#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/37/4323763.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_4323763
loop_
_publ_author_name
'William Clegg'
'Fiona J. Craig'
'Kenneth W. Henderson'
'Alan R. Kennedy'
'Robert E. Mulvey'
'Paul A. O'Neil'
'David Reed'
_publ_section_title
;
 Solid State Structures and Dynamic Solution Equilibria of
 Bis(dibenzylamido)magnesium Complexes: Aggregation Dependence on
 Stoichiometry and Denticity of Donor Solvent
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6238
_journal_page_last               6246
_journal_paper_doi               10.1021/ic970912a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C71.5 H98 Mg2 N10 O2 P2'
_chemical_formula_weight         1240.16
_chemical_name_systematic
;
 ?
;
_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                 91.588(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   14.7440(6)
_cell_length_b                   21.4484(8)
_cell_length_c                   66.996(3)
_cell_measurement_reflns_used    61125
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      1.81
_cell_volume                     21178.4(15)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            88160
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             8004
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.162
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2381
_refine_ls_number_reflns         29456
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_obs          0.0647
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+33.3881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1533
_refine_ls_wR_factor_obs         0.1429
_reflns_number_observed          23485
_reflns_number_total             29456
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970912a_3.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+33.3881P] 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^)+(0.0465P)^2^+33.3881P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C71.50 H98 Mg2 N10 O2 P2'
_cod_database_code               4323763
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
Mg11 Mg 0.15221(7) 0.32429(5) 0.244494(16) 0.0271(3) Uani 1 d . .
Mg12 Mg 0.34339(7) 0.29464(5) 0.257147(16) 0.0261(2) Uani 1 d . .
P101 P -0.00608(6) 0.27373(5) 0.278529(14) 0.0333(2) Uani 1 d . .
P102 P 0.50218(6) 0.37389(4) 0.229407(14) 0.0313(2) Uani 1 d . .
O101 O 0.05682(15) 0.29281(11) 0.26257(3) 0.0347(6) Uani 1 d . .
O102 O 0.44108(15) 0.33659(11) 0.24213(4) 0.0344(6) Uani 1 d . .
N101 N 0.25158(18) 0.36747(12) 0.26378(4) 0.0273(6) Uani 1 d . .
N102 N 0.24506(18) 0.25122(12) 0.23743(4) 0.0269(6) Uani 1 d . .
N103 N 0.09093(19) 0.37026(14) 0.22174(4) 0.0340(7) Uani 1 d . .
N104 N 0.40465(18) 0.24128(13) 0.27775(4) 0.0319(7) Uani 1 d . .
N105 N -0.10840(19) 0.26839(14) 0.26891(4) 0.0357(7) Uani 1 d . .
N106 N -0.0069(2) 0.32445(15) 0.29680(4) 0.0418(8) Uani 1 d . .
N107 N 0.0198(2) 0.20771(15) 0.28951(5) 0.0414(8) Uani 1 d . .
N108 N 0.4622(2) 0.39210(15) 0.20707(5) 0.0404(8) Uani 1 d . .
N109 N 0.59506(19) 0.33422(13) 0.22607(5) 0.0386(8) Uani 1 d . .
N110 N 0.5243(2) 0.44130(14) 0.23957(5) 0.0427(8) Uani 1 d . .
C101 C 0.2837(2) 0.42903(15) 0.25706(5) 0.0301(8) Uani 1 d . .
H10A H 0.2916 0.4270 0.2425 0.036 Uiso 1 calc R .
H10B H 0.3443 0.4365 0.2633 0.036 Uiso 1 calc R .
C102 C 0.2242(2) 0.48490(16) 0.26143(5) 0.0315(8) Uani 1 d . .
C103 C 0.1310(3) 0.48485(17) 0.25789(5) 0.0393(9) Uani 1 d . .
H103 H 0.1026 0.4490 0.2522 0.047 Uiso 1 calc R .
C104 C 0.0789(3) 0.53628(19) 0.26248(6) 0.0528(11) Uani 1 d . .
H104 H 0.0150 0.5351 0.2602 0.063 Uiso 1 calc R .
C105 C 0.1186(4) 0.5889(2) 0.27030(7) 0.0641(14) Uani 1 d . .
H105 H 0.0826 0.6240 0.2735 0.077 Uiso 1 calc R .
C106 C 0.2108(4) 0.59040(19) 0.27341(6) 0.0593(13) Uani 1 d . .
H106 H 0.2390 0.6273 0.2784 0.071 Uiso 1 calc R .
C107 C 0.2637(3) 0.53822(17) 0.26932(5) 0.0427(10) Uani 1 d . .
H107 H 0.3273 0.5394 0.2720 0.051 Uiso 1 calc R .
C108 C 0.2236(2) 0.36997(16) 0.28481(5) 0.0307(8) Uani 1 d . .
H10C H 0.2200 0.3267 0.2899 0.037 Uiso 1 calc R .
