# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- PCM-11.CIF'

_publ_contact_author             'Dr. Simon M. Humphrey'

_publ_contact_author_email       smh@cm.utexas.edu
loop_
_publ_author_name
'Alisha M. Bohnsack'
'Ana J. Nunez'
'Peter W. Hatfield'
'Jong-San Chang'
'Simon M. Humphrey'
_publ_contact_author_name        'Dr. Simon M. Humphrey'

data_sh0803b
_database_code_depnum_ccdc_archive 'CCDC 788656'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            PCM-11
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H26 Mg4 O20 P2, C3 H7 N O'
_chemical_formula_sum            'C45 H33 Mg4 N O21 P2'
_chemical_formula_weight         1082.90

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.5792(4)
_cell_length_b                   13.8958(4)
_cell_length_c                   20.7478(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.8821(13)
_cell_angle_gamma                90.00
_cell_volume                     3783.66(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    17239
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      25.03

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_diffrn_reflns_number            21285
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.56
_diffrn_reflns_theta_max         24.00
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.992
_reflns_number_total             5893
_reflns_number_gt                4012
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_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^)+(0.1603P)^2^+0.0000P] 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    fixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5893
_refine_ls_number_parameters     328
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2384
_refine_ls_wR_factor_gt          0.2160
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.094

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
P1 P 0.73596(7) -0.03705(8) -0.18150(5) 0.0251(3) Uani 1 1 d . . .
Mg1 Mg 0.65386(10) -0.13395(10) -0.04953(6) 0.0273(4) Uani 1 1 d . . .
Mg2 Mg 0.40507(10) -0.04299(10) -0.05170(7) 0.0297(4) Uani 1 1 d . . .
O1P O 0.6788(2) -0.0623(2) -0.13157(13) 0.0306(7) Uani 1 1 d . . .
O1 O 0.6285(2) -0.4169(2) -0.39263(14) 0.0381(8) Uani 1 1 d . . .
O2 O 0.6305(2) -0.2970(2) -0.46473(14) 0.0395(8) Uani 1 1 d . . .
O3 O 1.2143(2) 0.0774(2) -0.01136(14) 0.0369(8) Uani 1 1 d . . .
O4 O 1.2482(2) -0.0558(2) -0.06207(16) 0.0441(8) Uani 1 1 d . . .
O5 O 0.6084(2) 0.3709(2) -0.36522(16) 0.0484(9) Uani 1 1 d . . .
O6 O 0.4616(2) 0.2857(2) -0.38969(14) 0.0347(7) Uani 1 1 d . . .
O7 O 0.56004(19) -0.0238(2) -0.03977(12) 0.0270(6) Uani 1 1 d . . .
H7 H 0.5671 0.0262 -0.0729 0.032 Uiso 1 1 calc R . .
O8 O 0.7481(3) -0.2498(3) -0.06128(16) 0.0516(9) Uani 1 1 d . . .
O9 O 0.4168(3) -0.1781(2) 0.00115(17) 0.0516(9) Uani 1 1 d . . .
C1 C 0.7159(3) -0.1256(3) -0.24731(19) 0.0286(9) Uani 1 1 d . . .
C2 C 0.6826(4) -0.2157(4) -0.2361(2) 0.0456(12) Uani 1 1 d . . .
H2A H 0.6752 -0.2322 -0.1931 0.055 Uiso 1 1 calc R . .
C3 C 0.6598(4) -0.2827(4) -0.2870(2) 0.0469(13) Uani 1 1 d . . .
H3A H 0.6375 -0.3452 -0.2786 0.056 Uiso 1 1 calc R . .
C4 C 0.6692(3) -0.2594(3) -0.35036(19) 0.0289(9) Uani 1 1 d . . .
C5 C 0.7049(4) -0.1700(4) -0.3606(2) 0.0502(13) Uani 1 1 d . . .
H5A H 0.7136 -0.1543 -0.4034 0.060 Uiso 1 1 calc R . .
C6 C 0.7287(4) -0.1019(4) -0.3103(2) 0.0495(13) Uani 1 1 d . . .
H6A H 0.7532 -0.0402 -0.3183 0.059 Uiso 1 1 calc R . .
C7 C 0.6408(3) -0.3315(3) -0.4066(2) 0.0320(10) Uani 1 1 d . . .
C8 C 0.8707(3) -0.0229(3) -0.14608(18) 0.0258(9) Uani 1 1 d . . .
