#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309382.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_4309382
loop_
_publ_author_name
'Andrea Armstrong'
'Tristram Chivers'
'Heikki M. Tuononen'
'Masood Parvez'
_publ_contact_author_address
; Department of Chemistry
  University of Calgary
  Calgary Alberta T2N 1N4
  Canada
;
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_fax         '001 403 289 9488'
_publ_contact_author_name        'Dr Tristram Chivers'
_publ_contact_author_phone       '001 403 220 5741'
_publ_section_title
;
Synthesis and Structures of Aluminum and Magnesium Complexes of
Tetraimidophosphates and Trisamidothiophosphates: EPR and DFT
Investigations of the Persistent Neutral Radicals
{Me2Al[(μ-NR)(μ-NtBu)P(μ-NtBu)2]Li(THF)2}. (R = SiMe3,tBu)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5778
_journal_page_last               5788
_journal_paper_doi               10.1021/ic050689e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H100 Mg3 N9 O4 P3 S3'
_chemical_formula_weight         1033.31
_chemical_name_systematic
; 
 ? 
;
_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           'manual editing of SHELXL template'
_cell_angle_alpha                96.188(14)
_cell_angle_beta                 102.701(16)
_cell_angle_gamma                117.474(14)
_cell_formula_units_Z            2
_cell_length_a                   14.993(4)
_cell_length_b                   15.285(4)
_cell_length_c                   15.535(4)
_cell_measurement_reflns_used    24468
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     2989.9(15)
_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_molecular_graphics    'Diamond 2.1 (Brandenburg, 2000)'
_computing_publication_material  'Diamond 2.1 (Brandenburg, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24468
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.9466
_exptl_absorpt_correction_T_min  0.9364
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         13502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0419
_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)+(0.0500P)²+2.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                10269
_reflns_number_total             13502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050689esi20050503_114345_3.cif
_cod_data_source_block           Compound18
_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 
;
_cod_original_cell_volume        2989.9(14)
_cod_database_code               4309382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.21912(4) 0.66045(4) -0.16346(3) 0.02016(11) Uani 1 1 d . A .
S2 S 0.35609(4) 0.68462(4) 0.14815(4) 0.02685(12) Uani 1 1 d . A .
S3 S 0.13190(4) 0.41410(4) 0.25014(3) 0.02106(11) Uani 1 1 d . A .
P1 P 0.31072(4) 0.59663(4) -0.14441(3) 0.01653(11) Uani 1 1 d . A .
P2 P 0.35355(4) 0.73829(4) 0.27109(3) 0.02007(11) Uani 1 1 d . . .
P3 P 0.03249(4) 0.26248(4) 0.21337(3) 0.01716(11) Uani 1 1 d . A .
Mg1 Mg 0.14157(5) 0.53250(5) -0.06393(4) 0.01660(14) Uani 1 1 d . . .
Mg2 Mg 0.15487(5) 0.60903(5) 0.12938(4) 0.01682(14) Uani 1 1 d . . .
Mg3 Mg 0.00625(5) 0.38201(5) 0.08871(4) 0.01650(14) Uani 1 1 d . . .
O1 O 0.12588(10) 0.47354(10) 0.04619(9) 0.0170(3) Uani 1 1 d . A .
H1O1 H 0.1867 0.4625 0.0691 0.020 Uiso 1 1 calc R . .
O2 O 0.12378(10) 0.64501(10) 0.01033(9) 0.0174(3) Uani 1 1 d . . .
H1O2 H 0.1835 0.7133 0.0136 0.021 Uiso 1 1 calc R . .
O3 O -0.00797(10) 0.48196(10) -0.13735(9) 0.0169(3) Uani 1 1 d . . .
H1O3 H -0.0119 0.4755 -0.2030 0.020 Uiso 1 1 calc R . .
N1 N 0.24924(12) 0.50174(12) -0.10333(11) 0.0169(3) Uani 1 1 d . A .
C1 C 0.28163(15) 0.42559(15) -0.08209(13) 0.0189(4) Uani 1 1 d . . .
C2 C 0.35514(16) 0.46045(16) 0.01581(14) 0.0234(4) Uani 1 1 d . A .
H2A H 0.4225 0.5205 0.0212 0.035 Uiso 1 1 calc R . .
H2B H 0.3676 0.4056 0.0309 0.035 Uiso 1 1 calc R . .
H2C H 0.3222 0.4775 0.0578 0.035 Uiso 1 1 calc R . .
C3 C 0.33767(18) 0.40315(17) -0.14578(15) 0.0263(5) Uani 1 1 d . A .
H3A H 0.2927 0.3816 -0.2090 0.039 Uiso 1 1 calc R . .
H3B H 0.3513 0.3489 -0.1309 0.039 Uiso 1 1 calc R . .
H3C H 0.4047 0.4646 -0.1382 0.039 Uiso 1 1 calc R . .
C4 C 0.18016(17) 0.32628(15) -0.09275(15) 0.0249(4) Uani 1 1 d . A .
H4A H 0.1439 0.3378 -0.0512 0.037 Uiso 1 1 calc R . .
H4B H 0.1979 0.2742 -0.0783 0.037 Uiso 1 1 calc R . .
H4C H 0.1338 0.3033 -0.1555 0.037 Uiso 1 1 calc R . .
N2 N 0.34003(14) 0.57485(13) -0.23808(11) 0.0219(4) Uani 1 1 d . . .
H1N2 H 0.4061 0.5903 -0.2293 0.026 Uiso 1 1 calc R A .
C5 C 0.27325(19) 0.53355(18) -0.33451(14) 0.0295(5) Uani 1 1 d . A .
C6 C 0.15872(19) 0.4574(2) -0.34325(16) 0.0377(6) Uani 1 1 d . . .
H6A H 0.1564 0.4022 -0.3154 0.057 Uiso 1 1 calc R A .
H6B H 0.1173 0.4296 -0.4077 0.057 Uiso 1 1 calc R . .
H6C H 0.1291 0.4919 -0.3122 0.057 Uiso 1 1 calc R . .
C7 C 0.3191(2) 0.4795(2) -0.38311(17) 0.0422(6) Uani 1 1 d . . .
H7A H 0.3936 0.5272 -0.3749 0.063 Uiso 1 1 calc R A .
H7B H 0.2799 0.4548 -0.4481 0.063 Uiso 1 1 calc R . .
H7C H 0.3133 0.4219 -0.3574 0.063 Uiso 1 1 calc R . .
C8 C 0.2790(2) 0.6210(2) -0.37731(17) 0.0424(6) Uani 1 1 d . . .
H8A H 0.2565 0.6601 -0.3425 0.064 Uiso 1 1 calc R A .
H8B H 0.2324 0.5934 -0.4402 0.064 Uiso 1 1 calc R . .
H8C H 0.3517 0.6654 -0.3766 0.064 Uiso 1 1 calc R . .
N3 N 0.43170(13) 0.67153(12) -0.07092(11) 0.0188(3) Uani 1 1 d . . .
H1N3 H 0.4516 0.6427 -0.0306 0.023 Uiso 1 1 calc R A .
C9 C 0.51150(16) 0.77950(15) -0.06259(15) 0.0231(4) Uani 1 1 d . A .
C10 C 0.53650(19) 0.79314(18) -0.15159(17) 0.0326(5) Uani 1 1 d . . .
H10A H 0.5548 0.7425 -0.1723 0.049 Uiso 1 1 calc R A .
H10B H 0.5962 0.8615 -0.1422 0.049 Uiso 1 1 calc R . .
H10C H 0.4746 0.7842 -0.1976 0.049 Uiso 1 1 calc R . .
C11 C 0.60995(17) 0.80113(17) 0.01170(18) 0.0334(5) Uani 1 1 d . . .
H11A H 0.5919 0.7874 0.0676 0.050 Uiso 1 1 calc R A .
H11B H 0.6644 0.8725 0.0234 0.050 Uiso 1 1 calc R . .
H11C H 0.6366 0.7573 -0.0082 0.050 Uiso 1 1 calc R . .
C12 C 0.47425(18) 0.85284(16) -0.03349(17) 0.0292(5) Uani 1 1 d . . .