H10D H 0.1616 0.3877 0.2850 0.037 Uiso 1 calc R .
C109 C 0.2837(2) 0.40721(15) 0.29923(5) 0.0291(8) Uani 1 d . .
C110 C 0.2473(3) 0.45434(18) 0.31070(5) 0.0395(9) Uani 1 d . .
H110 H 0.1838 0.4621 0.3098 0.047 Uiso 1 calc R .
C111 C 0.3009(3) 0.49034(19) 0.32348(6) 0.0492(11) Uani 1 d . .
H111 H 0.2742 0.5223 0.3312 0.059 Uiso 1 calc R .
C112 C 0.3933(3) 0.47972(18) 0.32498(6) 0.0476(11) Uani 1 d . .
H112 H 0.4306 0.5047 0.3336 0.057 Uiso 1 calc R .
C113 C 0.4307(3) 0.43321(18) 0.31402(6) 0.0451(10) Uani 1 d . .
H113 H 0.4941 0.4253 0.3152 0.054 Uiso 1 calc R .
C114 C 0.3765(2) 0.39717(17) 0.30110(6) 0.0376(9) Uani 1 d . .
H114 H 0.4036 0.3652 0.2935 0.045 Uiso 1 calc R .
C115 C 0.2058(2) 0.18859(15) 0.24095(5) 0.0305(8) Uani 1 d . .
H11A H 0.1661 0.1913 0.2526 0.037 Uiso 1 calc R .
H11B H 0.2560 0.1597 0.2446 0.037 Uiso 1 calc R .
C116 C 0.1516(2) 0.16049(15) 0.22374(5) 0.0290(8) Uani 1 d . .
C117 C 0.0894(2) 0.19474(17) 0.21232(5) 0.0359(9) Uani 1 d . .
H117 H 0.0787 0.2371 0.2157 0.043 Uiso 1 calc R .
C118 C 0.0428(2) 0.16899(18) 0.19620(6) 0.0399(9) Uani 1 d . .
H118 H 0.0012 0.1937 0.1886 0.048 Uiso 1 calc R .
C119 C 0.0565(3) 0.10762(19) 0.19118(6) 0.0468(10) Uani 1 d . .
H119 H 0.0240 0.0897 0.1802 0.056 Uiso 1 calc R .
C120 C 0.1173(3) 0.07234(18) 0.20218(6) 0.0451(10) Uani 1 d . .
H120 H 0.1268 0.0299 0.1988 0.054 Uiso 1 calc R .
C121 C 0.1650(3) 0.09866(16) 0.21823(6) 0.0381(9) Uani 1 d . .
H121 H 0.2076 0.0740 0.2256 0.046 Uiso 1 calc R .
C122 C 0.2839(2) 0.25408(15) 0.21742(5) 0.0293(8) Uani 1 d . .
H12A H 0.3168 0.2941 0.2163 0.035 Uiso 1 calc R .
H12B H 0.2332 0.2548 0.2074 0.035 Uiso 1 calc R .
C123 C 0.3482(2) 0.20164(16) 0.21190(5) 0.0338(9) Uani 1 d . .
C124 C 0.3490(3) 0.18052(18) 0.19224(6) 0.0490(11) Uani 1 d . .
H124 H 0.3086 0.1982 0.1825 0.059 Uiso 1 calc R .
C125 C 0.4088(4) 0.1336(2) 0.18677(7) 0.0676(15) Uani 1 d . .
H125 H 0.4098 0.1204 0.1732 0.081 Uiso 1 calc R .
C126 C 0.4664(3) 0.1063(2) 0.20070(8) 0.0688(14) Uani 1 d . .
H126 H 0.5068 0.0742 0.1969 0.083 Uiso 1 calc R .
C127 C 0.4649(3) 0.1260(2) 0.22019(8) 0.0613(13) Uani 1 d . .
H127 H 0.5040 0.1072 0.2300 0.074 Uiso 1 calc R .
C128 C 0.4064(2) 0.17328(18) 0.22565(6) 0.0445(10) Uani 1 d . .
H128 H 0.4063 0.1865 0.2392 0.053 Uiso 1 calc R .
C129 C -0.0011(2) 0.35766(17) 0.21395(6) 0.0368(9) Uani 1 d . .
H12C H -0.0227 0.3182 0.2198 0.044 Uiso 1 calc R .
H12D H 0.0011 0.3518 0.1993 0.044 Uiso 1 calc R .
C130 C -0.0690(2) 0.40894(17) 0.21833(6) 0.0367(9) Uani 1 d . .
C131 C -0.0938(3) 0.4204(2) 0.23763(7) 0.0565(12) Uani 1 d . .
H131 H -0.0717 0.3939 0.2480 0.068 Uiso 1 calc R .
C132 C -0.1499(3) 0.4694(2) 0.24232(8) 0.0716(15) Uani 1 d . .
