_refinement_description
;
1. Restrained distances
 C2-H2A
 1 with sigma of 0.02
 Mg1-H2A
 2.53 with sigma of 0.04
2.a Ternary CH refined with riding coordinates:
 C71(H71), C25(H25), C38(H38), C68(H68), C84(H84), C59(H59), C10(H10),
 C22(H22), C56(H56), C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C64(H64), C20(H20), C66(H66), C83(H83), C18(H18), C77(H77), C46(H46),
 C90(H90), C73(H73), C31(H31), C82(H82), C81(H81), C96(H96), C79(H79), C40(H40),
  C47(H47), C80(H80), C76(H76), C92(H92), C41(H41), C75(H75), C86(H86),
 C27(H27), C30(H30), C94(H94), C44(H44), C50(H50), C33(H33), C48(H48), C74(H74),
  C37(H37), C29(H29), C89(H89), C95(H95), C93(H93), C49(H49), C88(H88),
 C42(H42), C28(H28), C87(H87), C36(H36), C35(H35), C43(H43), C34(H34)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C70(H70A,H70B,H70C), C60(H60A,H60B,
 H60C), C24(H24A,H24B,H24C), C7(H7A,H7B,H7C), C69(H69A,H69B,H69C), C57(H57A,
 H57B,H57C), C11(H11A,H11B,H11C), C61(H61A,H61B,H61C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
Ni01 Ni 0.56860(3) 0.44736(2) 0.72932(2) 0.02817(11) Uani 1 1 d . . . . .
P1 P 0.64850(5) 0.76458(4) 0.92747(4) 0.03035(16) Uani 1 1 d . . . . .
P2 P 0.17620(6) 0.37003(4) 0.57797(4) 0.03630(17) Uani 1 1 d . . . . .
Mg1 Mg 0.68977(6) 0.58181(5) 0.84250(5) 0.0298(2) Uani 1 1 d D . . . .
Mg2 Mg 0.40637(6) 0.35123(5) 0.62381(5) 0.0301(2) Uani 1 1 d . . . . .
N1 N 0.83871(14) 0.66736(12) 0.89658(11) 0.0225(4) Uani 1 1 d . . . . .
O1 O 0.45044(15) 0.41707(13) 0.82166(11) 0.0442(5) Uani 1 1 d . . . . .
O2 O 0.68060(16) 0.34498(13) 0.69969(13) 0.0492(5) Uani 1 1 d . . . . .
N4 N 0.31323(15) 0.22384(12) 0.57346(11) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.71540(15) 0.70500(12) 0.90912(11) 0.0255(4) Uani 1 1 d . . . . .
N3 N 0.25520(16) 0.32119(13) 0.58377(12) 0.0307(5) Uani 1 1 d . . . . .
C62 C 0.93334(17) 0.66494(14) 0.90955(13) 0.0228(5) Uani 1 1 d . . . . .
C63 C 0.97871(18) 0.65813(14) 0.97447(13) 0.0240(5) Uani 1 1 d . . . . .
C72 C 0.98167(18) 0.65850(16) 1.10123(13) 0.0259(5) Uani 1 1 d . . . . .
C5 C 0.23104(18) 0.23707(15) 0.55791(13) 0.0246(5) Uani 1 1 d . . . . .
C71 C 0.91929(18) 0.64678(15) 1.02551(13) 0.0242(5) Uani 1 1 d . . . . .
H71 H 0.895016 0.692212 1.036695 0.029 Uiso 1 1 calc R U . . .
C51 C 0.81610(18) 0.73178(14) 0.92828(13) 0.0231(5) Uani 1 1 d . . . . .
C78 C 0.82595(18) 0.56207(15) 0.98352(14) 0.0261(5) Uani 1 1 d . . . . .
C64 C 1.07337(18) 0.65862(15) 0.98743(14) 0.0258(5) Uani 1 1 d . . . . .
H64 H 1.105156 0.656431 1.031988 0.031 Uiso 1 1 calc R U . . .
C21 C 0.34389(19) 0.11675(15) 0.60636(14) 0.0275(5) Uani 1 1 d . . . . .
C25 C 0.31502(19) 0.14350(15) 0.42543(14) 0.0279(5) Uani 1 1 d . . . . .
H25 H 0.257505 0.159078 0.426116 0.033 Uiso 1 1 calc R U . . .
C65 C 1.12272(18) 0.66226(15) 0.93639(14) 0.0273(5) Uani 1 1 d . . . . .
C67 C 0.97719(18) 0.65948(14) 0.85476(13) 0.0253(5) Uani 1 1 d . . . . .
C26 C 0.2894(2) 0.08160(16) 0.34369(14) 0.0310(6) Uani 1 1 d . . . . .
C17 C 0.32345(18) 0.10441(15) 0.48010(14) 0.0270(5) Uani 1 1 d . . . . .
C20 C 0.3498(2) 0.03919(15) 0.58308(14) 0.0315(6) Uani 1 1 d . . . . .
H20 H 0.361282 0.017955 0.618957 0.038 Uiso 1 1 calc R U . . .
C38 C 0.3613(2) 0.16977(15) 0.68886(13) 0.0290(6) Uani 1 1 d . . . . .
H38 H 0.388895 0.230168 0.697395 0.035 Uiso 1 1 calc R U . . .
C16 C 0.32307(18) 0.14646(14) 0.55245(14) 0.0259(5) Uani 1 1 d . . . . .
C66 C 1.07117(19) 0.65868(16) 0.86935(14) 0.0285(5) Uani 1 1 d . . . . .
H66 H 1.100943 0.655569 0.831976 0.034 Uiso 1 1 calc R U . . .
C68 C 1.22940(19) 0.67061(17) 0.95391(15) 0.0324(6) Uani 1 1 d . . . . .
H68 H 1.253092 0.673886 1.005309 0.039 Uiso 1 1 calc R U . . .
C83 C 0.7383(2) 0.55436(17) 0.99748(16) 0.0343(6) Uani 1 1 d . . . . .
H83 H 0.735472 0.602796 1.031995 0.041 Uiso 1 1 calc R U . . .
C39 C 0.4433(2) 0.16309(16) 0.74246(14) 0.0328(6) Uani 1 1 d . . . . .
C84 C 0.92226(19) 0.65451(16) 0.77954(14) 0.0281(5) Uani 1 1 d . . . . .
H84 H 0.849255 0.630123 0.771819 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2657(2) 0.15362(16) 0.70690(14) 0.0319(6) Uani 1 1 d . . . . .
C52 C 0.89223(19) 0.82663(15) 0.97881(14) 0.0285(6) Uani 1 1 d . . . . .
C85 C 0.9348(2) 0.59092(17) 0.71479(14) 0.0317(6) Uani 1 1 d . . . . .
C91 C 0.9470(2) 0.74022(16) 0.77915(14) 0.0309(6) Uani 1 1 d . . . . .
C8 C 0.0710(2) 0.17452(17) 0.44656(15) 0.0372(6) Uani 1 1 d . . . . .
H8A H 0.109083 0.167613 0.412851 0.056 Uiso 1 1 calc R U . . .
H8B H 0.069956 0.230232 0.461484 0.056 Uiso 1 1 calc R U . . .