C9 C 0.9413(4) -0.0833(4) -0.1625(3) 0.0502(14) Uani 1 1 d . . .
H9A H 0.9193 -0.1314 -0.1956 0.060 Uiso 1 1 calc R . .
C10 C 1.0442(4) -0.0742(4) -0.1308(3) 0.0509(14) Uani 1 1 d . . .
H10A H 1.0923 -0.1162 -0.1423 0.061 Uiso 1 1 calc R . .
C11 C 1.0766(3) -0.0051(3) -0.0834(2) 0.0323(10) Uani 1 1 d . . .
C12 C 1.0069(3) 0.0565(4) -0.0676(2) 0.0399(11) Uani 1 1 d . . .
H12A H 1.0298 0.1057 -0.0355 0.048 Uiso 1 1 calc R . .
C13 C 0.9035(3) 0.0475(3) -0.0980(2) 0.0404(11) Uani 1 1 d . . .
H13A H 0.8557 0.0893 -0.0861 0.048 Uiso 1 1 calc R . .
C14 C 1.1901(3) 0.0061(3) -0.0495(2) 0.0326(10) Uani 1 1 d . . .
C15 C 0.6886(3) 0.0727(3) -0.2254(2) 0.0308(10) Uani 1 1 d . . .
C16 C 0.7491(3) 0.1392(4) -0.2460(3) 0.0490(14) Uani 1 1 d . . .
H16A H 0.8212 0.1333 -0.2319 0.059 Uiso 1 1 calc R . .
C17 C 0.7057(3) 0.2147(4) -0.2871(2) 0.0470(13) Uani 1 1 d . . .
H17A H 0.7482 0.2613 -0.2999 0.056 Uiso 1 1 calc R . .
C18 C 0.6007(3) 0.2228(3) -0.3099(2) 0.0332(10) Uani 1 1 d . . .
C19 C 0.5399(3) 0.1558(3) -0.2885(2) 0.0417(12) Uani 1 1 d . . .
H19A H 0.4678 0.1606 -0.3035 0.050 Uiso 1 1 calc R . .
C20 C 0.5827(3) 0.0830(3) -0.2462(2) 0.0417(12) Uani 1 1 d . . .
H20A H 0.5401 0.0392 -0.2307 0.050 Uiso 1 1 calc R . .
C21 C 0.5529(3) 0.3002(3) -0.3592(2) 0.0351(11) Uani 1 1 d . . .
N100 N 0.9729(14) -0.2517(15) 0.1758(9) 0.139(6) Uiso 0.50 1 d P . .
O100 O 0.9123(10) -0.3144(11) 0.0494(7) 0.135(4) Uiso 0.50 1 d P . .
C100 C 0.8965(18) -0.2575(17) 0.0981(11) 0.154(8) Uiso 0.50 1 d PD . .
H10B H 0.8378 -0.2175 0.0878 0.185 Uiso 0.50 1 calc PR . .
C101 C 1.036(2) -0.332(2) 0.1780(13) 0.206(13) Uiso 0.50 1 d PD . .
H10C H 1.0844 -0.3363 0.2220 0.309 Uiso 0.50 1 calc PR . .
H10D H 1.0737 -0.3258 0.1437 0.309 Uiso 0.50 1 calc PR . .
H10E H 0.9944 -0.3906 0.1697 0.309 Uiso 0.50 1 calc PR . .
C102 C 0.9456(12) -0.1868(12) 0.2132(8) 0.100(5) Uiso 0.50 1 d PD . .
H10F H 0.9924 -0.1883 0.2579 0.150 Uiso 0.50 1 calc PR . .
H10G H 0.8761 -0.2002 0.2164 0.150 Uiso 0.50 1 calc PR . .
H10H H 0.9477 -0.1230 0.1935 0.150 Uiso 0.50 1 calc PR . .

