#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:34:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179336 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323311.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_4323311
loop_
_publ_author_name
'Matthias Westerhausen'
'Matthias H. Digeser'
'Wolfgang Schwarz'
_publ_section_title
;
 1,3-Bis(trimethylsilyl)-2-phenyl-1-aza-3-phosphapropenide Anions as
 Bidentate Ligands for the Alkaline Earth Metals Magnesium, Calcium,
 Strontium, and Barium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              521
_journal_page_last               527
_journal_paper_doi               10.1021/ic960887t
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C34 H62 Mg N2 O2 P2 Si4'
_chemical_formula_weight         729.47
_chemical_name_systematic
;
 Bis(tetrahydrofuran)magnesium =
bis[1,3-bis(trimethylsilyl)-2-phenyl-1-aza-3-phosphapropenide]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.053(3)
_cell_length_b                   12.590(2)
_cell_length_c                   22.784(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4315.6(15)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8809
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.256
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1576
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         8481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_obs          0.0511
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+1.6524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1281
_refine_ls_wR_factor_obs         0.1092
_reflns_number_observed          5791
_reflns_number_total             8483
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960887t_1.cif
_cod_data_source_block           mgncp,Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.6524P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+1.6524P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4315.7(14)
_cod_database_code               4323311
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mg Mg 0.25758(6) 0.80630(7) 0.12455(4) 0.0231(2) Uani 1 d . .
P11 P 0.08541(5) 0.76185(6) 0.15192(4) 0.0302(2) Uani 1 d . .
C12 C 0.1418(2) 0.6387(2) 0.15244(12) 0.0251(6) Uani 1 d . .
N13 N 0.22938(14) 0.6420(2) 0.14916(10) 0.0241(5) Uani 1 d . .
Si11 Si -0.05770(6) 0.73915(7) 0.12753(5) 0.0390(2) Uani 1 d . .
C111 C -0.0979(2) 0.8773(3) 0.1135(2) 0.0588(12) Uani 1 d . .
H11A H -0.0866(17) 0.9190(11) 0.1470(9) 0.109(21) Uiso 1 d R .
H11B H -0.1591(14) 0.8761(4) 0.1048(12) 0.075(14) Uiso 1 d R .
H11C H -0.0684(15) 0.9061(11) 0.0817(11) 0.074(14) Uiso 1 d R .
C112 C -0.1242(2) 0.6847(4) 0.1880(3) 0.075(2) Uani 1 d . .
H11D H -0.1152(16) 0.7248(18) 0.2208(10) 0.151(33) Uiso 1 d R .
H11E H -0.1072(15) 0.6168(21) 0.1956(10) 0.090(17) Uiso 1 d R .
H11F H -0.1827(16) 0.6860(24) 0.1771(7) 0.076(14) Uiso 1 d R .
C113 C -0.0801(3) 0.6585(4) 0.0603(2) 0.077(2) Uani 1 d . .
H11G H -0.0484(21) 0.6854(19) 0.0300(10) 0.111(23) Uiso 1 d R .
H11H H -0.1397(17) 0.6608(24) 0.0505(10) 0.105(18) Uiso 1 d R .
H11I H -0.0634(23) 0.5894(21) 0.0673(6) 0.157(29) Uiso 1 d R .
C121 C 0.0927(2) 0.5368(2) 0.15797(13) 0.0279(6) Uani 1 d . .
C122 C 0.0850(2) 0.4665(3) 0.1110(2) 0.0360(7) Uani 1 d . .
H12B H 0.1069(20) 0.4847(25) 0.0762(14) 0.034(9) Uiso 1 d . .
C123 C 0.0395(2) 0.3714(3) 0.1168(2) 0.0471(9) Uani 1 d . .
H12E H 0.0360(27) 0.3275(33) 0.0869(18) 0.067(14) Uiso 1 d . .
C124 C 0.0023(2) 0.3468(3) 0.1688(2) 0.0538(11) Uani 1 d . .
H12C H -0.0275(25) 0.2879(32) 0.1752(17) 0.061(12) Uiso 1 d . .
C125 C 0.0087(2) 0.4151(3) 0.2157(2) 0.0503(10) Uani 1 d . .
H12D H -0.0103(29) 0.3962(36) 0.2488(20) 0.076(15) Uiso 1 d . .
C126 C 0.0533(2) 0.5105(3) 0.2101(2) 0.0392(8) Uani 1 d . .
H12A H 0.0583(19) 0.5600(24) 0.2410(13) 0.026(8) Uiso 1 d . .
Si13 Si 0.30508(5) 0.53698(7) 0.15776(4) 0.0289(2) Uani 1 d . .
C131 C 0.4019(2) 0.5892(3) 0.2014(2) 0.0405(8) Uani 1 d . .
H13A H 0.3857(6) 0.6018(18) 0.2391(8) 0.063(13) Uiso 1 d R .
H13B H 0.4207(11) 0.6511(16) 0.1850(7) 0.064(13) Uiso 1 d R .
H13C H 0.4468(11) 0.5406(13) 0.2016(9) 0.056(11) Uiso 1 d R .
C132 C 0.2678(2) 0.4178(3) 0.1986(2) 0.0490(10) Uani 1 d . .
H13D H 0.2259(15) 0.3819(13) 0.1763(6) 0.090(16) Uiso 1 d R .
H13E H 0.2437(15) 0.4386(5) 0.2332(9) 0.062(13) Uiso 1 d R .
