#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305339.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305339
loop_
_publ_author_name
'Ramaswamy Murugavel'
'Subramaniam Kuppuswamy'
'Sören Randoll'
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Bombay
Powai
Mumbai
Maharastra
400076
INDIA
;
_publ_contact_author_email       RMV@CHEM.IITB.AC.IN
_publ_contact_author_name        'Ramaswamy Murugavel'
_publ_section_title
;
Cooperative Binding of Phosphate Anion and a Neutral Nitrogen Donor to
Alkaline-Earth Metal Ions. Investigation of Group 2 Metal-Organophosphate
Interaction in the Absence and Presence of 1,10-Phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6028
_journal_page_last               6039
_journal_paper_doi               10.1021/ic8003239
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C27 H37 Mg1 N2 O7 P1'
_chemical_formula_sum            'C27 H37 Mg N2 O7 P'
_chemical_formula_weight         556.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.096(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3546(4)
_cell_length_b                   23.7094(6)
_cell_length_c                   12.0419(4)
_cell_measurement_reflns_used    14056
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.5576
_cell_measurement_theta_min      3.1828
_cell_volume                     2911.33(19)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -55.00   -4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908   45.0000    0.0000    0.0000    0.0000 51

  2 omega  -11.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908   75.0000  120.0000    0.0000    0.0000 53

  3 omega   -8.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908   45.0000    0.0000    0.0000    0.0000 50

  4 omega -102.00  -51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.1908  -45.0000    0.0000    0.0000    0.0000 51

  5 omega    0.00   53.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596   71.0000 -149.0000    0.0000    0.0000 53

  6 phi     75.00  122.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
  40.0000   29.6596    0.0000     -        0.0000    0.0000 47

  7 omega    6.00   45.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596 -132.0000   69.0000    0.0000    0.0000 39

  8 omega    0.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596   71.0000   30.0000    0.0000    0.0000 52

  9 omega  -29.00   -1.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  132.0000  249.0000    0.0000    0.0000 28

 10 omega  -28.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.6596  -45.0000  240.0000    0.0000    0.0000 37

;
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
_diffrn_measurement_method       'omega(w)-q scan'
_diffrn_orient_matrix_UB_11      -0.0267544039
_diffrn_orient_matrix_UB_12      -0.0196819093
_diffrn_orient_matrix_UB_13      -0.0493478710
_diffrn_orient_matrix_UB_21      0.0618605315
_diffrn_orient_matrix_UB_22      -0.0135631856
_diffrn_orient_matrix_UB_23      0.0215713331
_diffrn_orient_matrix_UB_31      -0.0172939266
_diffrn_orient_matrix_UB_32      -0.0180328519
_diffrn_orient_matrix_UB_33      0.0375534765
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9653
_exptl_absorpt_correction_T_min  0.9442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.1874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                4330
_reflns_number_total             5133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003239-file003_4.cif
_cod_data_source_block           newrm099-relabeled
_cod_original_cell_volume        2911.33(16)
_cod_database_code               4305339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.19381(16) 0.15785(7) 0.21148(14) 0.0184(4) Uani 1 1 d . . .
C2 C 0.32470(16) 0.14178(7) 0.25010(15) 0.0213(4) Uani 1 1 d . . .
C3 C 0.40909(18) 0.18145(8) 0.23949(16) 0.0264(4) Uani 1 1 d . . .
H3 H 0.4976 0.1714 0.2616 0.032 Uiso 1 1 calc R . .
C4 C 0.36636(18) 0.23535(8) 0.19723(16) 0.0278(4) Uani 1 1 d . . .
H4 H 0.4252 0.2619 0.1898 0.033 Uiso 1 1 calc R . .
C5 C 0.23898(18) 0.25066(7) 0.16591(16) 0.0247(4) Uani 1 1 d . . .
H5 H 0.2116 0.2882 0.1395 0.030 Uiso 1 1 calc R . .