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
P1 0.0248(6) 0.0261(6) 0.0228(5) 0.0004(4) 0.0029(4) -0.0011(4)
Mg1 0.0304(7) 0.0273(8) 0.0225(7) -0.0011(5) 0.0036(6) 0.0013(6)
Mg2 0.0277(7) 0.0282(8) 0.0306(7) -0.0039(6) 0.0029(6) 0.0001(6)
O1P 0.0345(15) 0.0299(16) 0.0278(14) -0.0004(12) 0.0088(12) -0.0002(12)
O1 0.0490(18) 0.034(2) 0.0293(15) -0.0052(13) 0.0067(14) -0.0090(14)
O2 0.0550(19) 0.0344(18) 0.0262(15) -0.0047(13) 0.0052(14) -0.0031(15)
O3 0.0295(15) 0.0424(19) 0.0344(16) -0.0117(14) 0.0004(13) 0.0000(13)
O4 0.0270(16) 0.045(2) 0.055(2) -0.0110(16) 0.0018(15) 0.0015(14)
O5 0.0434(18) 0.043(2) 0.052(2) 0.0208(16) -0.0003(16) -0.0030(16)
O6 0.0357(17) 0.0307(17) 0.0348(15) 0.0063(13) 0.0039(14) 0.0041(13)
O7 0.0259(14) 0.0291(16) 0.0251(14) -0.0005(12) 0.0054(12) 0.0002(12)
O8 0.054(2) 0.050(2) 0.048(2) -0.0070(16) 0.0072(17) 0.0202(17)
O9 0.053(2) 0.040(2) 0.060(2) 0.0037(17) 0.0103(17) -0.0012(16)
C1 0.029(2) 0.030(2) 0.026(2) -0.0021(17) 0.0054(17) -0.0030(18)
C2 0.070(3) 0.040(3) 0.030(2) -0.003(2) 0.018(2) -0.009(2)
C3 0.074(3) 0.032(3) 0.035(2) -0.008(2) 0.014(2) -0.015(2)
C4 0.030(2) 0.029(2) 0.028(2) -0.0039(18) 0.0064(18) -0.0020(18)
C5 0.078(4) 0.044(3) 0.030(2) -0.004(2) 0.018(2) -0.014(3)
C6 0.082(4) 0.037(3) 0.033(2) -0.004(2) 0.021(2) -0.025(3)
C7 0.028(2) 0.038(3) 0.028(2) -0.003(2) 0.0039(18) -0.0009(19)
C8 0.023(2) 0.029(2) 0.0233(19) 0.0006(17) 0.0020(17) 0.0029(17)
C9 0.037(3) 0.049(3) 0.058(3) -0.025(3) 0.001(2) -0.004(2)
C10 0.032(2) 0.056(3) 0.062(3) -0.023(3) 0.006(2) 0.004(2)
C11 0.028(2) 0.035(3) 0.030(2) 0.0016(19) -0.0006(18) 0.0014(19)
C12 0.032(2) 0.045(3) 0.038(2) -0.020(2) 0.002(2) -0.003(2)
C13 0.034(2) 0.041(3) 0.044(3) -0.012(2) 0.005(2) 0.008(2)
C14 0.025(2) 0.041(3) 0.029(2) 0.000(2) 0.0034(18) 0.001(2)
C15 0.031(2) 0.027(2) 0.030(2) 0.0006(18) 0.0018(19) 0.0043(18)
C16 0.029(2) 0.048(3) 0.062(3) 0.023(3) -0.003(2) -0.006(2)
C17 0.036(2) 0.044(3) 0.057(3) 0.020(2) 0.005(2) -0.008(2)
C18 0.035(2) 0.033(3) 0.030(2) 0.0056(19) 0.0042(19) 0.0044(19)
C19 0.032(2) 0.046(3) 0.046(3) 0.019(2) 0.009(2) 0.007(2)
C20 0.029(2) 0.043(3) 0.053(3) 0.017(2) 0.010(2) 0.001(2)
C21 0.036(3) 0.037(3) 0.032(2) 0.0013(19) 0.008(2) 0.006(2)

_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 O1P 1.488(3) . ?
P1 C8 1.799(4) . ?
P1 C1 1.806(4) . ?
P1 C15 1.808(4) . ?
Mg1 O7 2.034(3) . ?
Mg1 O3 2.063(3) 3_755 ?
Mg1 O6 2.069(3) 2_644 ?
Mg1 O1P 2.073(3) . ?
Mg1 O2 2.099(3) 4_556 ?
Mg1 O8 2.109(3) . ?
Mg1 Mg2 3.4583(19) 3_655 ?
Mg1 Mg2 3.5966(19) . ?
Mg2 O7 2.056(3) 3_655 ?
Mg2 O5 2.068(3) 2_644 ?
Mg2 O7 2.072(3) . ?
Mg2 O1 2.083(3) 2_654 ?
Mg2 O4 2.093(3) 1_455 ?
Mg2 O9 2.159(4) . ?
Mg2 Mg2 3.136(3) 3_655 ?
Mg2 Mg1 3.4583(19) 3_655 ?
O1 C7 1.243(5) . ?