H12A H 0.4150 0.8434 -0.0831 0.044 Uiso 1 1 calc R A .
H12B H 0.5325 0.9230 -0.0192 0.044 Uiso 1 1 calc R . .
H12C H 0.4515 0.8390 0.0204 0.044 Uiso 1 1 calc R . .
N4 N 0.23314(13) 0.71107(12) 0.25528(11) 0.0187(3) Uani 1 1 d . A .
C13 C 0.18962(17) 0.73904(16) 0.32456(14) 0.0239(4) Uani 1 1 d . . .
C14 C 0.14855(19) 0.65519(18) 0.37551(15) 0.0312(5) Uani 1 1 d . A .
H14A H 0.0995 0.5898 0.3315 0.047 Uiso 1 1 calc R . .
H14B H 0.1118 0.6705 0.4145 0.047 Uiso 1 1 calc R . .
H14C H 0.2081 0.6517 0.4130 0.047 Uiso 1 1 calc R . .
C15 C 0.09835(18) 0.75126(17) 0.27292(16) 0.0292(5) Uani 1 1 d . A .
H15A H 0.1253 0.8072 0.2430 0.044 Uiso 1 1 calc R . .
H15B H 0.0650 0.7662 0.3156 0.044 Uiso 1 1 calc R . .
H15C H 0.0462 0.6882 0.2270 0.044 Uiso 1 1 calc R . .
C16 C 0.26949(19) 0.84013(19) 0.39507(16) 0.0369(6) Uani 1 1 d . A .
H16A H 0.3272 0.8336 0.4318 0.055 Uiso 1 1 calc R . .
H16B H 0.2341 0.8568 0.4347 0.055 Uiso 1 1 calc R . .
H16C H 0.2980 0.8943 0.3636 0.055 Uiso 1 1 calc R . .
N5 N 0.44870(14) 0.85825(13) 0.31383(12) 0.0248(4) Uani 1 1 d . A .
H1N5 H 0.4821 0.8730 0.3721 0.030 Uiso 1 1 calc R . .
C17 C 0.48698(18) 0.94476(16) 0.27053(16) 0.0301(5) Uani 1 1 d . . .
C18 C 0.3966(2) 0.93766(19) 0.19612(19) 0.0405(6) Uani 1 1 d . A .
H18A H 0.3646 0.8744 0.1493 0.061 Uiso 1 1 calc R . .
H18B H 0.4240 0.9957 0.1687 0.061 Uiso 1 1 calc R . .
H18C H 0.3432 0.9383 0.2226 0.061 Uiso 1 1 calc R . .
C19 C 0.5345(2) 1.04134(19) 0.3455(2) 0.0476(7) Uani 1 1 d . A .
H19A H 0.4790 1.0415 0.3689 0.071 Uiso 1 1 calc R . .
H19B H 0.5655 1.1010 0.3206 0.071 Uiso 1 1 calc R . .
H19C H 0.5893 1.0434 0.3949 0.071 Uiso 1 1 calc R . .
C20 C 0.5731(2) 0.94740(19) 0.23140(18) 0.0391(6) Uani 1 1 d . A .
H20A H 0.6323 0.9559 0.2805 0.059 Uiso 1 1 calc R . .
H20B H 0.5979 1.0044 0.2024 0.059 Uiso 1 1 calc R . .
H20C H 0.5444 0.8836 0.1862 0.059 Uiso 1 1 calc R . .
N6 N 0.38522(15) 0.68651(16) 0.35294(14) 0.0361(5) Uani 1 1 d . A 1
H1N6 H 0.3300 0.6411 0.3655 0.043 Uiso 0.50 1 calc PR A 1
C21 C 0.4862(4) 0.7005(4) 0.4091(3) 0.0322(8) Uani 0.50 1 d P A 1
C22 C 0.5420(4) 0.7868(4) 0.4959(4) 0.0400(8) Uani 0.50 1 d P A 1
H22A H 0.5604 0.8518 0.4795 0.060 Uiso 0.50 1 calc PR A 1
H22B H 0.6064 0.7887 0.5302 0.060 Uiso 0.50 1 calc PR A 1
H22C H 0.4947 0.7749 0.5334 0.060 Uiso 0.50 1 calc PR A 1
C23 C 0.5683(2) 0.7306(3) 0.3590(3) 0.0634(9) Uani 1 1 d . A 1
H23A H 0.5418 0.6778 0.3033 0.095 Uiso 0.50 1 calc PR A 1
H23B H 0.6337 0.7382 0.3982 0.095 Uiso 0.50 1 calc PR A 1
H23C H 0.5825 0.7952 0.3433 0.095 Uiso 0.50 1 calc PR A 1
C24 C 0.4643(3) 0.6079(3) 0.4430(2) 0.0617(9) Uani 1 1 d . A 1
H24A H 0.4161 0.5976 0.4794 0.093 Uiso 0.50 1 calc PR A 1
H24B H 0.5305 0.6159 0.4806 0.093 Uiso 0.50 1 calc PR A 1
H24C H 0.4316 0.5490 0.3913 0.093 Uiso 0.50 1 calc PR A 1
N6' N 0.38522(15) 0.68651(16) 0.35294(14) 0.0361(5) Uani 0.00 1 d P A 2
H2N6 H 0.3527 0.6781 0.3947 0.043 Uiso 0.50 1 calc PR A 2
C21' C 0.4716(4) 0.6509(4) 0.3605(3) 0.0322(8) Uani 0.50 1 d P A 2
C22' C 0.4463(4) 0.5643(4) 0.2852(4) 0.0400(8) Uani 0.50 1 d P A 2
H22D H 0.4498 0.5872 0.2289 0.060 Uiso 0.50 1 calc PR A 2
H22E H 0.3751 0.5079 0.2761 0.060 Uiso 0.50 1 calc PR A 2
H22F H 0.4976 0.5414 0.3016 0.060 Uiso 0.50 1 calc PR A 2
C23' C 0.5683(2) 0.7306(3) 0.3590(3) 0.0634(9) Uani 0.00 1 d P A 2
H23D H 0.5914 0.7904 0.4071 0.095 Uiso 0.50 1 calc PR A 2
H23E H 0.5594 0.7475 0.2998 0.095 Uiso 0.50 1 calc PR A 2
H23F H 0.6215 0.7094 0.3691 0.095 Uiso 0.50 1 calc PR A 2
C24' C 0.4643(3) 0.6079(3) 0.4430(2) 0.0617(9) Uani 0.00 1 d P A 2
H24D H 0.5272 0.6025 0.4670 0.093 Uiso 0.50 1 calc PR A 2
H24E H 0.4012 0.5404 0.4261 0.093 Uiso 0.50 1 calc PR A 2
H24F H 0.4596 0.6528 0.4896 0.093 Uiso 0.50 1 calc PR A 2
N7 N -0.02629(13) 0.23956(12) 0.10707(11) 0.0180(3) Uani 1 1 d . A .
C25 C -0.10355(16) 0.13760(15) 0.04359(13) 0.0209(4) Uani 1 1 d . . .
C26 C -0.09525(19) 0.14793(16) -0.05191(14) 0.0272(5) Uani 1 1 d . A .
H26A H -0.1090 0.2020 -0.0672 0.041 Uiso 1 1 calc R . .
H26B H -0.1473 0.0836 -0.0963 0.041 Uiso 1 1 calc R . .
H26C H -0.0242 0.1648 -0.0532 0.041 Uiso 1 1 calc R . .
C27 C -0.21652(17) 0.10583(16) 0.04458(15) 0.0263(5) Uani 1 1 d . A .
H27A H -0.2249 0.0886 0.1023 0.039 Uiso 1 1 calc R . .
H27B H -0.2669 0.0465 -0.0058 0.039 Uiso 1 1 calc R . .
H27C H -0.2299 0.1621 0.0378 0.039 Uiso 1 1 calc R . .
C28 C -0.08140(19) 0.05238(16) 0.06419(15) 0.0291(5) Uani 1 1 d . A .
H28A H -0.0097 0.0709 0.0634 0.044 Uiso 1 1 calc R . .
