#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:01:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179045 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300784.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_4300784
loop_
_publ_author_name
'Gerd Fischer'
'Sebastian Herler'
'Peter Mayer'
'Axel Schulz'
'Alexander Villinger'
'Jan J. Weigand'
_publ_contact_author_address
;

Department Chemie und Biochemie

Ludwig-Maximilians Universität

Butenandtstraße 5-13 (Haus F)

D-81377 München

Bundesrepublik Deutschland

;
_publ_contact_author_email       lex@cup.uni-muenchen.de
_publ_contact_author_fax         +49-89-2180-77492
_publ_contact_author_name        'Axel Schulz'
_publ_section_title
;

Mono-, Di-, and Tricoordinated Phosphorus Attached to a N-N Unit: An

Experimental and Theoretical Study

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1740
_journal_page_last               1751
_journal_paper_doi               10.1021/ic048286m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'Mg CL2 C8 H16 O2, 2(Mg N2 P O3 Si3 C13 H35)'
_chemical_formula_sum            'C34 H86 Cl2 Mg3 N4 O8 P2 Si6'
_chemical_formula_weight         1053.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_author_name               'Albrecht, S.'
_audit_block_code                Mg_PO2_NTMS_thf_in125_schulz
_audit_creation_date             17-Mar-04
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             23-Jun-04
_cell_angle_alpha                90.00
_cell_angle_beta                 98.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.669(3)
_cell_length_b                   27.625(6)
_cell_length_c                   15.347(3)
_cell_measurement_reflns_used    92291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     5732(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
;

A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.

Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for

crystal structure determination and refinement; J. Appl. Crystallogr. 1999,

32, 115-119.

;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0596458
_diffrn_orient_matrix_UB_12      0.0171980
_diffrn_orient_matrix_UB_13      -0.0151169
_diffrn_orient_matrix_UB_21      -0.0421936
_diffrn_orient_matrix_UB_22      0.0283028
_diffrn_orient_matrix_UB_23      -0.0219273
_diffrn_orient_matrix_UB_31      0.0115231
_diffrn_orient_matrix_UB_32      0.0146150
_diffrn_orient_matrix_UB_33      0.0602521
_diffrn_radiation_collimation    0.6
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            83838
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.20
_diffrn_source_current           90.00
_diffrn_source_power             4.050
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           45.00
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2206(4)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+1.8678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                9196
_reflns_number_total             13116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048286msi20050120_015118.cif
_cod_data_source_block           in125
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300784
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 0.5895(3) 0.16820(12) 0.5502(2) 0.0570(9) Uani 1 1 d . . .
H1A H 0.5356 0.1670 0.5837 0.085 Uiso 1 1 calc R . .
H1B H 0.5647 0.1759 0.4900 0.085 Uiso 1 1 calc R . .
H1C H 0.6358 0.1926 0.5742 0.085 Uiso 1 1 calc R . .
C2 C 0.5586(2) 0.06536(12) 0.4963(2) 0.0518(8) Uani 1 1 d . . .
H2A H 0.5036 0.0627 0.5284 0.078 Uiso 1 1 calc R . .
H2B H 0.5880 0.0341 0.4920 0.078 Uiso 1 1 calc R . .
H2C H 0.5359 0.0775 0.4382 0.078 Uiso 1 1 calc R . .
C3 C 0.7571(2) 0.11146(14) 0.4897(2) 0.0540(9) Uani 1 1 d . . .
H3A H 0.7905 0.0808 0.4918 0.081 Uiso 1 1 calc R . .
H3B H 0.8028 0.1361 0.5138 0.081 Uiso 1 1 calc R . .
H3C H 0.7318 0.1193 0.4296 0.081 Uiso 1 1 calc R . .
C4 C 0.6554(2) -0.02654(11) 0.7024(2) 0.0494(8) Uani 1 1 d . . .
H4A H 0.6613 -0.0216 0.7649 0.074 Uiso 1 1 calc R . .
H4B H 0.6247 -0.0573 0.6875 0.074 Uiso 1 1 calc R . .