H8C H 0.002067 0.130010 0.420288 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3306(2) 0.02723(16) 0.45960(14) 0.0306(6) Uani 1 1 d . . . . .
H18 H 0.329350 -0.001865 0.410202 0.037 Uiso 1 1 calc R U . . .
C77 C 0.9855(2) 0.59145(17) 1.11568(15) 0.0345(6) Uani 1 1 d . . . . .
H77 H 0.947253 0.534913 1.077161 0.041 Uiso 1 1 calc R U . . .
C32 C 0.4077(2) 0.22607(16) 0.45060(15) 0.0344(6) Uani 1 1 d . . . . .
C46 C 0.2523(2) 0.22153(17) 0.75318(15) 0.0357(6) Uani 1 1 d . . . . .
H46 H 0.302748 0.277500 0.772110 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3395(2) -0.00814(15) 0.50962(14) 0.0322(6) Uani 1 1 d . . . . .
C3 C 0.4979(2) 0.43302(16) 0.78588(16) 0.0350(6) Uani 1 1 d . . . . .
C9 C 0.1088(2) 0.07617(15) 0.49141(15) 0.0337(6) Uani 1 1 d . . . . .
H9A H 0.037384 0.037094 0.467024 0.050 Uiso 1 1 calc R U . . .
H9B H 0.138496 0.068852 0.535175 0.050 Uiso 1 1 calc R U . . .
H9C H 0.142958 0.064037 0.455434 0.050 Uiso 1 1 calc R U . . .
C90 C 1.0020(2) 0.6146(2) 0.68027(16) 0.0392(7) Uani 1 1 d . . . . .
H90 H 1.039044 0.672955 0.694225 0.047 Uiso 1 1 calc R U . . .
C6 C 0.12087(19) 0.16777(16) 0.51739(15) 0.0310(6) Uani 1 1 d . . . . .
C53 C 1.00364(19) 0.84376(16) 0.99857(15) 0.0329(6) Uani 1 1 d . . . . .
H53A H 1.045670 0.904860 1.028206 0.049 Uiso 1 1 calc R U . . .
H53B H 1.017414 0.823065 0.951982 0.049 Uiso 1 1 calc R U . . .
H53C H 1.018709 0.814250 1.028114 0.049 Uiso 1 1 calc R U . . .
C73 C 1.0402(2) 0.74015(17) 1.15859(15) 0.0371(6) Uani 1 1 d . . . . .
H73 H 1.039076 0.786953 1.149903 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1898(2) 0.02761(16) 0.29897(15) 0.0364(6) Uani 1 1 d . . . . .
H31 H 0.139023 0.028287 0.319889 0.044 Uiso 1 1 calc R U . . .
C82 C 0.6530(2) 0.47586(19) 0.96141(17) 0.0413(7) Uani 1 1 d . . . . .
H82 H 0.592970 0.471457 0.971224 0.050 Uiso 1 1 calc R U . . .
C81 C 0.6574(2) 0.40531(18) 0.91160(17) 0.0428(7) Uani 1 1 d . . . . .
H81 H 0.600402 0.352026 0.887486 0.051 Uiso 1 1 calc R U . . .
C96 C 0.8707(2) 0.75415(18) 0.74139(15) 0.0365(6) Uani 1 1 d . . . . .
H96 H 0.804647 0.709812 0.715926 0.044 Uiso 1 1 calc R U . . .
C59 C 0.5598(2) 0.72330(17) 0.83037(15) 0.0350(6) Uani 1 1 d . . . . .
H59 H 0.534396 0.660222 0.804578 0.042 Uiso 1 1 calc R U . . .
C79 C 0.8275(2) 0.48994(16) 0.93239(15) 0.0328(6) Uani 1 1 d . . . . .
H79 H 0.886754 0.494000 0.921523 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5378(2) 0.18520(17) 0.73694(16) 0.0387(7) Uani 1 1 d . . . . .
H40 H 0.549572 0.203495 0.699838 0.046 Uiso 1 1 calc R U . . .
C54 C 0.8760(2) 0.86030(17) 1.05434(15) 0.0361(6) Uani 1 1 d . . . . .
H54A H 0.880909 0.823986 1.079022 0.054 Uiso 1 1 calc R U . . .
H54B H 0.809386 0.859925 1.044892 0.054 Uiso 1 1 calc R U . . .
H54C H 0.927387 0.918388 1.087139 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6362(2) 0.38534(17) 0.71047(16) 0.0369(6) Uani 1 1 d . . . . .
C47 C 0.1676(2) 0.2098(2) 0.77238(17) 0.0441(7) Uani 1 1 d . . . . .
H47 H 0.160222 0.257237 0.803926 0.053 Uiso 1 1 calc R U . . .
C55 C 0.8755(2) 0.87820(16) 0.93589(16) 0.0366(6) Uani 1 1 d . . . . .
H55A H 0.923501 0.937861 0.966371 0.055 Uiso 1 1 calc R U . . .
H55B H 0.806985 0.873600 0.926236 0.055 Uiso 1 1 calc R U . . .
H55C H 0.885357 0.855925 0.887793 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5151(2) 0.6133(2) 0.92649(17) 0.0431(7) Uani 1 1 d . . . . .
H58A H 0.565360 0.590584 0.926761 0.065 Uiso 1 1 calc R U . . .
H58B H 0.475146 0.596265 0.874271 0.065 Uiso 1 1 calc R U . . .
H58C H 0.470920 0.591072 0.951004 0.065 Uiso 1 1 calc R U . . .
C80 C 0.7437(2) 0.41196(17) 0.89687(16) 0.0392(7) Uani 1 1 d . . . . .
H80 H 0.746327 0.363381 0.862437 0.047 Uiso 1 1 calc R U . . .
C76 C 1.0445(2) 0.60610(19) 1.18546(16) 0.0403(7) Uani 1 1 d . . . . .
H76 H 1.045157 0.559521 1.194710 0.048 Uiso 1 1 calc R U . . .
C92 C 1.0437(2) 0.80650(18) 0.81586(16) 0.0396(7) Uani 1 1 d . . . . .
H92 H 1.096856 0.798673 0.842434 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2373(2) 0.43965(17) 0.53751(17) 0.0392(7) Uani 1 1 d . . . . .
H10 H 0.311155 0.470350 0.566548 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6153(3) 0.18131(19) 0.78400(18) 0.0504(8) Uani 1 1 d . . . . .
H41 H 0.678819 0.195546 0.778419 0.061 Uiso 1 1 calc R U . . .
C70 C 1.2984(2) 0.75307(19) 0.95561(18) 0.0437(7) Uani 1 1 d . . . . .
H70A H 1.279544 0.749701 0.904888 0.066 Uiso 1 1 calc R U . . .
H70B H 1.368146 0.761082 0.972491 0.066 Uiso 1 1 calc R U . . .
H70C H 1.291505 0.801068 0.990550 0.066 Uiso 1 1 calc R U . . .
C75 C 1.1021(2) 0.6876(2) 1.24163(16) 0.0433(7) Uani 1 1 d . . . . .
H75 H 1.142854 0.697313 1.289272 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3355(2) -0.09702(17) 0.48528(16) 0.0428(7) Uani 1 1 d . . . . .