H132 H -0.1662 0.4766 0.2557 0.086 Uiso 1 calc R .
C133 C -0.1822(3) 0.5084(2) 0.22707(10) 0.0749(17) Uani 1 d . .
H133 H -0.2188 0.5434 0.2301 0.090 Uiso 1 calc R .
C134 C -0.1611(3) 0.4961(2) 0.20793(9) 0.0709(15) Uani 1 d . .
H134 H -0.1846 0.5218 0.1975 0.085 Uiso 1 calc R .
C135 C -0.1051(3) 0.44588(19) 0.20340(7) 0.0510(11) Uani 1 d . .
H135 H -0.0918 0.4372 0.1899 0.061 Uiso 1 calc R .
C136 C 0.1270(2) 0.42485(17) 0.21217(5) 0.0366(9) Uani 1 d . .
H13A H 0.1815 0.4383 0.2200 0.044 Uiso 1 calc R .
H13B H 0.0815 0.4586 0.2131 0.044 Uiso 1 calc R .
C137 C 0.1531(2) 0.4193(2) 0.19036(5) 0.0415(10) Uani 1 d . .
C138 C 0.1738(3) 0.4729(2) 0.17983(6) 0.0577(13) Uani 1 d . .
H138 H 0.1660 0.5125 0.1859 0.069 Uiso 1 calc R .
C139 C 0.2059(3) 0.4698(4) 0.16056(8) 0.091(2) Uani 1 d . .
H139 H 0.2206 0.5069 0.1536 0.110 Uiso 1 calc R .
C140 C 0.2165(3) 0.4123(4) 0.15153(8) 0.107(3) Uani 1 d . .
H140 H 0.2395 0.4098 0.1384 0.128 Uiso 1 calc R .
C141 C 0.1935(3) 0.3585(3) 0.16164(7) 0.087(2) Uani 1 d . .
H141 H 0.1996 0.3190 0.1554 0.105 Uiso 1 calc R .
C142 C 0.1617(3) 0.3622(2) 0.18089(6) 0.0584(13) Uani 1 d . .
H142 H 0.1455 0.3252 0.1877 0.070 Uiso 1 calc R .
C143 C 0.3643(2) 0.18409(16) 0.28502(5) 0.0329(8) Uani 1 d . .
H14A H 0.4056 0.1493 0.2819 0.040 Uiso 1 calc R .
H14B H 0.3070 0.1770 0.2773 0.040 Uiso 1 calc R .
C144 C 0.3431(2) 0.18018(16) 0.30704(5) 0.0295(8) Uani 1 d . .
C145 C 0.3289(2) 0.23261(18) 0.31856(6) 0.0384(9) Uani 1 d . .
H145 H 0.3347 0.2727 0.3127 0.046 Uiso 1 calc R .
C146 C 0.3062(3) 0.2278(2) 0.33835(6) 0.0473(10) Uani 1 d . .
H146 H 0.2968 0.2644 0.3460 0.057 Uiso 1 calc R .
C147 C 0.2972(3) 0.1697(2) 0.34714(6) 0.0511(11) Uani 1 d . .
H147 H 0.2810 0.1663 0.3607 0.061 Uiso 1 calc R .
C148 C 0.3119(3) 0.1172(2) 0.33590(6) 0.0477(11) Uani 1 d . .
H148 H 0.3057 0.0771 0.3417 0.057 Uiso 1 calc R .
C149 C 0.3356(2) 0.12243(17) 0.31622(6) 0.0371(9) Uani 1 d . .
H149 H 0.3471 0.0857 0.3088 0.044 Uiso 1 calc R .
C150 C 0.4920(2) 0.25374(16) 0.28775(5) 0.0336(8) Uani 1 d . .
H15A H 0.4809 0.2657 0.3017 0.040 Uiso 1 calc R .
H15B H 0.5201 0.2900 0.2812 0.040 Uiso 1 calc R .
C151 C 0.5596(2) 0.20040(16) 0.28792(5) 0.0309(8) Uani 1 d . .
C152 C 0.6010(3) 0.18016(19) 0.30544(6) 0.0452(10) Uani 1 d . .
H152 H 0.5865 0.1999 0.3176 0.054 Uiso 1 calc R .
C153 C 0.6630(3) 0.1321(2) 0.30571(7) 0.0602(12) Uani 1 d . .
H153 H 0.6906 0.1193 0.3180 0.072 Uiso 1 calc R .
C154 C 0.6850(3) 0.1028(2) 0.28862(8) 0.0592(13) Uani 1 d . .
H154 H 0.7283 0.0700 0.2889 0.071 Uiso 1 calc R .
C155 C 0.6444(3) 0.1210(2) 0.27107(8) 0.0665(14) Uani 1 d . .
H155 H 0.6590 0.1005 0.2590 0.080 Uiso 1 calc R .
C156 C 0.5817(3) 0.1695(2) 0.27075(6) 0.0551(12) Uani 1 d . .
