# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ga220824d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2408330'
loop_
_audit_author_name
_audit_author_address
'Yanping Cai'
;Soochow University
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H59 Mg N2 P, 0.5(C6 H14)'
_chemical_formula_sum            'C51 H66 Mg N2 P'
_chemical_formula_weight         762.33
_chemical_melting_point          ?
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'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5976(7)
_cell_length_b                   19.2049(13)
_cell_length_c                   23.4676(17)
_cell_angle_alpha                76.930(3)
_cell_angle_beta                 89.321(3)
_cell_angle_gamma                78.848(3)
_cell_volume                     4562.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      52.84
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1493 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.7838.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.170
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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_source                   ?
_diffrn_source_current           3.14
_diffrn_source_power             0.2194232
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9965
_reflns_number_total             18697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (2016)'
_computing_data_collection       ?
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         18697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.057
_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)+(0.1158P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2347
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C68(H68), C84(H84), C36(H36), C20(H20), C81(H81), C33(H33), C9(H9), C6(H6),
 C54(H54), C57(H57)
1.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C60(H60A,H60B), C99(H99A,H99B), C98(H98A,H98B), C100(H10D,
 H10E), C101(H10F,H10G)
1.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C16(H16), C64(H64), C18(H18), C42(H42), C94(H94), C74(H74),
 C96(H96), C93(H93), C95(H95), C92(H92), C80(H80), C44(H44), C38(H38), C70(H70),
  C45(H45), C39(H39), C90(H90), C40(H40), C71(H71), C41(H41), C73(H73),
 C26(H26), C72(H72), C48(H48), C86(H86), C28(H28), C46(H46), C23(H23), C24(H24),
  C22(H22), C47(H47), C89(H89), C76(H76), C32(H32), C79(H79), C88(H88),
 C25(H25), C29(H29), C87(H87), C30(H30), C78(H78), C31(H31), C77(H77)
1.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C10(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C82(H82A,H82B,H82C), C34(H34A,H34B,H34C),
  C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C7(H7A,H7B,H7C), C61(H61A,H61B,
 H61C), C83(H83A,H83B,H83C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C35(H35A,
 H35B,H35C), C97(H97A,H97B,H97C), C102(H10H,H10I,H10J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P1 P 0.31760(8) 1.09493(4) 0.85524(4) 0.0375(2) Uani 1 1 d . . . . .
P2 P 0.60749(8) 0.24783(4) 0.67590(4) 0.0383(2) Uani 1 1 d . . . . .
Mg1 Mg 0.22979(11) 0.92212(6) 0.87644(5) 0.0409(3) Uani 1 1 d . . . . .
Mg2 Mg 0.71202(11) 0.41435(6) 0.66812(5) 0.0427(3) Uani 1 1 d . . . . .
N3 N 0.6641(2) 0.39679(12) 0.75546(10) 0.0279(6) Uani 1 1 d . . . . .
N1 N 0.2757(2) 0.93159(12) 0.78978(11) 0.0317(6) Uani 1 1 d . . . . .
N2 N 0.2907(2) 1.01761(13) 0.83723(12) 0.0363(6) Uani 1 1 d . . . . .
N4 N 0.6435(2) 0.31915(13) 0.70064(11) 0.0361(6) Uani 1 1 d . . . . .
C63 C 0.7811(3) 0.41891(15) 0.83616(13) 0.0294(7) Uani 1 1 d . . . . .
C69 C 0.3244(3) 0.54264(16) 0.79289(13) 0.0301(7) Uani 1 1 d . . . . .
C67 C 0.5631(3) 0.48677(15) 0.80946(13) 0.0273(7) Uani 1 1 d . . . . .
C62 C 0.6668(3) 0.43273(15) 0.80163(12) 0.0276(7) Uani 1 1 d . . . . .
C15 C 0.3770(3) 0.83388(15) 0.74316(13) 0.0295(7) Uani 1 1 d . . . . .
C66 C 0.5718(3) 0.52311(15) 0.85353(12) 0.0270(7) Uani 1 1 d . . . . .
H66 H 0.500217 0.558728 0.859453 0.032 Uiso 1 1 calc R U . . .
C49 C 0.6256(3) 0.33508(15) 0.75382(13) 0.0282(7) Uani 1 1 d . . . . .
C65 C 0.6815(3) 0.50937(15) 0.88940(13) 0.0293(7) Uani 1 1 d . . . . .
C68 C 0.4444(3) 0.50243(15) 0.76911(13) 0.0289(7) Uani 1 1 d . . . . .
H68 H 0.426011 0.453933 0.766909 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3678(3) 0.79128(15) 0.70386(13) 0.0308(7) Uani 1 1 d . . . . .
H16 H 0.438677 0.753681 0.700903 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2730(3) 0.89078(15) 0.74670(13) 0.0300(7) Uani 1 1 d . . . . .
C91 C 0.9898(3) 0.33284(15) 0.87724(13) 0.0293(7) Uani 1 1 d . . . . .
C84 C 0.8952(3) 0.36303(15) 0.82439(13) 0.0298(7) Uani 1 1 d . . . . .
H84 H 0.859678 0.320963 0.817426 0.036 Uiso 1 1 calc R U . . .
C36 C 0.4933(3) 0.82010(15) 0.78486(13) 0.0311(7) Uani 1 1 d . . . . .
H36 H 0.512034 0.868919 0.785776 0.037 Uiso 1 1 calc R U . . .
C64 C 0.7859(3) 0.45749(15) 0.87918(13) 0.0313(7) Uani 1 1 d . . . . .
H64 H 0.862737 0.448332 0.902418 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2577(3) 0.80145(16) 0.66820(13) 0.0305(7) Uani 1 1 d . . . . .
C18 C 0.1551(3) 0.85627(16) 0.67385(13) 0.0345(8) Uani 1 1 d . . . . .
H18 H 0.079051 0.863506 0.650470 0.041 Uiso 1 1 calc R U . . .
C19 C 0.1598(3) 0.90120(15) 0.71273(13) 0.0309(7) Uani 1 1 d . . . . .
C75 C 0.4705(3) 0.54002(16) 0.70709(13) 0.0334(7) Uani 1 1 d . . . . .
C42 C 0.3799(3) 0.73582(16) 0.85816(14) 0.0358(8) Uani 1 1 d . . . . .
H42 H 0.335706 0.726755 0.826419 0.043 Uiso 1 1 calc R U . . .
C21 C -0.0215(3) 0.93245(16) 0.77791(14) 0.0349(8) Uani 1 1 d . . . . .
C94 C 1.1537(3) 0.27876(16) 0.97644(14) 0.0348(8) Uani 1 1 d . . . . .
H94 H 1.208914 0.261219 1.010349 0.042 Uiso 1 1 calc R U . . .
C37 C 0.4622(3) 0.78500(15) 0.84735(13) 0.0312(7) Uani 1 1 d . . . . .
C43 C 0.6136(3) 0.77734(16) 0.76408(14) 0.0322(7) Uani 1 1 d . . . . .
C27 C -0.0480(3) 0.98593(16) 0.66792(15) 0.0377(8) Uani 1 1 d . . . . .
C74 C 0.2738(3) 0.61565(16) 0.77101(14) 0.0362(8) Uani 1 1 d . . . . .
H74 H 0.314957 0.642821 0.739934 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5661(3) 0.28716(15) 0.80517(13) 0.0317(7) Uani 1 1 d . . . . .
C51 C 0.5598(3) 0.31228(16) 0.86263(13) 0.0356(8) Uani 1 1 d . . . . .
H51A H 0.508049 0.361684 0.856416 0.053 Uiso 1 1 calc R U . . .
H51B H 0.647015 0.312228 0.876106 0.053 Uiso 1 1 calc R U . . .
H51C H 0.520342 0.279045 0.892211 0.053 Uiso 1 1 calc R U . . .
C85 C 0.9593(3) 0.39331(17) 0.76829(13) 0.0332(7) Uani 1 1 d . . . . .
C1 C 0.3095(3) 0.99645(16) 0.78619(14) 0.0340(8) Uani 1 1 d . . . . .
C96 C 0.9491(3) 0.29443(16) 0.92899(14) 0.0371(8) Uani 1 1 d . . . . .
H96 H 0.863383 0.286242 0.930850 0.044 Uiso 1 1 calc R U . . .
C20 C 0.0451(3) 0.95877(16) 0.72153(14) 0.0337(7) Uani 1 1 d . . . . .
H20 H 0.080509 1.001679 0.726649 0.040 Uiso 1 1 calc R U . . .
C93 C 1.1974(3) 0.31560(16) 0.92518(14) 0.0376(8) Uani 1 1 d . . . . .
H93 H 1.283870 0.322554 0.923606 0.045 Uiso 1 1 calc R U . . .
C81 C 0.6853(3) 0.54575(17) 0.94011(14) 0.0370(8) Uani 1 1 d . . . . .
H81 H 0.606085 0.584616 0.936647 0.044 Uiso 1 1 calc R U . . .
C95 C 1.0299(3) 0.26761(17) 0.97815(14) 0.0385(8) Uani 1 1 d . . . . .
H95 H 0.999403 0.241400 1.013160 0.046 Uiso 1 1 calc R U . . .
C92 C 1.1169(3) 0.34273(16) 0.87575(14) 0.0345(8) Uani 1 1 d . . . . .
H92 H 1.148433 0.368182 0.840684 0.041 Uiso 1 1 calc R U . . .
C80 C 0.5573(3) 0.58738(17) 0.69541(14) 0.0412(8) Uani 1 1 d . . . . .
H80 H 0.603480 0.595531 0.726941 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6626(3) 0.70488(17) 0.78941(15) 0.0389(8) Uani 1 1 d . . . . .
H44 H 0.621027 0.680171 0.821643 0.047 Uiso 1 1 calc R U . . .
C33 C 0.2539(3) 0.75581(18) 0.62380(14) 0.0423(8) Uani 1 1 d . . . . .
H33 H 0.325451 0.712338 0.634740 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5227(3) 0.79837(17) 0.89504(15) 0.0383(8) Uani 1 1 d . . . . .
H38 H 0.577530 0.832908 0.888869 0.046 Uiso 1 1 calc R U . . .
C70 C 0.2610(3) 0.50457(18) 0.83828(14) 0.0392(8) Uani 1 1 d . . . . .
H70 H 0.294083 0.454299 0.854047 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4165(3) 1.05352(17) 0.92322(14) 0.0368(8) Uani 1 1 d . . . . .
H9 H 0.376099 1.014598 0.947903 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7728(3) 0.66776(19) 0.76798(16) 0.0471(9) Uani 1 1 d . . . . .
H45 H 0.805027 0.617889 0.785564 0.056 Uiso 1 1 calc R U . . .
C39 C 0.5033(3) 0.76155(19) 0.95146(15) 0.0440(9) Uani 1 1 d . . . . .
H39 H 0.546452 0.770595 0.983492 0.053 Uiso 1 1 calc R U . . .
C90 C 0.9847(3) 0.46336(18) 0.75583(15) 0.0414(8) Uani 1 1 d . . . . .
H90 H 0.957195 0.494493 0.781675 0.050 Uiso 1 1 calc R U . . .
C12 C 0.1681(3) 0.86768(18) 0.95626(14) 0.0399(8) Uani 1 1 d . . . . .
H12A H 0.075004 0.887219 0.958153 0.048 Uiso 1 1 calc R U . . .
H12B H 0.177117 0.815811 0.954903 0.048 Uiso 1 1 calc R U . . .
C40 C 0.4226(3) 0.71208(18) 0.96193(15) 0.0419(8) Uani 1 1 d . . . . .
H40 H 0.409775 0.687184 1.000755 0.050 Uiso 1 1 calc R U . . .
C53 C 0.4262(3) 0.28700(17) 0.78713(15) 0.0399(8) Uani 1 1 d . . . . .
H53A H 0.386521 0.257821 0.819555 0.060 Uiso 1 1 calc R U . . .
H53B H 0.426591 0.265959 0.752758 0.060 Uiso 1 1 calc R U . . .
H53C H 0.376833 0.337107 0.777643 0.060 Uiso 1 1 calc R U . . .
C52 C 0.6457(3) 0.20874(16) 0.81851(15) 0.0410(8) Uani 1 1 d . . . . .
H52A H 0.736269 0.209829 0.825274 0.062 Uiso 1 1 calc R U . . .
H52B H 0.637736 0.186765 0.785211 0.062 Uiso 1 1 calc R U . . .
H52C H 0.613540 0.179791 0.853536 0.062 Uiso 1 1 calc R U . . .
C71 C 0.1515(3) 0.5382(2) 0.86074(15) 0.0452(9) Uani 1 1 d . . . . .
H71 H 0.109719 0.510937 0.891506 0.054 Uiso 1 1 calc R U . . .
C41 C 0.3613(3) 0.69949(17) 0.91545(14) 0.0402(8) Uani 1 1 d . . . . .
H41 H 0.305351 0.665562 0.922150 0.048 Uiso 1 1 calc R U . . .
C73 C 0.1634(3) 0.64999(18) 0.79385(16) 0.0427(9) Uani 1 1 d . . . . .
H73 H 0.130369 0.700322 0.778311 0.051 Uiso 1 1 calc R U . . .
C26 C -0.0469(3) 0.86258(18) 0.79393(15) 0.0433(8) Uani 1 1 d . . . . .
H26 H -0.019132 0.829020 0.770041 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3649(3) 1.04125(16) 0.73140(15) 0.0386(8) Uani 1 1 d . . . . .
C72 C 0.1017(3) 0.61182(19) 0.83868(15) 0.0432(9) Uani 1 1 d . . . . .
H72 H 0.026378 0.635327 0.854270 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4223(3) 1.11252(17) 0.95709(15) 0.0414(8) Uani 1 1 d . . . . .
H10A H 0.447600 1.154653 0.930832 0.062 Uiso 1 1 calc R U . . .
H10B H 0.485647 1.092971 0.989670 0.062 Uiso 1 1 calc R U . . .
H10C H 0.337496 1.127626 0.972406 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6784(3) 0.81147(19) 0.71711(15) 0.0444(9) Uani 1 1 d . . . . .
H48 H 0.645992 0.861097 0.698804 0.053 Uiso 1 1 calc R U . . .
C4 C 0.2772(3) 1.11691(17) 0.71150(16) 0.0482(9) Uani 1 1 d . . . . .
H4A H 0.190231 1.111080 0.702564 0.072 Uiso 1 1 calc R U . . .
H4B H 0.311478 1.144488 0.676431 0.072 Uiso 1 1 calc R U . . .
H4C H 0.273981 1.143281 0.742858 0.072 Uiso 1 1 calc R U . . .
C60 C 0.7777(3) 0.46906(19) 0.58929(14) 0.0434(8) Uani 1 1 d . . . . .
H60A H 0.775012 0.519980 0.592138 0.052 Uiso 1 1 calc R U . . .
H60B H 0.869386 0.446683 0.586775 0.052 Uiso 1 1 calc R U . . .
C86 C 0.9980(3) 0.34985(19) 0.72850(15) 0.0426(8) Uani 1 1 d . . . . .
H86 H 0.980110 0.302080 0.735677 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5514(3) 1.01938(17) 0.90700(15) 0.0418(8) Uani 1 1 d . . . . .
H11A H 0.544946 0.981444 0.886020 0.063 Uiso 1 1 calc R U . . .
H11B H 0.605063 0.997789 0.942716 0.063 Uiso 1 1 calc R U . . .