H22 H 0.379751 -0.097541 0.529230 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6222(2) 0.54636(19) 0.70685(17) 0.0399(7) Uani 1 1 d D . . . .
C60 C 0.6162(2) 0.7616(2) 0.78678(17) 0.0465(8) Uani 1 1 d . . . . .
H60A H 0.639594 0.823286 0.810844 0.070 Uiso 1 1 calc R U . . .
H60B H 0.571057 0.737852 0.734557 0.070 Uiso 1 1 calc R U . . .
H60C H 0.673879 0.748004 0.787149 0.070 Uiso 1 1 calc R U . . .
C86 C 0.8806(2) 0.50505(18) 0.69262(16) 0.0401(7) Uani 1 1 d . . . . .
H86 H 0.833852 0.487770 0.715388 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3623(3) 0.0776(2) 0.31229(17) 0.0461(7) Uani 1 1 d . . . . .
H27 H 0.430934 0.113927 0.342188 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1636(3) -0.02764(18) 0.22360(16) 0.0453(8) Uani 1 1 d . . . . .
H30 H 0.094950 -0.063079 0.193069 0.054 Uiso 1 1 calc R U . . .
C56 C 0.5673(2) 0.70935(19) 0.96894(16) 0.0395(7) Uani 1 1 d . . . . .
H56 H 0.513393 0.729624 0.969607 0.047 Uiso 1 1 calc R U . . .
C94 C 0.9850(3) 0.89675(19) 0.77641(17) 0.0484(8) Uani 1 1 d . . . . .
H94 H 0.997755 0.949961 0.775846 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3690(2) -0.12580(19) 0.41968(17) 0.0472(8) Uani 1 1 d . . . . .
H24A H 0.324488 -0.128324 0.375274 0.071 Uiso 1 1 calc R U . . .
H24B H 0.366487 -0.182192 0.408701 0.071 Uiso 1 1 calc R U . . .
H24C H 0.437878 -0.085638 0.432307 0.071 Uiso 1 1 calc R U . . .
C44 C 0.4284(3) 0.1375(2) 0.79743(17) 0.0485(8) Uani 1 1 d . . . . .
H44 H 0.364523 0.121511 0.802363 0.058 Uiso 1 1 calc R U . . .
C7 C 0.0635(2) 0.18117(19) 0.57192(17) 0.0408(7) Uani 1 1 d . . . . .
H7A H 0.061304 0.236321 0.584927 0.061 Uiso 1 1 calc R U . . .
H7B H 0.097616 0.179662 0.617910 0.061 Uiso 1 1 calc R U . . .
H7C H -0.005112 0.136066 0.547621 0.061 Uiso 1 1 calc R U . . .
C50 C 0.1905(2) 0.07222(18) 0.68063(16) 0.0417(7) Uani 1 1 d . . . . .
H50 H 0.197047 0.024405 0.648759 0.050 Uiso 1 1 calc R U . . .
C33 C 0.3974(3) 0.28273(19) 0.42173(18) 0.0489(8) Uani 1 1 d . . . . .
H33 H 0.332856 0.271029 0.390841 0.059 Uiso 1 1 calc R U . . .
C69 C 1.2367(2) 0.5952(2) 0.89833(19) 0.0460(7) Uani 1 1 d . . . . .
H69A H 1.197588 0.543713 0.901395 0.069 Uiso 1 1 calc R U . . .
H69B H 1.307058 0.604481 0.910651 0.069 Uiso 1 1 calc R U . . .
H69C H 1.210123 0.588659 0.847048 0.069 Uiso 1 1 calc R U . . .
C48 C 0.0937(2) 0.1285(2) 0.74551(17) 0.0521(8) Uani 1 1 d . . . . .
H48 H 0.034821 0.119819 0.757864 0.062 Uiso 1 1 calc R U . . .
C74 C 1.1002(2) 0.7551(2) 1.22829(17) 0.0480(8) Uani 1 1 d . . . . .
H74 H 1.139863 0.811528 1.266667 0.058 Uiso 1 1 calc R U . . .
C37 C 0.5018(2) 0.2435(2) 0.49516(18) 0.0510(8) Uani 1 1 d . . . . .
H37 H 0.510140 0.205290 0.514551 0.061 Uiso 1 1 calc R U . . .
C29 C 0.2365(3) -0.0311(2) 0.19318(17) 0.0503(8) Uani 1 1 d . . . . .
H29 H 0.218433 -0.069266 0.141905 0.060 Uiso 1 1 calc R U . . .
C89 C 1.0155(3) 0.5533(2) 0.62523(18) 0.0544(9) Uani 1 1 d . . . . .
H89 H 1.061841 0.570216 0.602019 0.065 Uiso 1 1 calc R U . . .
C1 C 0.5281(2) 0.48431(19) 0.64800(19) 0.0439(7) Uani 1 1 d . . . . .
C95 C 0.8897(3) 0.83177(19) 0.74040(17) 0.0467(8) Uani 1 1 d . . . . .
H95 H 0.836551 0.840198 0.714667 0.056 Uiso 1 1 calc R U . . .
C93 C 1.0625(3) 0.88370(19) 0.81361(17) 0.0466(8) Uani 1 1 d . . . . .
H93 H 1.128667 0.927865 0.837669 0.056 Uiso 1 1 calc R U . . .
C49 C 0.1065(3) 0.0608(2) 0.70072(17) 0.0524(9) Uani 1 1 d . . . . .
H49 H 0.056731 0.004911 0.683196 0.063 Uiso 1 1 calc R U . . .
C57 C 0.6282(3) 0.7375(2) 1.05133(18) 0.0534(8) Uani 1 1 d . . . . .
H57A H 0.682943 0.719892 1.053310 0.080 Uiso 1 1 calc R U . . .
H57B H 0.584438 0.711258 1.074168 0.080 Uiso 1 1 calc R U . . .
H57C H 0.656073 0.799374 1.079223 0.080 Uiso 1 1 calc R U . . .
C88 C 0.9618(3) 0.4681(2) 0.60426(18) 0.0555(9) Uani 1 1 d . . . . .
H88 H 0.971900 0.426621 0.567205 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2178(3) 0.3850(2) 0.45525(18) 0.0540(9) Uani 1 1 d . . . . .
H11A H 0.243570 0.342276 0.452263 0.081 Uiso 1 1 calc R U . . .
H11B H 0.251844 0.420880 0.434068 0.081 Uiso 1 1 calc R U . . .
H11C H 0.145490 0.356643 0.426535 0.081 Uiso 1 1 calc R U . . .
C42 C 0.5994(3) 0.1566(2) 0.83888(19) 0.0616(10) Uani 1 1 d . . . . .
H42 H 0.652236 0.154607 0.872030 0.074 Uiso 1 1 calc R U . . .
C13 C 0.2121(3) 0.44567(19) 0.67734(18) 0.0505(8) Uani 1 1 d . . . . .
H13 H 0.170101 0.477646 0.676786 0.061 Uiso 1 1 calc R U . . .
C28 C 0.3359(3) 0.0209(2) 0.23748(19) 0.0569(9) Uani 1 1 d . . . . .
H28 H 0.386579 0.018157 0.216890 0.068 Uiso 1 1 calc R U . . .
C61 C 0.4703(2) 0.7454(2) 0.83188(19) 0.0518(8) Uani 1 1 d . . . . .