H28B H -0.1324 -0.0108 0.0180 0.044 Uiso 1 1 calc R . .
H28C H -0.0878 0.0426 0.1243 0.044 Uiso 1 1 calc R . .
N8 N -0.05856(13) 0.22054(12) 0.26772(11) 0.0198(3) Uani 1 1 d . . .
H1N8 H -0.1228 0.1749 0.2332 0.024 Uiso 1 1 calc R A .
C29 C -0.04658(17) 0.24945(16) 0.36673(13) 0.0226(4) Uani 1 1 d . A .
C30 C -0.1525(2) 0.17519(19) 0.37727(17) 0.0416(6) Uani 1 1 d . . .
H30A H -0.2089 0.1808 0.3371 0.062 Uiso 1 1 calc R A .
H30B H -0.1512 0.1913 0.4405 0.062 Uiso 1 1 calc R . .
H30C H -0.1654 0.1057 0.3610 0.062 Uiso 1 1 calc R . .
C31 C 0.0412(2) 0.23852(19) 0.42544(15) 0.0333(5) Uani 1 1 d . . .
H31A H 0.0274 0.1690 0.4068 0.050 Uiso 1 1 calc R A .
H31B H 0.0441 0.2530 0.4893 0.050 Uiso 1 1 calc R . .
H31C H 0.1088 0.2865 0.4181 0.050 Uiso 1 1 calc R . .
C32 C -0.02613(19) 0.35805(17) 0.39413(15) 0.0274(5) Uani 1 1 d . . .
H32A H 0.0455 0.4066 0.3949 0.041 Uiso 1 1 calc R A .
H32B H -0.0334 0.3701 0.4548 0.041 Uiso 1 1 calc R . .
H32C H -0.0774 0.3669 0.3502 0.041 Uiso 1 1 calc R . .
N9 N 0.09523(14) 0.20057(13) 0.24358(12) 0.0224(4) Uani 1 1 d . . .
H1N9 H 0.0619 0.1494 0.2670 0.027 Uiso 1 1 calc R A .
C33 C 0.19895(18) 0.21772(18) 0.23735(16) 0.0291(5) Uani 1 1 d . A .
C34 C 0.1936(2) 0.1145(2) 0.22904(19) 0.0400(6) Uani 1 1 d . . .
H34A H 0.1814 0.0899 0.2834 0.060 Uiso 1 1 calc R A .
H34B H 0.2603 0.1218 0.2233 0.060 Uiso 1 1 calc R . .
H34C H 0.1355 0.0657 0.1751 0.060 Uiso 1 1 calc R . .
C35 C 0.28663(19) 0.2926(2) 0.32314(19) 0.0413(6) Uani 1 1 d . . .
H35A H 0.2880 0.3577 0.3298 0.062 Uiso 1 1 calc R A .
H35B H 0.3547 0.3028 0.3185 0.062 Uiso 1 1 calc R . .
H35C H 0.2735 0.2655 0.3762 0.062 Uiso 1 1 calc R . .
C36 C 0.2198(2) 0.2567(2) 0.15273(18) 0.0387(6) Uani 1 1 d . . .
H36A H 0.1629 0.2077 0.0983 0.058 Uiso 1 1 calc R A .
H36B H 0.2874 0.2649 0.1485 0.058 Uiso 1 1 calc R . .
H36C H 0.2223 0.3223 0.1574 0.058 Uiso 1 1 calc R . .
O4 O 0.00216(14) 0.01549(13) 0.64001(11) 0.0368(4) Uani 1 1 d . . .
C37 C -0.0794(2) 0.0315(2) 0.59333(19) 0.0419(6) Uani 1 1 d . . .
H37A H -0.0490 0.0929 0.5695 0.050 Uiso 1 1 calc R . .
H37B H -0.1161 0.0423 0.6357 0.050 Uiso 1 1 calc R . .
C38 C -0.1563(2) -0.0592(2) 0.51641(19) 0.0488(7) Uani 1 1 d . . .
H38A H -0.1195 -0.0701 0.4752 0.073 Uiso 1 1 calc R . .
H38B H -0.2119 -0.0475 0.4831 0.073 Uiso 1 1 calc R . .
H38C H -0.1880 -0.1193 0.5405 0.073 Uiso 1 1 calc R . .
C39 C 0.0778(2) 0.0982(2) 0.7152(2) 0.0485(7) Uani 1 1 d . . .
H39A H 0.0472 0.0986 0.7654 0.058 Uiso 1 1 calc R . .
H39B H 0.0979 0.1632 0.6970 0.058 Uiso 1 1 calc R . .
C40 C 0.1730(2) 0.0873(2) 0.74610(19) 0.0485(7) Uani 1 1 d . . .
H40A H 0.1518 0.0207 0.7597 0.073 Uiso 1 1 calc R . .
H40B H 0.2230 0.1409 0.8009 0.073 Uiso 1 1 calc R . .
H40C H 0.2066 0.0932 0.6980 0.073 Uiso 1 1 calc 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
P1 S1 Mg1 75.56(3) . . ?
P2 S2 Mg2 76.15(3) . . ?
P3 S3 Mg3 75.67(3) . . ?
N1 P1 N2 118.28(9) . . ?
N1 P1 N3 107.91(9) . . ?
N2 P1 N3 100.60(9) . . ?
N1 P1 S1 104.74(6) . . ?
N2 P1 S1 110.69(7) . . ?
N3 P1 S1 115.05(7) . . ?
N1 P1 Mg1 44.37(6) . . ?
N2 P1 Mg1 143.62(7) . . ?
N3 P1 Mg1 114.90(6) . . ?
S1 P1 Mg1 61.96(3) . . ?
N4 P2 N5 118.76(9) . . ?
N4 P2 N6 108.36(9) . . ?
N5 P2 N6 99.89(10) . . ?
N4 P2 S2 104.29(7) . . ?
N5 P2 S2 110.75(7) . . ?
N6 P2 S2 115.29(9) . . ?
N4 P2 Mg2 44.13(6) . . ?
N5 P2 Mg2 142.66(7) . . ?
N6 P2 Mg2 116.66(8) . . ?
S2 P2 Mg2 61.41(3) . . ?
N7 P3 N9 117.51(9) . . ?
N7 P3 N8 108.71(9) . . ?
N9 P3 N8 100.73(9) . . ?
N7 P3 S3 104.29(7) . . ?
N9 P3 S3 111.28(7) . . ?
N8 P3 S3 114.75(7) . . ?
N7 P3 Mg3 44.28(6) . . ?
N9 P3 Mg3 143.33(6) . . ?
N8 P3 Mg3 115.01(7) . . ?
S3 P3 Mg3 61.70(3) . . ?
O3 Mg1 O1 103.21(6) . . ?
O3 Mg1 N1 126.70(7) . . ?
O1 Mg1 N1 103.73(6) . . ?
O3 Mg1 O2 83.96(6) . . ?
O1 Mg1 O2 83.08(6) . . ?
N1 Mg1 O2 144.29(7) . . ?
O3 Mg1 S1 93.00(5) . . ?
O1 Mg1 S1 160.21(5) . . ?
N1 Mg1 S1 74.47(5) . . ?
O2 Mg1 S1 87.48(5) . . ?
O3 Mg1 P1 122.02(5) . . ?
O1 Mg1 P1 130.27(5) . . ?
N1 Mg1 P1 32.94(5) . . ?
O2 Mg1 P1 118.66(5) . . ?
S1 Mg1 P1 42.47(2) . . ?
O3 Mg1 Mg3 44.27(4) . 2_565 ?
O1 Mg1 Mg3 104.71(5) . 2_565 ?
N1 Mg1 Mg3 151.54(5) . 2_565 ?
O2 Mg1 Mg3 42.10(4) . 2_565 ?
S1 Mg1 Mg3 79.02(3) . 2_565 ?
P1 Mg1 Mg3 121.49(3) . 2_565 ?
O3 Mg1 Mg2 104.99(5) . . ?
O1 Mg1 Mg2 44.23(4) . . ?
N1 Mg1 Mg2 126.23(5) . . ?
O2 Mg1 Mg2 41.22(4) . . ?