C6 C 0.14904(16) 0.21223(7) 0.17207(14) 0.0194(4) Uani 1 1 d . . .
C7 C 0.37040(17) 0.08408(8) 0.30675(17) 0.0272(4) Uani 1 1 d . . .
H7 H 0.3036 0.0559 0.2540 0.033 Uiso 1 1 calc R . .
C8 C 0.3746(2) 0.08236(9) 0.43605(19) 0.0386(5) Uani 1 1 d . . .
H8A H 0.4040 0.0450 0.4727 0.058 Uiso 1 1 calc R . .
H8B H 0.2868 0.0899 0.4293 0.058 Uiso 1 1 calc R . .
H8C H 0.4358 0.1111 0.4886 0.058 Uiso 1 1 calc R . .
C9 C 0.50286(19) 0.06609(9) 0.3141(2) 0.0390(5) Uani 1 1 d . . .
H9A H 0.5255 0.0285 0.3514 0.059 Uiso 1 1 calc R . .
H9B H 0.5704 0.0931 0.3649 0.059 Uiso 1 1 calc R . .
H9C H 0.4977 0.0651 0.2307 0.059 Uiso 1 1 calc R . .
C10 C 0.00771(17) 0.22920(7) 0.13447(16) 0.0227(4) Uani 1 1 d . . .
H10 H -0.0351 0.1986 0.1608 0.027 Uiso 1 1 calc R . .
C11 C -0.0013(2) 0.28401(8) 0.19758(19) 0.0338(5) Uani 1 1 d . . .
H11A H -0.0937 0.2936 0.1713 0.051 Uiso 1 1 calc R . .
H11B H 0.0417 0.3145 0.1743 0.051 Uiso 1 1 calc R . .
H11C H 0.0423 0.2790 0.2875 0.051 Uiso 1 1 calc R . .
C12 C -0.0656(2) 0.23494(8) -0.00583(17) 0.0331(4) Uani 1 1 d . . .
H12A H -0.1567 0.2458 -0.0291 0.050 Uiso 1 1 calc R . .
H12B H -0.0639 0.1988 -0.0445 0.050 Uiso 1 1 calc R . .
H12C H -0.0233 0.2639 -0.0339 0.050 Uiso 1 1 calc R . .
C13 C 0.12271(16) -0.02706(7) 0.44821(16) 0.0227(4) Uani 1 1 d . . .
H13 H 0.1560 0.0043 0.4219 0.027 Uiso 1 1 calc R . .
C14 C 0.15596(18) -0.03235(8) 0.57458(16) 0.0276(4) Uani 1 1 d . . .
H14 H 0.2103 -0.0050 0.6320 0.033 Uiso 1 1 calc R . .
C15 C 0.10921(18) -0.07730(8) 0.61390(17) 0.0276(4) Uani 1 1 d . . .
H15 H 0.1308 -0.0815 0.6992 0.033 Uiso 1 1 calc R . .
C16 C 0.02923(17) -0.11715(7) 0.52800(16) 0.0234(4) Uani 1 1 d . . .
C17 C 0.00046(16) -0.10808(7) 0.40296(15) 0.0188(4) Uani 1 1 d . . .
C18 C -0.02426(18) -0.16567(8) 0.56058(17) 0.0293(4) Uani 1 1 d . . .
H18 H -0.0061 -0.1716 0.6446 0.035 Uiso 1 1 calc R . .
C19 C -0.09992(18) -0.20303(8) 0.47416(17) 0.0281(4) Uani 1 1 d . . .
H19 H -0.1328 -0.2352 0.4985 0.034 Uiso 1 1 calc R . .
C20 C -0.13151(17) -0.19491(7) 0.34600(16) 0.0224(4) Uani 1 1 d . . .
C21 C -0.08215(15) -0.14748(7) 0.31067(15) 0.0177(4) Uani 1 1 d . . .
C22 C -0.20931(17) -0.23266(7) 0.25240(17) 0.0258(4) Uani 1 1 d . . .