H61A H 0.431035 0.715988 0.855291 0.078 Uiso 1 1 calc R U . . .
H61B H 0.427827 0.727664 0.780170 0.078 Uiso 1 1 calc R U . . .
H61C H 0.494839 0.806824 0.861152 0.078 Uiso 1 1 calc R U . . .
C87 C 0.8941(3) 0.4437(2) 0.63709(18) 0.0516(9) Uani 1 1 d . . . . .
H87 H 0.856322 0.385202 0.622181 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1931(3) 0.5038(2) 0.5416(2) 0.0561(9) Uani 1 1 d . . . . .
H12A H 0.119730 0.473945 0.519315 0.084 Uiso 1 1 calc R U . . .
H12B H 0.217835 0.534568 0.513534 0.084 Uiso 1 1 calc R U . . .
H12C H 0.213443 0.544139 0.594406 0.084 Uiso 1 1 calc R U . . .
C36 C 0.5850(3) 0.3169(3) 0.5119(2) 0.0718(12) Uani 1 1 d . . . . .
H36 H 0.649626 0.329093 0.543022 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3177(3) 0.5106(2) 0.7168(2) 0.0609(10) Uani 1 1 d . . . . .
H15A H 0.362582 0.482498 0.718197 0.091 Uiso 1 1 calc R U . . .
H15B H 0.327033 0.547124 0.768510 0.091 Uiso 1 1 calc R U . . .
H15C H 0.333368 0.545047 0.689879 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2263(3) -0.1604(2) 0.4649(2) 0.0653(11) Uani 1 1 d . . . . .
H23A H 0.204335 -0.141876 0.507664 0.098 Uiso 1 1 calc R U . . .
H23B H 0.223422 -0.216978 0.453612 0.098 Uiso 1 1 calc R U . . .
H23C H 0.182038 -0.162511 0.420656 0.098 Uiso 1 1 calc R U . . .
C35 C 0.5720(3) 0.3725(2) 0.4824(2) 0.0783(13) Uani 1 1 d . . . . .
H35 H 0.628176 0.422672 0.493659 0.094 Uiso 1 1 calc R U . . .
C43 C 0.5069(3) 0.1350(3) 0.84556(19) 0.0658(11) Uani 1 1 d . . . . .
H43 H 0.496209 0.118123 0.883604 0.079 Uiso 1 1 calc R U . . .
C34 C 0.4786(3) 0.3548(2) 0.4372(2) 0.0668(11) Uani 1 1 d . . . . .
H34 H 0.470215 0.392167 0.416764 0.080 Uiso 1 1 calc R U . . .
C14 C 0.1814(4) 0.3972(2) 0.7218(2) 0.0747(13) Uani 1 1 d . . . . .
H14A H 0.109081 0.360682 0.698446 0.112 Uiso 1 1 calc R U . . .
H14B H 0.197104 0.437334 0.773859 0.112 Uiso 1 1 calc R U . . .
H14C H 0.217980 0.362167 0.721903 0.112 Uiso 1 1 calc R U . . .
H2A H 0.619(3) 0.6015(15) 0.7274(15) 0.071(11) Uiso 1 1 d D . . . .
H1A H 0.470(3) 0.503(3) 0.647(2) 0.085(13) Uiso 1 1 d . . . . .
H1B H 0.520(3) 0.451(2) 0.587(2) 0.073(11) Uiso 1 1 d . . . . .
H2B H 0.686(3) 0.550(2) 0.6968(18) 0.056(10) 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 0.0137 0.0067 '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 0.1421 0.1346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
Mg2 Ni01 Mg1 154.92(3) . . ?
C3 Ni01 Mg1 85.88(9) . . ?
C3 Ni01 Mg2 84.17(9) . . ?
C3 Ni01 C4 117.53(13) . . ?
C3 Ni01 C2 129.60(13) . . ?
C3 Ni01 C1 121.60(13) . . ?
C4 Ni01 Mg1 104.90(9) . . ?
C4 Ni01 Mg2 100.11(9) . . ?
C4 Ni01 C2 109.97(13) . . ?
C4 Ni01 C1 114.61(14) . . ?
C2 Ni01 Mg1 66.00(9) . . ?
C2 Ni01 Mg2 103.75(9) . . ?
C2 Ni01 C1 41.46(12) . . ?
C1 Ni01 Mg1 104.62(9) . . ?
C1 Ni01 Mg2 62.30(9) . . ?
N2 P1 C59 99.76(11) . . ?
N2 P1 C56 100.61(12) . . ?
C59 P1 C56 101.75(13) . . ?
N3 P2 C10 99.56(12) . . ?
N3 P2 C13 102.90(13) . . ?
C13 P2 C10 102.73(14) . . ?
Ni01 Mg1 C51 163.57(7) . . ?
N1 Mg1 Ni01 144.13(7) . . ?
N1 Mg1 N2 64.90(8) . . ?
N1 Mg1 C51 32.16(8) . . ?
N1 Mg1 C2 113.96(10) . . ?
N2 Mg1 Ni01 144.30(7) . . ?
N2 Mg1 C51 32.74(8) . . ?
N2 Mg1 C2 110.29(10) . . ?
C2 Mg1 Ni01 47.57(7) . . ?
C2 Mg1 C51 116.06(9) . . ?
Ni01 Mg2 C5 156.79(7) . . ?
N4 Mg2 Ni01 136.04(7) . . ?
N4 Mg2 N3 65.15(8) . . ?
N4 Mg2 C5 32.27(8) . . ?
N4 Mg2 C1 161.86(11) . . ?
N3 Mg2 Ni01 145.72(7) . . ?
N3 Mg2 C5 32.88(8) . . ?
N3 Mg2 C1 120.64(10) . . ?
C1 Mg2 Ni01 49.94(8) . . ?
C1 Mg2 C5 150.08(10) . . ?
C62 N1 Mg1 137.47(15) . . ?
C51 N1 Mg1 92.58(15) . . ?
C51 N1 C62 129.3(2) . . ?
C5 N4 Mg2 92.52(14) . . ?
C5 N4 C16 129.6(2) . . ?
C16 N4 Mg2 137.50(16) . . ?
P1 N2 Mg1 138.99(11) . . ?
C51 N2 P1 128.75(17) . . ?
C51 N2 Mg1 91.54(14) . . ?
P2 N3 Mg2 140.11(12) . . ?
C5 N3 P2 128.49(18) . . ?
C5 N3 Mg2 91.39(15) . . ?
N1 C62 C63 120.0(2) . . ?
C67 C62 N1 120.3(2) . . ?
C67 C62 C63 119.3(2) . . ?
C62 C63 C71 118.1(2) . . ?
C64 C63 C62 119.1(2) . . ?
C64 C63 C71 122.8(2) . . ?
C77 C72 C71 123.4(2) . . ?
C73 C72 C71 118.8(2) . . ?
C73 C72 C77 117.7(2) . . ?
N4 C5 Mg2 55.21(12) . . ?
N4 C5 N3 110.9(2) . . ?
N4 C5 C6 126.2(2) . . ?
N3 C5 Mg2 55.72(13) . . ?
N3 C5 C6 122.8(2) . . ?
C6 C5 Mg2 178.53(18) . . ?