H11C H 0.590470 1.057124 0.881896 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3798(3) 1.00726(17) 0.67819(15) 0.0445(9) Uani 1 1 d . . . . .
H3A H 0.440024 0.960330 0.688176 0.067 Uiso 1 1 calc R U . . .
H3B H 0.412966 1.039969 0.645753 0.067 Uiso 1 1 calc R U . . .
H3C H 0.295896 0.999695 0.666502 0.067 Uiso 1 1 calc R U . . .
C28 C -0.1741(3) 0.97832(18) 0.66924(16) 0.0472(9) Uani 1 1 d . . . . .
H28 H -0.206986 0.954906 0.704751 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8347(3) 0.7026(2) 0.72180(17) 0.0493(9) Uani 1 1 d . . . . .
H46 H 0.909367 0.677085 0.707237 0.059 Uiso 1 1 calc R U . . .
C23 C -0.1274(3) 0.9575(2) 0.86534(16) 0.0477(9) Uani 1 1 d . . . . .
H23 H -0.154398 0.990485 0.889797 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1524(3) 0.8883(2) 0.88025(16) 0.0485(9) Uani 1 1 d . . . . .
H24 H -0.196753 0.873219 0.914887 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5005(3) 1.04980(18) 0.74825(16) 0.0462(9) Uani 1 1 d . . . . .
H5A H 0.493632 1.079591 0.777395 0.069 Uiso 1 1 calc R U . . .
H5B H 0.540809 1.073602 0.713339 0.069 Uiso 1 1 calc R U . . .
H5C H 0.553167 1.001619 0.764698 0.069 Uiso 1 1 calc R U . . .
C6 C 0.1607(3) 1.12792(17) 0.88531(16) 0.0439(9) Uani 1 1 d . . . . .
H6 H 0.172882 1.169597 0.902240 0.053 Uiso 1 1 calc R U . . .
C22 C -0.0627(3) 0.97960(19) 0.81443(15) 0.0425(9) Uani 1 1 d . . . . .
H22 H -0.046355 1.027738 0.804488 0.051 Uiso 1 1 calc R U . . .
C47 C 0.7876(3) 0.7752(2) 0.69667(17) 0.0515(10) Uani 1 1 d . . . . .
H47 H 0.830934 0.800059 0.665168 0.062 Uiso 1 1 calc R U . . .
C54 C 0.5236(3) 0.29823(19) 0.60569(15) 0.0480(9) Uani 1 1 d . . . . .
H54 H 0.576328 0.333121 0.584212 0.058 Uiso 1 1 calc R U . . .
C89 C 1.0499(3) 0.4885(2) 0.70589(16) 0.0510(10) Uani 1 1 d . . . . .
H89 H 1.067997 0.536253 0.698195 0.061 Uiso 1 1 calc R U . . .
C76 C 0.4046(3) 0.5293(2) 0.66019(15) 0.0477(9) Uani 1 1 d . . . . .
H76 H 0.345499 0.497141 0.667065 0.057 Uiso 1 1 calc R U . . .
C32 C -0.0038(3) 1.0217(2) 0.61570(16) 0.0519(10) Uani 1 1 d . . . . .
H32 H 0.082749 1.028561 0.613958 0.062 Uiso 1 1 calc R U . . .
C57 C 0.7660(3) 0.20711(19) 0.65008(16) 0.0490(9) Uani 1 1 d . . . . .
H57 H 0.749137 0.169405 0.629499 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2321(3) 0.8696(2) 1.01436(15) 0.0485(9) Uani 1 1 d . . . . .
H13A H 0.323227 0.846355 1.015574 0.073 Uiso 1 1 calc R U . . .
H13B H 0.189118 0.843415 1.047201 0.073 Uiso 1 1 calc R U . . .
H13C H 0.224780 0.920369 1.017245 0.073 Uiso 1 1 calc R U . . .
C79 C 0.5771(4) 0.62285(19) 0.63830(17) 0.0538(10) Uani 1 1 d . . . . .
H79 H 0.636599 0.654786 0.631173 0.065 Uiso 1 1 calc R U . . .
C88 C 1.0884(3) 0.4442(2) 0.66758(16) 0.0531(10) Uani 1 1 d . . . . .
H88 H 1.133065 0.461272 0.633535 0.064 Uiso 1 1 calc R U . . .
C8 C 0.1086(3) 1.0747(2) 0.93466(17) 0.0525(10) Uani 1 1 d . . . . .
H8A H 0.085846 1.035249 0.919256 0.079 Uiso 1 1 calc R U . . .
H8B H 0.031963 1.100727 0.950220 0.079 Uiso 1 1 calc R U . . .
H8C H 0.174636 1.054280 0.965998 0.079 Uiso 1 1 calc R U . . .
C82 C 0.8017(3) 0.5820(2) 0.94052(17) 0.0540(10) Uani 1 1 d . . . . .
H82A H 0.797169 0.605636 0.973579 0.081 Uiso 1 1 calc R U . . .
H82B H 0.801603 0.618573 0.903841 0.081 Uiso 1 1 calc R U . . .
H82C H 0.880973 0.544986 0.944387 0.081 Uiso 1 1 calc R U . . .
C25 C -0.1128(3) 0.8409(2) 0.84478(17) 0.0505(10) Uani 1 1 d . . . . .
H25 H -0.130329 0.793063 0.854862 0.061 Uiso 1 1 calc R U . . .
C29 C -0.2545(3) 1.0042(2) 0.61967(17) 0.0553(10) Uani 1 1 d . . . . .
H29 H -0.341263 0.997795 0.621445 0.066 Uiso 1 1 calc R U . . .
C87 C 1.0620(3) 0.3753(2) 0.67882(16) 0.0528(10) Uani 1 1 d . . . . .
H87 H 1.087820 0.344908 0.652275 0.063 Uiso 1 1 calc R U . . .
C30 C -0.2092(3) 1.0391(2) 0.56789(17) 0.0581(11) Uani 1 1 d . . . . .
H30 H -0.264231 1.056923 0.533925 0.070 Uiso 1 1 calc R U . . .
C34 C 0.1298(3) 0.7277(2) 0.62249(19) 0.0656(12) Uani 1 1 d . . . . .
H34A H 0.115389 0.699490 0.661534 0.098 Uiso 1 1 calc R U . . .
H34B H 0.136151 0.696438 0.594420 0.098 Uiso 1 1 calc R U . . .
H34C H 0.057715 0.768970 0.610653 0.098 Uiso 1 1 calc R U . . .
C78 C 0.5108(4) 0.6118(2) 0.59227(18) 0.0654(12) Uani 1 1 d . . . . .
H78 H 0.524254 0.635871 0.553289 0.078 Uiso 1 1 calc R U . . .
C55 C 0.5075(4) 0.2445(2) 0.56855(17) 0.0670(12) Uani 1 1 d . . . . .
H55A H 0.592350 0.220308 0.558682 0.100 Uiso 1 1 calc R U . . .
H55B H 0.458006 0.270753 0.532499 0.100 Uiso 1 1 calc R U . . .
H55C H 0.461653 0.207847 0.590655 0.100 Uiso 1 1 calc R U . . .
C31 C -0.0835(4) 1.0477(2) 0.56608(17) 0.0601(11) Uani 1 1 d . . . . .
H31 H -0.051120 1.071510 0.530613 0.072 Uiso 1 1 calc R U . . .
C77 C 0.4238(4) 0.5650(2) 0.60314(17) 0.0659(12) Uani 1 1 d . . . . .
H77 H 0.377334 0.557302 0.571482 0.079 Uiso 1 1 calc R U . . .
C59 C 0.8542(4) 0.1660(2) 0.70365(18) 0.0634(11) Uani 1 1 d . . . . .
H59A H 0.872487 0.200761 0.725733 0.095 Uiso 1 1 calc R U . . .
H59B H 0.934967 0.140959 0.690548 0.095 Uiso 1 1 calc R U . . .
H59C H 0.811205 0.130161 0.728771 0.095 Uiso 1 1 calc R U . . .
C7 C 0.0620(3) 1.1601(2) 0.83507(18) 0.0594(11) Uani 1 1 d . . . . .
H7A H 0.093985 1.197783 0.806374 0.089 Uiso 1 1 calc R U . . .
H7B H -0.019160 1.181803 0.850221 0.089 Uiso 1 1 calc R U . . .
H7C H 0.047553 1.121563 0.816254 0.089 Uiso 1 1 calc R U . . .
C61 C 0.7108(4) 0.4720(2) 0.53163(16) 0.0628(11) Uani 1 1 d . . . . .
H61A H 0.755635 0.497642 0.499193 0.094 Uiso 1 1 calc R U . . .
H61B H 0.621452 0.497910 0.531233 0.094 Uiso 1 1 calc R U . . .
H61C H 0.712166 0.422276 0.527295 0.094 Uiso 1 1 calc R U . . .
C83 C 0.6814(4) 0.4906(2) 0.99831(15) 0.0595(11) Uani 1 1 d . . . . .
H83A H 0.761754 0.454224 1.004621 0.089 Uiso 1 1 calc R U . . .
H83B H 0.608625 0.466240 0.997146 0.089 Uiso 1 1 calc R U . . .
H83C H 0.671448 0.516019 1.030377 0.089 Uiso 1 1 calc R U . . .
C58 C 0.8370(4) 0.2569(2) 0.60764(18) 0.0656(11) Uani 1 1 d . . . . .
H58A H 0.781881 0.280941 0.572748 0.098 Uiso 1 1 calc R U . . .
H58B H 0.915990 0.228130 0.596270 0.098 Uiso 1 1 calc R U . . .
H58C H 0.858864 0.293849 0.626481 0.098 Uiso 1 1 calc R U . . .
C56 C 0.3938(4) 0.3405(2) 0.61782(18) 0.0750(14) Uani 1 1 d . . . . .
H56A H 0.341234 0.306525 0.638285 0.113 Uiso 1 1 calc R U . . .
H56B H 0.350222 0.368436 0.580739 0.113 Uiso 1 1 calc R U . . .
H56C H 0.405995 0.374030 0.642272 0.113 Uiso 1 1 calc R U . . .
C35 C 0.2805(5) 0.7980(3) 0.56310(18) 0.0824(14) Uani 1 1 d . . . . .
H35A H 0.209304 0.839487 0.549924 0.124 Uiso 1 1 calc R U . . .
H35B H 0.288374 0.765893 0.535659 0.124 Uiso 1 1 calc R U . . .
H35C H 0.360719 0.815793 0.564664 0.124 Uiso 1 1 calc R U . . .
C99 C 1.1468(5) 0.2564(3) 0.4980(3) 0.110(2) Uani 1 1 d . . . . .
H99A H 1.063640 0.241171 0.494561 0.132 Uiso 1 1 calc R U . . .
H99B H 1.162576 0.253721 0.539969 0.132 Uiso 1 1 calc R U . . .
C97 C 1.0248(6) 0.3847(3) 0.4865(3) 0.130(2) Uani 1 1 d . . . . .
H97A H 1.011068 0.432405 0.459012 0.195 Uiso 1 1 calc R U . . .
H97B H 1.047511 0.390122 0.525469 0.195 Uiso 1 1 calc R U . . .
H97C H 0.945858 0.364995 0.488448 0.195 Uiso 1 1 calc R U . . .
C98 C 1.1308(6) 0.3343(4) 0.4665(3) 0.125(2) Uani 1 1 d . . . . .
H98A H 1.212391 0.350805 0.470720 0.150 Uiso 1 1 calc R U . . .
H98B H 1.115732 0.337754 0.424277 0.150 Uiso 1 1 calc R U . . .
C100 C 1.2494(7) 0.2011(4) 0.4800(3) 0.147(3) Uani 1 1 d . . . . .
H10D H 1.332620 0.216597 0.482392 0.176 Uiso 1 1 calc R U . . .
H10E H 1.232357 0.202186 0.438395 0.176 Uiso 1 1 calc R U . . .
C101 C 1.2645(7) 0.1237(4) 0.5140(4) 0.163(3) Uani 1 1 d . . . . .
H10F H 1.192506 0.101982 0.504090 0.195 Uiso 1 1 calc R U . . .
H10G H 1.264453 0.121602 0.556554 0.195 Uiso 1 1 calc R U . . .
C102 C 1.3910(9) 0.0823(5) 0.4979(5) 0.227(5) Uani 1 1 d . . . . .
H10H H 1.397538 0.093403 0.455194 0.340 Uiso 1 1 calc R U . . .
H10I H 1.395324 0.029879 0.512407 0.340 Uiso 1 1 calc R U . . .
H10J H 1.462162 0.096920 0.515507 0.340 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
P1 N2 1.708(3) . ?
P1 C9 1.849(3) . ?
P1 C6 1.852(4) . ?
P2 N4 1.711(3) . ?
P2 C54 1.850(3) . ?
P2 C57 1.866(4) . ?
Mg1 N1 2.061(3) . ?
Mg1 N2 2.075(3) . ?
Mg1 C1 2.509(3) . ?
Mg1 C12 2.092(3) . ?
Mg2 N3 2.074(3) . ?
Mg2 N4 2.079(3) . ?
Mg2 C49 2.512(3) . ?
Mg2 C60 2.094(3) . ?
N3 C62 1.413(4) . ?
N3 C49 1.334(4) . ?
N1 C14 1.416(4) . ?
N1 C1 1.346(4) . ?
N2 C1 1.350(4) . ?
N4 C49 1.353(4) . ?
C63 C62 1.413(4) . ?
C63 C84 1.522(4) . ?
C63 C64 1.387(4) . ?
C69 C68 1.524(4) . ?
C69 C74 1.381(4) . ?
C69 C70 1.394(4) . ?
C67 C62 1.400(4) . ?
C67 C66 1.385(4) . ?
C67 C68 1.524(4) . ?
C15 C16 1.380(4) . ?
C15 C14 1.410(4) . ?
C15 C36 1.527(4) . ?
C66 H66 0.9500 . ?
C66 C65 1.390(4) . ?
C49 C50 1.550(4) . ?
C65 C64 1.397(4) . ?
C65 C81 1.515(4) . ?
C68 H68 1.0000 . ?
C68 C75 1.520(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(4) . ?
C14 C19 1.404(4) . ?
C91 C84 1.536(4) . ?
C91 C96 1.382(4) . ?
C91 C92 1.395(4) . ?
C84 H84 1.0000 . ?
C84 C85 1.522(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.530(4) . ?
C36 C43 1.516(4) . ?
C64 H64 0.9500 . ?
C17 C18 1.388(4) . ?
C17 C33 1.511(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(4) . ?
C19 C20 1.523(4) . ?
C75 C80 1.397(4) . ?
C75 C76 1.385(4) . ?
C42 H42 0.9500 . ?
C42 C37 1.387(4) . ?
C42 C41 1.398(4) . ?
C21 C20 1.523(4) . ?
C21 C26 1.387(4) . ?
C21 C22 1.391(5) . ?
C94 H94 0.9500 . ?
C94 C93 1.375(4) . ?
C94 C95 1.368(4) . ?
C37 C38 1.393(4) . ?
C43 C44 1.383(4) . ?
C43 C48 1.395(4) . ?
C27 C20 1.537(4) . ?
C27 C28 1.371(4) . ?
C27 C32 1.387(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.392(4) . ?
C50 C51 1.528(4) . ?
C50 C53 1.548(4) . ?
C50 C52 1.542(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C85 C90 1.389(4) . ?
C85 C86 1.396(4) . ?
C1 C2 1.554(4) . ?
C96 H96 0.9500 . ?