S1 Mg1 Mg2 120.70(3) . . ?
P1 Mg1 Mg2 127.64(3) . . ?
Mg3 Mg1 Mg2 76.70(3) 2_565 . ?
O2 Mg2 O3 102.40(6) . 2_565 ?
O2 Mg2 N4 125.31(7) . . ?
O3 Mg2 N4 103.57(7) 2_565 . ?
O2 Mg2 O1 83.60(6) . . ?
O3 Mg2 O1 83.14(6) 2_565 . ?
N4 Mg2 O1 146.57(7) . . ?
O2 Mg2 S2 93.91(5) . . ?
O3 Mg2 S2 160.67(5) 2_565 . ?
N4 Mg2 S2 74.45(5) . . ?
O1 Mg2 S2 88.50(5) . . ?
O2 Mg2 P2 121.20(5) . . ?
O3 Mg2 P2 130.62(5) 2_565 . ?
N4 Mg2 P2 32.74(5) . . ?
O1 Mg2 P2 121.07(5) . . ?
S2 Mg2 P2 42.45(2) . . ?
O2 Mg2 Mg3 104.37(5) . . ?
O3 Mg2 Mg3 44.31(4) 2_565 . ?
N4 Mg2 Mg3 127.58(6) . . ?
O1 Mg2 Mg3 41.25(4) . . ?
S2 Mg2 Mg3 121.55(3) . . ?
P2 Mg2 Mg3 130.00(3) . . ?
O2 Mg2 Mg1 44.16(4) . . ?
O3 Mg2 Mg1 104.14(5) 2_565 . ?
N4 Mg2 Mg1 152.11(5) . . ?
O1 Mg2 Mg1 41.83(4) . . ?
S2 Mg2 Mg1 80.41(3) . . ?
P2 Mg2 Mg1 122.76(3) . . ?
Mg3 Mg2 Mg1 76.28(3) . . ?
O1 Mg3 O2 103.21(6) . 2_565 ?
O1 Mg3 N7 124.97(7) . . ?
O2 Mg3 N7 104.18(7) 2_565 . ?
O1 Mg3 O3 83.81(6) . 2_565 ?
O2 Mg3 O3 83.15(6) 2_565 2_565 ?
N7 Mg3 O3 146.04(7) . 2_565 ?
O1 Mg3 S3 92.97(5) . . ?
O2 Mg3 S3 160.39(5) 2_565 . ?
N7 Mg3 S3 74.44(5) . . ?
O3 Mg3 S3 87.72(5) 2_565 . ?
O1 Mg3 P3 121.25(5) . . ?
O2 Mg3 P3 130.49(5) 2_565 . ?
N7 Mg3 P3 32.82(5) . . ?
O3 Mg3 P3 119.79(5) 2_565 . ?
S3 Mg3 P3 42.63(2) . . ?
O1 Mg3 Mg1 104.92(5) . 2_565 ?
O2 Mg3 Mg1 44.29(4) 2_565 2_565 ?
N7 Mg3 Mg1 127.80(6) . 2_565 ?
O3 Mg3 Mg1 41.25(4) 2_565 2_565 ?
S3 Mg3 Mg1 120.94(3) . 2_565 ?
P3 Mg3 Mg1 128.82(3) . 2_565 ?
O1 Mg3 Mg2 44.23(4) . . ?
O2 Mg3 Mg2 104.81(5) 2_565 . ?
N7 Mg3 Mg2 150.89(6) . . ?
O3 Mg3 Mg2 42.03(4) 2_565 . ?
S3 Mg3 Mg2 79.11(3) . . ?
P3 Mg3 Mg2 121.69(3) . . ?
Mg1 Mg3 Mg2 76.71(3) 2_565 . ?
Mg3 O1 Mg1 136.50(7) . . ?
Mg3 O1 Mg2 94.52(6) . . ?
Mg1 O1 Mg2 93.94(6) . . ?
Mg2 O2 Mg3 137.19(7) . 2_565 ?
Mg2 O2 Mg1 94.62(6) . . ?
Mg3 O2 Mg1 93.61(6) 2_565 . ?
Mg1 O3 Mg2 137.38(7) . 2_565 ?
Mg1 O3 Mg3 94.48(6) . 2_565 ?
Mg2 O3 Mg3 93.66(6) 2_565 2_565 ?
C1 N1 P1 125.98(13) . . ?
C1 N1 Mg1 130.08(12) . . ?
P1 N1 Mg1 102.69(8) . . ?
N1 C1 C4 106.69(16) . . ?
N1 C1 C2 110.90(16) . . ?
C4 C1 C2 109.46(17) . . ?
N1 C1 C3 114.20(16) . . ?
C4 C1 C3 107.66(17) . . ?
C2 C1 C3 107.82(17) . . ?
C5 N2 P1 130.62(14) . . ?
N2 C5 C7 106.85(19) . . ?
N2 C5 C6 111.38(18) . . ?
C7 C5 C6 109.3(2) . . ?
N2 C5 C8 109.6(2) . . ?
C7 C5 C8 109.2(2) . . ?
C6 C5 C8 110.5(2) . . ?
C9 N3 P1 130.49(14) . . ?
N3 C9 C10 110.85(17) . . ?
N3 C9 C11 105.19(16) . . ?
C10 C9 C11 110.01(19) . . ?
N3 C9 C12 111.69(16) . . ?
C10 C9 C12 109.82(18) . . ?
C11 C9 C12 109.19(18) . . ?
C13 N4 P2 126.18(13) . . ?
C13 N4 Mg2 129.72(13) . . ?
P2 N4 Mg2 103.13(8) . . ?
N4 C13 C15 106.77(16) . . ?
N4 C13 C14 110.77(17) . . ?
C15 C13 C14 109.56(18) . . ?
N4 C13 C16 113.86(17) . . ?
C15 C13 C16 107.40(19) . . ?
C14 C13 C16 108.36(18) . . ?
C17 N5 P2 130.91(15) . . ?
N5 C17 C19 106.7(2) . . ?
N5 C17 C18 111.11(18) . . ?
C19 C17 C18 109.7(2) . . ?
N5 C17 C20 109.66(19) . . ?
C19 C17 C20 109.1(2) . . ?
C18 C17 C20 110.5(2) . . ?
C21 N6 P2 133.7(2) . . ?
N6 C21 C24 108.3(3) . . ?
N6 C21 C23 112.0(3) . . ?
C24 C21 C23 114.6(4) . . ?
N6 C21 C22 114.9(4) . . ?
C24 C21 C22 104.1(4) . . ?
C23 C21 C22 102.8(4) . . ?
C25 N7 P3 127.03(13) . . ?
C25 N7 Mg3 128.93(13) . . ?
P3 N7 Mg3 102.90(8) . . ?
N7 C25 C28 114.18(17) . . ?
N7 C25 C26 106.77(16) . . ?
C28 C25 C26 107.37(17) . . ?
N7 C25 C27 110.72(16) . . ?
C28 C25 C27 108.10(17) . . ?
C26 C25 C27 109.58(18) . . ?
C29 N8 P3 129.43(14) . . ?
N8 C29 C31 110.96(17) . . ?
N8 C29 C30 105.03(17) . . ?
C31 C29 C30 110.2(2) . . ?
N8 C29 C32 111.07(16) . . ?
C31 C29 C32 110.38(18) . . ?
C30 C29 C32 109.07(19) . . ?
C33 N9 P3 130.02(14) . . ?
N9 C33 C35 110.25(19) . . ?
N9 C33 C34 106.52(18) . . ?
C35 C33 C34 109.5(2) . . ?
N9 C33 C36 110.70(18) . . ?
C35 C33 C36 110.5(2) . . ?
C34 C33 C36 109.2(2) . . ?
C37 O4 C39 112.6(2) . . ?
O4 C37 C38 109.4(2) . . ?
O4 C39 C40 109.0(2) . . ?
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
S1 P1 2.0112(8) . ?
S1 Mg1 2.6290(10) . ?
S2 P2 2.0113(9) . ?
S2 Mg2 2.6166(11) . ?
S3 P3 2.0179(9) . ?