C63 C71 H71 106.7 . . ?
C63 C71 C78 110.34(19) . . ?
C72 C71 C63 113.8(2) . . ?
C72 C71 H71 106.7 . . ?
C72 C71 C78 112.3(2) . . ?
C78 C71 H71 106.7 . . ?
N1 C51 Mg1 55.25(12) . . ?
N1 C51 N2 111.0(2) . . ?
N1 C51 C52 126.3(2) . . ?
N2 C51 Mg1 55.72(12) . . ?
N2 C51 C52 122.8(2) . . ?
C52 C51 Mg1 177.05(17) . . ?
C83 C78 C71 120.5(2) . . ?
C83 C78 C79 118.0(2) . . ?
C79 C78 C71 121.4(2) . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(2) . . ?
C65 C64 H64 119.2 . . ?
C20 C21 C38 121.2(2) . . ?
C20 C21 C16 118.6(2) . . ?
C16 C21 C38 120.2(2) . . ?
C26 C25 H25 106.4 . . ?
C26 C25 C32 111.0(2) . . ?
C17 C25 H25 106.4 . . ?
C17 C25 C26 113.4(2) . . ?
C17 C25 C32 112.7(2) . . ?
C32 C25 H25 106.4 . . ?
C64 C65 C68 121.4(2) . . ?
C66 C65 C64 117.7(2) . . ?
C66 C65 C68 120.9(2) . . ?
C62 C67 C84 120.1(2) . . ?
C66 C67 C62 119.3(2) . . ?
C66 C67 C84 120.6(2) . . ?
C31 C26 C25 119.1(2) . . ?
C31 C26 C27 118.5(3) . . ?
C27 C26 C25 122.5(2) . . ?
C16 C17 C25 119.3(2) . . ?
C18 C17 C25 121.5(2) . . ?
C18 C17 C16 119.2(2) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 C21 122.5(2) . . ?
C19 C20 H20 118.7 . . ?
C21 C38 H38 105.9 . . ?
C21 C38 C39 111.1(2) . . ?
C39 C38 H38 105.9 . . ?
C45 C38 C21 113.9(2) . . ?
C45 C38 H38 105.9 . . ?
C45 C38 C39 113.4(2) . . ?
C21 C16 N4 120.3(2) . . ?
C17 C16 N4 119.8(2) . . ?
C17 C16 C21 119.5(2) . . ?
C65 C66 C67 122.3(2) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 H66 118.9 . . ?
C65 C68 H68 108.0 . . ?
C65 C68 C70 110.1(2) . . ?
C70 C68 H68 108.0 . . ?
C69 C68 C65 112.4(2) . . ?
C69 C68 H68 108.0 . . ?
C69 C68 C70 110.3(2) . . ?
C78 C83 H83 119.4 . . ?
C78 C83 C82 121.1(3) . . ?
C82 C83 H83 119.4 . . ?
C40 C39 C38 118.9(2) . . ?
C44 C39 C38 123.2(3) . . ?
C44 C39 C40 117.9(3) . . ?
C67 C84 H84 106.0 . . ?
C85 C84 C67 110.2(2) . . ?
C85 C84 H84 106.0 . . ?
C91 C84 C67 114.0(2) . . ?
C91 C84 H84 106.0 . . ?
C91 C84 C85 113.9(2) . . ?
C46 C45 C38 119.8(2) . . ?
C46 C45 C50 117.6(3) . . ?
C50 C45 C38 122.6(2) . . ?
C53 C52 C51 115.1(2) . . ?
C53 C52 C54 106.6(2) . . ?
C53 C52 C55 106.5(2) . . ?
C54 C52 C51 110.1(2) . . ?
C54 C52 C55 110.2(2) . . ?
C55 C52 C51 108.25(19) . . ?
C90 C85 C84 123.2(2) . . ?
C90 C85 C86 118.6(3) . . ?
C86 C85 C84 118.1(2) . . ?
C96 C91 C84 119.1(2) . . ?
C96 C91 C92 118.3(2) . . ?
C92 C91 C84 122.6(2) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.7(2) . . ?
C19 C18 H18 119.1 . . ?
C72 C77 H77 119.6 . . ?
C76 C77 C72 120.8(3) . . ?
C76 C77 H77 119.6 . . ?
C33 C32 C25 118.2(3) . . ?
C37 C32 C25 122.8(3) . . ?
C37 C32 C33 118.8(3) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C22 120.1(2) . . ?
C18 C19 C22 122.2(2) . . ?
O1 C3 Ni01 174.6(2) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
C85 C90 H90 119.8 . . ?
C85 C90 C89 120.5(3) . . ?
C89 C90 H90 119.8 . . ?
C8 C6 C5 109.4(2) . . ?
C9 C6 C5 115.1(2) . . ?
C9 C6 C8 106.9(2) . . ?
C9 C6 C7 106.4(2) . . ?
C7 C6 C5 109.0(2) . . ?
C7 C6 C8 110.0(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C72 C73 H73 119.2 . . ?
C74 C73 C72 121.6(3) . . ?
C74 C73 H73 119.2 . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C83 C82 H82 120.3 . . ?
C81 C82 C83 119.4(3) . . ?
C81 C82 H82 120.3 . . ?
C82 C81 H81 119.9 . . ?
C80 C81 C82 120.2(3) . . ?
C80 C81 H81 119.9 . . ?
C91 C96 H96 119.5 . . ?
C95 C96 C91 121.0(3) . . ?
C95 C96 H96 119.5 . . ?
P1 C59 H59 108.9 . . ?
C60 C59 P1 108.68(19) . . ?
C60 C59 H59 108.9 . . ?
C61 C59 P1 111.0(2) . . ?
C61 C59 H59 108.9 . . ?
C61 C59 C60 110.3(2) . . ?
C78 C79 H79 119.4 . . ?
C78 C79 C80 121.3(3) . . ?
C80 C79 H79 119.4 . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(3) . . ?
C41 C40 H40 119.1 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C4 Ni01 178.5(3) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(3) . . ?
C48 C47 H47 120.1 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
C81 C80 C79 120.0(3) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C77 C76 H76 119.7 . . ?
C75 C76 C77 120.6(3) . . ?
C75 C76 H76 119.7 . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.3(3) . . ?
C93 C92 H92 119.8 . . ?
P2 C10 H10 109.6 . . ?
C11 C10 P2 108.9(2) . . ?
C11 C10 H10 109.6 . . ?
C11 C10 C12 109.2(3) . . ?
C12 C10 P2 109.7(2) . . ?
C12 C10 H10 109.6 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C75 H75 120.2 . . ?
C76 C75 C74 119.6(3) . . ?
C74 C75 H75 120.2 . . ?
C19 C22 H22 108.2 . . ?
C19 C22 C23 108.3(3) . . ?
C24 C22 C19 114.4(2) . . ?
C24 C22 H22 108.2 . . ?
C24 C22 C23 109.3(3) . . ?
C23 C22 H22 108.2 . . ?
Ni01 C2 Mg1 66.44(9) . . ?
Ni01 C2 H2A 129(2) . . ?
Ni01 C2 H2B 109.4(19) . . ?
Mg1 C2 H2A 82.6(16) . . ?
Mg1 C2 H2B 96.4(19) . . ?