H13F H 0.3154(10) 0.3742(13) 0.2065(9) 0.049(10) Uiso 1 d R .
C133 C 0.3375(2) 0.4972(3) 0.0828(2) 0.0496(10) Uani 1 d . .
H13G H 0.2885(12) 0.4685(21) 0.0624(6) 0.076(14) Uiso 1 d R .
H13H H 0.3827(16) 0.4467(19) 0.0857(2) 0.072(13) Uiso 1 d R .
H13I H 0.3577(17) 0.5567(14) 0.0628(6) 0.095(18) Uiso 1 d R .
P21 P 0.42891(5) 0.83091(6) 0.09342(3) 0.0272(2) Uani 1 d . .
C22 C 0.3682(2) 0.8025(2) 0.02698(12) 0.0232(6) Uani 1 d . .
N23 N 0.28083(14) 0.8001(2) 0.03006(10) 0.0236(5) Uani 1 d . .
Si21 Si 0.56532(5) 0.76400(7) 0.09081(4) 0.0308(2) Uani 1 d . .
C211 C 0.5716(2) 0.6194(3) 0.0734(2) 0.0462(9) Uani 1 d . .
H21A H 0.5344(14) 0.5813(8) 0.0984(8) 0.064(12) Uiso 1 d R .
H21B H 0.6307(12) 0.5958(7) 0.0791(10) 0.062(12) Uiso 1 d R .
H21C H 0.5529(15) 0.6081(4) 0.0340(8) 0.060(12) Uiso 1 d R .
C212 C 0.6406(2) 0.8315(4) 0.0394(2) 0.0590(12) Uani 1 d . .
H21G H 0.6437(14) 0.9012(17) 0.0481(8) 0.077(15) Uiso 1 d R .
H21H H 0.6195(11) 0.8233(19) 0.0021(9) 0.102(20) Uiso 1 d R .
H21I H 0.6954(14) 0.8026(16) 0.0430(9) 0.063(12) Uiso 1 d R .
C213 C 0.6083(3) 0.7867(4) 0.1680(2) 0.0578(11) Uani 1 d . .
H21D H 0.5721(15) 0.7486(21) 0.1947(7) 0.116(21) Uiso 1 d R .
H21E H 0.6062(18) 0.8611(18) 0.1769(5) 0.090(16) Uiso 1 d R .
H21F H 0.6684(16) 0.7621(22) 0.1720(4) 0.085(15) Uiso 1 d R .
C221 C 0.4144(2) 0.7894(2) -0.02989(12) 0.0249(6) Uani 1 d . .
C222 C 0.4199(2) 0.6914(2) -0.05712(13) 0.0285(6) Uani 1 d . .
H22A H 0.4006(19) 0.6307(24) -0.0401(13) 0.026(8) Uiso 1 d . .
C223 C 0.4609(2) 0.6825(3) -0.11085(14) 0.0368(8) Uani 1 d . .
H22C H 0.4642(21) 0.6158(27) -0.1278(14) 0.039(9) Uiso 1 d . .
C224 C 0.4948(2) 0.7708(3) -0.13780(15) 0.0408(8) Uani 1 d . .
H22D H 0.5191(21) 0.7660(26) -0.1766(15) 0.042(9) Uiso 1 d . .
C225 C 0.4899(2) 0.8681(3) -0.11069(15) 0.0390(8) Uani 1 d . .
H22E H 0.5100(23) 0.9346(30) -0.1286(15) 0.053(11) Uiso 1 d . .
C226 C 0.4514(2) 0.8770(3) -0.05647(14) 0.0312(7) Uani 1 d . .
H22B H 0.4479(19) 0.9370(25) -0.0377(13) 0.027(8) Uiso 1 d . .
Si23 Si 0.20162(5) 0.78687(7) -0.02766(3) 0.0280(2) Uani 1 d . .
C231 C 0.2329(2) 0.8436(3) -0.09975(13) 0.0364(8) Uani 1 d . .
H23A H 0.2474(13) 0.9146(14) -0.0950(2) 0.051(11) Uiso 1 d R .
H23B H 0.1856(10) 0.8373(15) -0.1265(6) 0.041(9) Uiso 1 d R .
H23C H 0.2814(13) 0.8072(12) -0.1135(5) 0.047(10) Uiso 1 d R .
C232 C 0.1750(2) 0.6434(3) -0.0334(2) 0.0439(9) Uani 1 d . .
H23D H 0.2266(11) 0.6055(9) -0.0407(10) 0.064(13) Uiso 1 d R .
H23E H 0.1336(14) 0.6326(4) -0.0640(9) 0.066(12) Uiso 1 d R .
H23F H 0.1517(15) 0.6200(7) 0.0017(8) 0.059(12) Uiso 1 d R .
C233 C 0.1007(2) 0.8624(3) -0.00715(15) 0.0441(9) Uani 1 d . .
H23G H 0.1141(5) 0.9353(15) -0.0053(10) 0.058(12) Uiso 1 d R .
H23H H 0.0823(10) 0.8391(14) 0.0297(9) 0.058(12) Uiso 1 d R .
H23I H 0.0548(11) 0.8508(15) -0.0355(8) 0.060(12) Uiso 1 d R .
O01 O 0.22556(14) 0.9709(2) 0.11591(9) 0.0331(5) Uani 1 d . .
C011 C 0.2623(2) 1.0451(2) 0.0746(2) 0.0410(8) Uani 1 d . .