H4C H 0.6158 -0.0012 0.6724 0.074 Uiso 1 1 calc R . .
C5 C 0.7634(3) -0.03509(11) 0.5470(2) 0.0547(9) Uani 1 1 d . . .
H5A H 0.8268 -0.0351 0.5271 0.082 Uiso 1 1 calc R . .
H5B H 0.7235 -0.0095 0.5184 0.082 Uiso 1 1 calc R . .
H5C H 0.7312 -0.0656 0.5330 0.082 Uiso 1 1 calc R . .
C6 C 0.8504(3) -0.07815(11) 0.7246(2) 0.0553(9) Uani 1 1 d . . .
H6A H 0.9158 -0.0790 0.7089 0.083 Uiso 1 1 calc R . .
H6B H 0.8165 -0.1077 0.7065 0.083 Uiso 1 1 calc R . .
H6C H 0.8547 -0.0746 0.7873 0.083 Uiso 1 1 calc R . .
C7 C 0.9979(2) 0.08752(13) 0.6193(2) 0.0509(8) Uani 1 1 d . . .
H7A H 0.9586 0.0844 0.5623 0.076 Uiso 1 1 calc R . .
H7B H 1.0668 0.0870 0.6130 0.076 Uiso 1 1 calc R . .
H7C H 0.9825 0.1176 0.6456 0.076 Uiso 1 1 calc R . .
C8 C 1.0438(2) 0.04008(13) 0.8018(2) 0.0530(9) Uani 1 1 d . . .
H8A H 1.0275 0.0132 0.8367 0.080 Uiso 1 1 calc R . .
H8B H 1.0288 0.0698 0.8295 0.080 Uiso 1 1 calc R . .
H8C H 1.1130 0.0391 0.7970 0.080 Uiso 1 1 calc R . .
C10 C 0.8407(2) 0.23282(13) 0.6460(2) 0.0501(8) Uani 1 1 d . . .
H10A H 0.9008 0.2159 0.6674 0.075 Uiso 1 1 calc R . .
H10B H 0.8545 0.2585 0.6074 0.075 Uiso 1 1 calc R . .
H10C H 0.7942 0.2107 0.6143 0.075 Uiso 1 1 calc R . .
C11 C 0.6706(2) 0.29108(11) 0.6961(2) 0.0465(8) Uani 1 1 d . . .
H11A H 0.6416 0.3048 0.7438 0.070 Uiso 1 1 calc R . .
H11B H 0.6250 0.2686 0.6643 0.070 Uiso 1 1 calc R . .
H11C H 0.6852 0.3164 0.6572 0.070 Uiso 1 1 calc R . .
C12 C 0.8789(3) 0.30465(11) 0.7934(2) 0.0563(9) Uani 1 1 d . . .
H12A H 0.8546 0.3192 0.8429 0.084 Uiso 1 1 calc R . .
H12B H 0.8880 0.3293 0.7512 0.084 Uiso 1 1 calc R . .
H12C H 0.9409 0.2890 0.8130 0.084 Uiso 1 1 calc R . .
C13 C 0.4356(2) 0.18815(12) 0.9361(2) 0.0516(8) Uani 1 1 d . . .
H13A H 0.4629 0.1840 0.9970 0.077 Uiso 1 1 calc R . .
H13B H 0.4467 0.1594 0.9039 0.077 Uiso 1 1 calc R . .
H13C H 0.3658 0.1941 0.9315 0.077 Uiso 1 1 calc R . .
C14 C 0.4461(2) 0.25055(12) 0.7714(2) 0.0493(8) Uani 1 1 d . . .
H14A H 0.4787 0.2778 0.7498 0.074 Uiso 1 1 calc R . .
H14B H 0.3763 0.2568 0.7656 0.074 Uiso 1 1 calc R . .
H14C H 0.4574 0.2223 0.7379 0.074 Uiso 1 1 calc R . .
C15 C 0.4560(3) 0.29646(13) 0.9426(2) 0.0596(9) Uani 1 1 d . . .
H15A H 0.4861 0.3241 0.9197 0.089 Uiso 1 1 calc R . .
H15B H 0.4759 0.2947 1.0052 0.089 Uiso 1 1 calc R . .