C96 C95 1.383(4) . ?
C20 H20 1.0000 . ?
C93 H93 0.9500 . ?
C93 C92 1.387(4) . ?
C81 H81 1.0000 . ?
C81 C82 1.531(4) . ?
C81 C83 1.533(5) . ?
C95 H95 0.9500 . ?
C92 H92 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(5) . ?
C33 H33 1.0000 . ?
C33 C34 1.519(5) . ?
C33 C35 1.524(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.375(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.535(4) . ?
C9 C11 1.535(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(5) . ?
C90 H90 0.9500 . ?
C90 C89 1.393(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.541(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(4) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C71 H71 0.9500 . ?
C71 C72 1.391(5) . ?
C41 H41 0.9500 . ?
C73 H73 0.9500 . ?
C73 C72 1.376(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.397(5) . ?
C2 C4 1.541(4) . ?
C2 C3 1.528(5) . ?
C2 C5 1.543(4) . ?
C72 H72 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.372(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.520(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.387(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C23 C22 1.394(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.372(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C8 1.536(5) . ?
C6 C7 1.522(5) . ?
C22 H22 0.9500 . ?
C47 H47 0.9500 . ?
C54 H54 1.0000 . ?
C54 C55 1.528(5) . ?
C54 C56 1.516(5) . ?
C89 H89 0.9500 . ?
C89 C88 1.379(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.391(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(5) . ?
C57 H57 1.0000 . ?
C57 C59 1.539(5) . ?
C57 C58 1.517(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C78 1.373(6) . ?
C88 H88 0.9500 . ?
C88 C87 1.371(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C25 H25 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.378(5) . ?
C87 H87 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.373(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C77 1.390(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C31 H31 0.9500 . ?
C77 H77 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.490(7) . ?
C99 C100 1.493(8) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.481(8) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C100 H10D 0.9900 . ?
C100 H10E 0.9900 . ?
C100 C101 1.500(9) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
C101 C102 1.511(10) . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?

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 P1 C9 99.48(13) . . ?
N2 P1 C6 101.19(14) . . ?
C9 P1 C6 101.07(15) . . ?
N4 P2 C54 99.66(14) . . ?
N4 P2 C57 102.22(14) . . ?
C54 P2 C57 101.19(17) . . ?
N1 Mg1 N2 64.94(10) . . ?
N1 Mg1 C1 32.41(10) . . ?
N1 Mg1 C12 153.33(13) . . ?
N2 Mg1 C1 32.55(10) . . ?
N2 Mg1 C12 141.73(13) . . ?
C12 Mg1 C1 174.19(13) . . ?
N3 Mg2 N4 64.62(10) . . ?
N3 Mg2 C49 32.05(9) . . ?
N3 Mg2 C60 156.81(13) . . ?
N4 Mg2 C49 32.58(9) . . ?
N4 Mg2 C60 138.57(13) . . ?
C60 Mg2 C49 171.12(13) . . ?
C62 N3 Mg2 136.77(19) . . ?
C49 N3 Mg2 92.38(19) . . ?
C49 N3 C62 130.8(3) . . ?
C14 N1 Mg1 137.10(19) . . ?
C1 N1 Mg1 92.4(2) . . ?
C1 N1 C14 130.5(3) . . ?
P1 N2 Mg1 138.93(17) . . ?
C1 N2 P1 129.4(2) . . ?
C1 N2 Mg1 91.68(18) . . ?
P2 N4 Mg2 138.69(16) . . ?
C49 N4 P2 129.6(2) . . ?
C49 N4 Mg2 91.61(18) . . ?
C62 C63 C84 118.9(3) . . ?
C64 C63 C62 118.8(3) . . ?
C64 C63 C84 122.2(2) . . ?
C74 C69 C68 123.0(3) . . ?
C74 C69 C70 117.8(3) . . ?
C70 C69 C68 119.2(3) . . ?
C62 C67 C68 118.1(3) . . ?
C66 C67 C62 119.1(2) . . ?
C66 C67 C68 122.8(3) . . ?
C63 C62 N3 119.0(3) . . ?
C67 C62 N3 120.8(2) . . ?
C67 C62 C63 119.9(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C36 122.6(3) . . ?
C14 C15 C36 118.4(3) . . ?
C67 C66 H66 118.8 . . ?
C67 C66 C65 122.4(3) . . ?
C65 C66 H66 118.8 . . ?
N3 C49 Mg2 55.57(15) . . ?
N3 C49 N4 111.3(3) . . ?
N3 C49 C50 125.4(3) . . ?
N4 C49 Mg2 55.81(15) . . ?
N4 C49 C50 123.2(3) . . ?
C50 C49 Mg2 177.32(19) . . ?
C66 C65 C64 117.6(3) . . ?
C66 C65 C81 121.4(3) . . ?
C64 C65 C81 120.9(2) . . ?
C69 C68 C67 113.3(2) . . ?
C69 C68 H68 106.3 . . ?
C67 C68 H68 106.3 . . ?
C75 C68 C69 112.4(2) . . ?
C75 C68 C67 111.6(2) . . ?
C75 C68 H68 106.3 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C15 C14 N1 120.0(2) . . ?
C19 C14 N1 119.4(3) . . ?
C19 C14 C15 120.1(3) . . ?
C96 C91 C84 119.6(3) . . ?
C96 C91 C92 117.6(3) . . ?
C92 C91 C84 122.8(3) . . ?
C63 C84 C91 112.6(2) . . ?
C63 C84 H84 106.6 . . ?
C63 C84 C85 110.7(2) . . ?
C91 C84 H84 106.6 . . ?
C85 C84 C91 113.2(2) . . ?
C85 C84 H84 106.6 . . ?
C15 C36 H36 106.7 . . ?
C15 C36 C37 111.2(2) . . ?
C37 C36 H36 106.7 . . ?
C43 C36 C15 113.0(3) . . ?
C43 C36 H36 106.7 . . ?
C43 C36 C37 112.0(2) . . ?
C63 C64 C65 122.1(3) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C16 C17 C33 120.7(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C33 121.7(3) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C20 118.8(3) . . ?
C18 C19 C14 118.6(3) . . ?
C18 C19 C20 122.6(3) . . ?
C80 C75 C68 122.0(3) . . ?
C76 C75 C68 119.9(3) . . ?
C76 C75 C80 118.1(3) . . ?
C37 C42 H42 119.8 . . ?
C37 C42 C41 120.5(3) . . ?
C41 C42 H42 119.8 . . ?
C26 C21 C20 122.1(3) . . ?
C26 C21 C22 117.7(3) . . ?
C22 C21 C20 120.1(3) . . ?
C93 C94 H94 120.3 . . ?
C95 C94 H94 120.3 . . ?
C95 C94 C93 119.4(3) . . ?
C42 C37 C36 121.3(3) . . ?
C42 C37 C38 118.2(3) . . ?
C38 C37 C36 120.4(3) . . ?
C44 C43 C36 122.9(3) . . ?
C44 C43 C48 117.7(3) . . ?
C48 C43 C36 119.4(3) . . ?
C28 C27 C20 123.4(3) . . ?
C28 C27 C32 117.9(3) . . ?
C32 C27 C20 118.6(3) . . ?
C69 C74 H74 119.5 . . ?
C69 C74 C73 120.9(3) . . ?
C73 C74 H74 119.5 . . ?
C51 C50 C49 115.4(2) . . ?
C51 C50 C53 106.8(3) . . ?
C51 C50 C52 106.6(2) . . ?
C53 C50 C49 108.5(2) . . ?
C52 C50 C49 109.5(3) . . ?
C52 C50 C53 109.9(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C90 C85 C84 121.7(3) . . ?
C90 C85 C86 118.0(3) . . ?
C86 C85 C84 120.3(3) . . ?
N1 C1 Mg1 55.19(16) . . ?
N1 C1 N2 110.9(3) . . ?
N1 C1 C2 125.2(3) . . ?
N2 C1 Mg1 55.78(16) . . ?
N2 C1 C2 123.8(3) . . ?
C2 C1 Mg1 177.5(2) . . ?
C91 C96 H96 119.2 . . ?
C91 C96 C95 121.7(3) . . ?
C95 C96 H96 119.2 . . ?
C19 C20 C27 112.8(3) . . ?
C19 C20 H20 106.6 . . ?
C21 C20 C19 110.9(2) . . ?
C21 C20 C27 112.9(2) . . ?
C21 C20 H20 106.6 . . ?
C27 C20 H20 106.6 . . ?
C94 C93 H93 119.6 . . ?
C94 C93 C92 120.8(3) . . ?
C92 C93 H93 119.6 . . ?
C65 C81 H81 107.7 . . ?
C65 C81 C82 113.5(3) . . ?
C65 C81 C83 110.2(3) . . ?
C82 C81 H81 107.7 . . ?
C82 C81 C83 109.9(3) . . ?
C83 C81 H81 107.7 . . ?
C94 C95 C96 120.1(3) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.4(3) . . ?
C93 C92 H92 119.8 . . ?
C75 C80 H80 119.5 . . ?
C79 C80 C75 121.1(3) . . ?
C79 C80 H80 119.5 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(3) . . ?
C45 C44 H44 119.7 . . ?
C17 C33 H33 107.3 . . ?
C17 C33 C34 114.0(3) . . ?
C17 C33 C35 110.3(3) . . ?
C34 C33 H33 107.3 . . ?
C34 C33 C35 110.4(3) . . ?
C35 C33 H33 107.3 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C69 C70 H70 119.3 . . ?
C71 C70 C69 121.4(3) . . ?
C71 C70 H70 119.3 . . ?
P1 C9 H9 109.2 . . ?
C10 C9 P1 109.1(2) . . ?
C10 C9 H9 109.2 . . ?
C10 C9 C11 111.3(2) . . ?
C11 C9 P1 108.8(2) . . ?
C11 C9 H9 109.2 . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C85 C90 H90 119.6 . . ?
C85 C90 C89 120.8(3) . . ?
C89 C90 H90 119.6 . . ?
Mg1 C12 H12A 107.2 . . ?
Mg1 C12 H12B 107.2 . . ?
H12A C12 H12B 106.9 . . ?
C13 C12 Mg1 120.3(2) . . ?
C13 C12 H12A 107.2 . . ?
C13 C12 H12B 107.2 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C70 C71 H71 119.8 . . ?
C70 C71 C72 120.4(3) . . ?
C72 C71 H71 119.8 . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C74 C73 H73 119.7 . . ?
C72 C73 C74 120.7(3) . . ?
C72 C73 H73 119.7 . . ?
C21 C26 H26 119.6 . . ?
C21 C26 C25 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C4 C2 C1 109.8(3) . . ?
C4 C2 C5 109.9(3) . . ?
C3 C2 C1 115.6(3) . . ?
C3 C2 C4 106.8(3) . . ?
C3 C2 C5 106.7(3) . . ?
C5 C2 C1 108.1(2) . . ?
C71 C72 H72 120.6 . . ?
C73 C72 C71 118.7(3) . . ?
C73 C72 H72 120.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C43 C48 H48 119.2 . . ?
C47 C48 C43 121.7(3) . . ?
C47 C48 H48 119.2 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Mg2 C60 H60A 107.3 . . ?
Mg2 C60 H60B 107.3 . . ?
H60A C60 H60B 106.9 . . ?
C61 C60 Mg2 120.0(2) . . ?
C61 C60 H60A 107.3 . . ?
C61 C60 H60B 107.3 . . ?
C85 C86 H86 119.5 . . ?
C87 C86 C85 120.9(3) . . ?
C87 C86 H86 119.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.2(3) . . ?
C29 C28 H28 119.4 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.2 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C6 H6 106.0 . . ?
C8 C6 P1 117.8(2) . . ?
C8 C6 H6 106.0 . . ?
C7 C6 P1 109.0(3) . . ?
C7 C6 H6 106.0 . . ?
C7 C6 C8 111.3(3) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
P2 C54 H54 109.1 . . ?
C55 C54 P2 109.4(3) . . ?
C55 C54 H54 109.1 . . ?
C56 C54 P2 109.3(3) . . ?
C56 C54 H54 109.1 . . ?
C56 C54 C55 110.6(3) . . ?
C90 C89 H89 119.9 . . ?
C88 C89 C90 120.1(4) . . ?
C88 C89 H89 119.9 . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 120.9(4) . . ?
C77 C76 H76 119.5 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.1(3) . . ?
C31 C32 H32 119.4 . . ?
P2 C57 H57 106.4 . . ?
C59 C57 P2 108.9(3) . . ?
C59 C57 H57 106.4 . . ?
C58 C57 P2 118.1(3) . . ?
C58 C57 H57 106.4 . . ?
C58 C57 C59 109.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C80 C79 H79 119.9 . . ?
C78 C79 C80 120.1(4) . . ?
C78 C79 H79 119.9 . . ?
C89 C88 H88 120.1 . . ?
C87 C88 C89 119.7(4) . . ?
C87 C88 H88 120.1 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C86 C87 H87 119.8 . . ?
C88 C87 C86 120.4(4) . . ?
C88 C87 H87 119.8 . . ?
C29 C30 H30 120.5 . . ?
C31 C30 C29 119.0(3) . . ?
C31 C30 H30 120.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C79 C78 H78 120.2 . . ?
C79 C78 C77 119.5(4) . . ?
C77 C78 H78 120.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.3(4) . . ?
C78 C77 H77 119.9 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
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 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H99A C99 H99B 107.0 . . ?
C98 C99 H99A 107.5 . . ?
C98 C99 H99B 107.5 . . ?
C98 C99 C100 119.2(6) . . ?
C100 C99 H99A 107.5 . . ?
C100 C99 H99B 107.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C99 C98 H98A 108.5 . . ?
C99 C98 H98B 108.5 . . ?
C97 C98 C99 115.2(6) . . ?
C97 C98 H98A 108.5 . . ?
C97 C98 H98B 108.5 . . ?
H98A C98 H98B 107.5 . . ?
C99 C100 H10D 108.0 . . ?
C99 C100 H10E 108.0 . . ?
C99 C100 C101 117.4(7) . . ?
H10D C100 H10E 107.2 . . ?
C101 C100 H10D 108.0 . . ?
C101 C100 H10E 108.0 . . ?
C100 C101 H10F 110.2 . . ?
C100 C101 H10G 110.2 . . ?
C100 C101 C102 107.4(8) . . ?
H10F C101 H10G 108.5 . . ?
C102 C101 H10F 110.2 . . ?
C102 C101 H10G 110.2 . . ?
C101 C102 H10H 109.5 . . ?
C101 C102 H10I 109.5 . . ?
C101 C102 H10J 109.5 . . ?
H10H C102 H10I 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?

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
P1 N2 C1 Mg1 178.2(3) . . . . ?
P1 N2 C1 N1 -179.8(2) . . . . ?
P1 N2 C1 C2 1.1(4) . . . . ?
P2 N4 C49 Mg2 -176.4(3) . . . . ?
P2 N4 C49 N3 -178.6(2) . . . . ?
P2 N4 C49 C50 0.6(4) . . . . ?
Mg1 N1 C14 C15 -85.0(4) . . . . ?
Mg1 N1 C14 C19 87.0(3) . . . . ?
Mg1 N1 C1 N2 -2.1(2) . . . . ?
Mg1 N1 C1 C2 177.0(2) . . . . ?
Mg1 N2 C1 N1 2.1(2) . . . . ?
Mg1 N2 C1 C2 -177.0(2) . . . . ?
Mg2 N3 C62 C63 -86.4(3) . . . . ?