H01A H 0.2432(6) 1.0280(6) 0.0361(12) 0.083(15) Uiso 1 d R .
H01B H 0.3248(19) 1.0429(3) 0.0769(2) 0.089(16) Uiso 1 d R .
C012 C 0.2302(4) 1.1513(3) 0.0909(3) 0.104(2) Uani 1 d . .
H01G H 0.2797(4) 1.2002(3) 0.0959(3) 0.125 Uiso 1 calc R .
H01H H 0.1898(4) 1.1788(3) 0.0605(3) 0.125 Uiso 1 calc R .
C013 C 0.1844(4) 1.1388(3) 0.1459(3) 0.101(2) Uani 1 d . .
H01E H 0.1320(4) 1.1836(3) 0.1462(3) 0.122 Uiso 1 calc R .
H01F H 0.2233(4) 1.1578(3) 0.1790(3) 0.122 Uiso 1 calc R .
C014 C 0.1596(3) 1.0264(3) 0.1488(2) 0.0469(9) Uani 1 d . .
H01C H 0.1594(3) 1.0028(7) 0.1867(11) 0.056(12) Uiso 1 d R .
H01D H 0.1043(16) 1.0168(4) 0.1319(5) 0.081(16) Uiso 1 d R .
O02 O 0.29285(14) 0.8496(2) 0.21219(8) 0.0325(5) Uani 1 d . .
C021 C 0.2598(2) 0.8087(3) 0.26608(13) 0.0390(8) Uani 1 d . .
H02A H 0.2994(10) 0.7564(13) 0.2825(4) 0.049(11) Uiso 1 d R .
H02B H 0.2025(14) 0.7771(8) 0.2595(2) 0.047(10) Uiso 1 d R .
C022 C 0.2539(2) 0.9034(3) 0.3065(2) 0.0438(9) Uani 1 d . .
H02C H 0.2720(5) 0.8844(6) 0.3465(10) 0.063(12) Uiso 1 d R .
H02D H 0.1936(15) 0.9312(7) 0.3064(2) 0.055(11) Uiso 1 d R .
C023 C 0.3176(2) 0.9844(3) 0.28158(15) 0.0436(9) Uani 1 d . .
H02E H 0.2882(8) 1.0438(16) 0.2698(3) 0.036(9) Uiso 1 d R .
H02F H 0.3606(11) 1.0026(6) 0.3086(7) 0.072(13) Uiso 1 d R .
C024 C 0.3571(2) 0.9283(3) 0.22973(14) 0.0399(8) Uani 1 d . .
H02G H 0.3670(3) 0.9777(11) 0.1978(7) 0.042(10) Uiso 1 d R .
H02H H 0.4134(12) 0.8952(7) 0.2412(3) 0.030(8) Uiso 1 d R .
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'
Si Si 0.0817 0.0704 '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'
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
O02 Mg O01 83.46(9) . . ?
O02 Mg N13 92.65(9) . . ?
O01 Mg N13 153.61(9) . . ?
O02 Mg N23 152.89(9) . . ?
O01 Mg N23 89.26(9) . . ?
N13 Mg N23 104.86(9) . . ?
O02 Mg P21 90.37(7) . . ?
O01 Mg P21 94.51(6) . . ?
N13 Mg P21 111.65(7) . . ?
N23 Mg P21 64.14(7) . . ?
O02 Mg P11 92.70(7) . . ?
O01 Mg P11 90.39(6) . . ?
N13 Mg P11 63.65(6) . . ?
N23 Mg P11 113.49(7) . . ?
P21 Mg P11 174.49(4) . . ?
O02 Mg C22 127.63(9) . . ?
O01 Mg C22 94.66(8) . . ?
N13 Mg C22 108.08(9) . . ?
N23 Mg C22 26.97(8) . . ?
P21 Mg C22 37.41(6) . . ?
P11 Mg C22 139.66(7) . . ?
O02 Mg C12 96.73(8) . . ?
O01 Mg C12 127.39(9) . . ?
N13 Mg C12 27.01(8) . . ?
N23 Mg C12 108.31(9) . . ?
P21 Mg C12 137.98(7) . . ?
P11 Mg C12 37.01(6) . . ?
C22 Mg C12 123.33(8) . . ?
C12 P11 Si11 110.48(10) . . ?
C12 P11 Mg 73.93(9) . . ?
Si11 P11 Mg 152.06(5) . . ?
N13 C12 C121 122.1(3) . . ?
N13 C12 P11 116.8(2) . . ?
C121 C12 P11 121.1(2) . . ?
N13 C12 Mg 48.69(14) . . ?
C121 C12 Mg 167.4(2) . . ?
P11 C12 Mg 69.06(9) . . ?
C12 N13 Si13 127.9(2) . . ?
C12 N13 Mg 104.3(2) . . ?
Si13 N13 Mg 127.66(12) . . ?
C113 Si11 C112 108.8(3) . . ?
C113 Si11 C111 108.6(2) . . ?
C112 Si11 C111 106.9(2) . . ?
C113 Si11 P11 115.1(2) . . ?
C112 Si11 P11 113.7(2) . . ?
C111 Si11 P11 103.24(13) . . ?
Si11 C111 H11A 109.5(2) . . ?
Si11 C111 H11B 109.41(12) . . ?
H11A C111 H11B 109.4 . . ?
Si11 C111 H11C 109.50(15) . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.6(2) . . ?
Si11 C112 H11E 109.5(2) . . ?