H15C H 0.3853 0.2994 0.9301 0.089 Uiso 1 1 calc R . .
C16 C 0.7017(3) 0.33049(12) 0.9724(3) 0.0675(10) Uani 1 1 d . . .
H16A H 0.6356 0.3431 0.9601 0.101 Uiso 1 1 calc R . .
H16B H 0.7345 0.3349 0.9219 0.101 Uiso 1 1 calc R . .
H16C H 0.7373 0.3474 1.0219 0.101 Uiso 1 1 calc R . .
C17 C 0.6441(3) 0.25793(15) 1.1037(2) 0.0656(11) Uani 1 1 d . . .
H17A H 0.5767 0.2689 1.0951 0.098 Uiso 1 1 calc R . .
H17B H 0.6821 0.2769 1.1490 0.098 Uiso 1 1 calc R . .
H17C H 0.6464 0.2245 1.1211 0.098 Uiso 1 1 calc R . .
C19 C 0.8315(2) -0.02266(10) 0.9499(2) 0.0428(7) Uani 1 1 d . . .
H19A H 0.8958 -0.0175 0.9849 0.051 Uiso 1 1 calc R . .
H19B H 0.8363 -0.0156 0.8888 0.051 Uiso 1 1 calc R . .
C20 C 0.7976(3) -0.07396(12) 0.9596(3) 0.0718(11) Uani 1 1 d . . .
H20A H 0.7867 -0.0899 0.9027 0.086 Uiso 1 1 calc R . .
H20B H 0.8470 -0.0920 0.9984 0.086 Uiso 1 1 calc R . .
C21 C 0.7092(4) -0.07132(15) 0.9952(5) 0.143(3) Uani 1 1 d . . .
H21A H 0.7145 -0.0914 1.0475 0.171 Uiso 1 1 calc R . .
H21B H 0.6555 -0.0838 0.9528 0.171 Uiso 1 1 calc R . .
C23 C 0.7876(3) 0.08410(19) 1.1515(2) 0.0826(14) Uani 1 1 d . . .
H23A H 0.7973 0.0499 1.1640 0.099 Uiso 1 1 calc R . .
H23B H 0.8501 0.0979 1.1410 0.099 Uiso 1 1 calc R . .
C24 C 0.6311(4) 0.1146(2) 1.1031(3) 0.109(2) Uani 1 1 d . . .
H24A H 0.5714 0.0956 1.0870 0.130 Uiso 1 1 calc R . .
H24B H 0.6214 0.1462 1.0756 0.130 Uiso 1 1 calc R . .
C25 C 0.7532(5) 0.1080(3) 1.2241(3) 0.176(4) Uani 1 1 d . . .
H25A H 0.7616 0.0869 1.2752 0.212 Uiso 1 1 calc R . .
H25B H 0.7914 0.1372 1.2390 0.212 Uiso 1 1 calc R . .
C26 C 0.6543(5) 0.1195(3) 1.2010(3) 0.174(4) Uani 1 1 d . . .
H26A H 0.6420 0.1524 1.2188 0.208 Uiso 1 1 calc R . .
H26B H 0.6134 0.0977 1.2297 0.208 Uiso 1 1 calc R . .
C27 C 1.0580(2) 0.20275(12) 0.9541(2) 0.0476(8) Uani 1 1 d . . .
H27A H 1.0553 0.1783 0.9990 0.057 Uiso 1 1 calc R . .
H27B H 1.0320 0.2328 0.9739 0.057 Uiso 1 1 calc R . .
C28 C 1.1616(2) 0.20955(15) 0.9371(2) 0.0604(10) Uani 1 1 d . . .
H28A H 1.1852 0.2417 0.9549 0.073 Uiso 1 1 calc R . .
H28B H 1.2050 0.1858 0.9694 0.073 Uiso 1 1 calc R . .
C29 C 1.1590(3) 0.2032(3) 0.8446(3) 0.147(3) Uani 1 1 d . . .
H29A H 1.1739 0.2337 0.8182 0.177 Uiso 1 1 calc R . .