H156 H 0.5536 0.1815 0.2584 0.066 Uiso 1 calc R .
C157 C -0.1268(3) 0.24697(19) 0.24850(6) 0.0467(10) Uani 1 d . .
H15C H -0.0701 0.2466 0.2412 0.070 Uiso 1 calc R .
H15D H -0.1702 0.2752 0.2418 0.070 Uiso 1 calc R .
H15E H -0.1522 0.2048 0.2488 0.070 Uiso 1 calc R .
C158 C -0.1891(3) 0.2703(2) 0.28122(6) 0.0528(11) Uani 1 d . .
H15F H -0.1719 0.2842 0.2947 0.079 Uiso 1 calc R .
H15G H -0.2159 0.2285 0.2819 0.079 Uiso 1 calc R .
H15H H -0.2336 0.2993 0.2753 0.079 Uiso 1 calc R .
C159 C -0.0226(3) 0.39004(19) 0.29194(7) 0.0511(11) Uani 1 d . .
H15I H -0.0101 0.3972 0.2778 0.077 Uiso 1 calc R .
H15J H 0.0176 0.4162 0.3003 0.077 Uiso 1 calc R .
H15K H -0.0860 0.4007 0.2944 0.077 Uiso 1 calc R .
C160 C -0.0247(4) 0.3110(2) 0.31776(7) 0.0788(16) Uani 1 d . .
H16A H -0.0138 0.2666 0.3204 0.118 Uiso 1 calc R .
H16B H -0.0879 0.3211 0.3205 0.118 Uiso 1 calc R .
H16C H 0.0157 0.3361 0.3264 0.118 Uiso 1 calc R .
C161 C 0.1095(3) 0.2008(2) 0.29939(7) 0.0673(14) Uani 1 d . .
H16D H 0.1305 0.2415 0.3043 0.101 Uiso 1 calc R .
H16E H 0.1527 0.1845 0.2898 0.101 Uiso 1 calc R .
H16F H 0.1052 0.1718 0.3106 0.101 Uiso 1 calc R .
C162 C -0.0163(3) 0.14853(18) 0.28196(6) 0.0521(11) Uani 1 d . .
H16G H -0.0763 0.1554 0.2757 0.078 Uiso 1 calc R .
H16H H -0.0215 0.1191 0.2930 0.078 Uiso 1 calc R .
H16I H 0.0247 0.1314 0.2721 0.078 Uiso 1 calc R .
C163 C 0.3855(3) 0.4343(2) 0.20456(7) 0.0599(13) Uani 1 d . .
H16J H 0.3846 0.4633 0.2158 0.090 Uiso 1 calc R .
H16K H 0.3290 0.4102 0.2040 0.090 Uiso 1 calc R .
H16L H 0.3913 0.4578 0.1921 0.090 Uiso 1 calc R .
C164 C 0.4670(3) 0.3468(2) 0.19054(6) 0.0551(12) Uani 1 d . .
H16M H 0.5195 0.3194 0.1928 0.083 Uiso 1 calc R .
H16N H 0.4733 0.3691 0.1779 0.083 Uiso 1 calc R .
H16O H 0.4115 0.3217 0.1900 0.083 Uiso 1 calc R .
C165 C 0.6021(3) 0.2682(2) 0.22812(12) 0.117(3) Uani 1 d . .
H16P H 0.5479 0.2521 0.2345 0.175 Uiso 1 calc R .
H16Q H 0.6560 0.2579 0.2364 0.175 Uiso 1 calc R .
H16R H 0.6073 0.2492 0.2149 0.175 Uiso 1 calc R .
C166 C 0.6732(3) 0.3623(2) 0.21641(7) 0.0543(12) Uani 1 d . .
H16S H 0.6644 0.4075 0.2154 0.081 Uiso 1 calc R .
H16T H 0.6788 0.3447 0.2030 0.081 Uiso 1 calc R .
H16U H 0.7285 0.3536 0.2244 0.081 Uiso 1 calc R .
C167 C 0.5488(3) 0.4423(2) 0.26084(7) 0.0625(13) Uani 1 d . .
H16V H 0.5276 0.4039 0.2671 0.094 Uiso 1 calc R .
H16W H 0.5203 0.4783 0.2671 0.094 Uiso 1 calc R .
H16X H 0.6149 0.4453 0.2625 0.094 Uiso 1 calc R .
C168 C 0.5538(3) 0.49685(19) 0.22879(8) 0.0641(13) Uani 1 d . .
H16Y H 0.5351 0.4933 0.2147 0.096 Uiso 1 calc R .
H16Z H 0.6200 0.5004 0.2299 0.096 Uiso 1 calc R .
H16$ H 0.5259 0.5340 0.2345 0.096 Uiso 1 calc R .
Mg21 Mg 0.10571(7) 0.70148(5) 0.588293(16) 0.0260(2) Uani 1 d . .
