# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Ramachandran Azhakar'
'Jamie F. Bickley'
'Alexander Steiner'

_publ_contact_author_name        'Prof Vadapalli Chandrasekhar'
_publ_contact_author_address     
;
Indian Institute of Technology-Kanpur
Department of Chemistry
Kanpur
208 016
INDIA
;

_publ_contact_author_email       VC@IITK.AC.IN

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
A Luminescent Linear Trinuclear Magnesium Complex
Assembled from a Phosphorous-based tris Hydrazone Ligand
;

data_vc112
_database_code_depnum_ccdc_archive 'CCDC 251534'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H51 Cl9 Mg3 N12 O6 P2 S2'
_chemical_formula_weight         1446.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.065(3)
_cell_length_b                   11.168(3)
_cell_length_c                   15.436(3)
_cell_angle_alpha                72.67(3)
_cell_angle_beta                 83.03(3)
_cell_angle_gamma                61.40(2)
_cell_volume                     1598.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_type   'not applied'
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10130
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         24.25
_reflns_number_total             4733
_reflns_number_gt                3910
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+1.9620P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4733
_refine_ls_number_parameters     406
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1457
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2801(5) 0.6904(4) 0.1947(3) 0.0500(12) Uani 1 1 d . . .
H1A H 0.3558 0.6001 0.2248 0.075 Uiso 1 1 calc R . .
H1B H 0.2757 0.6965 0.1310 0.075 Uiso 1 1 calc R . .
H1C H 0.1944 0.6980 0.2229 0.075 Uiso 1 1 calc R . .
C2 C 0.4029(3) 0.7311(4) 0.3418(2) 0.0269(8) Uani 1 1 d . . .
H2 H 0.4775 0.6727 0.3124 0.032 Uiso 1 1 calc R . .
C3 C 0.4245(3) 0.7154(4) 0.4354(2) 0.0242(7) Uani 1 1 d . . .
C4 C 0.3188(3) 0.7896(3) 0.4896(2) 0.0236(7) Uani 1 1 d . . .
C5 C 0.3519(4) 0.7558(4) 0.5821(2) 0.0320(8) Uani 1 1 d . . .
H5 H 0.2827 0.7984 0.6211 0.038 Uiso 1 1 calc R . .
C6 C 0.4836(4) 0.6618(4) 0.6164(3) 0.0371(9) Uani 1 1 d . . .
H6 H 0.5028 0.6432 0.6781 0.045 Uiso 1 1 calc R . .
C7 C 0.5884(4) 0.5938(4) 0.5622(3) 0.0366(9) Uani 1 1 d . . .
H7 H 0.6785 0.5323 0.5859 0.044 Uiso 1 1 calc R . .
C8 C 0.5575(4) 0.6185(4) 0.4731(3) 0.0333(9) Uani 1 1 d . . .
H8 H 0.6267 0.5698 0.4364 0.040 Uiso 1 1 calc R . .
C9 C 0.3726(4) 1.1129(5) 0.1208(3) 0.0420(10) Uani 1 1 d . . .
H9A H 0.3267 1.2124 0.0873 0.063 Uiso 1 1 calc R . .
H9B H 0.4294 1.0571 0.0801 0.063 Uiso 1 1 calc R . .
H9C H 0.4301 1.0999 0.1690 0.063 Uiso 1 1 calc R . .
C10 C 0.1819(4) 1.2316(4) 0.2419(2) 0.0308(8) Uani 1 1 d . . .
H10 H 0.2398 1.2653 0.2057 0.037 Uiso 1 1 calc R . .
C11 C 0.0979(4) 1.3097(4) 0.3061(3) 0.0290(8) Uani 1 1 d . . .
C12 C 0.0121(3) 1.2693(4) 0.3704(2) 0.0252(8) Uani 1 1 d . . .
C13 C -0.0704(4) 1.3626(4) 0.4226(3) 0.0312(8) Uani 1 1 d . . .
H13 H -0.1288 1.3386 0.4655 0.037 Uiso 1 1 calc R . .