Mg2 N3 C62 C67 87.0(3) . . . . ?
Mg2 N3 C49 N4 2.3(2) . . . . ?
Mg2 N3 C49 C50 -177.0(2) . . . . ?
Mg2 N4 C49 N3 -2.3(2) . . . . ?
Mg2 N4 C49 C50 177.0(2) . . . . ?
N3 C49 C50 C51 -3.6(4) . . . . ?
N3 C49 C50 C53 116.1(3) . . . . ?
N3 C49 C50 C52 -124.0(3) . . . . ?
N1 C14 C19 C18 -174.7(3) . . . . ?
N1 C14 C19 C20 2.7(4) . . . . ?
N1 C1 C2 C4 121.3(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N1 C1 C2 C5 -118.9(3) . . . . ?
N2 P1 C9 C10 -164.5(2) . . . . ?
N2 P1 C9 C11 74.0(2) . . . . ?
N2 P1 C6 C8 53.8(3) . . . . ?
N2 P1 C6 C7 -74.2(3) . . . . ?
N2 C1 C2 C4 -59.8(4) . . . . ?
N2 C1 C2 C3 179.4(3) . . . . ?
N2 C1 C2 C5 60.1(4) . . . . ?
N4 P2 C54 C55 167.5(3) . . . . ?
N4 P2 C54 C56 -71.2(3) . . . . ?
N4 P2 C57 C59 73.9(3) . . . . ?
N4 P2 C57 C58 -52.4(3) . . . . ?
N4 C49 C50 C51 177.2(3) . . . . ?
N4 C49 C50 C53 -63.1(3) . . . . ?
N4 C49 C50 C52 56.9(3) . . . . ?
C63 C84 C85 C90 45.0(4) . . . . ?
C63 C84 C85 C86 -137.0(3) . . . . ?
C69 C68 C75 C80 96.8(3) . . . . ?
C69 C68 C75 C76 -81.3(4) . . . . ?
C69 C74 C73 C72 -0.3(5) . . . . ?
C69 C70 C71 C72 -0.4(5) . . . . ?
C67 C66 C65 C64 0.9(4) . . . . ?
C67 C66 C65 C81 -175.5(3) . . . . ?
C67 C68 C75 C80 -31.8(4) . . . . ?
C67 C68 C75 C76 150.1(3) . . . . ?
C62 N3 C49 Mg2 179.7(3) . . . . ?
C62 N3 C49 N4 -178.1(3) . . . . ?
C62 N3 C49 C50 2.7(4) . . . . ?
C62 C63 C84 C91 -158.3(3) . . . . ?
C62 C63 C84 C85 73.8(3) . . . . ?
C62 C63 C64 C65 0.1(4) . . . . ?
C62 C67 C66 C65 1.9(4) . . . . ?
C62 C67 C68 C69 161.4(3) . . . . ?
C62 C67 C68 C75 -70.6(3) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C15 C16 C17 C33 177.2(3) . . . . ?
C15 C14 C19 C18 -2.8(4) . . . . ?
C15 C14 C19 C20 174.7(3) . . . . ?
C15 C36 C37 C42 34.8(4) . . . . ?
C15 C36 C37 C38 -149.3(3) . . . . ?
C15 C36 C43 C44 -106.2(3) . . . . ?
C15 C36 C43 C48 73.3(3) . . . . ?
C66 C67 C62 N3 -177.0(3) . . . . ?
C66 C67 C62 C63 -3.7(4) . . . . ?
C66 C67 C68 C69 -18.0(4) . . . . ?
C66 C67 C68 C75 110.1(3) . . . . ?
C66 C65 C64 C63 -1.9(4) . . . . ?
C66 C65 C81 C82 -129.2(3) . . . . ?
C66 C65 C81 C83 107.0(3) . . . . ?
C49 N3 C62 C63 94.1(4) . . . . ?
C49 N3 C62 C67 -92.5(4) . . . . ?
C68 C69 C74 C73 179.5(3) . . . . ?
C68 C69 C70 C71 -179.2(3) . . . . ?
C68 C67 C62 N3 3.6(4) . . . . ?
C68 C67 C62 C63 176.9(2) . . . . ?
C68 C67 C66 C65 -178.8(3) . . . . ?
C68 C75 C80 C79 -178.2(3) . . . . ?
C68 C75 C76 C77 177.9(3) . . . . ?
C16 C15 C14 N1 175.0(3) . . . . ?
C16 C15 C14 C19 3.1(4) . . . . ?
C16 C15 C36 C37 -104.7(3) . . . . ?
C16 C15 C36 C43 22.2(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C16 C17 C33 C34 135.9(3) . . . . ?
C16 C17 C33 C35 -99.2(4) . . . . ?
C14 N1 C1 Mg1 178.5(3) . . . . ?
C14 N1 C1 N2 176.4(3) . . . . ?
C14 N1 C1 C2 -4.5(5) . . . . ?
C14 C15 C16 C17 -1.4(4) . . . . ?
C14 C15 C36 C37 72.8(3) . . . . ?
C14 C15 C36 C43 -160.2(3) . . . . ?
C14 C19 C20 C21 -75.2(3) . . . . ?
C14 C19 C20 C27 157.0(3) . . . . ?
C91 C84 C85 C90 -82.5(3) . . . . ?
C91 C84 C85 C86 95.4(3) . . . . ?
C91 C96 C95 C94 0.0(5) . . . . ?
C84 C63 C62 N3 -3.0(4) . . . . ?
C84 C63 C62 C67 -176.4(3) . . . . ?
C84 C63 C64 C65 179.2(3) . . . . ?
C84 C91 C96 C95 -178.5(3) . . . . ?
C84 C91 C92 C93 178.6(3) . . . . ?
C84 C85 C90 C89 176.3(3) . . . . ?
C84 C85 C86 C87 -176.8(3) . . . . ?
C36 C15 C16 C17 176.1(3) . . . . ?
C36 C15 C14 N1 -2.6(4) . . . . ?
C36 C15 C14 C19 -174.5(3) . . . . ?
C36 C37 C38 C39 -174.2(3) . . . . ?
C36 C43 C44 C45 179.1(3) . . . . ?
C36 C43 C48 C47 180.0(3) . . . . ?
C64 C63 C62 N3 176.2(3) . . . . ?
C64 C63 C62 C67 2.7(4) . . . . ?
C64 C63 C84 C91 22.5(4) . . . . ?
C64 C63 C84 C85 -105.4(3) . . . . ?
C64 C65 C81 C82 54.5(4) . . . . ?
C64 C65 C81 C83 -69.3(4) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C17 C18 C19 C20 -176.7(3) . . . . ?
C18 C17 C33 C34 -46.4(4) . . . . ?
C18 C17 C33 C35 78.6(4) . . . . ?
C18 C19 C20 C21 102.1(3) . . . . ?
C18 C19 C20 C27 -25.7(4) . . . . ?
C75 C80 C79 C78 0.1(5) . . . . ?
C75 C76 C77 C78 0.5(6) . . . . ?
C42 C37 C38 C39 1.9(4) . . . . ?
C21 C26 C25 C24 -0.8(5) . . . . ?
C94 C93 C92 C91 -0.2(5) . . . . ?
C37 C36 C43 C44 20.3(4) . . . . ?
C37 C36 C43 C48 -160.2(3) . . . . ?
C37 C42 C41 C40 0.7(5) . . . . ?
C37 C38 C39 C40 -1.2(5) . . . . ?
C43 C36 C37 C42 -92.7(3) . . . . ?
C43 C36 C37 C38 83.2(3) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C43 C48 C47 C46 1.4(5) . . . . ?
C27 C28 C29 C30 -0.8(6) . . . . ?
C27 C32 C31 C30 0.8(6) . . . . ?
C74 C69 C68 C67 105.6(3) . . . . ?
C74 C69 C68 C75 -22.1(4) . . . . ?
C74 C69 C70 C71 0.1(5) . . . . ?
C74 C73 C72 C71 -0.1(5) . . . . ?
C85 C90 C89 C88 1.1(5) . . . . ?
C85 C86 C87 C88 -0.2(5) . . . . ?
C1 N1 C14 C15 97.2(4) . . . . ?
C1 N1 C14 C19 -90.8(4) . . . . ?
C96 C91 C84 C63 62.6(4) . . . . ?
C96 C91 C84 C85 -170.9(3) . . . . ?
C96 C91 C92 C93 -1.0(5) . . . . ?
C20 C21 C26 C25 -177.4(3) . . . . ?
C20 C21 C22 C23 178.0(3) . . . . ?
C20 C27 C28 C29 179.6(3) . . . . ?
C20 C27 C32 C31 -179.7(3) . . . . ?
C93 C94 C95 C96 -1.2(5) . . . . ?
C81 C65 C64 C63 174.5(3) . . . . ?
C95 C94 C93 C92 1.3(5) . . . . ?
C92 C91 C84 C63 -117.1(3) . . . . ?
C92 C91 C84 C85 9.4(4) . . . . ?
C92 C91 C96 C95 1.1(5) . . . . ?
C80 C75 C76 C77 -0.3(5) . . . . ?
C80 C79 C78 C77 0.0(6) . . . . ?
C44 C43 C48 C47 -0.6(5) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
C33 C17 C18 C19 -176.8(3) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C70 C69 C68 C67 -75.2(3) . . . . ?
C70 C69 C68 C75 157.1(3) . . . . ?
C70 C69 C74 C73 0.3(4) . . . . ?
C70 C71 C72 C73 0.4(5) . . . . ?
C9 P1 N2 Mg1 49.2(2) . . . . ?
C9 P1 N2 C1 -128.0(3) . . . . ?
C9 P1 C6 C8 -48.3(3) . . . . ?
C9 P1 C6 C7 -176.4(2) . . . . ?
C45 C46 C47 C48 -1.3(5) . . . . ?
C39 C40 C41 C42 0.1(5) . . . . ?
C90 C85 C86 C87 1.3(4) . . . . ?
C90 C89 C88 C87 0.1(5) . . . . ?
C41 C42 C37 C36 174.4(3) . . . . ?
C41 C42 C37 C38 -1.7(4) . . . . ?
C26 C21 C20 C19 -44.3(4) . . . . ?
C26 C21 C20 C27 83.5(3) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
C86 C85 C90 C89 -1.7(4) . . . . ?
C28 C27 C20 C19 118.6(4) . . . . ?
C28 C27 C20 C21 -8.2(5) . . . . ?
C28 C27 C32 C31 -1.3(6) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C23 C22 C21 -0.3(5) . . . . ?
C6 P1 N2 Mg1 -54.2(2) . . . . ?
C6 P1 N2 C1 128.6(3) . . . . ?
C6 P1 C9 C10 -61.0(2) . . . . ?
C6 P1 C9 C11 177.5(2) . . . . ?
C22 C21 C20 C19 137.7(3) . . . . ?
C22 C21 C20 C27 -94.5(3) . . . . ?
C22 C21 C26 C25 0.7(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C54 P2 N4 Mg2 -42.9(3) . . . . ?
C54 P2 N4 C49 131.6(3) . . . . ?
C54 P2 C57 C59 176.5(3) . . . . ?
C54 P2 C57 C58 50.2(3) . . . . ?
C89 C88 C87 C86 -0.5(5) . . . . ?
C76 C75 C80 C79 0.0(5) . . . . ?
C32 C27 C20 C19 -63.1(4) . . . . ?
C32 C27 C20 C21 170.1(3) . . . . ?
C32 C27 C28 C29 1.3(5) . . . . ?
C57 P2 N4 Mg2 60.9(2) . . . . ?
C57 P2 N4 C49 -124.6(3) . . . . ?
C57 P2 C54 C55 62.9(3) . . . . ?
C57 P2 C54 C56 -175.8(3) . . . . ?
C79 C78 C77 C76 -0.4(6) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C99 C100 C101 C102 -166.8(6) . . . . ?
C98 C99 C100 C101 178.3(6) . . . . ?
C100 C99 C98 C97 178.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga20240829xa_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2408332'
loop_
_audit_author_name
_audit_author_address
'Yanping Cai'
;Soochow University
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H116 Mg2 N4 Ni P2, 4(C6 H6)'
_chemical_formula_sum            'C120 H140 Mg2 N4 Ni P2'
_chemical_formula_weight         1807.62
_chemical_melting_point          ?
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'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.2558(11)
_cell_length_b                   15.2714(9)
_cell_length_c                   18.9886(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.001(2)
_cell_angle_gamma                90
_cell_volume                     5136.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      60.599
_cell_measurement_theta_min      3.324
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0867 after correction.
The Ratio of minimum to maximum transmission is 0.7795.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            113318
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.965
_diffrn_reflns_theta_min         3.635
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8774
_reflns_number_total             10130
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         10130
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+1.1484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1551
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C60-C59 = C63-C62 = C62-C61
 1.37 with sigma of 0.02
 C60-C61
 1.38 with sigma of 0.02
 C59-C58 = C58-C63
 1.36 with sigma of 0.02
 C53-C54 = C56-C57 = C57-C52
 1.37 with sigma of 0.02
 C53-C52
 1.38 with sigma of 0.02
 C54-C55 = C55-C56
 1.36 with sigma of 0.02
 C60-C58 = C58-C62 = C63-C61
 2.37 with sigma of 0.04
 C60-C62
 2.38 with sigma of 0.04
 C59-C63
 2.36 with sigma of 0.04
 C53-C55 = C55-C57 = C56-C52
 2.37 with sigma of 0.04
 C53-C57
 2.38 with sigma of 0.04
 C54-C56
 2.36 with sigma of 0.04
 C60-C59 \\sim C59-C58 \\sim C58-C63 \\sim C63-C62 \\sim C62-C61 \\sim C61-C60
 with sigma of 0.02
 C60-C62 \\sim C60-C58 \\sim C62-C58 \\sim C63-C59 \\sim C63-C61 \\sim C61-C59
 with sigma of 0.04
 C53-C54 \\sim C54-C55 \\sim C55-C56 \\sim C56-C57 \\sim C57-C52 \\sim C52-C53
 with sigma of 0.02
 C53-C57 \\sim C53-C55 \\sim C57-C55 \\sim C56-C54 \\sim C56-C52 \\sim C52-C54
 with sigma of 0.04
2. Restrained planarity
 C60, C59, C58, C63, C62, C61
 with sigma of 0.1
 C53, C54, C55, C56, C57, C52
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C60 \\sim C59 \\sim C58 \\sim C63 \\sim C62 \\sim C61: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C52: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C60, C59, C58, C63, C62, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C54, C55, C56, C57, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C46B(0.5) H46B(0.5) C47B(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 C46A(0.5) H46A(0.5) C47A(0.5) H47D(0.5) H47E(0.5) H47F(0.5) C48B(0.5)
 H48A(0.5) H48B(0.5) H48C(0.5) C48A(0.5) H48D(0.5) H48E(0.5) H48F(0.5) C60(0.5)
 H60(0.5) C59(0.5) H59(0.5) C58(0.5) H58(0.5) C63(0.5) H63(0.5) C62(0.5)
 H62(0.5) C61(0.5) H61(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5)
 H55(0.5) C56(0.5) H56(0.5) C57(0.5) H57(0.5) C52(0.5) H52(0.5)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C33(H33), C11(H11), C46B(H46B), C8(H8), C46A(H46A)
6.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C41(H41), C16(H16), C22(H22), C35(H35), C26(H26), C32(H32),
 C36(H36), C23(H23), C45(H45), C37(H37), C39(H39), C42(H42), C31(H31), C25(H25),
  C28(H28), C24(H24), C44(H44), C38(H38), C49(H49), C29(H29), C50(H50),
 C30(H30), C64(H64), C51(H51), C43(H43), C65(H65), C66(H66), C60(H60), C59(H59),
  C58(H58), C63(H63), C62(H62), C61(H61), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C52(H52)
6.c Fitted hexagon refined as free rotating group:
 C60(C59,C58,C63,C62,C61)
6.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C),
 C12(H12A,H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C47B(H47A,H47B,
 H47C), C47A(H47D,H47E,H47F), C48B(H48A,H48B,H48C), C48A(H48D,H48E,H48F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.88783(2) 0.250000 0.02822(12) Uani 1 2 d S T P . .