Mg22 Mg 0.30106(7) 0.66731(5) 0.592585(16) 0.0256(2) Uani 1 d . .
P201 P -0.05287(6) 0.61589(4) 0.614125(15) 0.0350(2) Uani 1 d . .
P202 P 0.45923(6) 0.74023(4) 0.563373(15) 0.0346(2) Uani 1 d . .
O201 O 0.01958(15) 0.65437(11) 0.60512(4) 0.0345(6) Uani 1 d . .
O202 O 0.38224(15) 0.71039(11) 0.57375(3) 0.0343(6) Uani 1 d . .
N201 N 0.21731(18) 0.73703(12) 0.60525(4) 0.0279(6) Uani 1 d . .
N202 N 0.18837(17) 0.63010(12) 0.57560(4) 0.0262(6) Uani 1 d . .
N203 N 0.03698(18) 0.76404(13) 0.57193(4) 0.0320(7) Uani 1 d . .
N204 N 0.37788(18) 0.61457(13) 0.61112(4) 0.0297(7) Uani 1 d . .
N205 N -0.1336(3) 0.59066(19) 0.59890(6) 0.0671(11) Uani 1 d . .
N206 N -0.1039(2) 0.65738(15) 0.63078(6) 0.0587(10) Uani 1 d . .
N207 N -0.0113(2) 0.55359(16) 0.62396(7) 0.0646(11) Uani 1 d . .
N208 N 0.4172(2) 0.78615(15) 0.54608(5) 0.0474(9) Uani 1 d . .
N209 N 0.5227(2) 0.68503(15) 0.55405(5) 0.0409(8) Uani 1 d . .
N210 N 0.5310(2) 0.78208(14) 0.57653(5) 0.0421(8) Uani 1 d . .
C201 C 0.2012(2) 0.72586(16) 0.62662(5) 0.0330(8) Uani 1 d . .
H20A H 0.2609 0.7201 0.6335 0.040 Uiso 1 calc R .
H20B H 0.1677 0.6861 0.6278 0.040 Uiso 1 calc R .
C202 C 0.1498(2) 0.77539(15) 0.63773(5) 0.0297(8) Uani 1 d . .
C203 C 0.0801(2) 0.80991(18) 0.62887(6) 0.0417(10) Uani 1 d . .
H203 H 0.0637 0.8027 0.6153 0.050 Uiso 1 calc R .
C204 C 0.0341(3) 0.8546(2) 0.63942(6) 0.0495(11) Uani 1 d . .
H204 H -0.0133 0.8779 0.6331 0.059 Uiso 1 calc R .
C205 C 0.0572(3) 0.86522(19) 0.65923(6) 0.0495(11) Uani 1 d . .
H205 H 0.0247 0.8952 0.6666 0.059 Uiso 1 calc R .
C206 C 0.1271(3) 0.83246(19) 0.66828(6) 0.0474(10) Uani 1 d . .
H206 H 0.1438 0.8401 0.6819 0.057 Uiso 1 calc R .
C207 C 0.1731(3) 0.78823(17) 0.65742(5) 0.0388(9) Uani 1 d . .
H207 H 0.2220 0.7661 0.6637 0.047 Uiso 1 calc R .
C208 C 0.2523(2) 0.80126(15) 0.60219(5) 0.0306(8) Uani 1 d . .
H20C H 0.2005 0.8306 0.6023 0.037 Uiso 1 calc R .
H20D H 0.2786 0.8035 0.5888 0.037 Uiso 1 calc R .
C209 C 0.3230(2) 0.82280(15) 0.61742(5) 0.0288(8) Uani 1 d . .
C210 C 0.3149(2) 0.88029(16) 0.62684(5) 0.0338(8) Uani 1 d . .
H210 H 0.2636 0.9058 0.6238 0.041 Uiso 1 calc R .
C211 C 0.3797(3) 0.90092(18) 0.64048(6) 0.0422(10) Uani 1 d . .
H211 H 0.3735 0.9407 0.6465 0.051 Uiso 1 calc R .
C212 C 0.4536(3) 0.86409(19) 0.64541(6) 0.0455(10) Uani 1 d . .
H212 H 0.4985 0.8786 0.6547 0.055 Uiso 1 calc R .
C213 C 0.4621(3) 0.80638(18) 0.63677(6) 0.0427(10) Uani 1 d . .
H213 H 0.5121 0.7804 0.6403 0.051 Uiso 1 calc R .
C214 C 0.3975(2) 0.78627(17) 0.62289(6) 0.0390(9) Uani 1 d . .
H214 H 0.4042 0.7464 0.6169 0.047 Uiso 1 calc R .
C215 C 0.1998(2) 0.63693(16) 0.55397(5) 0.0307(8) Uani 1 d . .
H21A H 0.2549 0.6134 0.5504 0.037 Uiso 1 calc R .