C14 C -0.0678(4) 1.4878(4) 0.4123(3) 0.0359(9) Uani 1 1 d . . .
H14 H -0.1260 1.5489 0.4472 0.043 Uiso 1 1 calc R . .
C15 C 0.0196(4) 1.5256(4) 0.3512(3) 0.0418(10) Uani 1 1 d . . .
H15 H 0.0226 1.6103 0.3456 0.050 Uiso 1 1 calc R . .
C16 C 0.1018(4) 1.4366(4) 0.2990(3) 0.0388(9) Uani 1 1 d . . .
H16 H 0.1616 1.4610 0.2578 0.047 Uiso 1 1 calc R . .
C17 C -0.0234(4) 1.1525(5) 0.0579(3) 0.0458(11) Uani 1 1 d . . .
H17A H -0.1071 1.1511 0.0469 0.069 Uiso 1 1 calc R . .
H17B H 0.0243 1.1633 0.0014 0.069 Uiso 1 1 calc R . .
H17C H -0.0463 1.2313 0.0823 0.069 Uiso 1 1 calc R . .
C18 C -0.0958(4) 0.9717(4) 0.2092(2) 0.0306(8) Uani 1 1 d . . .
H18 H -0.1238 0.9786 0.1520 0.037 Uiso 1 1 calc R . .
C19 C -0.1762(4) 0.9420(4) 0.2854(2) 0.0299(8) Uani 1 1 d . . .
C20 C -0.1478(3) 0.9254(3) 0.3764(2) 0.0230(7) Uani 1 1 d . . .
C21 C -0.2373(4) 0.8988(4) 0.4426(2) 0.0292(8) Uani 1 1 d . . .
H21 H -0.2203 0.8868 0.5036 0.035 Uiso 1 1 calc R . .
C22 C -0.3496(4) 0.8897(4) 0.4208(3) 0.0384(10) Uani 1 1 d . . .
H22 H -0.4093 0.8750 0.4666 0.046 Uiso 1 1 calc R . .
C23 C -0.3751(5) 0.9020(6) 0.3317(3) 0.0566(14) Uani 1 1 d . . .
H23 H -0.4500 0.8931 0.3171 0.068 Uiso 1 1 calc R . .
C24 C -0.2895(5) 0.9274(6) 0.2655(3) 0.0508(12) Uani 1 1 d . . .
H24 H -0.3062 0.9354 0.2053 0.061 Uiso 1 1 calc R . .
Mg1 Mg 0.10518(10) 0.98329(11) 0.32840(7) 0.0211(3) Uani 1 1 d . . .
Mg2 Mg 0.0000 1.0000 0.5000 0.0214(4) Uani 1 2 d S . .
N1 N 0.3020(3) 0.8057(3) 0.20275(19) 0.0281(7) Uani 1 1 d . . .
N2 N 0.2912(3) 0.8175(3) 0.29483(18) 0.0257(7) Uani 1 1 d . . .
N3 N 0.2701(3) 1.0671(3) 0.1599(2) 0.0314(7) Uani 1 1 d . . .
N4 N 0.1848(3) 1.1215(3) 0.22959(19) 0.0253(7) Uani 1 1 d . . .
N5 N 0.0656(3) 1.0196(3) 0.12301(18) 0.0262(7) Uani 1 1 d . . .
N6 N 0.0100(3) 0.9896(3) 0.21133(18) 0.0236(6) Uani 1 1 d . . .
O1 O 0.1952(2) 0.8854(2) 0.45577(15) 0.0256(5) Uani 1 1 d . . .
O2 O 0.0087(2) 1.1486(2) 0.38187(15) 0.0253(5) Uani 1 1 d . . .
O3 O -0.0423(2) 0.9360(3) 0.39805(15) 0.0263(5) Uani 1 1 d . . .
P1 P 0.23615(9) 0.96040(10) 0.12258(6) 0.0252(2) Uani 1 1 d . . .
S1 S 0.30968(10) 0.94215(11) 0.00500(6) 0.0369(3) Uani 1 1 d . . .