H11D C112 H11E 109.5 . . ?
Si11 C112 H11F 109.38(15) . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.4 . . ?
Si11 C113 H11G 109.5(2) . . ?
Si11 C113 H11H 109.4(2) . . ?
H11G C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5(2) . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C126 C121 C122 118.7(3) . . ?
C126 C121 C12 120.5(3) . . ?
C122 C121 C12 120.8(3) . . ?
C123 C122 C121 120.3(4) . . ?
C123 C122 H12B 120.0(21) . . ?
C121 C122 H12B 119.6(21) . . ?
C124 C123 C122 119.8(4) . . ?
C124 C123 H12E 121.1(28) . . ?
C122 C123 H12E 119.1(28) . . ?
C123 C124 C125 121.0(4) . . ?
C123 C124 H12C 124.2(26) . . ?
C125 C124 H12C 114.8(26) . . ?
C124 C125 C126 119.6(4) . . ?
C124 C125 H12D 120.0(32) . . ?
C126 C125 H12D 120.2(32) . . ?
C121 C126 C125 120.6(4) . . ?
C121 C126 H12A 117.2(18) . . ?
C125 C126 H12A 122.2(18) . . ?
N13 Si13 C131 106.75(14) . . ?
N13 Si13 C133 106.85(14) . . ?
C131 Si13 C133 111.2(2) . . ?
N13 Si13 C132 117.27(14) . . ?
C131 Si13 C132 105.2(2) . . ?
C133 Si13 C132 109.6(2) . . ?
Si13 C131 H13A 109.63(12) . . ?
Si13 C131 H13B 109.36(11) . . ?
H13A C131 H13B 109.5 . . ?
Si13 C131 H13C 109.41(11) . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
Si13 C132 H13D 109.51(12) . . ?
Si13 C132 H13E 109.53(14) . . ?
H13D C132 H13E 109.5 . . ?
Si13 C132 H13F 109.45(11) . . ?
H13D C132 H13F 109.4 . . ?
H13E C132 H13F 109.4 . . ?
Si13 C133 H13G 109.53(13) . . ?
Si13 C133 H13H 109.41(11) . . ?
H13G C133 H13H 109.5 . . ?
Si13 C133 H13I 109.43(14) . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C22 P21 Si21 110.50(10) . . ?
C22 P21 Mg 74.55(9) . . ?
Si21 P21 Mg 148.25(5) . . ?
N23 C22 C221 122.4(2) . . ?
N23 C22 P21 116.4(2) . . ?
C221 C22 P21 121.1(2) . . ?
N23 C22 Mg 48.95(14) . . ?
C221 C22 Mg 170.1(2) . . ?
P21 C22 Mg 68.04(9) . . ?
C22 N23 Si23 128.0(2) . . ?
C22 N23 Mg 104.1(2) . . ?
Si23 N23 Mg 127.78(12) . . ?
C212 Si21 C211 106.0(2) . . ?
C212 Si21 C213 108.8(2) . . ?
C211 Si21 C213 109.3(2) . . ?
C212 Si21 P21 115.24(13) . . ?
C211 Si21 P21 115.38(12) . . ?
C213 Si21 P21 101.94(13) . . ?
Si21 C211 H21A 109.46(12) . . ?
Si21 C211 H21B 109.40(11) . . ?
H21A C211 H21B 109.5 . . ?
Si21 C211 H21C 109.56(12) . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21G 109.4(2) . . ?
Si21 C212 H21H 109.7(2) . . ?
H21G C212 H21H 109.5 . . ?
Si21 C212 H21I 109.37(12) . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.4 . . ?
Si21 C213 H21D 109.47(14) . . ?
Si21 C213 H21E 109.46(14) . . ?
H21D C213 H21E 109.4 . . ?
Si21 C213 H21F 109.56(13) . . ?
H21D C213 H21F 109.4 . . ?
H21E C213 H21F 109.5 . . ?
C226 C221 C222 118.9(3) . . ?
C226 C221 C22 119.7(3) . . ?
C222 C221 C22 121.4(3) . . ?
C221 C222 C223 120.1(3) . . ?
C221 C222 H22A 122.2(19) . . ?
C223 C222 H22A 117.6(19) . . ?
C224 C223 C222 120.5(3) . . ?
C224 C223 H22C 121.4(20) . . ?
C222 C223 H22C 118.1(20) . . ?
C225 C224 C223 119.6(3) . . ?
C225 C224 H22D 119.5(20) . . ?
C223 C224 H22D 120.8(20) . . ?
C224 C225 C226 120.2(3) . . ?
C224 C225 H22E 123.4(21) . . ?
C226 C225 H22E 116.4(21) . . ?
C221 C226 C225 120.8(3) . . ?
C221 C226 H22B 116.4(20) . . ?
C225 C226 H22B 122.8(20) . . ?
N23 Si23 C232 106.56(13) . . ?
N23 Si23 C233 107.64(14) . . ?
C232 Si23 C233 109.8(2) . . ?
N23 Si23 C231 116.00(13) . . ?
C232 Si23 C231 111.8(2) . . ?
C233 Si23 C231 104.9(2) . . ?
Si23 C231 H23A 109.42(11) . . ?
Si23 C231 H23B 109.52(10) . . ?
H23A C231 H23B 109.5 . . ?
Si23 C231 H23C 109.50(10) . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
Si23 C232 H23D 109.43(12) . . ?
Si23 C232 H23E 109.44(11) . . ?
