#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/61/2206187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206187
loop_
_publ_author_name
'Adams, Harry'
'Rolfe, Alan'
'Jones, Simon'
_publ_section_title
;catena-Poly[[[tetrakis(dimethylformamide-κO)magnesium(II)]-μ-diphenylphosphato-κ²O:O']
 trifluoromethanesulfonate]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1251
_journal_page_last               m1252
_journal_paper_doi               10.1107/S1600536805016880
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Mg (C12 H10 O4 P) (C3 H7 N O)4] (C F3 O3 S)'
_chemical_formula_moiety         'C24 H38 Mg N4 O8 P, C F3 O3 S'
_chemical_formula_sum            'C25 H38 F3 Mg N4 O11 P S'
_chemical_formula_weight         714.93
_chemical_name_systematic
;
catena-Poly[[[tetrakis(dimethylformamide-\kO)magnesium(II)]-μ-
diphenylphosphato-κ²O:O'] trifluoromethanesulfonate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.865(3)
_cell_angle_beta                 104.109(3)
_cell_angle_gamma                100.969(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2645(19)
_cell_length_b                   11.4907(19)
_cell_length_c                   13.665(2)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.619
_cell_measurement_theta_min      7.257
_cell_volume                     1663.4(5)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0452
_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)+(0.0484P)²+1.6348P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                4183
_reflns_number_total             5729
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6205.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206187
_cod_database_fobs_code          2206187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Mg1 0.5000 1.0000 0.0000 0.0163(3) Uani d S 1 Mg
Mg2 0.0000 1.0000 0.0000 0.0152(3) Uani d S 1 Mg
P1 0.21959(7) 0.84881(6) -0.00364(5) 0.01622(18) Uani d . 1 P
N1 0.2850(2) 1.3132(2) 0.13342(18) 0.0238(6) Uani d . 1 N
N2 0.5530(2) 1.0884(2) 0.32025(17) 0.0227(6) Uani d . 1 N
N3 0.0242(2) 0.9762(2) 0.31187(17) 0.0246(6) Uani d . 1 N
N4 0.6733(2) 0.7302(2) 0.12015(18) 0.0220(5) Uani d . 1 N
O1 0.14932(17) 0.92208(17) 0.04599(13) 0.0182(4) Uani d . 1 O
O2 0.31636(17) 0.90654(17) -0.05029(13) 0.0172(4) Uani d . 1 O
O3 0.11520(18) 0.74903(18) -0.08721(14) 0.0237(5) Uani d . 1 O
O4 0.28850(18) 0.77348(18) 0.07570(15) 0.0234(5) Uani d . 1 O
O5 0.55548(18) 0.84476(18) 0.03466(15) 0.0243(5) Uani d . 1 O
O6 0.48216(18) 1.03605(18) 0.14812(14) 0.0242(5) Uani d . 1 O
O7 -0.02261(18) 1.00805(18) 0.14702(14) 0.0220(5) Uani d . 1 O
O8 0.11983(18) 1.16805(17) 0.04097(15) 0.0230(5) Uani d . 1 O
C1 0.2471(3) 0.7286(3) 0.1559(2) 0.0209(6) Uani d . 1 C
C2 0.3406(3) 0.7238(3) 0.2408(2) 0.0235(7) Uani d . 1 C
H2 0.4262 0.7542 0.2438 0.028 Uiso calc R 1 H
C3 0.3087(3) 0.6741(3) 0.3221(2) 0.0290(7) Uani d . 1 C
H3 0.3725 0.6697 0.3807 0.035 Uiso calc R 1 H
C4 0.1845(3) 0.6314(3) 0.3172(2) 0.0305(8) Uani d . 1 C
H4 0.1625 0.5981 0.3729 0.037 Uiso calc R 1 H
C5 0.0917(3) 0.6365(3) 0.2320(2) 0.0306(7) Uani d . 1 C
H5 0.0061 0.6063 0.2292 0.037 Uiso calc R 1 H
C6 0.1223(3) 0.6859(3) 0.1496(2) 0.0261(7) Uani d . 1 C
H6 0.0585 0.6899 0.0908 0.031 Uiso calc R 1 H