C1 C2 Ni01 70.78(17) . . ?
C1 C2 Mg1 131.8(2) . . ?
C1 C2 H2A 109(2) . . ?
C1 C2 H2B 118.4(19) . . ?
H2A C2 H2B 114(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C85 C86 H86 119.6 . . ?
C85 C86 C87 120.8(3) . . ?
C87 C86 H86 119.6 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
P1 C56 H56 106.8 . . ?
C58 C56 P1 116.2(2) . . ?
C58 C56 H56 106.8 . . ?
C58 C56 C57 110.4(3) . . ?
C57 C56 P1 109.4(2) . . ?
C57 C56 H56 106.8 . . ?
C95 C94 H94 120.3 . . ?
C95 C94 C93 119.3(3) . . ?
C93 C94 H94 120.3 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
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 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.5 . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.7(3) . . ?
C75 C74 H74 120.2 . . ?
C32 C37 H37 119.8 . . ?
C32 C37 C36 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C28 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C90 C89 H89 119.8 . . ?
C88 C89 C90 120.3(3) . . ?
C88 C89 H89 119.8 . . ?
Ni01 C1 Mg2 67.76(9) . . ?
Ni01 C1 H1A 117(2) . . ?
Ni01 C1 H1B 125.4(19) . . ?
Mg2 C1 H1A 85(2) . . ?
Mg2 C1 H1B 84.8(19) . . ?
C2 C1 Ni01 67.76(18) . . ?
C2 C1 Mg2 135.5(2) . . ?
C2 C1 H1A 114(2) . . ?
C2 C1 H1B 123.2(19) . . ?
H1A C1 H1B 105(3) . . ?
C96 C95 H95 119.7 . . ?
C94 C95 C96 120.5(3) . . ?
C94 C95 H95 119.7 . . ?
C92 C93 C94 120.5(3) . . ?
C92 C93 H93 119.8 . . ?
C94 C93 H93 119.8 . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C89 C88 H88 120.1 . . ?
C87 C88 C89 119.8(3) . . ?
C87 C88 H88 120.1 . . ?
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 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
P2 C13 H13 106.0 . . ?
C15 C13 P2 117.3(3) . . ?
C15 C13 H13 106.0 . . ?
C15 C13 C14 111.2(3) . . ?
C14 C13 P2 109.5(2) . . ?
C14 C13 H13 106.0 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0(3) . . ?
C88 C87 H87 120.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C37 C36 H36 120.3 . . ?
C37 C36 C35 119.4(4) . . ?
C35 C36 H36 120.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C44 C43 H43 119.5 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Ni01 Mg1 2.4901(9) . ?
Ni01 Mg2 2.4741(9) . ?
Ni01 C3 1.746(3) . ?
Ni01 C4 1.768(3) . ?
Ni01 C2 2.005(3) . ?
Ni01 C1 2.046(3) . ?
P1 N2 1.724(2) . ?
P1 C59 1.856(3) . ?
P1 C56 1.862(3) . ?
P2 N3 1.723(2) . ?
P2 C10 1.863(3) . ?
P2 C13 1.848(3) . ?
Mg1 N1 2.062(2) . ?
Mg1 N2 2.072(2) . ?
Mg1 C51 2.507(2) . ?
Mg1 C2 2.482(3) . ?
Mg2 N4 2.054(2) . ?
Mg2 N3 2.066(2) . ?
Mg2 C5 2.499(3) . ?
Mg2 C1 2.366(3) . ?
N1 C62 1.414(3) . ?
N1 C51 1.336(3) . ?
O1 C3 1.161(3) . ?
O2 C4 1.153(3) . ?
N4 C5 1.335(3) . ?
N4 C16 1.419(3) . ?
N2 C51 1.356(3) . ?
N3 C5 1.357(3) . ?
C62 C63 1.417(3) . ?
C62 C67 1.394(3) . ?
C63 C71 1.524(3) . ?
C63 C64 1.393(3) . ?
C72 C71 1.523(3) . ?
C72 C77 1.391(4) . ?
C72 C73 1.388(4) . ?
C5 C6 1.556(3) . ?
C71 H71 1.0000 . ?
C71 C78 1.529(3) . ?
C51 C52 1.562(3) . ?
C78 C83 1.381(4) . ?
C78 C79 1.392(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.399(4) . ?
C21 C20 1.393(3) . ?
C21 C38 1.529(3) . ?
C21 C16 1.407(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.530(3) . ?
C25 C17 1.524(3) . ?
C25 C32 1.534(4) . ?
C65 C66 1.384(3) . ?
C65 C68 1.517(3) . ?
C67 C66 1.392(3) . ?
C67 C84 1.530(3) . ?
C26 C31 1.386(4) . ?
C26 C27 1.386(4) . ?
C17 C16 1.403(3) . ?
C17 C18 1.396(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(4) . ?
C38 H38 1.0000 . ?
C38 C39 1.535(4) . ?
C38 C45 1.522(4) . ?
C66 H66 0.9500 . ?
C68 H68 1.0000 . ?
C68 C70 1.535(4) . ?
C68 C69 1.517(4) . ?
C83 H83 0.9500 . ?
C83 C82 1.409(4) . ?
C39 C40 1.390(4) . ?
C39 C44 1.383(4) . ?
C84 H84 1.0000 . ?
C84 C85 1.524(4) . ?
C84 C91 1.519(3) . ?
C45 C46 1.391(4) . ?
C45 C50 1.396(4) . ?
C52 C53 1.540(4) . ?
C52 C54 1.542(4) . ?
C52 C55 1.542(4) . ?
C85 C90 1.387(4) . ?
C85 C86 1.390(4) . ?
C91 C96 1.392(4) . ?
C91 C92 1.400(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C6 1.540(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C77 H77 0.9500 . ?
C77 C76 1.384(4) . ?
C32 C33 1.403(4) . ?
C32 C37 1.380(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C19 C22 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C6 1.534(4) . ?
C90 H90 0.9500 . ?
C90 C89 1.394(4) . ?
C6 C7 1.540(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C74 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(4) . ?
C82 H82 0.9500 . ?
C82 C81 1.382(4) . ?
C81 H81 0.9500 . ?
C81 C80 1.370(4) . ?
C96 H96 0.9500 . ?
C96 C95 1.386(4) . ?
C59 H59 1.0000 . ?
C59 C60 1.536(4) . ?
C59 C61 1.535(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.393(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.385(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C56 1.517(4) . ?
C80 H80 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.377(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.390(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.524(4) . ?
C10 C12 1.530(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C74 1.379(4) . ?
C22 H22 1.0000 . ?
C22 C24 1.504(4) . ?
C22 C23 1.551(5) . ?
C2 C1 1.434(4) . ?
C2 H2A 0.986(18) . ?
C2 H2B 1.01(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C86 H86 0.9500 . ?
C86 C87 1.400(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.374(5) . ?
C56 H56 1.0000 . ?
C56 C57 1.532(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.377(5) . ?
C94 C93 1.391(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.393(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C49 1.382(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.374(5) . ?
C74 H74 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.398(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.377(5) . ?
C89 H89 0.9500 . ?
C89 C88 1.383(5) . ?
C1 H1A 1.05(4) . ?
C1 H1B 1.13(4) . ?