H23D C232 H23E 109.5 . . ?
Si23 C232 H23F 109.57(12) . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
Si23 C233 H23G 109.44(13) . . ?
Si23 C233 H23H 109.41(11) . . ?
H23G C233 H23H 109.5 . . ?
Si23 C233 H23I 109.55(11) . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C014 O01 C011 108.0(2) . . ?
C014 O01 Mg 125.4(2) . . ?
C011 O01 Mg 126.6(2) . . ?
O01 C011 C012 106.6(3) . . ?
O01 C011 H01A 110.4(2) . . ?
C012 C011 H01A 110.5(3) . . ?
O01 C011 H01B 110.4(2) . . ?
C012 C011 H01B 110.4(3) . . ?
H01A C011 H01B 108.6 . . ?
C013 C012 C011 106.7(4) . . ?
C013 C012 H01G 110.4(4) . . ?
C011 C012 H01G 110.4(3) . . ?
C013 C012 H01H 110.4(4) . . ?
C011 C012 H01H 110.4(3) . . ?
H01G C012 H01H 108.6 . . ?
C012 C013 C014 105.8(4) . . ?
C012 C013 H01E 110.6(3) . . ?
C014 C013 H01E 110.6(3) . . ?
C012 C013 H01F 110.6(4) . . ?
C014 C013 H01F 110.6(3) . . ?
H01E C013 H01F 108.7 . . ?
O01 C014 C013 105.2(3) . . ?
O01 C014 H01C 110.8(2) . . ?
C013 C014 H01C 111.5(3) . . ?
O01 C014 H01D 110.5(2) . . ?
C013 C014 H01D 109.9(3) . . ?
H01C C014 H01D 108.8 . . ?
C024 O02 C021 105.1(2) . . ?
C024 O02 Mg 125.9(2) . . ?
C021 O02 Mg 129.1(2) . . ?
O02 C021 C022 105.5(3) . . ?
O02 C021 H02A 110.7(2) . . ?
C022 C021 H02A 110.7(2) . . ?
O02 C021 H02B 110.6(2) . . ?
C022 C021 H02B 110.6(2) . . ?
H02A C021 H02B 108.8 . . ?
C021 C022 C023 104.5(3) . . ?
C021 C022 H02C 110.9(2) . . ?
C023 C022 H02C 110.7(2) . . ?
C021 C022 H02D 110.9(2) . . ?
C023 C022 H02D 111.0(2) . . ?
H02C C022 H02D 108.9 . . ?
C024 C023 C022 104.3(3) . . ?
C024 C023 H02E 110.7(2) . . ?
C022 C023 H02E 110.8(2) . . ?
C024 C023 H02F 111.0(2) . . ?
C022 C023 H02F 111.0(2) . . ?
H02E C023 H02F 108.9 . . ?
O02 C024 C023 105.2(3) . . ?
O02 C024 H02G 110.7(2) . . ?
C023 C024 H02G 111.0(2) . . ?
O02 C024 H02H 110.7(2) . . ?
C023 C024 H02H 110.5(2) . . ?
H02G C024 H02H 108.8 . . ?
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
Mg O02 2.120(2) . ?
Mg O01 2.135(2) . ?
Mg N13 2.188(2) . ?
Mg N23 2.194(2) . ?
Mg P21 2.7151(13) . ?
Mg P11 2.7436(12) . ?
Mg C22 2.822(3) . ?
Mg C12 2.823(3) . ?
P11 C12 1.768(3) . ?
P11 Si11 2.2252(12) . ?
C12 N13 1.323(3) . ?
C12 C121 1.487(4) . ?
N13 Si13 1.753(2) . ?
Si11 C113 1.859(5) . ?
Si11 C112 1.861(4) . ?
Si11 C111 1.866(4) . ?
C111 H11A 0.94(2) . ?
C111 H11B 0.94(2) . ?
C111 H11C 0.94(2) . ?
C112 H11D 0.91(2) . ?
C112 H11E 0.91(2) . ?
C112 H11F 0.91(2) . ?
C113 H11G 0.92(3) . ?
C113 H11H 0.92(3) . ?
C113 H11I 0.92(3) . ?
C121 C126 1.385(4) . ?
C121 C122 1.391(4) . ?
C122 C123 1.388(5) . ?
C122 H12B 0.90(3) . ?
C123 C124 1.362(6) . ?
C123 H12E 0.88(4) . ?
C124 C125 1.372(6) . ?
C124 H12C 0.88(4) . ?
C125 C126 1.385(5) . ?
C125 H12D 0.85(4) . ?
C126 H12A 0.94(3) . ?
Si13 C131 1.858(3) . ?
Si13 C133 1.861(4) . ?
Si13 C132 1.863(3) . ?
C131 H13A 0.91(2) . ?
C131 H13B 0.91(2) . ?
C131 H13C 0.91(2) . ?
C132 H13D 0.92(2) . ?
C132 H13E 0.92(2) . ?
C132 H13F 0.92(2) . ?
C133 H13G 0.93(2) . ?
C133 H13H 0.93(2) . ?
C133 H13I 0.93(2) . ?
P21 C22 1.779(3) . ?
P21 Si21 2.2222(11) . ?
C22 N23 1.319(3) . ?
C22 C221 1.500(4) . ?
N23 Si23 1.753(2) . ?
Si21 C212 1.862(4) . ?
Si21 C211 1.866(4) . ?
Si21 C213 1.876(4) . ?