H21B H 0.2121 0.6815 0.5513 0.037 Uiso 1 calc R .
C216 C 0.1236(2) 0.61639(15) 0.53980(5) 0.0325(8) Uani 1 d . .
C217 C 0.0325(2) 0.61777(16) 0.54483(6) 0.0383(9) Uani 1 d . .
H217 H 0.0165 0.6299 0.5579 0.046 Uiso 1 calc R .
C218 C -0.0351(3) 0.60159(19) 0.53090(7) 0.0543(12) Uani 1 d . .
H218 H -0.0970 0.6036 0.5345 0.065 Uiso 1 calc R .
C219 C -0.0138(4) 0.5829(2) 0.51221(8) 0.0765(16) Uani 1 d . .
H219 H -0.0602 0.5710 0.5029 0.092 Uiso 1 calc R .
C220 C 0.0761(4) 0.5814(3) 0.50691(7) 0.0822(17) Uani 1 d . .
H220 H 0.0916 0.5693 0.4938 0.099 Uiso 1 calc R .
C221 C 0.1436(3) 0.5974(2) 0.52069(6) 0.0555(12) Uani 1 d . .
H221 H 0.2052 0.5954 0.5170 0.067 Uiso 1 calc R .
C222 C 0.1618(2) 0.56515(15) 0.58053(5) 0.0304(8) Uani 1 d . .
H22A H 0.0963 0.5602 0.5773 0.036 Uiso 1 calc R .
H22B H 0.1706 0.5591 0.5951 0.036 Uiso 1 calc R .
C223 C 0.2127(2) 0.51427(15) 0.56995(5) 0.0310(8) Uani 1 d . .
C224 C 0.1676(3) 0.47337(16) 0.55717(6) 0.0399(9) Uani 1 d . .
H224 H 0.1038 0.4774 0.5551 0.048 Uiso 1 calc R .
C225 C 0.2132(3) 0.42657(18) 0.54731(6) 0.0536(12) Uani 1 d . .
H225 H 0.1809 0.3984 0.5388 0.064 Uiso 1 calc R .
C226 C 0.3055(3) 0.4213(2) 0.54993(7) 0.0597(13) Uani 1 d . .
H226 H 0.3372 0.3892 0.5433 0.072 Uiso 1 calc R .
C227 C 0.3521(3) 0.46205(19) 0.56209(7) 0.0534(11) Uani 1 d . .
H227 H 0.4163 0.4590 0.5635 0.064 Uiso 1 calc R .
C228 C 0.3061(3) 0.50777(17) 0.57240(6) 0.0385(9) Uani 1 d . .
H228 H 0.3388 0.5349 0.5812 0.046 Uiso 1 calc R .
C229 C -0.0570(2) 0.75528(16) 0.56525(6) 0.0336(8) Uani 1 d . .
H22C H -0.0799 0.7166 0.5714 0.040 Uiso 1 calc R .
H22D H -0.0582 0.7487 0.5506 0.040 Uiso 1 calc R .
C230 C -0.1223(2) 0.80814(16) 0.56987(5) 0.0311(8) Uani 1 d . .
C231 C -0.1140(3) 0.8426(2) 0.58714(7) 0.0542(12) Uani 1 d . .
H231 H -0.0674 0.8327 0.5967 0.065 Uiso 1 calc R .
C232 C -0.1728(3) 0.8917(2) 0.59085(8) 0.0647(14) Uani 1 d . .
H232 H -0.1658 0.9150 0.6029 0.078 Uiso 1 calc R .
C233 C -0.2401(3) 0.90654(19) 0.57747(8) 0.0591(13) Uani 1 d . .
H233 H -0.2801 0.9401 0.5801 0.071 Uiso 1 calc R .
C234 C -0.2498(3) 0.8729(2) 0.56032(7) 0.0588(13) Uani 1 d . .
H234 H -0.2969 0.8829 0.5509 0.071 Uiso 1 calc R .
C235 C -0.1908(2) 0.82382(19) 0.55652(6) 0.0425(10) Uani 1 d . .
H235 H -0.1981 0.8008 0.5445 0.051 Uiso 1 calc R .
C236 C 0.0754(2) 0.82083(16) 0.56410(5) 0.0362(9) Uani 1 d . .
H23A H 0.1349 0.8275 0.5710 0.043 Uiso 1 calc R .
H23B H 0.0356 0.8558 0.5679 0.043 Uiso 1 calc R .
C237 C 0.0895(2) 0.82524(16) 0.54166(5) 0.0328(8) Uani 1 d . .
C238 C 0.1107(2) 0.88263(17) 0.53315(6) 0.0418(10) Uani 1 d . .
H238 H 0.1119 0.9190 0.5412 0.050 Uiso 1 calc R .
C239 C 0.1301(3) 0.8873(2) 0.51299(7) 0.0531(11) Uani 1 d . .