H29B H 1.2089 0.1799 0.8339 0.177 Uiso 1 1 calc R . .
C30 C 1.0640(2) 0.18671(16) 0.8049(2) 0.0650(11) Uani 1 1 d . . .
H30A H 1.0686 0.1541 0.7824 0.078 Uiso 1 1 calc R . .
H30B H 1.0377 0.2077 0.7564 0.078 Uiso 1 1 calc R . .
C31 C 0.3835(2) 0.12265(14) 0.6973(3) 0.0811(14) Uani 1 1 d . . .
H31A H 0.4035 0.1464 0.7430 0.097 Uiso 1 1 calc R . .
H31B H 0.3716 0.1392 0.6410 0.097 Uiso 1 1 calc R . .
C32 C 0.2964(3) 0.0986(2) 0.7137(5) 0.117(2) Uani 1 1 d . . .
H32A H 0.2411 0.1084 0.6702 0.141 Uiso 1 1 calc R . .
H32B H 0.2816 0.1075 0.7715 0.141 Uiso 1 1 calc R . .
C33 C 0.3101(3) 0.04722(17) 0.7094(3) 0.0786(13) Uani 1 1 d . . .
H33A H 0.2636 0.0334 0.6622 0.094 Uiso 1 1 calc R . .
H33B H 0.3000 0.0321 0.7645 0.094 Uiso 1 1 calc R . .
C40 C 0.8266(2) 0.24273(12) 1.0221(2) 0.0462(8) Uani 1 1 d . . .
H40A H 0.8269 0.2089 1.0362 0.069 Uiso 1 1 calc R . .
H40B H 0.8612 0.2604 1.0710 0.069 Uiso 1 1 calc R . .
H40C H 0.8586 0.2476 0.9712 0.069 Uiso 1 1 calc R . .
C41 C 0.6875(3) -0.02297(13) 1.0176(3) 0.0671(11) Uani 1 1 d . . .
H41A H 0.6948 -0.0192 1.0811 0.080 Uiso 1 1 calc R . .
H41B H 0.6202 -0.0145 0.9928 0.080 Uiso 1 1 calc R . .
C42 C 0.4126(2) 0.03949(12) 0.6930(2) 0.0564(9) Uani 1 1 d . . .
H42A H 0.4474 0.0182 0.7373 0.068 Uiso 1 1 calc R . .
H42B H 0.4129 0.0249 0.6355 0.068 Uiso 1 1 calc R . .
C47 C 1.0208(3) -0.01784(14) 0.6373(3) 0.0633(10) Uani 1 1 d . . .
H47A H 0.9856 -0.0219 0.5789 0.095 Uiso 1 1 calc R . .
H47B H 1.0126 -0.0462 0.6716 0.095 Uiso 1 1 calc R . .
H47C H 1.0898 -0.0130 0.6344 0.095 Uiso 1 1 calc R . .
N1 N 0.62559(14) 0.23311(7) 0.91238(13) 0.0265(5) Uani 1 1 d . . .
N2 N 0.77082(14) 0.21406(7) 0.81386(13) 0.0255(4) Uani 1 1 d . . .
N3 N 0.84311(15) 0.02924(7) 0.69659(13) 0.0281(5) Uani 1 1 d . . .
N4 N 0.68670(14) 0.09130(7) 0.66164(13) 0.0253(4) Uani 1 1 d . . .
Si1 Si 0.49599(5) 0.24032(3) 0.88984(5) 0.03605(19) Uani 1 1 d . . .
Si2 Si 0.69686(6) 0.26464(3) 0.99859(5) 0.03495(19) Uani 1 1 d . . .
Si3 Si 0.78709(6) 0.25878(3) 0.74094(5) 0.03155(18) Uani 1 1 d . . .
Si4 Si 0.97041(5) 0.03637(3) 0.69055(5) 0.03701(19) Uani 1 1 d . . .
Si5 Si 0.78054(6) -0.02562(3) 0.66844(5) 0.03615(19) Uani 1 1 d . . .
Si6 Si 0.65282(5) 0.10803(3) 0.55533(5) 0.03048(17) Uani 1 1 d . . .