S3 Mg3 2.6237(11) . ?
P1 N1 1.6078(16) . ?
P1 N2 1.6532(17) . ?
P1 N3 1.6721(18) . ?
P1 Mg1 2.8845(10) . ?
P2 N4 1.6070(17) . ?
P2 N5 1.6569(18) . ?
P2 N6 1.663(2) . ?
P2 Mg2 2.8934(13) . ?
P3 N7 1.6053(17) . ?
P3 N9 1.6503(18) . ?
P3 N8 1.6743(17) . ?
P3 Mg3 2.8870(10) . ?
Mg1 O3 2.0030(16) . ?
Mg1 O1 2.0266(15) . ?
Mg1 N1 2.0675(17) . ?
Mg1 O2 2.1191(15) . ?
Mg1 Mg3 3.0287(11) 2_565 ?
Mg1 Mg2 3.0317(12) . ?
Mg2 O2 2.0042(15) . ?
Mg2 O3 2.0325(15) 2_565 ?
Mg2 N4 2.0686(18) . ?
Mg2 O1 2.1198(15) . ?
Mg2 Mg3 3.0297(13) . ?
Mg3 O1 2.0039(15) . ?
Mg3 O2 2.0346(16) 2_565 ?
Mg3 N7 2.0677(18) . ?
Mg3 O3 2.1208(15) 2_565 ?
Mg3 Mg1 3.0287(11) 2_565 ?
O2 Mg3 2.0346(16) 2_565 ?
O3 Mg2 2.0325(15) 2_565 ?
O3 Mg3 2.1208(15) 2_565 ?
N1 C1 1.494(2) . ?
C1 C4 1.533(3) . ?
C1 C2 1.536(3) . ?
C1 C3 1.536(3) . ?
N2 C5 1.483(3) . ?
C5 C7 1.531(3) . ?
C5 C6 1.530(3) . ?
C5 C8 1.532(3) . ?
N3 C9 1.495(2) . ?
C9 C10 1.521(3) . ?
C9 C11 1.529(3) . ?
C9 C12 1.534(3) . ?
N4 C13 1.495(2) . ?
C13 C15 1.529(3) . ?
C13 C14 1.534(3) . ?
C13 C16 1.540(3) . ?
N5 C17 1.480(3) . ?
C17 C19 1.529(3) . ?
C17 C18 1.527(3) . ?
C17 C20 1.531(3) . ?
N6 C21 1.476(5) . ?
C21 C24 1.482(6) . ?
C21 C23 1.519(6) . ?
C21 C22 1.537(7) . ?
C21' C22' 1.508(7) . ?
N7 C25 1.498(3) . ?
C25 C28 1.534(3) . ?
C25 C26 1.535(3) . ?
C25 C27 1.536(3) . ?
N8 C29 1.501(2) . ?
C29 C31 1.516(3) . ?
C29 C30 1.526(3) . ?
C29 C32 1.533(3) . ?
N9 C33 1.480(3) . ?
C33 C35 1.526(4) . ?
C33 C34 1.532(3) . ?
C33 C36 1.536(3) . ?
O4 C37 1.417(3) . ?
O4 C39 1.423(3) . ?
C37 C38 1.497(4) . ?
C39 C40 1.493(4) . ?
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
Mg1 S1 P1 N1 12.17(6) . . . . ?
Mg1 S1 P1 N2 140.71(7) . . . . ?
Mg1 S1 P1 N3 -106.12(7) . . . . ?
Mg2 S2 P2 N4 -10.76(7) . . . . ?
Mg2 S2 P2 N5 -139.62(8) . . . . ?
Mg2 S2 P2 N6 107.91(8) . . . . ?
Mg3 S3 P3 N7 12.52(7) . . . . ?
Mg3 S3 P3 N9 140.16(7) . . . . ?
Mg3 S3 P3 N8 -106.29(7) . . . . ?
P1 S1 Mg1 O3 -136.81(5) . . . . ?
P1 S1 Mg1 O1 77.97(15) . . . . ?
P1 S1 Mg1 N1 -9.47(5) . . . . ?
P1 S1 Mg1 O2 139.38(5) . . . . ?
P1 S1 Mg1 Mg3 -179.03(3) . . . 2_565 ?
P1 S1 Mg1 Mg2 113.78(4) . . . . ?
N1 P1 Mg1 O3 -109.33(10) . . . . ?
N2 P1 Mg1 O3 -33.54(13) . . . . ?
N3 P1 Mg1 O3 160.08(8) . . . . ?
S1 P1 Mg1 O3 53.72(6) . . . . ?
N1 P1 Mg1 O1 42.67(10) . . . . ?
N2 P1 Mg1 O1 118.47(12) . . . . ?
N3 P1 Mg1 O1 -47.91(9) . . . . ?
S1 P1 Mg1 O1 -154.27(7) . . . . ?
N2 P1 Mg1 N1 75.80(14) . . . . ?
N3 P1 Mg1 N1 -90.59(11) . . . . ?
S1 P1 Mg1 N1 163.05(9) . . . . ?
N1 P1 Mg1 O2 149.12(10) . . . . ?
N2 P1 Mg1 O2 -135.09(12) . . . . ?
N3 P1 Mg1 O2 58.53(8) . . . . ?
S1 P1 Mg1 O2 -47.83(5) . . . . ?
N1 P1 Mg1 S1 -163.05(9) . . . . ?
N2 P1 Mg1 S1 -87.26(11) . . . . ?
N3 P1 Mg1 S1 106.36(7) . . . . ?
N1 P1 Mg1 Mg3 -161.94(9) . . . 2_565 ?
N2 P1 Mg1 Mg3 -86.14(11) . . . 2_565 ?
N3 P1 Mg1 Mg3 107.47(7) . . . 2_565 ?
S1 P1 Mg1 Mg3 1.11(3) . . . 2_565 ?
N1 P1 Mg1 Mg2 100.50(9) . . . . ?
N2 P1 Mg1 Mg2 176.29(11) . . . . ?
N3 P1 Mg1 Mg2 9.91(8) . . . . ?
S1 P1 Mg1 Mg2 -96.45(4) . . . . ?
P2 S2 Mg2 O2 134.00(5) . . . . ?
P2 S2 Mg2 O3 -78.32(15) . . . 2_565 ?
P2 S2 Mg2 N4 8.39(5) . . . . ?
P2 S2 Mg2 O1 -142.52(5) . . . . ?
P2 S2 Mg2 Mg3 -116.50(4) . . . . ?
P2 S2 Mg2 Mg1 176.21(3) . . . . ?
N4 P2 Mg2 O2 107.90(10) . . . . ?
N5 P2 Mg2 O2 30.14(13) . . . . ?
N6 P2 Mg2 O2 -162.75(10) . . . . ?
S2 P2 Mg2 O2 -57.03(6) . . . . ?
N4 P2 Mg2 O3 -40.34(10) . . . 2_565 ?
N5 P2 Mg2 O3 -118.11(12) . . . 2_565 ?
N6 P2 Mg2 O3 49.00(11) . . . 2_565 ?
S2 P2 Mg2 O3 154.72(7) . . . 2_565 ?
N5 P2 Mg2 N4 -77.76(14) . . . . ?
N6 P2 Mg2 N4 89.35(13) . . . . ?
S2 P2 Mg2 N4 -164.94(9) . . . . ?
N4 P2 Mg2 O1 -149.81(10) . . . . ?
N5 P2 Mg2 O1 132.43(12) . . . . ?
N6 P2 Mg2 O1 -60.46(11) . . . . ?
S2 P2 Mg2 O1 45.25(5) . . . . ?
N4 P2 Mg2 S2 164.94(9) . . . . ?
N5 P2 Mg2 S2 87.17(12) . . . . ?
N6 P2 Mg2 S2 -105.71(10) . . . . ?
N4 P2 Mg2 Mg3 -99.62(9) . . . . ?
N5 P2 Mg2 Mg3 -177.38(11) . . . . ?
N6 P2 Mg2 Mg3 -10.27(10) . . . . ?
S2 P2 Mg2 Mg3 95.44(4) . . . . ?