P1 P 0.22112(3) 1.02990(3) 0.22212(3) 0.03444(14) Uani 1 1 d . . . . .
Mg1 Mg 0.37139(3) 0.87918(4) 0.26135(3) 0.02914(16) Uani 1 1 d . . . . .
N2 N 0.28562(8) 0.78866(9) 0.26163(8) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.26463(8) 0.93126(10) 0.24756(9) 0.0304(3) Uani 1 1 d . . . . .
C15 C 0.29170(10) 0.63669(12) 0.22270(10) 0.0281(4) Uani 1 1 d . . . . .
C14 C 0.28023(9) 0.69763(11) 0.27479(9) 0.0257(3) Uani 1 1 d . . . . .
C20 C 0.26390(10) 0.73359(12) 0.40068(10) 0.0298(4) Uani 1 1 d . . . . .
H20 H 0.233102 0.782475 0.373467 0.036 Uiso 1 1 calc R U . . .
C3 C 0.23287(9) 0.85124(12) 0.24702(9) 0.0269(4) Uani 1 1 d . . . . .
C18 C 0.27626(11) 0.57722(12) 0.35691(10) 0.0329(4) Uani 1 1 d . . . . .
H18 H 0.269860 0.556931 0.402332 0.040 Uiso 1 1 calc R U . . .
C19 C 0.27351(10) 0.66697(11) 0.34329(9) 0.0277(4) Uani 1 1 d . . . . .
C21 C 0.21926(11) 0.69887(12) 0.45353(10) 0.0328(4) Uani 1 1 d . . . . .
C40 C 0.22868(11) 0.66777(13) 0.08874(10) 0.0338(4) Uani 1 1 d . . . . .
C41 C 0.17324(12) 0.60334(14) 0.08254(12) 0.0413(5) Uani 1 1 d . . . . .
H41 H 0.178072 0.559833 0.119138 0.050 Uiso 1 1 calc R U . . .
C16 C 0.29608(11) 0.54781(12) 0.24006(11) 0.0331(4) Uani 1 1 d . . . . .
H16 H 0.304914 0.507311 0.205046 0.040 Uiso 1 1 calc R U . . .
C34 C 0.36556(11) 0.62065(12) 0.12709(11) 0.0331(4) Uani 1 1 d . . . . .
C4 C 0.14620(10) 0.83748(12) 0.22980(10) 0.0318(4) Uani 1 1 d . . . . .
C5 C 0.12161(10) 0.74171(13) 0.23308(11) 0.0362(4) Uani 1 1 d . . . . .
H5A H 0.140301 0.707021 0.197657 0.054 Uiso 1 1 calc R U . . .
H5B H 0.066378 0.738551 0.221749 0.054 Uiso 1 1 calc R U . . .
H5C H 0.142464 0.718434 0.281913 0.054 Uiso 1 1 calc R U . . .
C33 C 0.30113(10) 0.66860(12) 0.14933(10) 0.0307(4) Uani 1 1 d . . . . .
H33 H 0.316995 0.731311 0.156322 0.037 Uiso 1 1 calc R U . . .
C27 C 0.33871(11) 0.77445(13) 0.44060(10) 0.0332(4) Uani 1 1 d . . . . .
C22 C 0.14157(12) 0.71064(15) 0.43828(12) 0.0418(5) Uani 1 1 d . . . . .
H22 H 0.116687 0.738900 0.394451 0.050 Uiso 1 1 calc R U . . .
C17 C 0.28811(11) 0.51600(13) 0.30609(11) 0.0369(4) Uani 1 1 d . . . . .
C35 C 0.43922(12) 0.64219(15) 0.16214(12) 0.0415(5) Uani 1 1 d . . . . .
H35 H 0.447944 0.686986 0.197916 0.050 Uiso 1 1 calc R U . . .
C6 C 0.11387(11) 0.89079(13) 0.28426(12) 0.0384(5) Uani 1 1 d . . . . .
H6A H 0.142862 0.878094 0.333754 0.058 Uiso 1 1 calc R U . . .
H6B H 0.060897 0.874757 0.279341 0.058 Uiso 1 1 calc R U . . .
H6C H 0.117312 0.953429 0.274294 0.058 Uiso 1 1 calc R U . . .
C26 C 0.25400(13) 0.65735(13) 0.51840(11) 0.0390(4) Uani 1 1 d . . . . .
H26 H 0.307089 0.648541 0.530292 0.047 Uiso 1 1 calc R U . . .
C32 C 0.33994(13) 0.86279(15) 0.45953(12) 0.0434(5) Uani 1 1 d . . . . .
H32 H 0.295351 0.896846 0.444393 0.052 Uiso 1 1 calc R U . . .
C7 C 0.11059(12) 0.86764(15) 0.15175(12) 0.0415(5) Uani 1 1 d . . . . .
H7A H 0.117922 0.930872 0.147910 0.062 Uiso 1 1 calc R U . . .
H7B H 0.056446 0.854436 0.139544 0.062 Uiso 1 1 calc R U . . .
H7C H 0.134694 0.836838 0.118064 0.062 Uiso 1 1 calc R U . . .
C36 C 0.50047(13) 0.59970(17) 0.14608(13) 0.0490(5) Uani 1 1 d . . . . .
H36 H 0.550487 0.615546 0.170491 0.059 Uiso 1 1 calc R U . . .
C23 C 0.09934(14) 0.68188(16) 0.48589(14) 0.0508(6) Uani 1 1 d . . . . .
H23 H 0.046212 0.690340 0.474334 0.061 Uiso 1 1 calc R U . . .
C45 C 0.21876(14) 0.73132(16) 0.03483(12) 0.0464(5) Uani 1 1 d . . . . .
H45 H 0.255456 0.776167 0.037873 0.056 Uiso 1 1 calc R U . . .
C2 C 0.56991(12) 0.88984(15) 0.34471(12) 0.0371(4) Uani 1 1 d . . . . .
C13 C 0.24837(13) 0.99981(16) 0.08747(13) 0.0487(5) Uani 1 1 d . . . . .
H13A H 0.259183 0.939419 0.104231 0.073 Uiso 1 1 calc R U . . .
H13B H 0.276995 1.013866 0.051436 0.073 Uiso 1 1 calc R U . . .
H13C H 0.194246 1.006050 0.065426 0.073 Uiso 1 1 calc R U . . .
C37 C 0.48810(14) 0.53424(17) 0.09433(14) 0.0532(6) Uani 1 1 d . . . . .
H37 H 0.529620 0.504425 0.083295 0.064 Uiso 1 1 calc R U . . .
C11 C 0.27124(13) 1.06227(14) 0.15184(13) 0.0450(5) Uani 1 1 d . . . . .
H11 H 0.326907 1.057534 0.172672 0.054 Uiso 1 1 calc R U . . .
C39 C 0.35414(13) 0.55574(16) 0.07484(13) 0.0480(5) Uani 1 1 d . . . . .
H39 H 0.304233 0.540485 0.049613 0.058 Uiso 1 1 calc R U . . .
C42 C 0.11123(13) 0.60213(16) 0.02363(13) 0.0495(6) Uani 1 1 d . . . . .
H42 H 0.074438 0.557247 0.019821 0.059 Uiso 1 1 calc R U . . .
C31 C 0.40532(16) 0.90168(19) 0.50015(13) 0.0558(7) Uani 1 1 d . . . . .
H31 H 0.405280 0.961868 0.512797 0.067 Uiso 1 1 calc R U . . .
C25 C 0.21191(15) 0.62872(14) 0.56583(13) 0.0472(5) Uani 1 1 d . . . . .
H25 H 0.236427 0.600340 0.609732 0.057 Uiso 1 1 calc R U . . .
C28 C 0.40481(12) 0.72607(16) 0.46193(12) 0.0440(5) Uani 1 1 d . . . . .
H28 H 0.405359 0.666168 0.448567 0.053 Uiso 1 1 calc R U . . .
C24 C 0.13487(15) 0.64113(15) 0.54978(14) 0.0497(6) Uani 1 1 d . . . . .
H24 H 0.106411 0.621694 0.582579 0.060 Uiso 1 1 calc R U . . .
C1 C 0.48971(12) 0.88872(16) 0.34943(12) 0.0414(5) Uani 1 1 d . . . . .
C46B C 0.2804(4) 0.4167(4) 0.3143(3) 0.0451(15) Uiso 0.5 1 d . . P A 2
H46B H 0.315886 0.395208 0.285399 0.054 Uiso 0.5 1 calc R U P A 2
C44 C 0.15582(15) 0.72999(19) -0.02343(14) 0.0572(6) Uani 1 1 d . . . . .
H44 H 0.149683 0.774323 -0.059492 0.069 Uiso 1 1 calc R U . . .
C8 C 0.26693(14) 1.10091(14) 0.29925(14) 0.0489(6) Uani 1 1 d . . . . .
H8 H 0.258350 1.162665 0.281673 0.059 Uiso 1 1 calc R U . . .
C38 C 0.41561(15) 0.51243(17) 0.05894(16) 0.0590(7) Uani 1 1 d . . . . .
H38 H 0.407159 0.467480 0.023306 0.071 Uiso 1 1 calc R U . . .
C49 C 0.07216(16) 0.53423(18) 0.2414(2) 0.0682(8) Uani 1 1 d . . . . .
H49 H 0.122147 0.534163 0.234869 0.082 Uiso 1 1 calc R U . . .
C29 C 0.47031(14) 0.7652(2) 0.50290(14) 0.0600(7) Uani 1 1 d . . . . .
H29 H 0.515299 0.731775 0.517825 0.072 Uiso 1 1 calc R U . . .
C50 C 0.06079(16) 0.53400(17) 0.3090(2) 0.0666(8) Uani 1 1 d . . . . .
H50 H 0.102530 0.533465 0.350145 0.080 Uiso 1 1 calc R U . . .
C30 C 0.46991(16) 0.8530(2) 0.52195(13) 0.0632(8) Uani 1 1 d . . . . .
H30 H 0.514555 0.879429 0.550176 0.076 Uiso 1 1 calc R U . . .
C64 C -0.0410(2) 1.0255(3) 0.04759(19) 0.0834(10) Uani 1 1 d . . . . .
H64 H -0.069699 1.043303 0.080699 0.100 Uiso 1 1 calc R U . . .
C12 C 0.2518(2) 1.15698(18) 0.12758(19) 0.0762(9) Uani 1 1 d . . . . .
H12A H 0.196815 1.163677 0.112341 0.114 Uiso 1 1 calc R U . . .
H12B H 0.273965 1.171009 0.086829 0.114 Uiso 1 1 calc R U . . .
H12C H 0.272109 1.196799 0.168065 0.114 Uiso 1 1 calc R U . . .
C51 C -0.01201(18) 0.53456(19) 0.3179(2) 0.0720(8) Uani 1 1 d . . . . .
H51 H -0.020446 0.535169 0.365348 0.086 Uiso 1 1 calc R U . . .
C43 C 0.10244(14) 0.66544(19) -0.02950(13) 0.0554(6) Uani 1 1 d . . . . .
H43 H 0.059895 0.664366 -0.069852 0.066 Uiso 1 1 calc R U . . .
C65 C -0.05021(19) 0.9433(3) 0.01845(19) 0.0799(10) Uani 1 1 d . . . . .
H65 H -0.085085 0.904002 0.031427 0.096 Uiso 1 1 calc R U . . .
C9 C 0.22701(18) 1.0909(2) 0.36080(16) 0.0686(8) Uani 1 1 d . . . . .
H9A H 0.173884 1.107770 0.343461 0.103 Uiso 1 1 calc R U . . .
H9B H 0.251362 1.128820 0.401391 0.103 Uiso 1 1 calc R U . . .
H9C H 0.230156 1.029852 0.377055 0.103 Uiso 1 1 calc R U . . .
C10 C 0.35139(16) 1.0905(2) 0.32847(17) 0.0650(7) Uani 1 1 d . . . . .
H10A H 0.361929 1.034520 0.354118 0.098 Uiso 1 1 calc R U . . .
H10B H 0.370666 1.138562 0.362069 0.098 Uiso 1 1 calc R U . . .
H10C H 0.376193 1.091780 0.288117 0.098 Uiso 1 1 calc R U . . .
C66 C -0.0094(2) 0.9177(3) -0.0292(2) 0.0834(10) Uani 1 1 d . . . . .
H66 H -0.015858 0.860664 -0.049702 0.100 Uiso 1 1 calc R U . . .
C47B C 0.2188(3) 0.3726(4) 0.2831(3) 0.0586(13) Uiso 0.5 1 d . . P A 2
H47A H 0.175985 0.395011 0.300446 0.088 Uiso 0.5 1 calc R U P A 2
H47B H 0.226176 0.310411 0.295341 0.088 Uiso 0.5 1 calc R U P A 2
H47C H 0.208488 0.379874 0.230319 0.088 Uiso 0.5 1 calc R U P A 2
C46A C 0.3023(3) 0.4195(3) 0.3283(3) 0.0382(12) Uiso 0.5 1 d . . P A 1
H46A H 0.328278 0.424319 0.380898 0.046 Uiso 0.5 1 calc R U P A 1
C47A C 0.2269(6) 0.3798(6) 0.3310(6) 0.104(3) Uiso 0.5 1 d . . P A 1
H47D H 0.206777 0.410363 0.367668 0.157 Uiso 0.5 1 calc R U P A 1
H47E H 0.233703 0.317639 0.343750 0.157 Uiso 0.5 1 calc R U P A 1
H47F H 0.191450 0.385751 0.283439 0.157 Uiso 0.5 1 calc R U P A 1
C48B C 0.3225(4) 0.3871(4) 0.3907(4) 0.0767(17) Uiso 0.5 1 d . . P A 2
H48A H 0.371712 0.416213 0.404402 0.115 Uiso 0.5 1 calc R U P A 2
H48B H 0.329753 0.323514 0.391067 0.115 Uiso 0.5 1 calc R U P A 2
H48C H 0.292739 0.402720 0.425503 0.115 Uiso 0.5 1 calc R U P A 2
C48A C 0.3552(4) 0.3710(5) 0.3004(4) 0.0803(18) Uiso 0.5 1 d . . P A 1
H48D H 0.333400 0.357169 0.249219 0.120 Uiso 0.5 1 calc R U P A 1
H48E H 0.367604 0.316582 0.328023 0.120 Uiso 0.5 1 calc R U P A 1
H48F H 0.401157 0.405838 0.304676 0.120 Uiso 0.5 1 calc R U P A 1
C60 C 0.5246(5) 1.2160(4) 0.2881(4) 0.093(3) Uani 0.5 1 d DG U P B -1
H60 H 0.555694 1.174685 0.319007 0.112 Uiso 0.5 1 calc R U P B -1
C59 C 0.4790(5) 1.1891(3) 0.2220(4) 0.087(3) Uani 0.5 1 d DG U P B -1
H59 H 0.479030 1.129552 0.207612 0.105 Uiso 0.5 1 calc R U P B -1
C58 C 0.4335(3) 1.2495(4) 0.1768(3) 0.090(2) Uani 0.5 1 d DG U P B -1
H58 H 0.402402 1.231214 0.131552 0.108 Uiso 0.5 1 calc R U P B -1
C63 C 0.4335(3) 1.3367(4) 0.1978(3) 0.094(2) Uani 0.5 1 d DG U P B -1
H63 H 0.402438 1.378010 0.166886 0.112 Uiso 0.5 1 calc R U P B -1
C62 C 0.4791(3) 1.3635(3) 0.2639(3) 0.098(2) Uani 0.5 1 d DG U P B -1
H62 H 0.479101 1.423146 0.278281 0.117 Uiso 0.5 1 calc R U P B -1
C61 C 0.5246(4) 1.3032(4) 0.3091(3) 0.099(2) Uani 0.5 1 d DG U P B -1
H61 H 0.555729 1.321484 0.354342 0.119 Uiso 0.5 1 calc R U P B -1
H2A H 0.5953(15) 0.9434(18) 0.3621(14) 0.049(7) Uiso 1 1 d . . . . .