C7 0.1315(3) 0.6921(3) -0.1765(2) 0.0212(6) Uani d . 1 C
C8 0.0402(3) 0.6878(3) -0.2651(2) 0.0296(7) Uani d . 1 C
H8 -0.0276 0.7256 -0.2639 0.036 Uiso calc R 1 H
C9 0.0474(3) 0.6282(3) -0.3562(2) 0.0373(8) Uani d . 1 C
H9 -0.0150 0.6255 -0.4178 0.045 Uiso calc R 1 H
C10 0.1462(3) 0.5727(3) -0.3568(3) 0.0365(8) Uani d . 1 C
H10 0.1510 0.5310 -0.4189 0.044 Uiso calc R 1 H
C11 0.2376(3) 0.5779(3) -0.2674(2) 0.0325(8) Uani d . 1 C
H11 0.3053 0.5398 -0.2683 0.039 Uiso calc R 1 H
C12 0.2314(3) 0.6384(3) -0.1764(2) 0.0273(7) Uani d . 1 C
H12 0.2947 0.6428 -0.1149 0.033 Uiso calc R 1 H
C14 0.6573(3) 0.8306(3) 0.0847(2) 0.0209(6) Uani d . 1 C
H14 0.7284 0.8955 0.0986 0.025 Uiso calc R 1 H
C15 0.5679(3) 0.6296(3) 0.1051(3) 0.0315(8) Uani d . 1 C
H15A 0.4915 0.6493 0.0652 0.047 Uiso calc R 1 H
H15B 0.5572 0.6125 0.1716 0.047 Uiso calc R 1 H
H15C 0.5838 0.5589 0.0683 0.047 Uiso calc R 1 H
C16 0.7970(3) 0.7141(3) 0.1727(2) 0.0309(7) Uani d . 1 C
H16A 0.8116 0.6399 0.1405 0.046 Uiso calc R 1 H
H16B 0.8011 0.7092 0.2446 0.046 Uiso calc R 1 H
H16C 0.8615 0.7825 0.1685 0.046 Uiso calc R 1 H
C17 0.5663(3) 1.0837(3) 0.2267(2) 0.0217(6) Uani d . 1 C
H17 0.6461 1.1195 0.2190 0.026 Uiso calc R 1 H
C18 0.4374(3) 1.0288(3) 0.3405(2) 0.0373(8) Uani d . 1 C
H18A 0.3726 0.9994 0.2758 0.056 Uiso calc R 1 H
H18B 0.4093 1.0858 0.3832 0.056 Uiso calc R 1 H
H18C 0.4525 0.9611 0.3762 0.056 Uiso calc R 1 H
C19 0.6576(3) 1.1431(3) 0.4093(2) 0.0415(9) Uani d . 1 C
H19A 0.7307 1.1786 0.3868 0.062 Uiso calc R 1 H
H19B 0.6784 1.0816 0.4511 0.062 Uiso calc R 1 H
H19C 0.6338 1.2058 0.4497 0.062 Uiso calc R 1 H
C20 0.2271(3) 1.2007(3) 0.0992(2) 0.0218(6) Uani d . 1 C
H20 0.2704 1.1404 0.1204 0.026 Uiso calc R 1 H
C21 0.4165(3) 1.3460(3) 0.1931(3) 0.0362(8) Uani d . 1 C
H21A 0.4424 1.2747 0.2168 0.054 Uiso calc R 1 H
H21B 0.4263 1.4066 0.2522 0.054 Uiso calc R 1 H
H21C 0.4690 1.3788 0.1504 0.054 Uiso calc R 1 H
C22 0.2233(3) 1.4098(3) 0.1063(3) 0.0396(9) Uani d . 1 C
H22A 0.1335 1.3768 0.0749 0.059 Uiso calc R 1 H
H22B 0.2603 1.4509 0.0577 0.059 Uiso calc R 1 H
H22C 0.2345 1.4670 0.1679 0.059 Uiso calc R 1 H
C23 0.0441(3) 0.9752(3) 0.2208(2) 0.0205(6) Uani d . 1 C
H23 0.1151 0.9473 0.2109 0.025 Uiso calc R 1 H
C24 0.1052(3) 0.9325(3) 0.3936(2) 0.0367(8) Uani d . 1 C
H24A 0.1696 0.9025 0.3682 0.055 Uiso calc R 1 H
H24B 0.0548 0.8673 0.4170 0.055 Uiso calc R 1 H
H24C 0.1456 0.9981 0.4507 0.055 Uiso calc R 1 H
C25 -0.0801(3) 1.0216(3) 0.3354(2) 0.0371(8) Uani d . 1 C
H25A -0.1301 1.0441 0.2738 0.056 Uiso calc R 1 H
H25B -0.0470 1.0922 0.3888 0.056 Uiso calc R 1 H
H25C -0.1332 0.9591 0.3593 0.056 Uiso calc R 1 H
C1S 0.6746(3) 0.6755(4) 0.5500(3) 0.0449(10) Uani d . 1 C
F1 0.7131(2) 0.5738(2) 0.5569(2) 0.0771(8) Uani d . 1 F
F2 0.7410(2) 0.7541(3) 0.63436(16) 0.0703(8) Uani d . 1 F
F3 0.5543(2) 0.6534(2) 0.55087(17) 0.0600(7) Uani d . 1 F
S1 0.69565(8) 0.73507(8) 0.43589(6) 0.0338(2) Uani d . 1 S
O1S 0.6450(3) 0.8396(2) 0.44028(19) 0.0479(7) Uani d . 1 O
O2S 0.8287(2) 0.7558(2) 0.45062(19) 0.0498(7) Uani d . 1 O
O3S 0.6225(2) 0.6387(2) 0.35533(18) 0.0510(7) Uani d . 1 O
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'
F F 0.0171 0.0103 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Mg1 O2 2_675 . 180.0 ?