N4 P2 Mg2 Mg1 160.49(9) . . . . ?
N5 P2 Mg2 Mg1 82.72(12) . . . . ?
N6 P2 Mg2 Mg1 -110.16(9) . . . . ?
S2 P2 Mg2 Mg1 -4.45(3) . . . . ?
O3 Mg1 Mg2 O2 -61.90(7) . . . . ?
O1 Mg1 Mg2 O2 -155.57(8) . . . . ?
N1 Mg1 Mg2 O2 133.73(9) . . . . ?
S1 Mg1 Mg2 O2 40.93(6) . . . . ?
P1 Mg1 Mg2 O2 92.22(7) . . . . ?
Mg3 Mg1 Mg2 O2 -27.48(6) 2_565 . . . ?
O3 Mg1 Mg2 O3 31.46(8) . . . 2_565 ?
O1 Mg1 Mg2 O3 -62.22(7) . . . 2_565 ?
N1 Mg1 Mg2 O3 -132.92(7) . . . 2_565 ?
O2 Mg1 Mg2 O3 93.35(7) . . . 2_565 ?
S1 Mg1 Mg2 O3 134.28(5) . . . 2_565 ?
P1 Mg1 Mg2 O3 -174.43(5) . . . 2_565 ?
Mg3 Mg1 Mg2 O3 65.87(5) 2_565 . . 2_565 ?
O3 Mg1 Mg2 N4 -141.99(12) . . . . ?
O1 Mg1 Mg2 N4 124.34(13) . . . . ?
N1 Mg1 Mg2 N4 53.64(14) . . . . ?
O2 Mg1 Mg2 N4 -80.09(13) . . . . ?
S1 Mg1 Mg2 N4 -39.16(13) . . . . ?
P1 Mg1 Mg2 N4 12.13(13) . . . . ?
Mg3 Mg1 Mg2 N4 -107.57(12) 2_565 . . . ?
O3 Mg1 Mg2 O1 93.68(7) . . . . ?
N1 Mg1 Mg2 O1 -70.70(8) . . . . ?
O2 Mg1 Mg2 O1 155.57(8) . . . . ?
S1 Mg1 Mg2 O1 -163.50(7) . . . . ?
P1 Mg1 Mg2 O1 -112.21(7) . . . . ?
Mg3 Mg1 Mg2 O1 128.09(6) 2_565 . . . ?
O3 Mg1 Mg2 S2 -167.75(5) . . . . ?
O1 Mg1 Mg2 S2 98.57(6) . . . . ?
N1 Mg1 Mg2 S2 27.88(7) . . . . ?
O2 Mg1 Mg2 S2 -105.85(6) . . . . ?
S1 Mg1 Mg2 S2 -64.92(4) . . . . ?
P1 Mg1 Mg2 S2 -13.64(4) . . . . ?
Mg3 Mg1 Mg2 S2 -133.33(3) 2_565 . . . ?
O3 Mg1 Mg2 P2 -164.70(5) . . . . ?
O1 Mg1 Mg2 P2 101.62(6) . . . . ?
N1 Mg1 Mg2 P2 30.92(7) . . . . ?
O2 Mg1 Mg2 P2 -102.81(7) . . . . ?
S1 Mg1 Mg2 P2 -61.88(5) . . . . ?
P1 Mg1 Mg2 P2 -10.59(5) . . . . ?
Mg3 Mg1 Mg2 P2 -130.29(4) 2_565 . . . ?
O3 Mg1 Mg2 Mg3 66.27(5) . . . . ?
O1 Mg1 Mg2 Mg3 -27.41(6) . . . . ?
N1 Mg1 Mg2 Mg3 -98.11(7) . . . . ?
O2 Mg1 Mg2 Mg3 128.16(6) . . . . ?
S1 Mg1 Mg2 Mg3 169.09(3) . . . . ?
P1 Mg1 Mg2 Mg3 -139.62(4) . . . . ?
Mg3 Mg1 Mg2 Mg3 100.68(3) 2_565 . . . ?
P3 S3 Mg3 O1 -135.29(5) . . . . ?
P3 S3 Mg3 O2 78.89(15) . . . 2_565 ?
P3 S3 Mg3 N7 -9.75(5) . . . . ?
P3 S3 Mg3 O3 141.04(5) . . . 2_565 ?
P3 S3 Mg3 Mg1 115.34(4) . . . 2_565 ?
P3 S3 Mg3 Mg2 -177.50(3) . . . . ?
N7 P3 Mg3 O1 -107.22(10) . . . . ?
N9 P3 Mg3 O1 -32.86(13) . . . . ?
N8 P3 Mg3 O1 161.13(8) . . . . ?
S3 P3 Mg3 O1 55.26(6) . . . . ?
N7 P3 Mg3 O2 43.18(10) . . . 2_565 ?
N9 P3 Mg3 O2 117.54(13) . . . 2_565 ?
N8 P3 Mg3 O2 -48.47(9) . . . 2_565 ?
S3 P3 Mg3 O2 -154.34(7) . . . 2_565 ?
N9 P3 Mg3 N7 74.36(14) . . . . ?
N8 P3 Mg3 N7 -91.64(11) . . . . ?
S3 P3 Mg3 N7 162.48(9) . . . . ?
N7 P3 Mg3 O3 151.13(10) . . . 2_565 ?
N9 P3 Mg3 O3 -134.51(12) . . . 2_565 ?
N8 P3 Mg3 O3 59.48(9) . . . 2_565 ?
S3 P3 Mg3 O3 -46.39(5) . . . 2_565 ?
N7 P3 Mg3 S3 -162.48(9) . . . . ?
N9 P3 Mg3 S3 -88.13(12) . . . . ?
N8 P3 Mg3 S3 105.87(7) . . . . ?
N7 P3 Mg3 Mg1 101.77(9) . . . 2_565 ?
N9 P3 Mg3 Mg1 176.13(11) . . . 2_565 ?
N8 P3 Mg3 Mg1 10.13(8) . . . 2_565 ?
S3 P3 Mg3 Mg1 -95.75(4) . . . 2_565 ?
N7 P3 Mg3 Mg2 -159.60(9) . . . . ?
N9 P3 Mg3 Mg2 -85.24(12) . . . . ?
N8 P3 Mg3 Mg2 108.76(7) . . . . ?
S3 P3 Mg3 Mg2 2.89(3) . . . . ?
O2 Mg2 Mg3 O1 62.18(7) . . . . ?
O3 Mg2 Mg3 O1 155.34(8) 2_565 . . . ?
N4 Mg2 Mg3 O1 -136.03(9) . . . . ?
S2 Mg2 Mg3 O1 -41.69(6) . . . . ?
P2 Mg2 Mg3 O1 -93.74(7) . . . . ?
Mg1 Mg2 Mg3 O1 27.75(6) . . . . ?
O2 Mg2 Mg3 O2 -31.68(8) . . . 2_565 ?
O3 Mg2 Mg3 O2 61.48(7) 2_565 . . 2_565 ?
N4 Mg2 Mg3 O2 130.11(8) . . . 2_565 ?
O1 Mg2 Mg3 O2 -93.86(7) . . . 2_565 ?
S2 Mg2 Mg3 O2 -135.55(5) . . . 2_565 ?
P2 Mg2 Mg3 O2 172.40(5) . . . 2_565 ?
Mg1 Mg2 Mg3 O2 -66.11(5) . . . 2_565 ?
O2 Mg2 Mg3 N7 143.20(11) . . . . ?
O3 Mg2 Mg3 N7 -123.65(13) 2_565 . . . ?
N4 Mg2 Mg3 N7 -55.01(13) . . . . ?
O1 Mg2 Mg3 N7 81.01(12) . . . . ?
S2 Mg2 Mg3 N7 39.32(12) . . . . ?
P2 Mg2 Mg3 N7 -12.72(12) . . . . ?
Mg1 Mg2 Mg3 N7 108.76(11) . . . . ?
O2 Mg2 Mg3 O3 -93.15(7) . . . 2_565 ?
N4 Mg2 Mg3 O3 68.64(9) . . . 2_565 ?
O1 Mg2 Mg3 O3 -155.34(8) . . . 2_565 ?