H2B H 0.6004(14) 0.8372(17) 0.3660(13) 0.047(6) Uiso 1 1 d . . . . .
H1A H 0.4736(15) 0.9421(18) 0.3718(14) 0.053(7) Uiso 1 1 d . . . . .
H1B H 0.4746(16) 0.836(2) 0.3733(16) 0.064(8) Uiso 1 1 d . . . . .
C53 C 0.0193(12) 1.1298(7) 0.2338(15) 0.062(3) Uani 0.5 1 d D U P C -1
H53 H 0.030700 1.071467 0.222658 0.074 Uiso 0.5 1 calc R U P C -1
C54 C -0.0330(11) 1.1452(6) 0.2736(12) 0.054(2) Uani 0.5 1 d D U P C -1
H54 H -0.056928 1.097943 0.291642 0.065 Uiso 0.5 1 calc R U P C -1
C55 C -0.0501(7) 1.2304(6) 0.2869(7) 0.060(2) Uani 0.5 1 d D U P C -1
H55 H -0.086347 1.242039 0.314081 0.072 Uiso 0.5 1 calc R U P C -1
C56 C -0.0156(6) 1.2984(5) 0.2613(6) 0.063(3) Uani 0.5 1 d D U P C -1
H56 H -0.028619 1.356877 0.270310 0.076 Uiso 0.5 1 calc R U P C -1
C57 C 0.0375(6) 1.2835(5) 0.2231(6) 0.055(2) Uani 0.5 1 d D U P C -1
H57 H 0.061688 1.331051 0.205761 0.066 Uiso 0.5 1 calc R U P C -1
C52 C 0.0553(8) 1.1996(6) 0.2102(9) 0.060(2) Uani 0.5 1 d D U P C -1
H52 H 0.093057 1.188700 0.184509 0.072 Uiso 0.5 1 calc R U P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4126(6) . ?
Ni1 Mg1 2.4126(6) 2_655 ?
Ni1 C2 1.937(2) . ?
Ni1 C2 1.937(2) 2_655 ?
Ni1 C1 1.942(2) . ?
Ni1 C1 1.942(2) 2_655 ?
P1 N1 1.7169(15) . ?
P1 C11 1.858(2) . ?
P1 C8 1.851(2) . ?
Mg1 N2 2.0898(15) . ?
Mg1 N1 2.0623(16) . ?
Mg1 C3 2.5136(18) . ?
Mg1 C2 2.505(2) 2_655 ?
Mg1 C1 2.395(2) . ?
N2 C14 1.420(2) . ?
N2 C3 1.337(2) . ?
N1 C3 1.351(2) . ?
C15 C14 1.410(2) . ?
C15 C16 1.394(3) . ?
C15 C33 1.525(3) . ?
C14 C19 1.416(2) . ?
C20 H20 1.0000 . ?
C20 C19 1.532(2) . ?
C20 C21 1.532(2) . ?
C20 C27 1.526(3) . ?
C3 C4 1.551(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C18 C17 1.398(3) . ?
C21 C22 1.389(3) . ?
C21 C26 1.394(3) . ?
C40 C41 1.396(3) . ?
C40 C33 1.529(3) . ?
C40 C45 1.390(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C34 C33 1.529(3) . ?
C34 C35 1.388(3) . ?
C34 C39 1.382(3) . ?
C4 C5 1.536(3) . ?
C4 C6 1.541(3) . ?
C4 C7 1.538(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33 H33 1.0000 . ?
C27 C32 1.395(3) . ?
C27 C28 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(3) . ?
C17 C46B 1.535(6) . ?
C17 C46A 1.538(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.389(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.388(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(3) . ?
C2 C1 1.488(3) . ?
C2 H2A 0.96(3) . ?
C2 H2B 1.01(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.527(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.533(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.397(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.370(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.378(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(3) . ?
C24 H24 0.9500 . ?
C1 H1A 1.00(3) . ?
C1 H1B 0.99(3) . ?
C46B H46B 1.0000 . ?
C46B C47B 1.322(9) . ?
C46B C48B 1.536(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.371(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.527(4) . ?
C8 C10 1.515(4) . ?
C38 H38 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.350(5) . ?
C49 C51 1.369(5) 2 ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.380(4) . ?
C30 H30 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.365(5) . ?
C64 C66 1.370(6) 3_575 ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C51 H51 0.9500 . ?
C43 H43 0.9500 . ?
C65 H65 0.9500 . ?
C65 C66 1.362(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C66 H66 0.9500 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C46A H46A 1.0000 . ?
C46A C47A 1.516(11) . ?
C46A C48A 1.417(9) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48B H48A 0.9800 . ?
C48B H48B 0.9800 . ?
C48B H48C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C60 C61 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.374(8) . ?
C53 C52 1.383(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.363(8) . ?
C57 H57 0.9500 . ?
C57 C52 1.359(7) . ?
C52 H52 0.9500 . ?

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 173.73(3) 2_655 . ?
C2 Ni1 Mg1 69.33(6) 2_655 . ?
C2 Ni1 Mg1 69.33(6) . 2_655 ?
C2 Ni1 Mg1 110.77(6) . . ?
C2 Ni1 Mg1 110.77(6) 2_655 2_655 ?
C2 Ni1 C2 178.18(13) . 2_655 ?
C2 Ni1 C1 45.12(9) 2_655 2_655 ?
C2 Ni1 C1 45.12(9) . . ?
C2 Ni1 C1 134.86(9) . 2_655 ?
C2 Ni1 C1 134.86(9) 2_655 . ?
C1 Ni1 Mg1 114.35(6) 2_655 . ?
C1 Ni1 Mg1 65.69(6) 2_655 2_655 ?
C1 Ni1 Mg1 114.35(6) . 2_655 ?
C1 Ni1 Mg1 65.70(6) . . ?
C1 Ni1 C1 179.20(15) 2_655 . ?
N1 P1 C11 99.25(9) . . ?
N1 P1 C8 101.64(9) . . ?
C8 P1 C11 101.87(12) . . ?
Ni1 Mg1 C3 167.14(5) . . ?
Ni1 Mg1 C2 46.36(5) . 2_655 ?
N2 Mg1 Ni1 141.48(5) . . ?
N2 Mg1 C3 32.13(6) . . ?
N2 Mg1 C2 120.77(7) . 2_655 ?
N2 Mg1 C1 126.03(7) . . ?
N1 Mg1 Ni1 151.38(5) . . ?
N1 Mg1 N2 64.51(6) . . ?
N1 Mg1 C3 32.49(6) . . ?
N1 Mg1 C2 116.61(7) . 2_655 ?
N1 Mg1 C1 136.90(8) . . ?
C2 Mg1 C3 122.61(7) 2_655 . ?
C1 Mg1 Ni1 47.65(5) . . ?
C1 Mg1 C3 143.10(7) . . ?
C1 Mg1 C2 93.93(7) . 2_655 ?
C14 N2 Mg1 137.05(11) . . ?
C3 N2 Mg1 91.66(11) . . ?
C3 N2 C14 131.23(14) . . ?
P1 N1 Mg1 137.12(9) . . ?
C3 N1 P1 128.52(13) . . ?
C3 N1 Mg1 92.45(11) . . ?
C14 C15 C33 119.92(15) . . ?
C16 C15 C14 119.10(16) . . ?
C16 C15 C33 120.96(16) . . ?
C15 C14 N2 119.62(15) . . ?
C15 C14 C19 119.13(16) . . ?
C19 C14 N2 120.71(15) . . ?
C19 C20 H20 106.0 . . ?
C19 C20 C21 114.00(15) . . ?
C21 C20 H20 106.0 . . ?
C27 C20 H20 106.0 . . ?
C27 C20 C19 112.47(15) . . ?
C27 C20 C21 111.72(15) . . ?
N2 C3 Mg1 56.21(9) . . ?
N2 C3 N1 111.01(15) . . ?
N2 C3 C4 126.42(16) . . ?
N1 C3 Mg1 55.06(9) . . ?
N1 C3 C4 122.56(15) . . ?
C4 C3 Mg1 173.94(13) . . ?
C19 C18 H18 118.8 . . ?
C19 C18 C17 122.32(17) . . ?
C17 C18 H18 118.8 . . ?
C14 C19 C20 118.98(15) . . ?
C18 C19 C14 119.25(16) . . ?
C18 C19 C20 121.77(16) . . ?
C22 C21 C20 119.79(17) . . ?
C22 C21 C26 117.79(18) . . ?
C26 C21 C20 122.39(17) . . ?
C41 C40 C33 123.16(18) . . ?
C45 C40 C41 117.9(2) . . ?
C45 C40 C33 118.90(18) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.88(17) . . ?
C17 C16 H16 118.6 . . ?
C35 C34 C33 118.35(17) . . ?
C39 C34 C33 123.31(18) . . ?
C39 C34 C35 118.33(19) . . ?
C5 C4 C3 114.45(15) . . ?
C5 C4 C6 108.23(16) . . ?
C5 C4 C7 105.35(16) . . ?
C6 C4 C3 108.89(15) . . ?
C7 C4 C3 109.54(15) . . ?
C7 C4 C6 110.31(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C15 C33 C40 114.63(15) . . ?
C15 C33 C34 111.34(15) . . ?
C15 C33 H33 106.1 . . ?
C40 C33 C34 111.80(15) . . ?
C40 C33 H33 106.1 . . ?
C34 C33 H33 106.1 . . ?
C32 C27 C20 118.70(18) . . ?
C28 C27 C20 122.50(19) . . ?
C28 C27 C32 118.7(2) . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(2) . . ?
C23 C22 H22 119.3 . . ?
C18 C17 C46B 123.9(3) . . ?
C18 C17 C46A 119.7(2) . . ?
C16 C17 C18 117.27(17) . . ?
C16 C17 C46B 118.1(3) . . ?
C16 C17 C46A 122.5(2) . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.5(2) . . ?
C36 C35 H35 119.3 . . ?
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 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(2) . . ?
C31 C32 H32 119.5 . . ?
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 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.5(2) . . ?
C37 C36 H36 120.2 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.8(2) . . ?
C44 C45 H45 119.6 . . ?
Ni1 C2 Mg1 64.31(6) . 2_655 ?
Ni1 C2 H2A 119.2(15) . . ?
Ni1 C2 H2B 122.5(14) . . ?
Mg1 C2 H2A 93.8(16) 2_655 . ?
Mg1 C2 H2B 88.2(14) 2_655 . ?
C1 C2 Ni1 67.61(12) . . ?
C1 C2 Mg1 131.76(15) . 2_655 ?
C1 C2 H2A 113.0(16) . . ?
C1 C2 H2B 115.1(15) . . ?
H2A C2 H2B 112(2) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 H37 120.1 . . ?
P1 C11 H11 109.1 . . ?
C13 C11 P1 108.78(15) . . ?
C13 C11 H11 109.1 . . ?
C13 C11 C12 110.5(2) . . ?
C12 C11 P1 110.37(17) . . ?
C12 C11 H11 109.1 . . ?
C34 C39 H39 119.8 . . ?
C34 C39 C38 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42 119.7 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
Ni1 C1 Mg1 66.65(7) . . ?
Ni1 C1 H1A 122.0(15) . . ?
Ni1 C1 H1B 122.8(17) . . ?
Mg1 C1 H1A 92.2(15) . . ?
Mg1 C1 H1B 88.1(17) . . ?
C2 C1 Ni1 67.27(12) . . ?
C2 C1 Mg1 133.84(15) . . ?
C2 C1 H1A 114.4(16) . . ?
C2 C1 H1B 115.0(17) . . ?
H1A C1 H1B 109(2) . . ?
C17 C46B H46B 100.4 . . ?
C17 C46B C48B 110.5(5) . . ?
C47B C46B C17 123.1(5) . . ?
C47B C46B H46B 100.4 . . ?
C47B C46B C48B 116.8(5) . . ?
C48B C46B H46B 100.4 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
P1 C8 H8 106.5 . . ?
C9 C8 P1 109.83(19) . . ?
C9 C8 H8 106.5 . . ?
C10 C8 P1 116.95(18) . . ?
C10 C8 H8 106.5 . . ?
C10 C8 C9 109.9(2) . . ?
C37 C38 C39 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C50 C49 H49 119.8 . . ?
C50 C49 C51 120.3(3) . 2 ?
C51 C49 H49 119.8 2 . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(3) . . ?
C51 C50 H50 120.3 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C65 C64 H64 119.9 . . ?
C65 C64 C66 120.2(4) . 3_575 ?
C66 C64 H64 119.9 3_575 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C49 C51 C50 120.3(3) 2 . ?
C49 C51 H51 119.9 2 . ?
C50 C51 H51 119.9 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(2) . . ?
C44 C43 H43 120.4 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(4) . . ?
C66 C65 H65 120.0 . . ?
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 . . ?
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 . . ?
C64 C66 H66 120.1 3_575 . ?
C65 C66 C64 119.8(4) . 3_575 ?
C65 C66 H66 120.1 . . ?
C46B C47B H47A 109.5 . . ?
C46B C47B H47B 109.5 . . ?
C46B C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
C17 C46A H46A 102.1 . . ?
C47A C46A C17 107.4(5) . . ?
C47A C46A H46A 102.1 . . ?
C48A C46A C17 118.9(5) . . ?
C48A C46A H46A 102.1 . . ?
C48A C46A C47A 120.7(6) . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C46B C48B H48A 109.5 . . ?
C46B C48B H48B 109.5 . . ?
C46B C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
C46A C48A H48D 109.5 . . ?
C46A C48A H48E 109.5 . . ?
C46A C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C63 C58 C59 120.0 . . ?
C63 C58 H58 120.0 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C54 C53 H53 120.2 . . ?
C54 C53 C52 119.6(12) . . ?
C52 C53 H53 120.2 . . ?
C53 C54 H54 120.6 . . ?
C53 C54 C55 118.8(11) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.7(7) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.7(8) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 120.4 . . ?
C52 C57 C56 119.1(9) . . ?
C52 C57 H57 120.4 . . ?
C53 C52 H52 119.5 . . ?
C57 C52 C53 121.0(8) . . ?
C57 C52 H52 119.5 . . ?

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 C2 C1 Mg1 3.49(18) . . . . ?