H22 H -0.2444 -0.2654 0.2721 0.031 Uiso 1 1 calc R . .
C23 C -0.23399(17) -0.22170(7) 0.13239(17) 0.0251(4) Uani 1 1 d . . .
H23 H -0.2864 -0.2468 0.0681 0.030 Uiso 1 1 calc R . .
C24 C -0.18132(16) -0.17310(7) 0.10528(16) 0.0212(4) Uani 1 1 d . . .
H24 H -0.1996 -0.1659 0.0216 0.025 Uiso 1 1 calc R . .
C25 C -0.31749(18) -0.03173(9) 0.0408(2) 0.0421(5) Uani 1 1 d . . .
H25A H -0.3843 -0.0051 0.0393 0.063 Uiso 1 1 calc R . .
H25B H -0.3348 -0.0691 0.0650 0.063 Uiso 1 1 calc R . .
H25C H -0.3203 -0.0338 -0.0416 0.063 Uiso 1 1 calc R . .
C26 C 0.28610(18) -0.07985(8) 0.26474(19) 0.0335(5) Uani 1 1 d . . .
H26A H 0.3526 -0.1044 0.2590 0.050 Uiso 1 1 calc R . .
H26B H 0.2946 -0.0808 0.3493 0.050 Uiso 1 1 calc R . .
H26C H 0.2986 -0.0411 0.2435 0.050 Uiso 1 1 calc R . .
C27 C -0.3991(2) 0.13271(9) 0.0351(2) 0.0467(6) Uani 1 1 d . . .
N1 N 0.04735(13) -0.06355(6) 0.36399(13) 0.0193(3) Uani 1 1 d . . .
N2 N -0.10719(13) -0.13672(5) 0.19104(12) 0.0184(3) Uani 1 1 d . . .
O1 O 0.06769(10) 0.01602(4) 0.18312(10) 0.0182(3) Uani 1 1 d . . .
O2 O 0.08542(11) 0.07746(4) 0.01829(10) 0.0183(3) Uani 1 1 d . . .
O3 O -0.11316(11) 0.08302(4) 0.05991(10) 0.0194(3) Uani 1 1 d . . .
O4 O 0.10584(11) 0.11854(4) 0.21877(10) 0.0176(3) Uani 1 1 d . . .
O5 O -0.19135(11) -0.01300(5) 0.12761(11) 0.0219(3) Uani 1 1 d . . .
O6 O 0.15908(11) -0.09901(5) 0.18127(11) 0.0221(3) Uani 1 1 d . . .
O7 O -0.27795(14) 0.16026(6) 0.08234(16) 0.0488(4) Uani 1 1 d . . .
P1 P 0.03374(4) 0.070780(16) 0.11323(4) 0.01490(12) Uani 1 1 d . . .
Mg1 Mg -0.01680(5) -0.05892(2) 0.16068(5) 0.01612(15) Uani 1 1 d . . .
H5A H -0.1798 0.0202 0.0958 0.080 Uiso 1 1 d . . .
H6A H 0.1499 -0.0964 0.1062 0.065(8) Uiso 1 1 d . . .
H7A H -0.2239 0.1376 0.0800 0.080 Uiso 1 1 d . . .
H7B H -0.3999 0.0991 0.0824 0.080 Uiso 1 1 d . . .
H7C H -0.4271 0.1192 -0.0458 0.080 Uiso 1 1 d . . .
H7D H -0.4618 0.1560 0.0441 0.080 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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'
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
C6 C1 O4 118.42(14) . . ?
C6 C1 C2 122.73(15) . . ?
O4 C1 C2 118.77(14) . . ?
C3 C2 C1 117.37(16) . . ?
C3 C2 C7 122.67(16) . . ?
C1 C2 C7 119.89(15) . . ?
C4 C3 C2 121.04(17) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 120.14(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.34(16) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 117.23(16) . . ?
C1 C6 C10 121.85(15) . . ?
C5 C6 C10 120.91(15) . . ?