S2 Mg2 Mg3 O3 162.97(7) . . . 2_565 ?
P2 Mg2 Mg3 O3 110.93(7) . . . 2_565 ?
Mg1 Mg2 Mg3 O3 -127.59(6) . . . 2_565 ?
O2 Mg2 Mg3 S3 168.04(5) . . . . ?
O3 Mg2 Mg3 S3 -98.80(6) 2_565 . . . ?
N4 Mg2 Mg3 S3 -30.17(7) . . . . ?
O1 Mg2 Mg3 S3 105.86(6) . . . . ?
S2 Mg2 Mg3 S3 64.17(4) . . . . ?
P2 Mg2 Mg3 S3 12.12(4) . . . . ?
Mg1 Mg2 Mg3 S3 133.61(3) . . . . ?
O2 Mg2 Mg3 P3 166.05(5) . . . . ?
O3 Mg2 Mg3 P3 -100.79(6) 2_565 . . . ?
N4 Mg2 Mg3 P3 -32.16(8) . . . . ?
O1 Mg2 Mg3 P3 103.87(7) . . . . ?
S2 Mg2 Mg3 P3 62.18(5) . . . . ?
P2 Mg2 Mg3 P3 10.13(5) . . . . ?
Mg1 Mg2 Mg3 P3 131.62(3) . . . . ?
O2 Mg2 Mg3 Mg1 -66.27(5) . . . 2_565 ?
O3 Mg2 Mg3 Mg1 26.89(6) 2_565 . . 2_565 ?
N4 Mg2 Mg3 Mg1 95.52(7) . . . 2_565 ?
O1 Mg2 Mg3 Mg1 -128.45(6) . . . 2_565 ?
S2 Mg2 Mg3 Mg1 -170.15(3) . . . 2_565 ?
P2 Mg2 Mg3 Mg1 137.81(4) . . . 2_565 ?
Mg1 Mg2 Mg3 Mg1 -100.70(3) . . . 2_565 ?
O2 Mg3 O1 Mg1 -2.80(12) 2_565 . . . ?
N7 Mg3 O1 Mg1 115.32(11) . . . . ?
O3 Mg3 O1 Mg1 -84.25(11) 2_565 . . . ?
S3 Mg3 O1 Mg1 -171.63(9) . . . . ?
P3 Mg3 O1 Mg1 154.50(8) . . . . ?
Mg1 Mg3 O1 Mg1 -48.50(11) 2_565 . . . ?
Mg2 Mg3 O1 Mg1 -100.57(11) . . . . ?
O2 Mg3 O1 Mg2 97.77(6) 2_565 . . . ?
N7 Mg3 O1 Mg2 -144.11(7) . . . . ?
O3 Mg3 O1 Mg2 16.32(6) 2_565 . . . ?
S3 Mg3 O1 Mg2 -71.06(5) . . . . ?
P3 Mg3 O1 Mg2 -104.93(6) . . . . ?
Mg1 Mg3 O1 Mg2 52.07(6) 2_565 . . . ?
O3 Mg1 O1 Mg3 2.77(12) . . . . ?
N1 Mg1 O1 Mg3 -130.81(10) . . . . ?
O2 Mg1 O1 Mg3 84.87(11) . . . . ?
S1 Mg1 O1 Mg3 146.95(10) . . . . ?
P1 Mg1 O1 Mg3 -153.10(7) . . . . ?
Mg3 Mg1 O1 Mg3 48.44(11) 2_565 . . . ?
Mg2 Mg1 O1 Mg3 100.80(11) . . . . ?
O3 Mg1 O1 Mg2 -98.03(6) . . . . ?
N1 Mg1 O1 Mg2 128.39(6) . . . . ?
O2 Mg1 O1 Mg2 -15.93(5) . . . . ?
S1 Mg1 O1 Mg2 46.15(16) . . . . ?
P1 Mg1 O1 Mg2 106.10(6) . . . . ?
Mg3 Mg1 O1 Mg2 -52.36(5) 2_565 . . . ?
O2 Mg2 O1 Mg3 -120.44(6) . . . . ?
O3 Mg2 O1 Mg3 -17.07(6) 2_565 . . . ?
N4 Mg2 O1 Mg3 87.22(12) . . . . ?
S2 Mg2 O1 Mg3 145.46(5) . . . . ?
P2 Mg2 O1 Mg3 116.81(5) . . . . ?
Mg1 Mg2 O1 Mg3 -137.29(8) . . . . ?
O2 Mg2 O1 Mg1 16.85(6) . . . . ?
O3 Mg2 O1 Mg1 120.22(6) 2_565 . . . ?
N4 Mg2 O1 Mg1 -135.48(11) . . . . ?
S2 Mg2 O1 Mg1 -77.25(5) . . . . ?
P2 Mg2 O1 Mg1 -105.90(5) . . . . ?
Mg3 Mg2 O1 Mg1 137.29(8) . . . . ?
O3 Mg2 O2 Mg3 2.76(12) 2_565 . . 2_565 ?
N4 Mg2 O2 Mg3 -114.00(11) . . . 2_565 ?
O1 Mg2 O2 Mg3 84.27(11) . . . 2_565 ?
S2 Mg2 O2 Mg3 172.32(10) . . . 2_565 ?
P2 Mg2 O2 Mg3 -153.10(8) . . . 2_565 ?
Mg3 Mg2 O2 Mg3 48.33(11) . . . 2_565 ?
Mg1 Mg2 O2 Mg3 100.38(11) . . . 2_565 ?
O3 Mg2 O2 Mg1 -97.62(6) 2_565 . . . ?
N4 Mg2 O2 Mg1 145.62(7) . . . . ?
O1 Mg2 O2 Mg1 -16.11(5) . . . . ?
S2 Mg2 O2 Mg1 71.94(5) . . . . ?
P2 Mg2 O2 Mg1 106.52(6) . . . . ?
Mg3 Mg2 O2 Mg1 -52.04(6) . . . . ?
O3 Mg1 O2 Mg2 121.04(6) . . . . ?
O1 Mg1 O2 Mg2 16.89(6) . . . . ?
N1 Mg1 O2 Mg2 -87.05(11) . . . . ?
S1 Mg1 O2 Mg2 -145.68(5) . . . . ?
P1 Mg1 O2 Mg2 -115.62(5) . . . . ?
Mg3 Mg1 O2 Mg2 137.95(8) 2_565 . . . ?
O3 Mg1 O2 Mg3 -16.91(6) . . . 2_565 ?
O1 Mg1 O2 Mg3 -121.05(6) . . . 2_565 ?
N1 Mg1 O2 Mg3 135.00(10) . . . 2_565 ?
S1 Mg1 O2 Mg3 76.37(5) . . . 2_565 ?
P1 Mg1 O2 Mg3 106.44(5) . . . 2_565 ?
Mg2 Mg1 O2 Mg3 -137.95(8) . . . 2_565 ?
O1 Mg1 O3 Mg2 -2.71(12) . . . 2_565 ?
N1 Mg1 O3 Mg2 115.92(11) . . . 2_565 ?
O2 Mg1 O3 Mg2 -84.13(11) . . . 2_565 ?
S1 Mg1 O3 Mg2 -171.27(10) . . . 2_565 ?
P1 Mg1 O3 Mg2 155.70(8) . . . 2_565 ?
Mg3 Mg1 O3 Mg2 -100.35(11) 2_565 . . 2_565 ?
Mg2 Mg1 O3 Mg2 -48.36(11) . . . 2_565 ?
O1 Mg1 O3 Mg3 97.64(6) . . . 2_565 ?
N1 Mg1 O3 Mg3 -143.73(7) . . . 2_565 ?
O2 Mg1 O3 Mg3 16.22(5) . . . 2_565 ?
S1 Mg1 O3 Mg3 -70.92(5) . . . 2_565 ?
P1 Mg1 O3 Mg3 -103.95(5) . . . 2_565 ?
Mg2 Mg1 O3 Mg3 51.99(5) . . . 2_565 ?
N2 P1 N1 C1 52.50(19) . . . . ?
N3 P1 N1 C1 -60.66(17) . . . . ?