P1 N1 C3 Mg1 166.28(18) . . . . ?
P1 N1 C3 N2 171.84(13) . . . . ?
P1 N1 C3 C4 -7.0(3) . . . . ?
Mg1 N2 C14 C15 -73.8(2) . . . . ?
Mg1 N2 C14 C19 97.8(2) . . . . ?
Mg1 N2 C3 N1 -5.48(15) . . . . ?
Mg1 N2 C3 C4 173.32(16) . . . . ?
Mg1 N1 C3 N2 5.55(15) . . . . ?
Mg1 N1 C3 C4 -173.30(15) . . . . ?
Mg1 C2 C1 Ni1 -4.88(17) 2_655 . . . ?
Mg1 C2 C1 Mg1 -1.4(3) 2_655 . . . ?
N2 C14 C19 C20 6.3(2) . . . . ?
N2 C14 C19 C18 -173.35(15) . . . . ?
N2 C3 C4 C5 2.2(3) . . . . ?
N2 C3 C4 C6 123.44(19) . . . . ?
N2 C3 C4 C7 -115.9(2) . . . . ?
N1 P1 C11 C13 67.58(16) . . . . ?
N1 P1 C11 C12 -171.0(2) . . . . ?
N1 P1 C8 C9 -83.94(18) . . . . ?
N1 P1 C8 C10 42.2(2) . . . . ?
N1 C3 C4 C5 -179.15(17) . . . . ?
N1 C3 C4 C6 -57.9(2) . . . . ?
N1 C3 C4 C7 62.8(2) . . . . ?
C15 C14 C19 C20 177.83(15) . . . . ?
C15 C14 C19 C18 -1.8(2) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C15 C16 C17 C46B 169.7(3) . . . . ?
C15 C16 C17 C46A -172.6(3) . . . . ?
C14 N2 C3 Mg1 177.5(2) . . . . ?
C14 N2 C3 N1 172.04(17) . . . . ?
C14 N2 C3 C4 -9.2(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C14 C15 C33 C40 -95.6(2) . . . . ?
C14 C15 C33 C34 136.23(17) . . . . ?
C20 C21 C22 C23 -178.4(2) . . . . ?
C20 C21 C26 C25 178.35(19) . . . . ?
C20 C27 C32 C31 175.59(19) . . . . ?
C20 C27 C28 C29 -175.28(19) . . . . ?
C3 N2 C14 C15 109.9(2) . . . . ?
C3 N2 C14 C19 -78.6(2) . . . . ?
C18 C17 C46B C47B 97.3(6) . . . . ?
C18 C17 C46B C48B -47.5(6) . . . . ?
C18 C17 C46A C47A 76.2(6) . . . . ?
C18 C17 C46A C48A -142.2(5) . . . . ?
C19 C20 C21 C22 -91.6(2) . . . . ?
C19 C20 C21 C26 90.2(2) . . . . ?
C19 C20 C27 C32 142.70(18) . . . . ?
C19 C20 C27 C28 -40.5(2) . . . . ?
C19 C18 C17 C16 -1.0(3) . . . . ?
C19 C18 C17 C46B -171.0(3) . . . . ?
C19 C18 C17 C46A 171.0(3) . . . . ?
C21 C20 C19 C14 150.76(16) . . . . ?
C21 C20 C19 C18 -29.6(2) . . . . ?
C21 C20 C27 C32 -87.6(2) . . . . ?
C21 C20 C27 C28 89.1(2) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C26 C25 C24 -0.2(3) . . . . ?
C40 C41 C42 C43 -1.1(4) . . . . ?
C40 C45 C44 C43 -0.7(4) . . . . ?
C41 C40 C33 C15 -35.9(3) . . . . ?
C41 C40 C33 C34 92.0(2) . . . . ?
C41 C40 C45 C44 -0.4(3) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C16 C15 C14 N2 171.70(16) . . . . ?
C16 C15 C14 C19 0.0(2) . . . . ?
C16 C15 C33 C40 86.0(2) . . . . ?
C16 C15 C33 C34 -42.2(2) . . . . ?
C16 C17 C46B C47B -72.6(6) . . . . ?
C16 C17 C46B C48B 142.5(4) . . . . ?
C16 C17 C46A C47A -112.4(5) . . . . ?
C16 C17 C46A C48A 29.3(7) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C34 C39 C38 C37 -0.7(4) . . . . ?
C33 C15 C14 N2 -6.7(2) . . . . ?
C33 C15 C14 C19 -178.40(15) . . . . ?
C33 C15 C16 C17 179.77(18) . . . . ?
C33 C40 C41 C42 -175.3(2) . . . . ?
C33 C40 C45 C44 176.3(2) . . . . ?
C33 C34 C35 C36 178.3(2) . . . . ?
C33 C34 C39 C38 -177.7(2) . . . . ?
C27 C20 C19 C14 -80.7(2) . . . . ?
C27 C20 C19 C18 98.9(2) . . . . ?
C27 C20 C21 C22 139.48(19) . . . . ?
C27 C20 C21 C26 -38.7(2) . . . . ?
C27 C32 C31 C30 0.2(4) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C22 C21 C26 C25 0.1(3) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C17 C18 C19 C14 2.3(3) . . . . ?
C17 C18 C19 C20 -177.31(18) . . . . ?
C35 C34 C33 C15 -74.1(2) . . . . ?
C35 C34 C33 C40 156.26(18) . . . . ?
C35 C34 C39 C38 0.9(4) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C26 C25 C24 C23 0.4(4) . . . . ?
C32 C27 C28 C29 1.5(3) . . . . ?
C32 C31 C30 C29 0.6(4) . . . . ?
C36 C37 C38 C39 -0.1(4) . . . . ?
C45 C40 C41 C42 1.3(3) . . . . ?
C45 C40 C33 C15 147.50(18) . . . . ?
C45 C40 C33 C34 -84.6(2) . . . . ?
C45 C44 C43 C42 1.0(4) . . . . ?
C11 P1 N1 Mg1 36.70(16) . . . . ?
C11 P1 N1 C3 -122.92(17) . . . . ?
C11 P1 C8 C9 173.88(18) . . . . ?
C11 P1 C8 C10 -60.0(2) . . . . ?
C39 C34 C33 C15 104.6(2) . . . . ?
C39 C34 C33 C40 -25.1(3) . . . . ?
C39 C34 C35 C36 -0.5(3) . . . . ?
C28 C27 C32 C31 -1.3(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C8 P1 N1 Mg1 -67.55(16) . . . . ?
C8 P1 N1 C3 132.82(18) . . . . ?
C8 P1 C11 C13 171.65(15) . . . . ?
C8 P1 C11 C12 -67.0(2) . . . . ?
C49 C50 C51 C49 0.8(4) . . . 2 ?
C64 C65 C66 C64 0.2(5) . . . 3_575 ?
C51 C49 C50 C51 -0.3(4) 2 . . . ?
C66 C64 C65 C66 -0.2(5) 3_575 . . . ?
C60 C59 C58 C63 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C58 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C53 C54 C55 C56 -0.3(14) . . . . ?
C54 C53 C52 C57 -3(2) . . . . ?
C54 C55 C56 C57 -1.0(17) . . . . ?
C55 C56 C57 C52 0.5(12) . . . . ?
C56 C57 C52 C53 1(2) . . . . ?
C52 C53 C54 C55 2.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20200605c_0ma
_database_code_depnum_ccdc_archive 'CCDC 2408331'
loop_
_audit_author_name
_audit_author_address
'Yanping Cai'
;Soochow University
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H88 Mg2 N4 Ni P2'
_chemical_formula_sum            'C50 H88 Mg2 N4 Ni P2'
_chemical_formula_weight         914.51
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0128(4)
_cell_length_b                   10.6971(4)
_cell_length_c                   15.9172(6)
_cell_angle_alpha                107.9280(10)
_cell_angle_beta                 93.3990(10)
_cell_angle_gamma                105.3290(10)
_cell_volume                     1391.49(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.897
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4899
_reflns_number_total             6378
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.061
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b201116d_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2408333'
loop_
_audit_author_name
_audit_author_address
'Yanping Cai'
;Soochow University
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H104 Mg2 N4 Ni O2 P2'
_chemical_formula_sum            'C58 H104 Mg2 N4 Ni O2 P2'
_chemical_formula_weight         1058.72
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0876(12)
_cell_length_b                   11.5755(8)
_cell_length_c                   28.1191(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.476(2)
_cell_angle_gamma                90
_cell_volume                     6184.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1521 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8914.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1517
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64867
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3961
_reflns_number_total             7154
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.023
_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)+(0.0564P)²+4.9194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C9
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Ternary CH refined with riding coordinates:
 C11(H11), C23(H23), C20(H20), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C17(H17)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C),
 C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.250000 0.750000 0.500000 0.02558(16) Uani 1 2 d S . P . .
P1 P 0.47947(4) 0.81068(8) 0.38945(3) 0.0341(2) Uani 1 1 d . . . . .
Mg1 Mg 0.30214(5) 0.76743(8) 0.42287(3) 0.0248(2) Uani 1 1 d . . . . .
O1 O 0.26315(10) 0.92517(18) 0.39791(7) 0.0363(5) Uani 1 1 d . . . . .
N1 N 0.39574(11) 0.7543(2) 0.38678(8) 0.0259(5) Uani 1 1 d . . . . .
N2 N 0.30092(11) 0.64867(19) 0.36626(7) 0.0236(5) Uani 1 1 d . . . . .
C15 C 0.19459(15) 0.5732(3) 0.32224(10) 0.0288(7) Uani 1 1 d . . . . .
C14 C 0.25701(14) 0.5541(2) 0.35179(9) 0.0248(7) Uani 1 1 d . . . . .
C3 C 0.36718(13) 0.6708(2) 0.35787(9) 0.0237(6) Uani 1 1 d . . . . .
C19 C 0.27070(15) 0.4437(3) 0.37169(10) 0.0308(7) Uani 1 1 d . . . . .
C4 C 0.40619(15) 0.6155(3) 0.31722(10) 0.0310(7) Uani 1 1 d . . . . .
C18 C 0.22316(18) 0.3552(3) 0.35998(11) 0.0416(8) Uani 1 1 d . . . . .
H18 H 0.232021 0.282321 0.373085 0.050 Uiso 1 1 calc R U . . .
C11 C 0.51012(15) 0.7839(3) 0.45343(10) 0.0346(8) Uani 1 1 d . . . . .
H11 H 0.482225 0.831705 0.473351 0.042 Uiso 1 1 calc R U . . .
C2 C 0.31339(16) 0.8054(4) 0.55222(11) 0.0338(8) Uani 1 1 d . . . . .
C23 C 0.17576(15) 0.6930(3) 0.30325(11) 0.0372(8) Uani 1 1 d . . . . .
H23 H 0.201337 0.748521 0.324757 0.045 Uiso 1 1 calc R U . . .
C7 C 0.36436(16) 0.5217(3) 0.28845(11) 0.0414(8) Uani 1 1 d . . . . .
H7A H 0.357421 0.456913 0.308803 0.062 Uiso 1 1 calc R U . . .
H7B H 0.389953 0.497270 0.262444 0.062 Uiso 1 1 calc R U . . .
H7C H 0.319488 0.552106 0.276087 0.062 Uiso 1 1 calc R U . . .
C1 C 0.34465(17) 0.8105(4) 0.50641(11) 0.0377(8) Uani 1 1 d . . . . .
C16 C 0.14940(16) 0.4810(3) 0.31116(11) 0.0390(8) Uani 1 1 d . . . . .
H16 H 0.108695 0.492821 0.290813 0.047 Uiso 1 1 calc R U . . .
C20 C 0.33390(17) 0.4211(3) 0.40723(11) 0.0405(8) Uani 1 1 d . . . . .
H20 H 0.367933 0.482983 0.403429 0.049 Uiso 1 1 calc R U . . .
C27 C 0.25822(18) 0.9772(3) 0.35148(11) 0.0434(9) Uani 1 1 d . . . . .
H27A H 0.268324 0.921057 0.327461 0.052 Uiso 1 1 calc R U . . .
H27B H 0.291181 1.040843 0.350740 0.052 Uiso 1 1 calc R U . . .
C17 C 0.16357(17) 0.3722(3) 0.32968(11) 0.0429(8) Uani 1 1 d . . . . .
H17 H 0.133016 0.311194 0.321672 0.051 Uiso 1 1 calc R U . . .
C5 C 0.47600(16) 0.5609(3) 0.33606(12) 0.0465(9) Uani 1 1 d . . . . .
H5A H 0.507560 0.619924 0.349063 0.070 Uiso 1 1 calc R U . . .
H5B H 0.496275 0.522358 0.310425 0.070 Uiso 1 1 calc R U . . .
H5C H 0.468154 0.505952 0.360580 0.070 Uiso 1 1 calc R U . . .
C6 C 0.41848(17) 0.7141(3) 0.28174(11) 0.0432(9) Uani 1 1 d . . . . .
H6A H 0.374731 0.752722 0.272654 0.065 Uiso 1 1 calc R U . . .
H6B H 0.436662 0.682453 0.253859 0.065 Uiso 1 1 calc R U . . .
H6C H 0.451663 0.768330 0.296731 0.065 Uiso 1 1 calc R U . . .
C13 C 0.50051(17) 0.6578(3) 0.46641(11) 0.0452(9) Uani 1 1 d . . . . .
H13A H 0.452036 0.636489 0.459309 0.068 Uiso 1 1 calc R U . . .
H13B H 0.513994 0.647029 0.499883 0.068 Uiso 1 1 calc R U . . .
H13C H 0.529411 0.610342 0.448235 0.068 Uiso 1 1 calc R U . . .
C8 C 0.45654(19) 0.9690(3) 0.39082(13) 0.0564(10) Uani 1 1 d D U . . .
H8 H 0.413304 0.976091 0.406800 0.068 Uiso 1 1 calc R U . . .
C12 C 0.58772(16) 0.8182(3) 0.46318(12) 0.0472(9) Uani 1 1 d . . . . .
H12A H 0.615768 0.770687 0.444405 0.071 Uiso 1 1 calc R U . . .
H12B H 0.602668 0.807570 0.496465 0.071 Uiso 1 1 calc R U . . .
H12C H 0.593343 0.897817 0.454772 0.071 Uiso 1 1 calc R U . . .
C26 C 0.2205(2) 0.9977(3) 0.42560(12) 0.0523(10) Uani 1 1 d . . . . .
H26A H 0.246112 1.066438 0.436688 0.063 Uiso 1 1 calc R U . . .
H26B H 0.206073 0.956126 0.452992 0.063 Uiso 1 1 calc R U . . .
C28 C 0.18403(19) 1.0197(3) 0.34266(13) 0.0578(10) Uani 1 1 d . . . . .
H28A H 0.155413 0.965772 0.322817 0.069 Uiso 1 1 calc R U . . .
H28B H 0.182464 1.094548 0.327092 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4388(2) 1.0060(3) 0.33810(13) 0.0598(10) Uani 1 1 d . . . . .
H10A H 0.479393 0.995558 0.320902 0.090 Uiso 1 1 calc R U . . .
H10B H 0.425140 1.085885 0.336922 0.090 Uiso 1 1 calc R U . . .
H10C H 0.400736 0.959586 0.323805 0.090 Uiso 1 1 calc R U . . .
C21 C 0.37100(19) 0.3071(3) 0.39953(12) 0.0554(10) Uani 1 1 d . . . . .
H21A H 0.341060 0.244172 0.406776 0.083 Uiso 1 1 calc R U . . .