C25 C 0.7939(5) 0.5684(6) 0.1744(3) 0.0563(13) Uani 1 1 d . . .
H25 H 0.8278 0.5763 0.2278 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.63501(15) 0.71846(17) 0.13761(11) 0.0801(5) Uani 1 1 d . . .
Cl2 Cl 0.91304(16) 0.5590(2) 0.08896(11) 0.0932(6) Uani 1 1 d . . .
Cl3 Cl 0.7690(2) 0.4192(2) 0.20665(13) 0.1009(7) Uani 1 1 d . . .
C26 C 0.4824(12) 0.4088(16) 0.0356(11) 0.102(6) Uani 0.50 1 d PDU A -1
H26 H 0.5058 0.3463 -0.0043 0.122 Uiso 0.50 1 calc PR A -1
Cl4 Cl 0.2990(3) 0.4942(3) 0.0439(2) 0.0823(9) Uani 0.50 1 d PDU A -1
Cl5 Cl 0.5419(8) 0.5296(7) -0.0152(5) 0.141(2) Uani 0.50 1 d PDU A -1
Cl6 Cl 0.5592(3) 0.3041(4) 0.1376(2) 0.0822(9) Uani 0.50 1 d PDU A -1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.079(3) 0.035(2) 0.032(2) -0.0113(19) -0.006(2) -0.021(2)
C2 0.0221(17) 0.0289(18) 0.0260(18) -0.0082(15) 0.0061(14) -0.0099(15)
C3 0.0230(17) 0.0279(17) 0.0221(17) -0.0046(14) -0.0008(13) -0.0133(14)
C4 0.0238(17) 0.0239(16) 0.0232(17) -0.0040(14) 0.0007(13) -0.0128(14)
C5 0.035(2) 0.0316(19) 0.0235(18) -0.0058(15) -0.0014(15) -0.0120(16)
C6 0.045(2) 0.036(2) 0.0253(19) -0.0005(17) -0.0121(17) -0.0164(18)
C7 0.0282(19) 0.036(2) 0.036(2) -0.0003(17) -0.0119(16) -0.0102(16)
C8 0.0241(18) 0.0331(19) 0.033(2) -0.0042(16) -0.0010(15) -0.0081(16)
C9 0.035(2) 0.066(3) 0.040(2) -0.025(2) 0.0177(18) -0.033(2)
C10 0.0324(19) 0.039(2) 0.0254(19) -0.0074(16) 0.0071(15) -0.0219(17)
C11 0.0297(18) 0.0310(19) 0.0290(19) -0.0100(16) 0.0006(15) -0.0154(15)
C12 0.0245(17) 0.0294(18) 0.0199(17) -0.0054(15) -0.0032(13) -0.0111(14)
C13 0.0298(19) 0.036(2) 0.0275(19) -0.0131(16) 0.0032(15) -0.0133(16)
C14 0.033(2) 0.036(2) 0.039(2) -0.0189(18) -0.0032(17) -0.0104(17)
C15 0.050(2) 0.036(2) 0.050(3) -0.0171(19) -0.001(2) -0.025(2)
C16 0.043(2) 0.042(2) 0.043(2) -0.0172(19) 0.0090(18) -0.0273(19)
C17 0.034(2) 0.051(2) 0.032(2) 0.0080(19) 0.0003(17) -0.0148(19)
C18 0.033(2) 0.046(2) 0.0176(17) -0.0076(16) -0.0016(14) -0.0224(17)
C19 0.0293(19) 0.044(2) 0.0233(18) -0.0055(16) -0.0010(14) -0.0236(17)
C20 0.0223(17) 0.0220(16) 0.0244(17) -0.0055(14) 0.0004(13) -0.0105(14)
C21 0.0309(19) 0.0353(19) 0.0237(18) -0.0053(16) 0.0025(15) -0.0193(16)
C22 0.036(2) 0.053(2) 0.034(2) -0.0049(18) 0.0058(16) -0.0319(19)