C95 H95 0.9500 . ?
C93 H93 0.9500 . ?
C49 H49 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C88 H88 0.9500 . ?
C88 C87 1.371(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.370(6) . ?
C13 H13 1.0000 . ?
C13 C15 1.483(5) . ?
C13 C14 1.517(5) . ?
C28 H28 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C87 H87 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.406(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.374(6) . ?
C43 H43 0.9500 . ?
C34 H34 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
Ni01 C2 C1 Mg2 2.0(3) . . . . ?
P1 N2 C51 Mg1 -171.6(2) . . . . ?
P1 N2 C51 N1 -172.87(17) . . . . ?
P1 N2 C51 C52 5.3(3) . . . . ?
P2 N3 C5 Mg2 179.4(2) . . . . ?
P2 N3 C5 N4 -179.65(18) . . . . ?
P2 N3 C5 C6 -0.9(4) . . . . ?
Mg1 N1 C62 C63 -89.9(3) . . . . ?
Mg1 N1 C62 C67 82.8(3) . . . . ?
Mg1 N1 C51 N2 1.24(19) . . . . ?
Mg1 N1 C51 C52 -176.9(2) . . . . ?
Mg1 N2 C51 N1 -1.23(19) . . . . ?
Mg1 N2 C51 C52 177.0(2) . . . . ?
Mg1 C2 C1 Ni01 -28.5(2) . . . . ?
Mg1 C2 C1 Mg2 -26.5(5) . . . . ?
Mg2 N4 C5 N3 -1.0(2) . . . . ?
Mg2 N4 C5 C6 -179.7(2) . . . . ?
Mg2 N4 C16 C21 81.6(3) . . . . ?
Mg2 N4 C16 C17 -91.1(3) . . . . ?
Mg2 N3 C5 N4 0.9(2) . . . . ?
Mg2 N3 C5 C6 179.7(2) . . . . ?
N1 C62 C63 C71 4.6(3) . . . . ?
N1 C62 C63 C64 -177.9(2) . . . . ?
N1 C62 C67 C66 178.9(2) . . . . ?
N1 C62 C67 C84 -1.1(3) . . . . ?
N1 C51 C52 C53 -5.8(3) . . . . ?
N1 C51 C52 C54 -126.4(3) . . . . ?
N1 C51 C52 C55 113.1(3) . . . . ?
N4 C5 C6 C8 -122.4(3) . . . . ?
N4 C5 C6 C9 -2.1(4) . . . . ?
N4 C5 C6 C7 117.3(3) . . . . ?
N2 P1 C59 C60 -75.6(2) . . . . ?
N2 P1 C59 C61 162.9(2) . . . . ?
N2 P1 C56 C58 -46.9(2) . . . . ?
N2 P1 C56 C57 78.8(2) . . . . ?
N2 C51 C52 C53 176.2(2) . . . . ?
N2 C51 C52 C54 55.7(3) . . . . ?
N2 C51 C52 C55 -64.8(3) . . . . ?
N3 P2 C10 C11 71.9(2) . . . . ?
N3 P2 C10 C12 -168.5(2) . . . . ?
N3 P2 C13 C15 59.5(3) . . . . ?
N3 P2 C13 C14 -68.4(3) . . . . ?
N3 C5 C6 C8 58.9(3) . . . . ?
N3 C5 C6 C9 179.3(2) . . . . ?
N3 C5 C6 C7 -61.3(3) . . . . ?
C62 N1 C51 Mg1 -171.8(3) . . . . ?
C62 N1 C51 N2 -170.6(2) . . . . ?
C62 N1 C51 C52 11.3(4) . . . . ?
C62 C63 C71 C72 -168.0(2) . . . . ?
C62 C63 C71 C78 64.8(3) . . . . ?
C62 C63 C64 C65 -2.6(3) . . . . ?
C62 C67 C66 C65 0.7(4) . . . . ?
C62 C67 C84 C85 -139.3(2) . . . . ?
C62 C67 C84 C91 91.1(3) . . . . ?
C63 C62 C67 C66 -8.4(3) . . . . ?
C63 C62 C67 C84 171.7(2) . . . . ?
C63 C71 C78 C83 -146.0(2) . . . . ?
C63 C71 C78 C79 36.4(3) . . . . ?
C63 C64 C65 C66 -4.9(4) . . . . ?
C63 C64 C65 C68 174.5(2) . . . . ?
C72 C71 C78 C83 86.0(3) . . . . ?
C72 C71 C78 C79 -91.7(3) . . . . ?
C72 C77 C76 C75 -1.3(5) . . . . ?
C72 C73 C74 C75 -0.3(5) . . . . ?
C5 N4 C16 C21 -106.9(3) . . . . ?
C5 N4 C16 C17 80.4(3) . . . . ?
C71 C63 C64 C65 174.7(2) . . . . ?
C71 C72 C77 C76 179.3(3) . . . . ?
C71 C72 C73 C74 -178.7(3) . . . . ?
C71 C78 C83 C82 -177.5(2) . . . . ?
C71 C78 C79 C80 177.0(2) . . . . ?
C51 N1 C62 C63 78.0(3) . . . . ?
C51 N1 C62 C67 -109.3(3) . . . . ?
C78 C83 C82 C81 0.4(4) . . . . ?
C78 C79 C80 C81 0.5(4) . . . . ?
C64 C63 C71 C72 14.7(3) . . . . ?
C64 C63 C71 C78 -112.6(2) . . . . ?
C64 C65 C66 C67 6.0(4) . . . . ?
C64 C65 C68 C70 -118.9(3) . . . . ?
C64 C65 C68 C69 117.8(3) . . . . ?
C21 C20 C19 C18 4.9(4) . . . . ?
C21 C20 C19 C22 -173.5(3) . . . . ?
C21 C38 C39 C40 56.9(3) . . . . ?
C21 C38 C39 C44 -124.4(3) . . . . ?
C21 C38 C45 C46 -138.0(2) . . . . ?
C21 C38 C45 C50 44.1(3) . . . . ?
C25 C26 C31 C30 177.9(2) . . . . ?
C25 C26 C27 C28 -179.4(3) . . . . ?
C25 C17 C16 N4 1.0(3) . . . . ?
C25 C17 C16 C21 -171.7(2) . . . . ?
C25 C17 C18 C19 179.2(2) . . . . ?
C25 C32 C33 C34 -175.0(3) . . . . ?
C25 C32 C37 C36 175.4(3) . . . . ?
C67 C62 C63 C71 -168.2(2) . . . . ?
C67 C62 C63 C64 9.3(3) . . . . ?
C67 C84 C85 C90 -101.6(3) . . . . ?
C67 C84 C85 C86 74.3(3) . . . . ?
C67 C84 C91 C96 -141.1(2) . . . . ?
C67 C84 C91 C92 38.4(4) . . . . ?
C26 C25 C17 C16 -165.2(2) . . . . ?
C26 C25 C17 C18 14.2(3) . . . . ?
C26 C25 C32 C33 72.9(3) . . . . ?
C26 C25 C32 C37 -101.6(3) . . . . ?
C26 C31 C30 C29 2.0(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C17 C25 C26 C31 84.6(3) . . . . ?
C17 C25 C26 C27 -95.7(3) . . . . ?