H21B H 0.414059 0.303713 0.420125 0.083 Uiso 1 1 calc R U . . .
H21C H 0.381272 0.301697 0.366848 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3131(2) 0.4285(4) 0.45801(11) 0.0667(12) Uani 1 1 d . . . . .
H22A H 0.292918 0.502993 0.463026 0.100 Uiso 1 1 calc R U . . .
H22B H 0.354012 0.417813 0.480189 0.100 Uiso 1 1 calc R U . . .
H22C H 0.279185 0.369464 0.462872 0.100 Uiso 1 1 calc R U . . .
C25 C 0.09784(18) 0.7213(3) 0.30264(15) 0.0636(11) Uani 1 1 d . . . . .
H25A H 0.071409 0.673537 0.279494 0.095 Uiso 1 1 calc R U . . .
H25B H 0.090320 0.801137 0.294348 0.095 Uiso 1 1 calc R U . . .
H25C H 0.082623 0.707233 0.333685 0.095 Uiso 1 1 calc R U . . .
C29 C 0.1586(2) 1.0282(4) 0.39190(15) 0.0710(12) Uani 1 1 d . . . . .
H29A H 0.142639 1.105934 0.397917 0.085 Uiso 1 1 calc R U . . .
H29B H 0.120136 0.974812 0.395040 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5095(2) 1.0490(4) 0.41541(17) 0.0826(14) Uani 1 1 d D U . . .
H9A H 0.512818 1.035181 0.449210 0.124 Uiso 1 1 calc R U . . .
H9B H 0.495236 1.127445 0.409027 0.124 Uiso 1 1 calc R U . . .
H9C H 0.554521 1.035863 0.403807 0.124 Uiso 1 1 calc R U . . .
C24 C 0.1995(2) 0.7123(4) 0.25378(14) 0.0766(14) Uani 1 1 d . . . . .
H24A H 0.249470 0.701548 0.254890 0.115 Uiso 1 1 calc R U . . .
H24B H 0.187688 0.789442 0.243391 0.115 Uiso 1 1 calc R U . . .
H24C H 0.176222 0.657934 0.231813 0.115 Uiso 1 1 calc R U . . .
H2A H 0.3351(17) 0.752(3) 0.5767(12) 0.052(10) Uiso 1 1 d . . . . .
H2B H 0.3075(14) 0.874(3) 0.5661(10) 0.032(9) Uiso 1 1 d . . . . .
H1A H 0.3550(14) 0.883(3) 0.4953(10) 0.028(8) Uiso 1 1 d . . . . .
H1B H 0.3841(19) 0.752(3) 0.5053(13) 0.065(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4793(8) . ?
Ni1 Mg1 2.4793(8) 7_566 ?
Ni1 C2 1.922(3) . ?
Ni1 C2 1.922(3) 7_566 ?
Ni1 C1 1.930(3) . ?
Ni1 C1 1.930(3) 7_566 ?
P1 N1 1.721(2) . ?
P1 C11 1.864(3) . ?
P1 C8 1.885(4) . ?
Mg1 O1 2.069(2) . ?
Mg1 N1 2.143(2) . ?
Mg1 N2 2.102(2) . ?
Mg1 C3 2.562(3) . ?
Mg1 C2 2.522(3) 7_566 ?
Mg1 C1 2.462(3) . ?
O1 C27 1.433(3) . ?
O1 C26 1.447(3) . ?
N1 C3 1.345(3) . ?
N2 C14 1.414(3) . ?
N2 C3 1.333(3) . ?
C15 C14 1.404(4) . ?
C15 C23 1.517(4) . ?
C15 C16 1.389(4) . ?
C14 C19 1.410(4) . ?
C3 C4 1.560(4) . ?
C19 C18 1.387(4) . ?
C19 C20 1.514(4) . ?
C4 C7 1.532(4) . ?
C4 C5 1.523(4) . ?
C4 C6 1.549(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.369(4) . ?
C11 H11 0.9800 . ?
C11 C13 1.520(4) . ?
C11 C12 1.533(4) . ?
C2 C1 1.472(4) . ?
C2 H2A 0.99(3) . ?
C2 H2B 0.90(3) . ?
C23 H23 0.9800 . ?
C23 C25 1.522(4) . ?
C23 C24 1.520(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 H1A 0.92(3) . ?
C1 H1B 1.01(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.379(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.522(4) . ?
C20 C22 1.521(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.497(5) . ?
C17 H17 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C10 1.549(5) . ?
C8 C9 1.491(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C29 1.485(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.514(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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 180.0 . 7_566 ?
C2 Ni1 Mg1 111.42(9) . . ?
C2 Ni1 Mg1 111.42(9) 7_566 7_566 ?
C2 Ni1 Mg1 68.58(9) . 7_566 ?
C2 Ni1 Mg1 68.58(9) 7_566 . ?
C2 Ni1 C2 180.0 . 7_566 ?
C2 Ni1 C1 135.07(12) . 7_566 ?
C2 Ni1 C1 44.92(12) . . ?
C2 Ni1 C1 135.08(12) 7_566 . ?
C2 Ni1 C1 44.93(12) 7_566 7_566 ?
C1 Ni1 Mg1 66.53(9) 7_566 7_566 ?
C1 Ni1 Mg1 66.54(9) . . ?
C1 Ni1 Mg1 113.46(9) . 7_566 ?
C1 Ni1 Mg1 113.47(9) 7_566 . ?
C1 Ni1 C1 180.0 . 7_566 ?
N1 P1 C11 100.59(12) . . ?
N1 P1 C8 98.79(14) . . ?
C11 P1 C8 101.19(15) . . ?
Ni1 Mg1 C3 148.29(7) . . ?
Ni1 Mg1 C2 45.18(7) . 7_566 ?
O1 Mg1 Ni1 101.96(6) . . ?
O1 Mg1 N1 101.01(9) . . ?
O1 Mg1 N2 110.04(9) . . ?
O1 Mg1 C3 109.04(8) . . ?
O1 Mg1 C2 95.37(11) . 7_566 ?
O1 Mg1 C1 102.71(12) . . ?
N1 Mg1 Ni1 146.20(7) . . ?
N1 Mg1 C3 31.64(8) . . ?
N1 Mg1 C2 153.98(11) . 7_566 ?
N1 Mg1 C1 104.62(10) . . ?
N2 Mg1 Ni1 129.27(7) . . ?
N2 Mg1 N1 62.90(9) . . ?
N2 Mg1 C3 31.28(8) . . ?
N2 Mg1 C2 92.57(10) . 7_566 ?
N2 Mg1 C1 146.51(12) . . ?
C2 Mg1 C3 123.24(11) 7_566 . ?
C1 Mg1 Ni1 45.98(8) . . ?
C1 Mg1 C3 129.12(11) . . ?
C1 Mg1 C2 91.15(11) . 7_566 ?
C27 O1 Mg1 132.10(18) . . ?
C27 O1 C26 104.8(2) . . ?
C26 O1 Mg1 122.14(18) . . ?
P1 N1 Mg1 139.93(13) . . ?
C3 N1 P1 128.32(19) . . ?
C3 N1 Mg1 91.66(16) . . ?
C14 N2 Mg1 133.41(17) . . ?
C3 N2 Mg1 93.79(16) . . ?
C3 N2 C14 130.1(2) . . ?
C14 C15 C23 120.8(3) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 C23 120.2(3) . . ?
C15 C14 N2 119.6(2) . . ?
C15 C14 C19 119.5(3) . . ?
C19 C14 N2 120.3(2) . . ?
N1 C3 Mg1 56.70(13) . . ?
N1 C3 C4 122.9(2) . . ?
N2 C3 Mg1 54.93(13) . . ?
N2 C3 N1 111.6(2) . . ?
N2 C3 C4 125.3(2) . . ?
C4 C3 Mg1 178.1(2) . . ?
C14 C19 C20 121.7(3) . . ?
C18 C19 C14 118.9(3) . . ?
C18 C19 C20 119.4(3) . . ?
C7 C4 C3 114.6(2) . . ?
C7 C4 C6 106.6(2) . . ?
C5 C4 C3 112.2(2) . . ?
C5 C4 C7 106.5(3) . . ?
C5 C4 C6 110.4(3) . . ?
C6 C4 C3 106.3(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
P1 C11 H11 108.7 . . ?
C13 C11 P1 110.9(2) . . ?
C13 C11 H11 108.7 . . ?
C13 C11 C12 110.0(3) . . ?
C12 C11 P1 109.8(2) . . ?
C12 C11 H11 108.7 . . ?
Ni1 C2 Mg1 66.24(9) . 7_566 ?
Ni1 C2 H2A 121.0(19) . . ?
Ni1 C2 H2B 122.2(18) . . ?
Mg1 C2 H2A 85.1(19) 7_566 . ?
Mg1 C2 H2B 91.5(18) 7_566 . ?
C1 C2 Ni1 67.84(17) . . ?
C1 C2 Mg1 134.0(2) . 7_566 ?
C1 C2 H2A 117.3(19) . . ?
C1 C2 H2B 115.1(19) . . ?
H2A C2 H2B 108(3) . . ?
C15 C23 H23 107.1 . . ?
C15 C23 C25 113.5(3) . . ?
C15 C23 C24 112.0(3) . . ?
C25 C23 H23 107.1 . . ?
C24 C23 H23 107.1 . . ?
C24 C23 C25 109.5(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 . . ?
Ni1 C1 Mg1 67.49(10) . . ?
Ni1 C1 H1A 121.8(18) . . ?
Ni1 C1 H1B 117(2) . . ?
Mg1 C1 H1A 85.6(17) . . ?
Mg1 C1 H1B 91(2) . . ?
C2 C1 Ni1 67.24(17) . . ?
C2 C1 Mg1 134.7(2) . . ?
C2 C1 H1A 116.8(18) . . ?
C2 C1 H1B 112(2) . . ?
H1A C1 H1B 114(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C19 C20 H20 107.2 . . ?
C19 C20 C21 114.1(3) . . ?
C19 C20 C22 110.3(3) . . ?
C21 C20 H20 107.2 . . ?
C22 C20 H20 107.2 . . ?
C22 C20 C21 110.5(3) . . ?
O1 C27 H27A 110.6 . . ?
O1 C27 H27B 110.6 . . ?
O1 C27 C28 105.5(3) . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P1 C8 H8 107.4 . . ?
C10 C8 P1 106.2(3) . . ?
C10 C8 H8 107.4 . . ?
C9 C8 P1 117.7(3) . . ?
C9 C8 H8 107.4 . . ?
C9 C8 C10 110.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C26 H26A 110.9 . . ?
O1 C26 H26B 110.9 . . ?
O1 C26 C29 104.4(3) . . ?
H26A C26 H26B 108.9 . . ?
C29 C26 H26A 110.9 . . ?
C29 C26 H26B 110.9 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C27 C28 C29 104.5(3) . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
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 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C29 C28 105.3(3) . . ?
C26 C29 H29A 110.7 . . ?
C26 C29 H29B 110.7 . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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 C2 C1 Mg1 3.2(3) . . . . ?
P1 N1 C3 Mg1 177.1(3) . . . . ?
P1 N1 C3 N2 179.38(19) . . . . ?
P1 N1 C3 C4 -5.1(4) . . . . ?
Mg1 O1 C27 C28 131.1(2) . . . . ?
Mg1 O1 C26 C29 -130.5(3) . . . . ?
Mg1 N1 C3 N2 2.3(2) . . . . ?
Mg1 N1 C3 C4 177.8(2) . . . . ?
Mg1 N2 C14 C15 85.7(3) . . . . ?
Mg1 N2 C14 C19 -86.1(3) . . . . ?
Mg1 N2 C3 N1 -2.4(2) . . . . ?
Mg1 N2 C3 C4 -177.7(2) . . . . ?
Mg1 C2 C1 Ni1 3.1(3) 7_566 . . . ?
Mg1 C2 C1 Mg1 6.3(7) 7_566 . . . ?
O1 C27 C28 C29 20.4(4) . . . . ?
O1 C26 C29 C28 -25.8(4) . . . . ?
N1 P1 C11 C13 53.0(2) . . . . ?
N1 P1 C11 C12 174.9(2) . . . . ?
N1 P1 C8 C10 -84.1(2) . . . . ?
N1 P1 C8 C9 151.6(3) . . . . ?
N1 C3 C4 C7 179.9(3) . . . . ?
N1 C3 C4 C5 58.3(4) . . . . ?
N1 C3 C4 C6 -62.5(3) . . . . ?
N2 C14 C19 C18 174.3(3) . . . . ?
N2 C14 C19 C20 -2.7(4) . . . . ?
N2 C3 C4 C7 -5.2(4) . . . . ?
N2 C3 C4 C5 -126.8(3) . . . . ?
N2 C3 C4 C6 112.3(3) . . . . ?
C15 C14 C19 C18 2.5(4) . . . . ?
C15 C14 C19 C20 -174.5(3) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C14 N2 C3 Mg1 -163.0(3) . . . . ?
C14 N2 C3 N1 -165.3(2) . . . . ?
C14 N2 C3 C4 19.3(4) . . . . ?
C14 C15 C23 C25 -140.7(3) . . . . ?
C14 C15 C23 C24 94.5(3) . . . . ?
C14 C15 C16 C17 1.9(4) . . . . ?
C14 C19 C18 C17 0.1(4) . . . . ?
C14 C19 C20 C21 -139.0(3) . . . . ?
C14 C19 C20 C22 96.0(3) . . . . ?
C3 N2 C14 C15 -118.0(3) . . . . ?
C3 N2 C14 C19 70.2(4) . . . . ?
C19 C18 C17 C16 -1.6(5) . . . . ?
C18 C19 C20 C21 44.1(4) . . . . ?
C18 C19 C20 C22 -80.9(4) . . . . ?
C11 P1 N1 Mg1 52.3(2) . . . . ?
C11 P1 N1 C3 -123.2(2) . . . . ?
C11 P1 C8 C10 173.2(2) . . . . ?
C11 P1 C8 C9 48.9(3) . . . . ?
C23 C15 C14 N2 3.6(4) . . . . ?
C23 C15 C14 C19 175.5(2) . . . . ?
C23 C15 C16 C17 -177.0(3) . . . . ?
C16 C15 C14 N2 -175.3(2) . . . . ?
C16 C15 C14 C19 -3.5(4) . . . . ?
C16 C15 C23 C25 38.2(4) . . . . ?
C16 C15 C23 C24 -86.5(4) . . . . ?
C20 C19 C18 C17 177.1(3) . . . . ?
C27 O1 C26 C29 39.4(4) . . . . ?
C27 C28 C29 C26 3.5(4) . . . . ?
C8 P1 N1 Mg1 -50.9(2) . . . . ?
C8 P1 N1 C3 133.6(3) . . . . ?
C8 P1 C11 C13 154.3(2) . . . . ?
C8 P1 C11 C12 -83.9(3) . . . . ?
C26 O1 C27 C28 -37.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga220920b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2408334'
loop_
_audit_author_name
_audit_author_address
'Yanping Cai'
;Soochow University
China
;
_audit_update_record             
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_audit_creation_date             2024-11-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0759(14)
_cell_length_b                   18.5965(17)
_cell_length_c                   20.2198(16)
_cell_angle_alpha                110.227(3)
_cell_angle_beta                 101.922(4)
_cell_angle_gamma                108.780(4)
_cell_volume                     4702.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      56.87
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13971
_reflns_number_total             19250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.105
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