C23 0.057(3) 0.102(4) 0.038(2) -0.006(3) -0.003(2) -0.065(3)
C24 0.054(3) 0.090(4) 0.028(2) -0.007(2) -0.0040(19) -0.054(3)
Mg1 0.0198(5) 0.0285(6) 0.0158(5) -0.0082(5) 0.0027(4) -0.0113(5)
Mg2 0.0211(8) 0.0298(8) 0.0150(7) -0.0086(6) 0.0037(6) -0.0124(7)
N1 0.0292(15) 0.0336(16) 0.0166(14) -0.0103(13) 0.0041(12) -0.0097(13)
N2 0.0255(15) 0.0323(16) 0.0156(14) -0.0086(12) 0.0017(11) -0.0097(13)
N3 0.0296(16) 0.0453(18) 0.0265(16) -0.0157(14) 0.0155(13) -0.0229(14)
N4 0.0265(15) 0.0343(16) 0.0198(14) -0.0111(13) 0.0070(11) -0.0171(13)
N5 0.0255(15) 0.0367(16) 0.0137(14) -0.0029(12) 0.0019(11) -0.0152(13)
N6 0.0228(14) 0.0313(15) 0.0159(14) -0.0065(12) 0.0035(11) -0.0125(12)
O1 0.0204(12) 0.0341(13) 0.0172(11) -0.0078(10) 0.0005(9) -0.0084(10)
O2 0.0308(13) 0.0269(12) 0.0201(12) -0.0093(10) 0.0056(10) -0.0143(10)
O3 0.0256(12) 0.0420(14) 0.0198(12) -0.0125(11) 0.0046(9) -0.0207(11)
P1 0.0232(5) 0.0351(5) 0.0166(4) -0.0089(4) 0.0046(3) -0.0130(4)
S1 0.0350(5) 0.0563(6) 0.0199(5) -0.0156(4) 0.0092(4) -0.0209(5)
C25 0.050(3) 0.081(3) 0.039(2) -0.012(2) 0.000(2) -0.034(3)
Cl1 0.0588(8) 0.0855(10) 0.0743(10) -0.0282(8) 0.0061(7) -0.0143(7)
Cl2 0.0612(9) 0.1254(14) 0.0634(9) -0.0110(9) 0.0220(7) -0.0338(9)
Cl3 0.1167(14) 0.1051(13) 0.0844(12) 0.0257(10) -0.0368(10) -0.0754(12)
C26 0.111(7) 0.088(7) 0.095(7) -0.039(5) 0.018(5) -0.033(5)
Cl4 0.089(2) 0.0564(15) 0.091(2) -0.0312(15) -0.0233(16) -0.0133(14)
Cl5 0.197(4) 0.132(4) 0.137(4) -0.043(3) 0.041(3) -0.115(3)
Cl6 0.0786(18) 0.095(2) 0.0812(19) -0.0442(17) -0.0084(15) -0.0331(16)

_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
C1 N1 1.461(6) . ?
C2 N2 1.282(5) . ?
C2 C3 1.438(5) . ?
C3 C8 1.409(5) . ?
C3 C4 1.415(5) . ?
C4 O1 1.315(4) . ?
C4 C5 1.410(5) . ?
C5 C6 1.378(5) . ?
C6 C7 1.387(6) . ?
C7 C8 1.371(6) . ?
C9 N3 1.456(5) . ?
C10 N4 1.284(5) . ?
C10 C11 1.457(5) . ?
C11 C16 1.409(5) . ?
C11 C12 1.416(5) . ?
C12 O2 1.325(4) . ?
C12 C13 1.407(5) . ?
C13 C14 1.374(6) . ?
C14 C15 1.392(6) . ?
C15 C16 1.377(6) . ?
C17 N5 1.461(5) . ?
C18 N6 1.284(5) . ?
C18 C19 1.443(5) . ?
C19 C20 1.414(5) . ?
C19 C24 1.418(5) . ?
C20 O3 1.319(4) . ?
C20 C21 1.403(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.391(6) . ?
C23 C24 1.368(6) . ?
Mg1 O2 2.009(3) . ?
Mg1 O3 2.039(3) . ?
Mg1 O1 2.051(3) . ?