P1 P 0.78252(4) 0.07732(2) 0.72929(4) 0.02233(14) Uani 1 1 d . . .
P2 P 0.67975(4) 0.19193(2) 0.85389(4) 0.02258(14) Uani 1 1 d . . .
Mg1 Mg 0.86364(6) 0.15576(3) 0.85731(5) 0.02397(18) Uani 1 1 d . . .
Mg2 Mg 0.59978(6) 0.09971(3) 0.76308(5) 0.02613(19) Uani 1 1 d . . .
Mg3 Mg 0.73545(6) 0.07988(3) 0.94400(5) 0.02608(19) Uani 1 1 d . . .
Cl1 Cl 0.91855(5) 0.09710(2) 0.97620(4) 0.03354(16) Uani 1 1 d . . .
Cl2 Cl 0.55046(5) 0.06585(3) 0.89834(5) 0.03877(17) Uani 1 1 d . . .
O1 O 0.45959(13) 0.08666(7) 0.69665(13) 0.0416(5) Uani 1 1 d . . .
O2 O 1.00130(12) 0.18755(7) 0.87159(12) 0.0358(4) Uani 1 1 d . . .
O3 O 0.71371(15) 0.09088(7) 1.07571(12) 0.0428(5) Uani 1 1 d . . .
O4 O 0.75771(14) 0.00755(7) 0.98086(13) 0.0380(5) Uani 1 1 d . . .
O5 O 0.86232(11) 0.11586(6) 0.75154(11) 0.0255(4) Uani 1 1 d . . .
O6 O 0.73700(12) 0.06586(6) 0.81367(10) 0.0249(4) Uani 1 1 d . . .
O7 O 0.59664(11) 0.16910(6) 0.79030(11) 0.0275(4) Uani 1 1 d . . .
O8 O 0.73050(11) 0.15177(6) 0.91545(11) 0.0247(4) Uani 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'
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'
Mg Mg 0.0486 0.0363 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.070000
-1 0 0 0.250000
0 1 0 0.010000
0 -1 0 0.250000
0 0 1 0.150000
0 0 -1 0.090000
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
O4 C19 C20 105.8(3) . . ?
C21 C20 C19 106.6(3) . . ?
C20 C21 C41 111.5(3) . . ?
C25 C23 O3 107.3(4) . . ?
O3 C24 C26 106.2(4) . . ?
C26 C25 C23 109.2(5) . . ?
C25 C26 C24 106.9(4) . . ?
O2 C27 C28 106.5(2) . . ?
C29 C28 C27 105.9(3) . . ?
C30 C29 C28 110.6(3) . . ?
C29 C30 O2 107.1(3) . . ?
C32 C31 O1 107.7(4) . . ?
C31 C32 C33 109.6(4) . . ?
C32 C33 C42 106.6(3) . . ?
C21 C41 O4 106.1(3) . . ?
O1 C42 C33 106.8(3) . . ?
P2 N1 Si2 119.85(12) . . ?
P2 N1 Si1 118.57(12) . . ?
Si2 N1 Si1 121.43(12) . . ?
P2 N2 Si3 135.93(13) . . ?
P2 N2 Mg1 93.05(10) . . ?
Si3 N2 Mg1 129.37(11) . . ?
P1 N3 Si5 120.67(12) . . ?
P1 N3 Si4 117.38(12) . . ?
Si5 N3 Si4 121.95(12) . . ?
P1 N4 Si6 140.84(13) . . ?
P1 N4 Mg2 92.53(10) . . ?
Si6 N4 Mg2 125.32(11) . . ?
N1 Si1 C13 109.16(12) . . ?
N1 Si1 C14 114.85(13) . . ?
C13 Si1 C14 111.79(16) . . ?
N1 Si1 C15 110.98(14) . . ?
C13 Si1 C15 107.68(17) . . ?
C14 Si1 C15 102.00(15) . . ?
N1 Si2 C40 113.12(12) . . ?
N1 Si2 C16 110.78(14) . . ?
C40 Si2 C16 107.25(17) . . ?
N1 Si2 C17 111.07(15) . . ?
C40 Si2 C17 106.16(16) . . ?