C211 H21A 0.94(2) . ?
C211 H21B 0.94(2) . ?
C211 H21C 0.94(2) . ?
C212 H21G 0.90(2) . ?
C212 H21H 0.90(2) . ?
C212 H21I 0.90(2) . ?
C213 H21D 0.96(2) . ?
C213 H21E 0.96(2) . ?
C213 H21F 0.96(2) . ?
C221 C226 1.384(4) . ?
C221 C222 1.384(4) . ?
C222 C223 1.393(4) . ?
C222 H22A 0.91(3) . ?
C223 C224 1.377(5) . ?
C223 H22C 0.93(3) . ?
C224 C225 1.374(5) . ?
C224 H22D 0.97(3) . ?
C225 C226 1.386(4) . ?
C225 H22E 0.98(4) . ?
C226 H22B 0.87(3) . ?
Si23 C232 1.854(3) . ?
Si23 C233 1.865(3) . ?
Si23 C231 1.866(3) . ?
C231 H23A 0.93(2) . ?
C231 H23B 0.93(2) . ?
C231 H23C 0.93(2) . ?
C232 H23D 0.93(2) . ?
C232 H23E 0.93(2) . ?
C232 H23F 0.93(2) . ?
C233 H23G 0.94(2) . ?
C233 H23H 0.94(2) . ?
C233 H23I 0.94(2) . ?
O01 C014 1.444(4) . ?
O01 C011 1.449(4) . ?
C011 C012 1.474(5) . ?
C011 H01A 0.94(3) . ?
C011 H01B 0.94(3) . ?
C012 C013 1.458(6) . ?
C012 H01G 0.97 . ?
C012 H01H 0.97 . ?
C013 C014 1.465(5) . ?
C013 H01E 0.97 . ?
C013 H01F 0.97 . ?
C014 H01C 0.91(3) . ?
C014 H01D 0.91(3) . ?
O02 C024 1.432(4) . ?
O02 C021 1.436(4) . ?
C021 C022 1.512(5) . ?
C021 H02A 0.96(2) . ?
C021 H02B 0.96(2) . ?
C022 C023 1.523(5) . ?
C022 H02C 0.97(2) . ?
C022 H02D 0.97(2) . ?
C023 C024 1.515(4) . ?
C023 H02E 0.91(2) . ?
C023 H02F 0.91(2) . ?
C024 H02G 0.97(2) . ?
C024 H02H 0.97(2) . ?
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
O02 Mg P11 C12 -97.60(11) . . . . ?
O01 Mg P11 C12 178.93(11) . . . . ?
N13 Mg P11 C12 -5.98(12) . . . . ?
N23 Mg P11 C12 89.57(12) . . . . ?
P21 Mg P11 C12 26.2(5) . . . . ?
C22 Mg P11 C12 81.25(14) . . . . ?
C12 Mg P11 C12 0.0 . . . . ?
O02 Mg P11 Si11 158.88(11) . . . . ?
O01 Mg P11 Si11 75.41(12) . . . . ?
N13 Mg P11 Si11 -109.50(12) . . . . ?
N23 Mg P11 Si11 -13.95(13) . . . . ?
P21 Mg P11 Si11 -77.4(5) . . . . ?
C22 Mg P11 Si11 -22.3(2) . . . . ?
C12 Mg P11 Si11 -103.52(14) . . . . ?
Si11 P11 C12 N13 160.9(2) . . . . ?
Mg P11 C12 N13 10.0(2) . . . . ?
Si11 P11 C12 C121 -20.8(3) . . . . ?
Mg P11 C12 C121 -171.7(2) . . . . ?
Si11 P11 C12 Mg 150.90(6) . . . . ?
Mg P11 C12 Mg 0.0 . . . . ?
O02 Mg C12 N13 -82.6(2) . . . . ?
O01 Mg C12 N13 -169.5(2) . . . . ?
N13 Mg C12 N13 0.0 . . . . ?
N23 Mg C12 N13 86.9(2) . . . . ?
P21 Mg C12 N13 15.5(2) . . . . ?
P11 Mg C12 N13 -168.1(2) . . . . ?
C22 Mg C12 N13 61.8(2) . . . . ?
O02 Mg C12 C121 -129.1(9) . . . . ?
O01 Mg C12 C121 144.0(9) . . . . ?
N13 Mg C12 C121 -46.5(9) . . . . ?
N23 Mg C12 C121 40.3(9) . . . . ?
P21 Mg C12 C121 -31.1(9) . . . . ?
P11 Mg C12 C121 145.3(9) . . . . ?
C22 Mg C12 C121 15.3(9) . . . . ?
O02 Mg C12 P11 85.54(10) . . . . ?
O01 Mg C12 P11 -1.35(14) . . . . ?
N13 Mg C12 P11 168.1(2) . . . . ?
N23 Mg C12 P11 -104.98(11) . . . . ?
P21 Mg C12 P11 -176.37(7) . . . . ?
P11 Mg C12 P11 0.0 . . . . ?
C22 Mg C12 P11 -130.04(10) . . . . ?
C121 C12 N13 Si13 -7.0(4) . . . . ?
P11 C12 N13 Si13 171.35(15) . . . . ?
Mg C12 N13 Si13 -176.2(3) . . . . ?
C121 C12 N13 Mg 169.2(2) . . . . ?
P11 C12 N13 Mg -12.4(2) . . . . ?
Mg C12 N13 Mg 0.0 . . . . ?