C2 C7 C9 114.30(16) . . ?
C2 C7 C8 109.40(15) . . ?
C9 C7 C8 110.04(16) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 110.14(14) . . ?
C6 C10 C11 111.70(14) . . ?
C12 C10 C11 110.54(15) . . ?
C6 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.26(17) . . ?
N1 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C15 C14 C13 119.08(17) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 119.69(17) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 117.15(16) . . ?
C15 C16 C18 123.67(16) . . ?
C17 C16 C18 119.18(16) . . ?
N1 C17 C16 123.14(16) . . ?
N1 C17 C21 117.39(14) . . ?
C16 C17 C21 119.47(15) . . ?
C19 C18 C16 121.23(16) . . ?
C19 C18 H18 119.4 . . ?
C16 C18 H18 119.4 . . ?
C18 C19 C20 120.98(16) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C22 117.45(15) . . ?
C21 C20 C19 119.28(16) . . ?
C22 C20 C19 123.27(16) . . ?
N2 C21 C20 122.99(15) . . ?
N2 C21 C17 117.16(14) . . ?
C20 C21 C17 119.84(15) . . ?
C23 C22 C20 119.32(16) . . ?
C23 C22 H22 120.3 . . ?
C20 C22 H22 120.3 . . ?
C22 C23 C24 119.43(16) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N2 C24 C23 122.94(16) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O7 C27 H7B 113.7(2) . . ?
O7 C27 H7C 113.9(2) . . ?
H7B C27 H7C 103.8(2) . . ?
O7 C27 H7D 109.6(2) . . ?
H7B C27 H7D 102.0(2) . . ?
H7C C27 H7D 113.0(2) . . ?
C13 N1 C17 117.68(15) . . ?
C13 N1 Mg1 126.82(12) . . ?
C17 N1 Mg1 115.48(11) . . ?
C24 N2 C21 117.87(14) . . ?
C24 N2 Mg1 126.47(11) . . ?
C21 N2 Mg1 115.66(10) . . ?
P1 O1 Mg1 135.18(7) . . ?
P1 O2 Mg1 134.48(7) . 3 ?
C1 O4 P1 122.88(10) . . ?
C25 O5 Mg1 121.91(11) . . ?
C25 O5 H5A 104.23(13) . . ?
Mg1 O5 H5A 103.00(8) . . ?
C26 O6 Mg1 123.26(11) . . ?
C26 O6 H6A 109.53(14) . . ?
Mg1 O6 H6A 99.85(9) . . ?
C27 O7 H7A 107.17(15) . . ?
O1 P1 O2 115.26(6) . . ?
O1 P1 O3 111.29(6) . . ?
O2 P1 O3 112.26(6) . . ?
O1 P1 O4 104.28(6) . . ?
O2 P1 O4 106.82(6) . . ?
O3 P1 O4 106.07(6) . . ?
O1 Mg1 O2 106.33(5) . 3 ?
O1 Mg1 O6 90.65(5) . . ?
O2 Mg1 O6 85.86(5) 3 . ?
O1 Mg1 O5 85.55(5) . . ?
O2 Mg1 O5 91.23(5) 3 . ?
O6 Mg1 O5 174.38(5) . . ?
O1 Mg1 N2 162.77(5) . . ?
O2 Mg1 N2 90.32(5) 3 . ?
O6 Mg1 N2 95.05(5) . . ?
O5 Mg1 N2 89.77(5) . . ?
O1 Mg1 N1 89.41(5) . . ?
O2 Mg1 N1 163.92(5) 3 . ?
O6 Mg1 N1 90.78(5) . . ?
O5 Mg1 N1 93.32(5) . . ?
N2 Mg1 N1 74.30(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.390(2) . ?
C1 O4 1.3968(19) . ?
C1 C2 1.401(2) . ?
C2 C3 1.388(3) . ?
C2 C7 1.515(2) . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 C10 1.518(2) . ?
C7 C9 1.528(3) . ?