C16 Si2 C17 108.20(18) . . ?
N2 Si3 C11 113.70(12) . . ?
N2 Si3 C10 109.78(13) . . ?
C11 Si3 C10 107.90(15) . . ?
N2 Si3 C12 110.55(13) . . ?
C11 Si3 C12 108.37(15) . . ?
C10 Si3 C12 106.23(16) . . ?
N3 Si4 C8 111.19(13) . . ?
N3 Si4 C7 113.69(13) . . ?
C8 Si4 C7 111.83(16) . . ?
N3 Si4 C47 111.07(14) . . ?
C8 Si4 C47 105.13(16) . . ?
C7 Si4 C47 103.33(17) . . ?
N3 Si5 C4 112.10(12) . . ?
N3 Si5 C5 110.55(13) . . ?
C4 Si5 C5 107.07(16) . . ?
N3 Si5 C6 110.89(13) . . ?
C4 Si5 C6 106.70(16) . . ?
C5 Si5 C6 109.38(15) . . ?
N4 Si6 C3 114.33(13) . . ?
N4 Si6 C1 110.04(14) . . ?
C3 Si6 C1 108.50(17) . . ?
N4 Si6 C2 111.38(13) . . ?
C3 Si6 C2 107.21(16) . . ?
C1 Si6 C2 104.90(16) . . ?
O5 P1 O6 108.49(9) . . ?
O5 P1 N4 117.92(10) . . ?
O6 P1 N4 101.61(10) . . ?
O5 P1 N3 104.52(10) . . ?
O6 P1 N3 111.36(10) . . ?
N4 P1 N3 112.99(11) . . ?
O5 P1 Mg2 116.66(7) . . ?
O6 P1 Mg2 52.33(7) . . ?
N4 P1 Mg2 51.27(8) . . ?
N3 P1 Mg2 138.57(8) . . ?
O5 P1 Mg1 34.24(7) . . ?
O6 P1 Mg1 75.95(7) . . ?
N4 P1 Mg1 115.92(8) . . ?
N3 P1 Mg1 127.64(8) . . ?
Mg2 P1 Mg1 88.40(3) . . ?
O7 P2 O8 108.58(10) . . ?
O7 P2 N2 117.70(10) . . ?
O8 P2 N2 101.82(10) . . ?
O7 P2 N1 106.03(10) . . ?
O8 P2 N1 110.48(10) . . ?
N2 P2 N1 112.11(11) . . ?
O7 P2 Mg1 117.68(7) . . ?
O8 P2 Mg1 52.57(6) . . ?
N2 P2 Mg1 50.92(8) . . ?
N1 P2 Mg1 136.07(8) . . ?
O7 P2 Mg2 34.06(7) . . ?
O8 P2 Mg2 77.16(7) . . ?
N2 P2 Mg2 113.31(8) . . ?
N1 P2 Mg2 130.94(8) . . ?
Mg1 P2 Mg2 88.25(3) . . ?
O5 Mg1 O2 103.00(8) . . ?
O5 Mg1 N2 103.72(8) . . ?
O2 Mg1 N2 101.93(9) . . ?
O5 Mg1 O8 114.26(8) . . ?
O2 Mg1 O8 142.75(8) . . ?
N2 Mg1 O8 70.18(7) . . ?
O5 Mg1 Cl1 101.98(6) . . ?
O2 Mg1 Cl1 91.59(7) . . ?
N2 Mg1 Cl1 147.29(7) . . ?
O8 Mg1 Cl1 80.98(5) . . ?
O5 Mg1 P2 107.29(6) . . ?
O2 Mg1 P2 132.71(7) . . ?
N2 Mg1 P2 36.03(6) . . ?
O8 Mg1 P2 35.10(5) . . ?
Cl1 Mg1 P2 115.95(4) . . ?
O5 Mg1 P1 25.99(5) . . ?
O2 Mg1 P1 128.09(6) . . ?
N2 Mg1 P1 101.35(7) . . ?
O8 Mg1 P1 88.92(5) . . ?
Cl1 Mg1 P1 93.00(4) . . ?
P2 Mg1 P1 90.07(3) . . ?