C17 C25 C32 C33 -158.6(3) . . . . ?
C17 C25 C32 C37 26.9(4) . . . . ?
C17 C18 C19 C20 -5.4(4) . . . . ?
C17 C18 C19 C22 172.9(3) . . . . ?
C20 C21 C38 C39 36.3(3) . . . . ?
C20 C21 C38 C45 -93.4(3) . . . . ?
C20 C21 C16 N4 177.9(2) . . . . ?
C20 C21 C16 C17 -9.3(4) . . . . ?
C20 C19 C22 C24 -154.6(3) . . . . ?
C20 C19 C22 C23 83.2(3) . . . . ?
C38 C21 C20 C19 -176.6(2) . . . . ?
C38 C21 C16 N4 -3.1(4) . . . . ?
C38 C21 C16 C17 169.7(2) . . . . ?
C38 C39 C40 C41 179.4(2) . . . . ?
C38 C39 C44 C43 -178.2(3) . . . . ?
C38 C45 C46 C47 -178.6(3) . . . . ?
C38 C45 C50 C49 177.8(3) . . . . ?
C16 N4 C5 Mg2 -174.3(3) . . . . ?
C16 N4 C5 N3 -175.2(2) . . . . ?
C16 N4 C5 C6 6.0(4) . . . . ?
C16 C21 C20 C19 2.4(4) . . . . ?
C16 C21 C38 C39 -142.7(2) . . . . ?
C16 C21 C38 C45 87.7(3) . . . . ?
C16 C17 C18 C19 -1.4(4) . . . . ?
C66 C65 C68 C70 60.6(3) . . . . ?
C66 C65 C68 C69 -62.8(3) . . . . ?
C66 C67 C84 C85 40.7(3) . . . . ?
C66 C67 C84 C91 -88.9(3) . . . . ?
C68 C65 C66 C67 -173.5(2) . . . . ?
C83 C78 C79 C80 -0.7(4) . . . . ?
C83 C82 C81 C80 -0.7(4) . . . . ?
C39 C38 C45 C46 93.6(3) . . . . ?
C39 C38 C45 C50 -84.4(3) . . . . ?
C39 C40 C41 C42 -1.4(4) . . . . ?
C39 C44 C43 C42 -0.9(5) . . . . ?
C84 C67 C66 C65 -179.4(2) . . . . ?
C84 C85 C90 C89 175.1(3) . . . . ?
C84 C85 C86 C87 -175.5(2) . . . . ?
C84 C91 C96 C95 179.2(3) . . . . ?
C84 C91 C92 C93 179.8(3) . . . . ?
C45 C38 C39 C40 -173.3(2) . . . . ?
C45 C38 C39 C44 5.5(3) . . . . ?
C45 C46 C47 C48 0.3(5) . . . . ?
C45 C50 C49 C48 1.3(5) . . . . ?
C85 C84 C91 C96 91.2(3) . . . . ?
C85 C84 C91 C92 -89.3(3) . . . . ?
C85 C90 C89 C88 0.2(5) . . . . ?
C85 C86 C87 C88 0.4(4) . . . . ?
C91 C84 C85 C90 28.0(3) . . . . ?
C91 C84 C85 C86 -156.1(2) . . . . ?
C91 C96 C95 C94 0.5(5) . . . . ?
C91 C92 C93 C94 1.5(5) . . . . ?
C18 C17 C16 N4 -178.4(2) . . . . ?
C18 C17 C16 C21 8.9(4) . . . . ?
C18 C19 C22 C24 27.1(4) . . . . ?
C18 C19 C22 C23 -95.1(3) . . . . ?
C77 C72 C71 C63 -96.9(3) . . . . ?
C77 C72 C71 C78 29.3(3) . . . . ?
C77 C72 C73 C74 -0.4(4) . . . . ?
C77 C76 C75 C74 0.6(5) . . . . ?
C32 C25 C26 C31 -147.3(2) . . . . ?
C32 C25 C26 C27 32.4(3) . . . . ?
C32 C25 C17 C16 67.6(3) . . . . ?
C32 C25 C17 C18 -113.0(3) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C32 C37 C36 C35 -0.6(6) . . . . ?
C46 C45 C50 C49 -0.2(4) . . . . ?
C46 C47 C48 C49 0.8(5) . . . . ?
C90 C85 C86 C87 0.6(4) . . . . ?
C90 C89 C88 C87 0.8(5) . . . . ?
C73 C72 C71 C63 81.3(3) . . . . ?
C73 C72 C71 C78 -152.5(2) . . . . ?
C73 C72 C77 C76 1.2(4) . . . . ?
C31 C26 C27 C28 0.3(4) . . . . ?
C31 C30 C29 C28 -0.6(5) . . . . ?
C82 C81 C80 C79 0.3(4) . . . . ?
C96 C91 C92 C93 -0.7(4) . . . . ?
C59 P1 N2 Mg1 -40.6(2) . . . . ?
C59 P1 N2 C51 126.6(2) . . . . ?
C59 P1 C56 C58 55.5(2) . . . . ?
C59 P1 C56 C57 -178.8(2) . . . . ?
C79 C78 C83 C82 0.3(4) . . . . ?
C40 C39 C44 C43 0.5(4) . . . . ?
C40 C41 C42 C43 1.0(5) . . . . ?
C47 C48 C49 C50 -1.5(5) . . . . ?
C76 C75 C74 C73 0.2(5) . . . . ?
C92 C91 C96 C95 -0.3(4) . . . . ?
C10 P2 N3 Mg2 50.1(2) . . . . ?
C10 P2 N3 C5 -129.0(2) . . . . ?
C10 P2 C13 C15 -43.6(3) . . . . ?
C10 P2 C13 C14 -171.5(3) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C86 C85 C90 C89 -0.8(4) . . . . ?
C27 C26 C31 C30 -1.8(4) . . . . ?
C30 C29 C28 C27 -0.9(5) . . . . ?
C56 P1 N2 Mg1 63.4(2) . . . . ?
C56 P1 N2 C51 -129.4(2) . . . . ?
C56 P1 C59 C60 -178.70(19) . . . . ?
C56 P1 C59 C61 59.8(2) . . . . ?
C44 C39 C40 C41 0.6(4) . . . . ?
C50 C45 C46 C47 -0.5(4) . . . . ?
C33 C32 C37 C36 0.8(5) . . . . ?
C37 C32 C33 C34 -0.3(5) . . . . ?
C37 C36 C35 C34 -0.2(6) . . . . ?
C89 C88 C87 C86 -1.1(5) . . . . ?
C95 C94 C93 C92 -1.3(5) . . . . ?
C93 C94 C95 C96 0.3(5) . . . . ?
C13 P2 N3 Mg2 -55.4(2) . . . . ?
C13 P2 N3 C5 125.5(2) . . . . ?
C13 P2 C10 C11 177.6(2) . . . . ?
C13 P2 C10 C12 -62.9(2) . . . . ?
C36 C35 C34 C33 0.8(6) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 758.8 179.7 ?
2 0.101 0.910 0.371 11.0 0.0 ?
3 0.320 0.469 0.880 7.2 0.0 ?
4 0.680 0.531 0.120 7.2 0.0 ?
5 0.899 0.090 0.629 11.0 0.0 ?