Mg1 N2 2.145(3) . ?
Mg1 N6 2.167(3) . ?
Mg1 N4 2.249(3) . ?
Mg1 Mg2 2.7828(13) . ?
Mg2 O1 2.070(2) 2_576 ?
Mg2 O1 2.070(2) . ?
Mg2 O3 2.091(2) . ?
Mg2 O3 2.091(2) 2_576 ?
Mg2 O2 2.097(2) . ?
Mg2 O2 2.097(2) 2_576 ?
Mg2 Mg1 2.7828(13) 2_576 ?
N1 N2 1.452(4) . ?
N1 P1 1.670(3) . ?
N3 N4 1.419(4) . ?
N3 P1 1.667(3) . ?
N5 N6 1.440(4) . ?
N5 P1 1.674(3) . ?
P1 S1 1.9237(13) . ?
C25 Cl3 1.736(6) . ?
C25 Cl2 1.737(5) . ?
C25 Cl1 1.754(5) . ?
C26 Cl6 1.686(13) . ?
C26 Cl5 1.721(13) . ?
C26 Cl4 1.789(13) . ?

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 C2 C3 126.0(3) . . ?
C8 C3 C4 120.1(3) . . ?
C8 C3 C2 116.9(3) . . ?
C4 C3 C2 123.0(3) . . ?
O1 C4 C5 121.2(3) . . ?
O1 C4 C3 121.8(3) . . ?
C5 C4 C3 116.9(3) . . ?
C6 C5 C4 121.2(4) . . ?
C5 C6 C7 121.6(4) . . ?
C8 C7 C6 118.5(3) . . ?
C7 C8 C3 121.5(4) . . ?
N4 C10 C11 126.7(3) . . ?
C16 C11 C12 119.7(3) . . ?
C16 C11 C10 115.5(3) . . ?
C12 C11 C10 124.7(3) . . ?
O2 C12 C13 120.6(3) . . ?
O2 C12 C11 122.0(3) . . ?
C13 C12 C11 117.5(3) . . ?
C14 C13 C12 121.6(4) . . ?
C13 C14 C15 121.0(4) . . ?
C16 C15 C14 118.8(4) . . ?
C15 C16 C11 121.4(4) . . ?
N6 C18 C19 126.8(3) . . ?
C20 C19 C24 119.4(3) . . ?
C20 C19 C18 124.4(3) . . ?
C24 C19 C18 116.2(3) . . ?
O3 C20 C21 121.2(3) . . ?
O3 C20 C19 121.4(3) . . ?
C21 C20 C19 117.4(3) . . ?
C22 C21 C20 121.9(3) . . ?
C21 C22 C23 120.6(4) . . ?
C24 C23 C22 118.9(4) . . ?
C23 C24 C19 121.7(4) . . ?
O2 Mg1 O3 81.00(10) . . ?
O2 Mg1 O1 81.11(10) . . ?
O3 Mg1 O1 79.67(10) . . ?
O2 Mg1 N2 150.37(12) . . ?
O3 Mg1 N2 119.50(12) . . ?
O1 Mg1 N2 82.04(11) . . ?
O2 Mg1 N6 118.11(11) . . ?
O3 Mg1 N6 83.80(11) . . ?
O1 Mg1 N6 152.29(12) . . ?
N2 Mg1 N6 87.03(12) . . ?
O2 Mg1 N4 84.07(11) . . ?
O3 Mg1 N4 155.40(11) . . ?
O1 Mg1 N4 117.20(11) . . ?
N2 Mg1 N4 82.21(11) . . ?
N6 Mg1 N4 86.16(11) . . ?
O2 Mg1 Mg2 48.68(7) . . ?
O3 Mg1 Mg2 48.45(7) . . ?
O1 Mg1 Mg2 47.82(7) . . ?
N2 Mg1 Mg2 127.75(9) . . ?
N6 Mg1 Mg2 129.17(8) . . ?
N4 Mg1 Mg2 128.87(9) . . ?
O1 Mg2 O1 180.0 2_576 . ?
O1 Mg2 O3 101.98(9) 2_576 . ?