O5 Mg1 Mg3 92.17(6) . . ?
O2 Mg1 Mg3 142.71(7) . . ?
N2 Mg1 Mg3 107.29(6) . . ?
O8 Mg1 Mg3 39.74(5) . . ?
Cl1 Mg1 Mg3 51.65(3) . . ?
P2 Mg1 Mg3 71.34(3) . . ?
P1 Mg1 Mg3 67.92(3) . . ?
O7 Mg2 O1 103.16(8) . . ?
O7 Mg2 N4 107.30(8) . . ?
O1 Mg2 N4 101.50(9) . . ?
O7 Mg2 O6 113.29(7) . . ?
O1 Mg2 O6 143.51(8) . . ?
N4 Mg2 O6 70.11(7) . . ?
O7 Mg2 Cl2 100.04(6) . . ?
O1 Mg2 Cl2 90.03(7) . . ?
N4 Mg2 Cl2 146.78(7) . . ?
O6 Mg2 Cl2 82.07(6) . . ?
O7 Mg2 P1 108.34(6) . . ?
O1 Mg2 P1 133.11(7) . . ?
N4 Mg2 P1 36.20(6) . . ?
O6 Mg2 P1 35.04(5) . . ?
Cl2 Mg2 P1 116.87(4) . . ?
O7 Mg2 P2 25.71(5) . . ?
O1 Mg2 P2 128.28(7) . . ?
N4 Mg2 P2 103.20(6) . . ?
O6 Mg2 P2 87.87(5) . . ?
Cl2 Mg2 P2 93.25(4) . . ?
P1 Mg2 P2 89.98(3) . . ?
O7 Mg2 Mg3 90.61(6) . . ?
O1 Mg2 Mg3 141.93(7) . . ?
N4 Mg2 Mg3 108.02(6) . . ?
O6 Mg2 Mg3 39.89(5) . . ?
Cl2 Mg2 Mg3 52.36(3) . . ?
P1 Mg2 Mg3 71.83(3) . . ?
P2 Mg2 Mg3 67.37(3) . . ?
O8 Mg3 O6 88.79(7) . . ?
O8 Mg3 O4 173.15(8) . . ?
O6 Mg3 O4 93.55(8) . . ?
O8 Mg3 O3 93.50(8) . . ?
O6 Mg3 O3 172.14(8) . . ?
O4 Mg3 O3 85.04(8) . . ?
O8 Mg3 Cl1 81.87(5) . . ?
O6 Mg3 Cl1 94.27(6) . . ?
O4 Mg3 Cl1 91.53(6) . . ?
O3 Mg3 Cl1 93.49(7) . . ?
O8 Mg3 Cl2 95.11(6) . . ?
O6 Mg3 Cl2 81.66(6) . . ?
O4 Mg3 Cl2 91.60(6) . . ?
O3 Mg3 Cl2 90.65(7) . . ?
Cl1 Mg3 Cl2 175.01(4) . . ?
O8 Mg3 Mg1 42.42(5) . . ?
O6 Mg3 Mg1 68.00(5) . . ?
O4 Mg3 Mg1 133.14(6) . . ?
O3 Mg3 Mg1 118.35(7) . . ?
Cl1 Mg3 Mg1 50.20(3) . . ?
Cl2 Mg3 Mg1 125.13(4) . . ?
O8 Mg3 Mg2 69.13(5) . . ?
O6 Mg3 Mg2 42.19(5) . . ?
O4 Mg3 Mg2 116.65(6) . . ?
O3 Mg3 Mg2 132.23(7) . . ?
Cl1 Mg3 Mg2 125.28(4) . . ?
Cl2 Mg3 Mg2 49.75(3) . . ?
Mg1 Mg3 Mg2 78.69(3) . . ?
Mg1 Cl1 Mg3 78.15(4) . . ?
Mg2 Cl2 Mg3 77.90(4) . . ?
C31 O1 C42 107.7(2) . . ?
C31 O1 Mg2 119.6(2) . . ?
C42 O1 Mg2 123.35(18) . . ?
C30 O2 C27 109.3(2) . . ?
C30 O2 Mg1 123.52(17) . . ?