H239 H 0.1456 0.9266 0.5075 0.064 Uiso 1 calc R .
C240 C 0.1269(3) 0.8352(2) 0.50094(7) 0.0540(11) Uani 1 d . .
H240 H 0.1394 0.8385 0.4871 0.065 Uiso 1 calc R .
C241 C 0.1055(3) 0.77843(19) 0.50914(6) 0.0454(10) Uani 1 d . .
H241 H 0.1030 0.7423 0.5009 0.055 Uiso 1 calc R .
C242 C 0.0873(2) 0.77346(17) 0.52930(6) 0.0363(9) Uani 1 d . .
H242 H 0.0732 0.7338 0.5347 0.044 Uiso 1 calc R .
C243 C 0.3479(2) 0.56276(16) 0.62310(5) 0.0331(8) Uani 1 d . .
H24A H 0.3897 0.5275 0.6209 0.040 Uiso 1 calc R .
H24B H 0.2874 0.5499 0.6178 0.040 Uiso 1 calc R .
C244 C 0.3406(2) 0.57119(17) 0.64572(5) 0.0345(9) Uani 1 d . .
C245 C 0.3500(2) 0.62856(18) 0.65518(6) 0.0417(10) Uani 1 d . .
H245 H 0.3667 0.6641 0.6477 0.050 Uiso 1 calc R .
C246 C 0.3353(3) 0.6347(2) 0.67549(6) 0.0527(11) Uani 1 d . .
H246 H 0.3409 0.6744 0.6817 0.063 Uiso 1 calc R .
C247 C 0.3125(3) 0.5834(2) 0.68668(6) 0.0606(13) Uani 1 d . .
H247 H 0.3014 0.5877 0.7005 0.073 Uiso 1 calc R .
C248 C 0.3060(3) 0.5256(2) 0.67761(7) 0.0622(13) Uani 1 d . .
H248 H 0.2914 0.4899 0.6853 0.075 Uiso 1 calc R .
C249 C 0.3208(3) 0.5196(2) 0.65740(6) 0.0475(10) Uani 1 d . .
H249 H 0.3173 0.4795 0.6514 0.057 Uiso 1 calc R .
C250 C 0.4746(2) 0.62688(16) 0.61454(5) 0.0330(8) Uani 1 d . .
H25A H 0.4848 0.6375 0.6288 0.040 Uiso 1 calc R .
H25B H 0.4911 0.6640 0.6066 0.040 Uiso 1 calc R .
C251 C 0.5385(2) 0.57413(16) 0.60935(5) 0.0294(8) Uani 1 d . .
C252 C 0.5977(2) 0.54880(17) 0.62354(5) 0.0372(9) Uani 1 d . .
H252 H 0.5976 0.5642 0.6368 0.045 Uiso 1 calc R .
C253 C 0.6571(3) 0.50135(18) 0.61873(6) 0.0472(10) Uani 1 d . .
H253 H 0.6970 0.4846 0.6287 0.057 Uiso 1 calc R .
C254 C 0.6586(3) 0.47844(18) 0.59960(6) 0.0453(10) Uani 1 d . .
H254 H 0.6992 0.4458 0.5963 0.054 Uiso 1 calc R .
C255 C 0.6005(3) 0.50335(19) 0.58523(6) 0.0459(10) Uani 1 d . .
H255 H 0.6015 0.4883 0.5719 0.055 Uiso 1 calc R .
C256 C 0.5405(2) 0.55029(18) 0.59016(6) 0.0386(9) Uani 1 d . .
H256 H 0.5000 0.5664 0.5802 0.046 Uiso 1 calc R .
C257 C -0.1157(4) 0.5488(3) 0.58297(8) 0.098(2) Uani 1 d . .
H25C H -0.0610 0.5245 0.5863 0.147 Uiso 1 calc R .
H25D H -0.1066 0.5725 0.5707 0.147 Uiso 1 calc R .
H25E H -0.1674 0.5204 0.5810 0.147 Uiso 1 calc R .
C258 C -0.2160(3) 0.6296(3) 0.59445(9) 0.094(2) Uani 1 d . .
H25F H -0.2261 0.6580 0.6056 0.140 Uiso 1 calc R .
H25G H -0.2689 0.6024 0.5925 0.140 Uiso 1 calc R .
H25H H -0.2070 0.6538 0.5823 0.140 Uiso 1 calc R .
C259 C -0.1156(3) 0.7241(2) 0.62927(9) 0.0815(18) Uani 1 d . .
H25I H -0.0723 0.7410 0.6198 0.122 Uiso 1 calc R .
H25J H -0.1046 0.7432 0.6424 0.122 Uiso 1 calc R .
H25K H -0.1776 0.7335 0.6245 0.122 Uiso 1 calc R .
C260 C -0.1657(4) 0.6268(2) 0.64483(8) 0.0792(16) Uani 1 d . .
H26A H -0.1541 0.5818 0.6450 0.119 Uiso 1 calc R .