O02 Mg N13 C12 99.6(2) . . . . ?
O01 Mg N13 C12 19.0(3) . . . . ?
N23 Mg N13 C12 -101.3(2) . . . . ?
P21 Mg N13 C12 -168.9(2) . . . . ?
P11 Mg N13 C12 7.9(2) . . . . ?
C22 Mg N13 C12 -129.2(2) . . . . ?
C12 Mg N13 C12 0.0 . . . . ?
O02 Mg N13 Si13 -84.1(2) . . . . ?
O01 Mg N13 Si13 -164.7(2) . . . . ?
N23 Mg N13 Si13 75.0(2) . . . . ?
P21 Mg N13 Si13 7.3(2) . . . . ?
P11 Mg N13 Si13 -175.8(2) . . . . ?
C22 Mg N13 Si13 47.0(2) . . . . ?
C12 Mg N13 Si13 176.2(3) . . . . ?
C12 P11 Si11 C113 -49.8(2) . . . . ?
Mg P11 Si11 C113 44.4(2) . . . . ?
C12 P11 Si11 C112 76.6(2) . . . . ?
Mg P11 Si11 C112 170.8(2) . . . . ?
C12 P11 Si11 C111 -168.0(2) . . . . ?
Mg P11 Si11 C111 -73.8(2) . . . . ?
N13 C12 C121 C126 109.4(3) . . . . ?
P11 C12 C121 C126 -68.9(3) . . . . ?
Mg C12 C121 C126 149.5(8) . . . . ?
N13 C12 C121 C122 -70.9(4) . . . . ?
P11 C12 C121 C122 110.8(3) . . . . ?
Mg C12 C121 C122 -30.9(11) . . . . ?
C126 C121 C122 C123 -0.8(5) . . . . ?
C12 C121 C122 C123 179.6(3) . . . . ?
C121 C122 C123 C124 -0.1(5) . . . . ?
C122 C123 C124 C125 0.4(6) . . . . ?
C123 C124 C125 C126 0.2(6) . . . . ?
C122 C121 C126 C125 1.4(5) . . . . ?
C12 C121 C126 C125 -179.0(3) . . . . ?
C124 C125 C126 C121 -1.1(5) . . . . ?
C12 N13 Si13 C131 -138.9(3) . . . . ?
Mg N13 Si13 C131 45.7(2) . . . . ?
C12 N13 Si13 C133 102.0(3) . . . . ?
Mg N13 Si13 C133 -73.3(2) . . . . ?
C12 N13 Si13 C132 -21.3(3) . . . . ?
Mg N13 Si13 C132 163.3(2) . . . . ?
O02 Mg P21 C22 -175.25(11) . . . . ?
O01 Mg P21 C22 -91.79(11) . . . . ?
N13 Mg P21 C22 91.75(12) . . . . ?
N23 Mg P21 C22 -4.81(12) . . . . ?
P11 Mg P21 C22 60.9(5) . . . . ?
C22 Mg P21 C22 0.0 . . . . ?
C12 Mg P21 C22 84.25(13) . . . . ?
O02 Mg P21 Si21 80.65(10) . . . . ?
O01 Mg P21 Si21 164.12(9) . . . . ?
N13 Mg P21 Si21 -12.34(12) . . . . ?
N23 Mg P21 Si21 -108.90(11) . . . . ?
P11 Mg P21 Si21 -43.2(5) . . . . ?
C22 Mg P21 Si21 -104.10(13) . . . . ?
C12 Mg P21 Si21 -19.84(14) . . . . ?
Si21 P21 C22 N23 155.0(2) . . . . ?
Mg P21 C22 N23 8.0(2) . . . . ?
Si21 P21 C22 C221 -29.0(2) . . . . ?
Mg P21 C22 C221 -175.9(2) . . . . ?
Si21 P21 C22 Mg 146.98(5) . . . . ?
Mg P21 C22 Mg 0.0 . . . . ?
O02 Mg C22 N23 -164.4(2) . . . . ?
O01 Mg C22 N23 -79.1(2) . . . . ?
N13 Mg C22 N23 87.3(2) . . . . ?
N23 Mg C22 N23 0.0 . . . . ?
P21 Mg C22 N23 -170.4(2) . . . . ?
P11 Mg C22 N23 17.0(2) . . . . ?
C12 Mg C22 N23 62.4(2) . . . . ?
O02 Mg C22 C221 165.3(11) . . . . ?
O01 Mg C22 C221 -109.3(11) . . . . ?
N13 Mg C22 C221 57.1(11) . . . . ?
N23 Mg C22 C221 -30.2(11) . . . . ?
P21 Mg C22 C221 159.3(12) . . . . ?
P11 Mg C22 C221 -13.2(12) . . . . ?
C12 Mg C22 C221 32.2(11) . . . . ?
O02 Mg C22 P21 6.00(14) . . . . ?
O01 Mg C22 P21 91.33(10) . . . . ?
N13 Mg C22 P21 -102.24(10) . . . . ?
N23 Mg C22 P21 170.4(2) . . . . ?
P21 Mg C22 P21 0.0 . . . . ?
P11 Mg C22 P21 -172.55(7) . . . . ?
C12 Mg C22 P21 -127.15(10) . . . . ?
C221 C22 N23 Si23 -2.4(4) . . . . ?
P21 C22 N23 Si23 173.57(14) . . . . ?
Mg C22 N23 Si23 -176.5(3) . . . . ?
C221 C22 N23 Mg 174.1(2) . . . . ?