O1 Mg2 2.083(3) 2_644 ?
O2 C7 1.272(5) . ?
O2 Mg1 2.099(3) 4 ?
O3 C14 1.258(5) . ?
O3 Mg1 2.063(3) 3_755 ?
O4 C14 1.239(5) . ?
O4 Mg2 2.093(3) 1_655 ?
O5 C21 1.263(6) . ?
O5 Mg2 2.068(3) 2_654 ?
O6 C21 1.255(5) . ?
O6 Mg1 2.069(3) 2_654 ?
O7 Mg2 2.056(3) 3_655 ?
O7 H7 1.0000 . ?
C1 C2 1.372(6) . ?
C1 C6 1.401(6) . ?
C2 C3 1.382(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(7) . ?
C4 C7 1.511(6) . ?
C5 C6 1.384(7) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C9 1.380(6) . ?
C8 C13 1.386(6) . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.365(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.376(6) . ?
C11 C14 1.528(6) . ?
C12 C13 1.390(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.375(6) . ?
C15 C20 1.399(6) . ?
C16 C17 1.385(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(6) . ?
C18 C21 1.511(6) . ?
C19 C20 1.367(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
N100 C102 1.31(2) . ?
N100 C101 1.40(3) . ?
N100 C100 1.68(3) . ?
O100 C100 1.34(2) . ?
C100 H10B 0.9500 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 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
O1P P1 C8 113.55(17) . . ?
O1P P1 C1 111.18(18) . . ?
C8 P1 C1 108.85(19) . . ?
O1P P1 C15 111.62(18) . . ?
C8 P1 C15 107.84(19) . . ?
C1 P1 C15 103.22(19) . . ?
O7 Mg1 O3 96.88(12) . 3_755 ?
O7 Mg1 O6 94.07(12) . 2_644 ?
O3 Mg1 O6 168.92(13) 3_755 2_644 ?
O7 Mg1 O1P 87.66(12) . . ?
O3 Mg1 O1P 91.22(13) 3_755 . ?
O6 Mg1 O1P 90.95(12) 2_644 . ?
O7 Mg1 O2 91.57(12) . 4_556 ?
O3 Mg1 O2 87.40(13) 3_755 4_556 ?
O6 Mg1 O2 90.58(13) 2_644 4_556 ?
O1P Mg1 O2 178.33(13) . 4_556 ?
O7 Mg1 O8 178.60(13) . . ?
O3 Mg1 O8 84.52(13) 3_755 . ?
O6 Mg1 O8 84.53(13) 2_644 . ?
O1P Mg1 O8 92.27(13) . . ?
O2 Mg1 O8 88.54(14) 4_556 . ?
O7 Mg1 Mg2 32.46(7) . 3_655 ?
O3 Mg1 Mg2 69.95(9) 3_755 3_655 ?
O6 Mg1 Mg2 119.79(10) 2_644 3_655 ?
O1P Mg1 Mg2 105.63(9) . 3_655 ?
O2 Mg1 Mg2 73.01(9) 4_556 3_655 ?
O8 Mg1 Mg2 148.73(10) . 3_655 ?
O7 Mg1 Mg2 29.14(8) . . ?
O3 Mg1 Mg2 122.57(10) 3_755 . ?
O6 Mg1 Mg2 67.66(9) 2_644 . ?
O1P Mg1 Mg2 99.90(9) . . ?
O2 Mg1 Mg2 80.08(10) 4_556 . ?
O8 Mg1 Mg2 149.62(12) . . ?
Mg2 Mg1 Mg2 52.74(4) 3_655 . ?
O7 Mg2 O5 168.84(14) 3_655 2_644 ?
O7 Mg2 O7 81.11(12) 3_655 . ?
O5 Mg2 O7 92.50(13) 2_644 . ?
O7 Mg2 O1 95.61(12) 3_655 2_654 ?
O5 Mg2 O1 93.70(14) 2_644 2_654 ?
O7 Mg2 O1 91.65(13) . 2_654 ?
O7 Mg2 O4 96.92(13) 3_655 1_455 ?
O5 Mg2 O4 89.74(13) 2_644 1_455 ?
O7 Mg2 O4 177.31(14) . 1_455 ?
O1 Mg2 O4 86.71(14) 2_654 1_455 ?
O7 Mg2 O9 87.39(13) 3_655 . ?
O5 Mg2 O9 84.22(15) 2_644 . ?
O7 Mg2 O9 96.36(13) . . ?