S1 P1 N1 C1 176.31(14) . . . . ?
Mg1 P1 N1 C1 -168.3(2) . . . . ?
N2 P1 N1 Mg1 -139.24(9) . . . . ?
N3 P1 N1 Mg1 107.60(9) . . . . ?
S1 P1 N1 Mg1 -15.43(8) . . . . ?
O3 Mg1 N1 C1 -98.65(17) . . . . ?
O1 Mg1 N1 C1 19.74(17) . . . . ?
O2 Mg1 N1 C1 117.07(16) . . . . ?
S1 Mg1 N1 C1 179.36(17) . . . . ?
P1 Mg1 N1 C1 167.6(2) . . . . ?
Mg3 Mg1 N1 C1 -158.72(12) 2_565 . . . ?
Mg2 Mg1 N1 C1 62.41(17) . . . . ?
O3 Mg1 N1 P1 93.77(10) . . . . ?
O1 Mg1 N1 P1 -147.83(8) . . . . ?
O2 Mg1 N1 P1 -50.51(14) . . . . ?
S1 Mg1 N1 P1 11.79(6) . . . . ?
Mg3 Mg1 N1 P1 33.70(16) 2_565 . . . ?
Mg2 Mg1 N1 P1 -105.17(8) . . . . ?
P1 N1 C1 C4 -151.39(15) . . . . ?
Mg1 N1 C1 C4 43.6(2) . . . . ?
P1 N1 C1 C2 89.48(19) . . . . ?
Mg1 N1 C1 C2 -75.5(2) . . . . ?
P1 N1 C1 C3 -32.6(2) . . . . ?
Mg1 N1 C1 C3 162.46(14) . . . . ?
N1 P1 N2 C5 78.2(2) . . . . ?
N3 P1 N2 C5 -164.66(19) . . . . ?
S1 P1 N2 C5 -42.6(2) . . . . ?
Mg1 P1 N2 C5 27.9(3) . . . . ?
P1 N2 C5 C7 -150.98(18) . . . . ?
P1 N2 C5 C6 -31.7(3) . . . . ?
P1 N2 C5 C8 90.9(2) . . . . ?
N1 P1 N3 C9 -163.31(17) . . . . ?
N2 P1 N3 C9 72.15(19) . . . . ?
S1 P1 N3 C9 -46.81(19) . . . . ?
Mg1 P1 N3 C9 -116.01(16) . . . . ?
P1 N3 C9 C10 -55.7(2) . . . . ?
P1 N3 C9 C11 -174.59(16) . . . . ?
P1 N3 C9 C12 67.1(2) . . . . ?
N5 P2 N4 C13 -52.93(19) . . . . ?
N6 P2 N4 C13 59.93(19) . . . . ?
S2 P2 N4 C13 -176.77(15) . . . . ?
Mg2 P2 N4 C13 169.6(2) . . . . ?
N5 P2 N4 Mg2 137.45(9) . . . . ?
N6 P2 N4 Mg2 -109.68(11) . . . . ?
S2 P2 N4 Mg2 13.62(8) . . . . ?
O2 Mg2 N4 C13 96.76(17) . . . . ?
O3 Mg2 N4 C13 -19.46(18) 2_565 . . . ?
O1 Mg2 N4 C13 -117.67(17) . . . . ?
S2 Mg2 N4 C13 -179.58(17) . . . . ?
P2 Mg2 N4 C13 -169.1(2) . . . . ?
Mg3 Mg2 N4 C13 -61.47(18) . . . . ?
Mg1 Mg2 N4 C13 154.00(13) . . . . ?
O2 Mg2 N4 P2 -94.15(10) . . . . ?
O3 Mg2 N4 P2 149.64(8) 2_565 . . . ?
O1 Mg2 N4 P2 51.42(15) . . . . ?
S2 Mg2 N4 P2 -10.49(6) . . . . ?
Mg3 Mg2 N4 P2 107.62(8) . . . . ?
Mg1 Mg2 N4 P2 -36.90(17) . . . . ?
P2 N4 C13 C15 149.81(15) . . . . ?
Mg2 N4 C13 C15 -43.4(2) . . . . ?
P2 N4 C13 C14 -91.0(2) . . . . ?
Mg2 N4 C13 C14 75.8(2) . . . . ?
P2 N4 C13 C16 31.5(3) . . . . ?
Mg2 N4 C13 C16 -161.73(16) . . . . ?
N4 P2 N5 C17 -78.7(2) . . . . ?
N6 P2 N5 C17 163.9(2) . . . . ?
S2 P2 N5 C17 41.9(2) . . . . ?
Mg2 P2 N5 C17 -27.8(3) . . . . ?
P2 N5 C17 C19 153.40(19) . . . . ?
P2 N5 C17 C18 33.8(3) . . . . ?
P2 N5 C17 C20 -88.6(2) . . . . ?
N4 P2 N6 C21 -165.9(3) . . . . ?
N5 P2 N6 C21 -40.9(4) . . . . ?
S2 P2 N6 C21 77.8(4) . . . . ?
Mg2 P2 N6 C21 147.0(3) . . . . ?
P2 N6 C21 C24 -157.5(3) . . . . ?
P2 N6 C21 C23 -30.2(6) . . . . ?
P2 N6 C21 C22 86.6(5) . . . . ?
N9 P3 N7 C25 51.82(19) . . . . ?
N8 P3 N7 C25 -61.63(18) . . . . ?
S3 P3 N7 C25 175.52(15) . . . . ?
Mg3 P3 N7 C25 -168.6(2) . . . . ?
N9 P3 N7 Mg3 -139.58(9) . . . . ?
N8 P3 N7 Mg3 106.97(9) . . . . ?
S3 P3 N7 Mg3 -15.87(8) . . . . ?
O1 Mg3 N7 C25 -96.91(16) . . . . ?
O2 Mg3 N7 C25 20.77(17) 2_565 . . . ?
O3 Mg3 N7 C25 119.70(16) 2_565 . . . ?
S3 Mg3 N7 C25 -179.48(16) . . . . ?
P3 Mg3 N7 C25 168.3(2) . . . . ?
Mg1 Mg3 N7 C25 63.17(17) 2_565 . . . ?
Mg2 Mg3 N7 C25 -154.12(13) . . . . ?
O1 Mg3 N7 P3 94.79(10) . . . . ?
O2 Mg3 N7 P3 -147.54(8) 2_565 . . . ?
O3 Mg3 N7 P3 -48.61(15) 2_565 . . . ?
S3 Mg3 N7 P3 12.21(6) . . . . ?
Mg1 Mg3 N7 P3 -105.13(8) 2_565 . . . ?
Mg2 Mg3 N7 P3 37.58(16) . . . . ?
P3 N7 C25 C28 -34.1(2) . . . . ?
Mg3 N7 C25 C28 160.28(14) . . . . ?
P3 N7 C25 C26 -152.55(15) . . . . ?
Mg3 N7 C25 C26 41.8(2) . . . . ?
P3 N7 C25 C27 88.2(2) . . . . ?
Mg3 N7 C25 C27 -77.4(2) . . . . ?
N7 P3 N8 C29 -159.76(17) . . . . ?
N9 P3 N8 C29 76.15(18) . . . . ?
S3 P3 N8 C29 -43.46(19) . . . . ?
Mg3 P3 N8 C29 -112.30(17) . . . . ?
P3 N8 C29 C31 -52.9(2) . . . . ?
P3 N8 C29 C30 -171.94(17) . . . . ?
P3 N8 C29 C32 70.3(2) . . . . ?
N7 P3 N9 C33 77.5(2) . . . . ?
N8 P3 N9 C33 -164.70(19) . . . . ?
S3 P3 N9 C33 -42.6(2) . . . . ?
Mg3 P3 N9 C33 28.2(3) . . . . ?
P3 N9 C33 C35 88.8(2) . . . . ?
P3 N9 C33 C34 -152.43(18) . . . . ?
P3 N9 C33 C36 -33.8(3) . . . . ?
C39 O4 C37 C38 -179.2(2) . . . . ?
C37 O4 C39 C40 -166.3(2) . . . . ?