O2 Mg1 O5 2_675 2_675 90.09(8) ?
O2 Mg1 O5 . 2_675 89.91(8) ?
O2 Mg1 O5 2_675 . 89.91(8) ?
O2 Mg1 O5 . . 90.09(8) ?
O5 Mg1 O5 2_675 . 180.0 ?
O2 Mg1 O6 2_675 2_675 90.80(7) ?
O2 Mg1 O6 . 2_675 89.20(7) ?
O5 Mg1 O6 2_675 2_675 89.46(8) ?
O5 Mg1 O6 . 2_675 90.54(8) ?
O2 Mg1 O6 2_675 . 89.20(7) ?
O2 Mg1 O6 . . 90.80(7) ?
O5 Mg1 O6 2_675 . 90.54(8) ?
O5 Mg1 O6 . . 89.46(8) ?
O6 Mg1 O6 2_675 . 180.0 ?
O1 Mg2 O1 2_575 . 180.0 ?
O1 Mg2 O8 2_575 . 89.95(8) ?
O1 Mg2 O8 . . 90.05(8) ?
O1 Mg2 O8 2_575 2_575 90.05(8) ?
O1 Mg2 O8 . 2_575 89.95(8) ?
O8 Mg2 O8 . 2_575 180.0 ?
O1 Mg2 O7 2_575 . 90.96(7) n
O1 Mg2 O7 . . 89.04(7) n
O8 Mg2 O7 . . 89.98(8) ?
O8 Mg2 O7 2_575 . 90.02(8) ?
O1 Mg2 O7 2_575 2_575 89.04(7) ?
O1 Mg2 O7 . 2_575 90.96(7) ?
O8 Mg2 O7 . 2_575 90.02(8) ?
O8 Mg2 O7 2_575 2_575 89.98(8) ?
O7 Mg2 O7 . 2_575 180.0 ?
O2 P1 O1 . . 120.34(11) ?
O2 P1 O4 . . 105.57(11) ?
O1 P1 O4 . . 110.10(11) ?
O2 P1 O3 . . 109.87(10) ?
O1 P1 O3 . . 105.68(11) ?
O4 P1 O3 . . 104.22(11) ?
C20 N1 C22 . . 120.8(3) ?
C20 N1 C21 . . 121.4(3) ?
C22 N1 C21 . . 117.6(3) ?
C17 N2 C18 . . 121.7(3) ?
C17 N2 C19 . . 121.6(3) ?
C18 N2 C19 . . 116.4(3) ?
C23 N3 C24 . . 121.5(3) ?
C23 N3 C25 . . 121.3(3) ?
C24 N3 C25 . . 117.1(2) ?
C14 N4 C15 . . 120.9(2) ?
C14 N4 C16 . . 121.9(3) ?
C15 N4 C16 . . 117.2(2) ?
P1 O1 Mg2 . . 136.79(11) y
P1 O2 Mg1 . . 136.67(11) y
C7 O3 P1 . . 125.70(17) ?
C1 O4 P1 . . 126.81(18) ?
C14 O5 Mg1 . . 130.04(19) ?
C17 O6 Mg1 . . 127.64(19) ?
C23 O7 Mg2 . . 126.37(18) ?
C20 O8 Mg2 . . 130.27(19) ?
C6 C1 C2 . . 121.5(3) ?
C6 C1 O4 . . 123.0(3) ?
C2 C1 O4 . . 115.4(3) ?
C1 C2 C3 . . 119.5(3) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C4 C3 C2 . . 119.7(3) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C3 C4 C5 . . 120.3(3) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C4 C5 C6 . . 120.6(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C1 C6 C5 . . 118.3(3) ?
C1 C6 H6 . . 120.8 ?
C5 C6 H6 . . 120.8 ?
C8 C7 C12 . . 121.2(3) ?
C8 C7 O3 . . 116.5(3) ?
C12 C7 O3 . . 122.3(3) ?