C7 C8 1.537(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.526(2) . ?
C10 C11 1.531(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.321(2) . ?
C13 C14 1.403(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(2) . ?
C16 C18 1.434(3) . ?
C17 N1 1.356(2) . ?
C17 C21 1.439(2) . ?
C18 C19 1.349(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.435(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(2) . ?
C20 C22 1.406(2) . ?
C21 N2 1.364(2) . ?
C22 C23 1.370(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(2) . ?
C23 H23 0.9500 . ?
C24 N2 1.324(2) . ?
C24 H24 0.9500 . ?
C25 O5 1.423(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O6 1.422(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O7 1.398(3) . ?
C27 H7B 0.982(2) . ?
C27 H7C 0.939(2) . ?
C27 H7D 0.945(2) . ?
N1 Mg1 2.2288(15) . ?
N2 Mg1 2.2181(14) . ?
O1 P1 1.5024(11) . ?
O1 Mg1 1.9804(12) . ?
O2 P1 1.5056(12) . ?
O2 Mg1 1.9919(12) 3 ?
O3 P1 1.5285(12) . ?
O4 P1 1.6286(11) . ?
O5 Mg1 2.1395(12) . ?
O5 H5A 0.9089(11) . ?
O6 Mg1 2.1256(13) . ?
O6 H6A 0.8656(12) . ?
O7 H7A 0.8252(13) . ?
Mg1 O2 1.9919(12) 3 ?
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
C6 C1 C2 C3 -4.6(2) . . . . ?
O4 C1 C2 C3 178.80(14) . . . . ?
C6 C1 C2 C7 172.42(16) . . . . ?
O4 C1 C2 C7 -4.2(2) . . . . ?
C1 C2 C3 C4 2.6(3) . . . . ?
C7 C2 C3 C4 -174.32(16) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
O4 C1 C6 C5 179.86(13) . . . . ?
C2 C1 C6 C5 3.2(2) . . . . ?
O4 C1 C6 C10 -1.4(2) . . . . ?
C2 C1 C6 C10 -178.03(14) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C10 -178.60(15) . . . . ?
C3 C2 C7 C9 -18.0(2) . . . . ?
C1 C2 C7 C9 165.10(16) . . . . ?
C3 C2 C7 C8 105.85(19) . . . . ?
C1 C2 C7 C8 -71.0(2) . . . . ?
C1 C6 C10 C12 -105.89(18) . . . . ?
C5 C6 C10 C12 72.8(2) . . . . ?
C1 C6 C10 C11 130.87(17) . . . . ?
C5 C6 C10 C11 -50.4(2) . . . . ?
N1 C13 C14 C15 0.2(3) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C14 C15 C16 C18 179.93(17) . . . . ?
C15 C16 C17 N1 0.7(2) . . . . ?
C18 C16 C17 N1 -179.63(15) . . . . ?
C15 C16 C17 C21 -179.50(15) . . . . ?
C18 C16 C17 C21 0.2(2) . . . . ?
C15 C16 C18 C19 -179.44(17) . . . . ?
C17 C16 C18 C19 0.9(3) . . . . ?
C16 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C18 C19 C20 C22 179.67(17) . . . . ?
C22 C20 C21 N2 0.4(2) . . . . ?
C19 C20 C21 N2 179.83(15) . . . . ?
C22 C20 C21 C17 -178.63(15) . . . . ?
C19 C20 C21 C17 0.8(2) . . . . ?
N1 C17 C21 N2 -0.3(2) . . . . ?
C16 C17 C21 N2 179.87(14) . . . . ?
N1 C17 C21 C20 178.85(14) . . . . ?
C16 C17 C21 C20 -1.0(2) . . . . ?
C21 C20 C22 C23 -0.3(2) . . . . ?
C19 C20 C22 C23 -179.68(17) . . . . ?
C20 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 N2 0.3(3) . . . . ?
C14 C13 N1 C17 0.0(2) . . . . ?