C27 O2 Mg1 125.52(17) . . ?
C24 O3 C23 108.4(3) . . ?
C24 O3 Mg3 125.5(2) . . ?
C23 O3 Mg3 125.2(2) . . ?
C19 O4 C41 109.1(2) . . ?
C19 O4 Mg3 123.07(16) . . ?
C41 O4 Mg3 125.63(18) . . ?
P1 O5 Mg1 119.77(10) . . ?
P1 O6 Mg3 147.54(11) . . ?
P1 O6 Mg2 92.63(8) . . ?
Mg3 O6 Mg2 97.93(8) . . ?
P2 O7 Mg2 120.23(10) . . ?
P2 O8 Mg3 145.78(10) . . ?
P2 O8 Mg1 92.33(8) . . ?
Mg3 O8 Mg1 97.85(7) . . ?
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 Si6 1.870(3) . ?
C2 Si6 1.878(3) . ?
C3 Si6 1.866(3) . ?
C4 Si5 1.860(3) . ?
C5 Si5 1.862(3) . ?
C6 Si5 1.876(3) . ?
C7 Si4 1.859(3) . ?
C8 Si4 1.851(3) . ?
C10 Si3 1.868(3) . ?
C11 Si3 1.866(3) . ?
C12 Si3 1.879(3) . ?
C13 Si1 1.854(3) . ?
C14 Si1 1.866(3) . ?
C15 Si1 1.869(3) . ?
C16 Si2 1.866(4) . ?
C17 Si2 1.871(3) . ?
C19 O4 1.443(3) . ?
C19 C20 1.505(4) . ?
C20 C21 1.400(6) . ?
C21 C41 1.422(6) . ?
C23 C25 1.432(6) . ?
C23 O3 1.436(4) . ?
C24 O3 1.422(4) . ?
C24 C26 1.496(6) . ?
C25 C26 1.384(8) . ?
C27 O2 1.446(3) . ?
C27 C28 1.489(4) . ?
C28 C29 1.426(5) . ?
C29 C30 1.425(5) . ?
C30 O2 1.428(4) . ?
C31 C32 1.417(6) . ?
C31 O1 1.441(4) . ?
C32 C33 1.436(6) . ?
C33 C42 1.475(5) . ?
C40 Si2 1.858(3) . ?
C41 O4 1.453(4) . ?
C42 O1 1.450(4) . ?
C47 Si4 1.884(3) . ?
N1 P2 1.686(2) . ?
N1 Si2 1.755(2) . ?
N1 Si1 1.766(2) . ?
N2 P2 1.589(2) . ?
N2 Si3 1.703(2) . ?
N2 Mg1 2.098(2) . ?
N3 P1 1.681(2) . ?
N3 Si5 1.762(2) . ?
N3 Si4 1.767(2) . ?
N4 P1 1.594(2) . ?
N4 Si6 1.693(2) . ?
N4 Mg2 2.106(2) . ?
P1 O5 1.5264(17) . ?
P1 O6 1.5499(18) . ?
P1 Mg2 2.6967(11) . ?
P1 Mg1 3.0237(11) . ?
P2 O7 1.5212(17) . ?
P2 O8 1.5529(17) . ?
P2 Mg1 2.6984(11) . ?
P2 Mg2 3.0296(11) . ?
Mg1 O5 1.9600(18) . ?
Mg1 O2 2.0588(19) . ?
Mg1 O8 2.1446(18) . ?
Mg1 Cl1 2.4727(11) . ?
Mg1 Mg3 3.1497(12) . ?
Mg2 O7 1.9639(19) . ?
Mg2 O1 2.065(2) . ?
Mg2 O6 2.1368(18) . ?
Mg2 Cl2 2.4599(12) . ?
Mg2 Mg3 3.1515(15) . ?
Mg3 O8 2.0326(18) . ?
Mg3 O6 2.0405(18) . ?
Mg3 O4 2.087(2) . ?
Mg3 O3 2.108(2) . ?
Mg3 Cl1 2.5240(11) . ?
Mg3 Cl2 2.5522(12) . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?
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
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
1 1.0