O1 Mg2 O9 171.80(14) 2_654 . ?
O4 Mg2 O9 85.35(14) 1_455 . ?
O7 Mg2 Mg2 40.75(8) 3_655 3_655 ?
O5 Mg2 Mg2 132.22(12) 2_644 3_655 ?
O7 Mg2 Mg2 40.36(8) . 3_655 ?
O1 Mg2 Mg2 94.77(11) 2_654 3_655 ?
O4 Mg2 Mg2 137.64(12) 1_455 3_655 ?
O9 Mg2 Mg2 92.48(10) . 3_655 ?
O7 Mg2 Mg1 32.08(8) 3_655 3_655 ?
O5 Mg2 Mg1 158.92(11) 2_644 3_655 ?
O7 Mg2 Mg1 102.85(9) . 3_655 ?
O1 Mg2 Mg1 71.77(9) 2_654 3_655 ?
O4 Mg2 Mg1 74.61(10) 1_455 3_655 ?
O9 Mg2 Mg1 107.95(11) . 3_655 ?
Mg2 Mg2 Mg1 65.89(5) 3_655 3_655 ?
O7 Mg2 Mg1 98.87(8) 3_655 . ?
O5 Mg2 Mg1 71.86(10) 2_644 . ?
O7 Mg2 Mg1 28.57(8) . . ?
O1 Mg2 Mg1 111.92(10) 2_654 . ?
O4 Mg2 Mg1 154.09(11) 1_455 . ?
O9 Mg2 Mg1 75.01(10) . . ?
Mg2 Mg2 Mg1 61.37(5) 3_655 . ?
Mg1 Mg2 Mg1 127.26(4) 3_655 . ?
P1 O1P Mg1 155.45(18) . . ?
C7 O1 Mg2 134.2(3) . 2_644 ?
C7 O2 Mg1 128.2(3) . 4 ?
C14 O3 Mg1 137.0(3) . 3_755 ?
C14 O4 Mg2 127.3(3) . 1_655 ?
C21 O5 Mg2 127.2(3) . 2_654 ?
C21 O6 Mg1 135.7(3) . 2_654 ?
Mg1 O7 Mg2 115.46(12) . 3_655 ?
Mg1 O7 Mg2 122.29(14) . . ?
Mg2 O7 Mg2 98.89(12) 3_655 . ?
Mg1 O7 H7 106.3 . . ?
Mg2 O7 H7 106.3 3_655 . ?
Mg2 O7 H7 106.3 . . ?
C2 C1 C6 119.9(4) . . ?
C2 C1 P1 119.1(3) . . ?
C6 C1 P1 121.0(3) . . ?
C1 C2 C3 120.3(4) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 C7 120.8(4) . . ?
C3 C4 C7 120.5(4) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 H6A 120.6 . . ?
C1 C6 H6A 120.6 . . ?
O1 C7 O2 126.3(4) . . ?
O1 C7 C4 118.5(4) . . ?
O2 C7 C4 115.2(4) . . ?
C9 C8 C13 119.4(4) . . ?
C9 C8 P1 122.1(3) . . ?
C13 C8 P1 118.4(3) . . ?
C8 C9 C10 120.4(4) . . ?
C8 C9 H9A 119.8 . . ?
C10 C9 H9A 119.8 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 C14 120.3(4) . . ?
C12 C11 C14 120.1(4) . . ?
C11 C12 C13 120.9(4) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C8 C13 C12 119.3(4) . . ?
C8 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
O4 C14 O3 126.9(4) . . ?
O4 C14 C11 117.0(4) . . ?
O3 C14 C11 116.1(4) . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 P1 124.0(3) . . ?
C20 C15 P1 116.5(3) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C19 118.6(4) . . ?
C17 C18 C21 120.9(4) . . ?
C19 C18 C21 120.4(4) . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20A 119.8 . . ?
C15 C20 H20A 119.8 . . ?
O6 C21 O5 127.8(4) . . ?
O6 C21 C18 115.0(4) . . ?
O5 C21 C18 117.2(4) . . ?
C102 N100 C101 142.8(19) . . ?
C102 N100 C100 113.8(15) . . ?
C101 N100 C100 102.4(15) . . ?
O100 C100 N100 124.8(18) . . ?
O100 C100 H10B 117.6 . . ?
N100 C100 H10B 117.6 . . ?
N100 C101 H10C 109.5 . . ?
N100 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
N100 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
N100 C102 H10F 109.5 . . ?
N100 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
N100 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?