P21 C22 N23 Mg -9.9(2) . . . . ?
Mg C22 N23 Mg 0.0 . . . . ?
O02 Mg N23 C22 27.8(3) . . . . ?
O01 Mg N23 C22 101.8(2) . . . . ?
N13 Mg N23 C22 -100.7(2) . . . . ?
P21 Mg N23 C22 6.4(2) . . . . ?
P11 Mg N23 C22 -168.1(2) . . . . ?
C22 Mg N23 C22 0.0 . . . . ?
C12 Mg N23 C22 -128.7(2) . . . . ?
O02 Mg N23 Si23 -155.7(2) . . . . ?
O01 Mg N23 Si23 -81.7(2) . . . . ?
N13 Mg N23 Si23 75.8(2) . . . . ?
P21 Mg N23 Si23 -177.0(2) . . . . ?
P11 Mg N23 Si23 8.5(2) . . . . ?
C22 Mg N23 Si23 176.5(3) . . . . ?
C12 Mg N23 Si23 47.8(2) . . . . ?
C22 P21 Si21 C212 70.2(2) . . . . ?
Mg P21 Si21 C212 163.9(2) . . . . ?
C22 P21 Si21 C211 -53.8(2) . . . . ?
Mg P21 Si21 C211 39.8(2) . . . . ?
C22 P21 Si21 C213 -172.1(2) . . . . ?
Mg P21 Si21 C213 -78.5(2) . . . . ?
N23 C22 C221 C226 105.2(3) . . . . ?
P21 C22 C221 C226 -70.6(3) . . . . ?
Mg C22 C221 C226 131.9(10) . . . . ?
N23 C22 C221 C222 -73.8(4) . . . . ?
P21 C22 C221 C222 110.4(3) . . . . ?
Mg C22 C221 C222 -47.1(12) . . . . ?
C226 C221 C222 C223 -1.0(4) . . . . ?
C22 C221 C222 C223 178.0(3) . . . . ?
C221 C222 C223 C224 -1.2(5) . . . . ?
C222 C223 C224 C225 1.6(5) . . . . ?
C223 C224 C225 C226 0.2(5) . . . . ?
C222 C221 C226 C225 2.9(5) . . . . ?
C22 C221 C226 C225 -176.2(3) . . . . ?
C224 C225 C226 C221 -2.5(5) . . . . ?
C22 N23 Si23 C232 94.2(3) . . . . ?
Mg N23 Si23 C232 -81.5(2) . . . . ?
C22 N23 Si23 C233 -148.0(3) . . . . ?
Mg N23 Si23 C233 36.2(2) . . . . ?
C22 N23 Si23 C231 -31.0(3) . . . . ?
Mg N23 Si23 C231 153.3(2) . . . . ?
O02 Mg O01 C014 -61.1(3) . . . . ?
N13 Mg O01 C014 21.7(4) . . . . ?
N23 Mg O01 C014 145.1(3) . . . . ?
P21 Mg O01 C014 -150.9(3) . . . . ?
P11 Mg O01 C014 31.6(3) . . . . ?
C22 Mg O01 C014 171.5(3) . . . . ?
C12 Mg O01 C014 32.4(3) . . . . ?
O02 Mg O01 C011 122.2(3) . . . . ?
N13 Mg O01 C011 -155.1(3) . . . . ?
N23 Mg O01 C011 -31.7(3) . . . . ?
P21 Mg O01 C011 32.3(3) . . . . ?
P11 Mg O01 C011 -145.2(3) . . . . ?
C22 Mg O01 C011 -5.2(3) . . . . ?
C12 Mg O01 C011 -144.3(2) . . . . ?
C014 O01 C011 C012 10.8(5) . . . . ?
Mg O01 C011 C012 -172.0(3) . . . . ?
O01 C011 C012 C013 7.0(6) . . . . ?
C011 C012 C013 C014 -21.8(7) . . . . ?
C011 O01 C014 C013 -24.3(5) . . . . ?
Mg O01 C014 C013 158.5(3) . . . . ?
C012 C013 C014 O01 28.3(6) . . . . ?
O01 Mg O02 C024 -57.7(2) . . . . ?
N13 Mg O02 C024 148.5(2) . . . . ?
N23 Mg O02 C024 17.7(4) . . . . ?
P21 Mg O02 C024 36.8(2) . . . . ?
P11 Mg O02 C024 -147.7(2) . . . . ?
C22 Mg O02 C024 33.2(3) . . . . ?
C12 Mg O02 C024 175.3(2) . . . . ?
O01 Mg O02 C021 122.6(3) . . . . ?
N13 Mg O02 C021 -31.2(3) . . . . ?
N23 Mg O02 C021 -162.1(2) . . . . ?
P21 Mg O02 C021 -142.9(2) . . . . ?
P11 Mg O02 C021 32.5(3) . . . . ?
C22 Mg O02 C021 -146.6(2) . . . . ?
C12 Mg O02 C021 -4.5(3) . . . . ?
C024 O02 C021 C022 38.1(3) . . . . ?
Mg O02 C021 C022 -142.1(2) . . . . ?
O02 C021 C022 C023 -21.7(4) . . . . ?
C021 C022 C023 C024 -1.6(4) . . . . ?
C021 O02 C024 C023 -39.1(3) . . . . ?
Mg O02 C024 C023 141.1(2) . . . . ?
C022 C023 C024 O02 24.4(4) . . . . ?