C14 C13 N1 Mg1 178.33(12) . . . . ?
C16 C17 N1 C13 -0.5(2) . . . . ?
C21 C17 N1 C13 179.66(14) . . . . ?
C16 C17 N1 Mg1 -178.97(12) . . . . ?
C21 C17 N1 Mg1 1.19(18) . . . . ?
C23 C24 N2 C21 -0.2(2) . . . . ?
C23 C24 N2 Mg1 179.45(12) . . . . ?
C20 C21 N2 C24 -0.2(2) . . . . ?
C17 C21 N2 C24 178.92(14) . . . . ?
C20 C21 N2 Mg1 -179.88(12) . . . . ?
C17 C21 N2 Mg1 -0.78(18) . . . . ?
C6 C1 O4 P1 100.70(15) . . . . ?
C2 C1 O4 P1 -82.54(16) . . . . ?
Mg1 O1 P1 O2 -91.38(11) . . . . ?
Mg1 O1 P1 O3 37.92(12) . . . . ?
Mg1 O1 P1 O4 151.86(9) . . . . ?
Mg1 O2 P1 O1 89.84(10) 3 . . . ?
Mg1 O2 P1 O3 -38.98(11) 3 . . . ?
Mg1 O2 P1 O4 -154.85(9) 3 . . . ?
C1 O4 P1 O1 124.72(12) . . . . ?
C1 O4 P1 O2 2.24(13) . . . . ?
C1 O4 P1 O3 -117.69(12) . . . . ?
P1 O1 Mg1 O2 42.77(11) . . . 3 ?
P1 O1 Mg1 O6 128.64(10) . . . . ?
P1 O1 Mg1 O5 -47.21(10) . . . . ?
P1 O1 Mg1 N2 -121.87(17) . . . . ?
P1 O1 Mg1 N1 -140.59(10) . . . . ?
C26 O6 Mg1 O1 36.83(14) . . . . ?
C26 O6 Mg1 O2 143.16(14) . . . 3 ?
C26 O6 Mg1 O5 84.2(5) . . . . ?
C26 O6 Mg1 N2 -126.89(13) . . . . ?
C26 O6 Mg1 N1 -52.58(14) . . . . ?
C25 O5 Mg1 O1 144.87(14) . . . . ?
C25 O5 Mg1 O2 38.58(14) . . . 3 ?
C25 O5 Mg1 O6 97.3(5) . . . . ?
C25 O5 Mg1 N2 -51.73(14) . . . . ?
C25 O5 Mg1 N1 -125.99(14) . . . . ?
C24 N2 Mg1 O1 161.88(17) . . . . ?
C21 N2 Mg1 O1 -18.4(2) . . . . ?
C24 N2 Mg1 O2 -3.39(14) . . . 3 ?
C21 N2 Mg1 O2 176.28(11) . . . 3 ?
C24 N2 Mg1 O6 -89.26(13) . . . . ?
C21 N2 Mg1 O6 90.41(11) . . . . ?
C24 N2 Mg1 O5 87.84(13) . . . . ?
C21 N2 Mg1 O5 -92.49(11) . . . . ?
C24 N2 Mg1 N1 -178.65(14) . . . . ?
C21 N2 Mg1 N1 1.03(11) . . . . ?
C13 N1 Mg1 O1 -5.15(14) . . . . ?
C17 N1 Mg1 O1 173.16(11) . . . . ?
C13 N1 Mg1 O2 163.14(18) . . . 3 ?
C17 N1 Mg1 O2 -18.5(3) . . . 3 ?
C13 N1 Mg1 O6 85.49(14) . . . . ?
C17 N1 Mg1 O6 -96.20(12) . . . . ?
C13 N1 Mg1 O5 -90.65(14) . . . . ?
C17 N1 Mg1 O5 87.66(11) . . . . ?
C13 N1 Mg1 N2 -179.48(14) . . . . ?
C17 N1 Mg1 N2 -1.17(11) . . . . ?