O1 Mg2 O3 78.02(9) . . ?
O1 Mg2 O3 78.02(9) 2_576 2_576 ?
O1 Mg2 O3 101.98(9) . 2_576 ?
O3 Mg2 O3 180.000(1) . 2_576 ?
O1 Mg2 O2 101.39(9) 2_576 . ?
O1 Mg2 O2 78.61(9) . . ?
O3 Mg2 O2 77.77(9) . . ?
O3 Mg2 O2 102.23(9) 2_576 . ?
O1 Mg2 O2 78.61(9) 2_576 2_576 ?
O1 Mg2 O2 101.39(9) . 2_576 ?
O3 Mg2 O2 102.23(9) . 2_576 ?
O3 Mg2 O2 77.77(9) 2_576 2_576 ?
O2 Mg2 O2 180.000(1) . 2_576 ?
O1 Mg2 Mg1 132.78(7) 2_576 . ?
O1 Mg2 Mg1 47.22(7) . . ?
O3 Mg2 Mg1 46.85(7) . . ?
O3 Mg2 Mg1 133.15(7) 2_576 . ?
O2 Mg2 Mg1 46.03(7) . . ?
O2 Mg2 Mg1 133.97(7) 2_576 . ?
O1 Mg2 Mg1 47.22(7) 2_576 2_576 ?
O1 Mg2 Mg1 132.78(7) . 2_576 ?
O3 Mg2 Mg1 133.15(7) . 2_576 ?
O3 Mg2 Mg1 46.85(7) 2_576 2_576 ?
O2 Mg2 Mg1 133.97(7) . 2_576 ?
O2 Mg2 Mg1 46.03(7) 2_576 2_576 ?
Mg1 Mg2 Mg1 180.0 . 2_576 ?
N2 N1 C1 113.6(3) . . ?
N2 N1 P1 114.7(2) . . ?
C1 N1 P1 119.2(3) . . ?
C2 N2 N1 112.5(3) . . ?
C2 N2 Mg1 129.8(3) . . ?
N1 N2 Mg1 117.4(2) . . ?
N4 N3 C9 120.2(3) . . ?
N4 N3 P1 115.8(2) . . ?
C9 N3 P1 123.9(3) . . ?
C10 N4 N3 116.7(3) . . ?
C10 N4 Mg1 124.4(2) . . ?
N3 N4 Mg1 117.4(2) . . ?
N6 N5 C17 116.1(3) . . ?
N6 N5 P1 114.9(2) . . ?
C17 N5 P1 119.8(2) . . ?
C18 N6 N5 113.0(3) . . ?
C18 N6 Mg1 127.9(2) . . ?
N5 N6 Mg1 119.2(2) . . ?
C4 O1 Mg1 135.6(2) . . ?
C4 O1 Mg2 139.4(2) . . ?
Mg1 O1 Mg2 84.96(9) . . ?
C12 O2 Mg1 135.8(2) . . ?
C12 O2 Mg2 131.1(2) . . ?
Mg1 O2 Mg2 85.30(9) . . ?
C20 O3 Mg1 135.7(2) . . ?
C20 O3 Mg2 135.0(2) . . ?
Mg1 O3 Mg2 84.70(9) . . ?
N3 P1 N1 104.93(16) . . ?
N3 P1 N5 108.60(16) . . ?
N1 P1 N5 105.78(15) . . ?
N3 P1 S1 113.11(11) . . ?
N1 P1 S1 112.41(11) . . ?
N5 P1 S1 111.54(11) . . ?
Cl3 C25 Cl2 111.8(3) . . ?
Cl3 C25 Cl1 108.5(3) . . ?
Cl2 C25 Cl1 110.1(3) . . ?
Cl6 C26 Cl5 112.7(8) . . ?
Cl6 C26 Cl4 111.1(8) . . ?
Cl5 C26 Cl4 111.5(8) . . ?

_diffrn_measured_fraction_theta_max 0.918
_diffrn_reflns_theta_full        24.25
_diffrn_measured_fraction_theta_full 0.918
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.074