C7 C8 C9 . . 119.7(3) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 119.6(3) ?
C10 C9 H9 . . 120.2 ?
C8 C9 H9 . . 120.2 ?
C11 C10 C9 . . 120.2(3) ?
C11 C10 H10 . . 119.9 ?
C9 C10 H10 . . 119.9 ?
C10 C11 C12 . . 120.4(3) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C7 C12 C11 . . 118.9(3) ?
C7 C12 H12 . . 120.5 ?
C11 C12 H12 . . 120.5 ?
O5 C14 N4 . . 123.7(3) ?
O5 C14 H14 . . 118.1 ?
N4 C14 H14 . . 118.1 ?
N4 C15 H15A . . 109.5 ?
N4 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
N4 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N4 C16 H16A . . 109.5 ?
N4 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
N4 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O6 C17 N2 . . 124.8(3) ?
O6 C17 H17 . . 117.6 ?
N2 C17 H17 . . 117.6 ?
N2 C18 H18A . . 109.5 ?
N2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
N2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
N2 C19 H19A . . 109.5 ?
N2 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
N2 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O8 C20 N1 . . 124.3(3) ?
O8 C20 H20 . . 117.9 ?
N1 C20 H20 . . 117.9 ?
N1 C21 H21A . . 109.5 ?
N1 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N1 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N1 C22 H22A . . 109.5 ?
N1 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N1 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O7 C23 N3 . . 125.1(3) ?
O7 C23 H23 . . 117.5 ?
N3 C23 H23 . . 117.5 ?
N3 C24 H24A . . 109.5 ?
N3 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N3 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N3 C25 H25A . . 109.5 ?
N3 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
N3 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
F1 C1S F3 . . 107.7(3) ?
F1 C1S F2 . . 107.7(3) ?
F3 C1S F2 . . 108.0(3) ?
F1 C1S S1 . . 111.5(3) ?
F3 C1S S1 . . 111.4(2) ?
F2 C1S S1 . . 110.5(3) ?
O1S S1 O2S . . 115.91(17) ?
O1S S1 O3S . . 114.64(16) ?
O2S S1 O3S . . 115.09(16) ?
O1S S1 C1S . . 102.96(17) ?
O2S S1 C1S . . 102.92(16) ?
O3S S1 C1S . . 102.62(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O2 2_675 2.0532(18) ?
Mg1 O2 . 2.0532(18) y
Mg1 O5 2_675 2.061(2) ?
Mg1 O5 . 2.061(2) y
Mg1 O6 2_675 2.0898(18) ?
Mg1 O6 . 2.0898(18) y
Mg2 O1 2_575 2.0491(18) n
Mg2 O1 . 2.0491(18) y
Mg2 O8 . 2.0695(19) y
Mg2 O8 2_575 2.0695(19) n
Mg2 O7 . 2.0808(18) y
Mg2 O7 2_575 2.0808(18) n
P1 O2 . 1.4780(19) ?
P1 O1 . 1.4812(19) ?
P1 O4 . 1.601(2) ?
P1 O3 . 1.602(2) ?
N1 C20 . 1.312(4) ?
N1 C22 . 1.451(4) ?
N1 C21 . 1.463(4) ?
N2 C17 . 1.319(4) ?
N2 C18 . 1.455(4) ?
N2 C19 . 1.458(4) ?
N3 C23 . 1.316(4) ?
N3 C24 . 1.458(4) ?
N3 C25 . 1.463(4) ?
N4 C14 . 1.322(4) ?
N4 C15 . 1.448(4) ?
N4 C16 . 1.460(4) ?
O3 C7 . 1.394(3) ?
O4 C1 . 1.399(3) ?
O5 C14 . 1.234(3) ?
O6 C17 . 1.240(3) ?
O7 C23 . 1.241(3) ?
O8 C20 . 1.238(3) ?
C1 C6 . 1.377(4) ?
C1 C2 . 1.377(4) ?
C2 C3 . 1.391(4) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.375(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.377(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.397(4) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.374(4) ?
C7 C12 . 1.383(4) ?
C8 C9 . 1.386(4) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.384(5) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.381(5) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.385(4) ?
C11 H11 . 0.9500 ?
C12 H12 . 0.9500 ?
C14 H14 . 0.9500 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C17 H17 . 0.9500 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 H20 . 0.9500 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23 . 0.9500 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C1S F1 . 1.326(4) ?
C1S F3 . 1.333(4) ?
C1S F2 . 1.347(4) ?
C1S S1 . 1.815(4) ?
S1 O1S . 1.426(2) ?
S1 O2S . 1.432(3) ?
S1 O3S . 1.442(3) ?