H26B H -0.2288 0.6344 0.6405 0.119 Uiso 1 calc R .
H26C H -0.1552 0.6438 0.6583 0.119 Uiso 1 calc R .
C261 C 0.0745(3) 0.5581(2) 0.63605(8) 0.0650(13) Uani 1 d . .
H26D H 0.1037 0.5982 0.6335 0.097 Uiso 1 calc R .
H26E H 0.1153 0.5242 0.6324 0.097 Uiso 1 calc R .
H26F H 0.0611 0.5548 0.6503 0.097 Uiso 1 calc R .
C262 C -0.0604(4) 0.4940(2) 0.62629(12) 0.114(3) Uani 1 d . .
H26G H -0.1155 0.4943 0.6178 0.171 Uiso 1 calc R .
H26H H -0.0768 0.4888 0.6403 0.171 Uiso 1 calc R .
H26I H -0.0213 0.4594 0.6224 0.171 Uiso 1 calc R .
C263 C 0.3218(2) 0.80167(18) 0.54342(6) 0.0437(10) Uani 1 d . .
H26J H 0.2862 0.7772 0.5527 0.066 Uiso 1 calc R .
H26K H 0.3018 0.7921 0.5297 0.066 Uiso 1 calc R .
H26L H 0.3131 0.8462 0.5460 0.066 Uiso 1 calc R .
C264 C 0.4757(3) 0.8210(2) 0.53277(7) 0.0681(15) Uani 1 d . .
H26M H 0.5390 0.8086 0.5353 0.102 Uiso 1 calc R .
H26N H 0.4691 0.8657 0.5353 0.102 Uiso 1 calc R .
H26O H 0.4582 0.8119 0.5189 0.102 Uiso 1 calc R .
C265 C 0.4769(3) 0.63204(19) 0.54440(6) 0.0511(11) Uani 1 d . .
H26P H 0.4177 0.6257 0.5504 0.077 Uiso 1 calc R .
H26Q H 0.5140 0.5945 0.5463 0.077 Uiso 1 calc R .
H26R H 0.4684 0.6405 0.5301 0.077 Uiso 1 calc R .
C266 C 0.6121(3) 0.6965(2) 0.54561(7) 0.0667(14) Uani 1 d . .
H26S H 0.6411 0.7319 0.5525 0.100 Uiso 1 calc R .
H26T H 0.6048 0.7058 0.5313 0.100 Uiso 1 calc R .
H26U H 0.6502 0.6593 0.5474 0.100 Uiso 1 calc R .
C267 C 0.6021(3) 0.7559(2) 0.58958(6) 0.0505(11) Uani 1 d . .
H26V H 0.6119 0.7122 0.5861 0.076 Uiso 1 calc R .
H26W H 0.5836 0.7587 0.6035 0.076 Uiso 1 calc R .
H26X H 0.6584 0.7794 0.5880 0.076 Uiso 1 calc R .
C268 C 0.5114(3) 0.84819(19) 0.58097(7) 0.0551(12) Uani 1 d . .
H26Y H 0.4634 0.8633 0.5718 0.083 Uiso 1 calc R .
H26Z H 0.5664 0.8731 0.5793 0.083 Uiso 1 calc R .
H26$ H 0.4915 0.8519 0.5948 0.083 Uiso 1 calc R .
Mg31 Mg 0.15854(7) 0.70183(5) 0.903490(16) 0.0251(2) Uani 1 d . .
Mg32 Mg 0.35506(7) 0.67710(5) 0.911736(17) 0.0277(3) Uani 1 d . .
P301 P 0.00077(6) 0.62271(5) 0.930929(14) 0.0359(2) Uani 1 d . .
P302 P 0.49787(6) 0.76785(5) 0.883810(15) 0.0367(2) Uani 1 d . .
O301 O 0.07703(15) 0.65326(11) 0.92055(3) 0.0340(6) Uani 1 d . .
O302 O 0.44297(15) 0.72839(11) 0.89735(4) 0.0364(6) Uani 1 d . .
N301 N 0.25928(18) 0.74331(12) 0.92300(4) 0.0284(6) Uani 1 d . .
N302 N 0.25585(17) 0.63842(12) 0.89212(4) 0.0261(6) Uani 1 d . .
N303 N 0.08387(18) 0.75143(12) 0.88368(4) 0.0285(6) Uani 1 d . .
N304 N 0.42605(19) 0.61638(13) 0.92833(4) 0.0355(7) Uani 1 d . .
N305 N -0.0643(2) 0.57565(15) 0.91789(5) 0.0455(8) Uani 1 d . .
N306 N -0.0695(2) 0.67597(15) 0.93882(5) 0.0436(8) Uani 1 d . .
N307 N 0.0444(2) 0.58273(16) 0.94969(5) 0.0470(9) Uani 1 d . .
N308 N 0.4519(2) 0.78944(16) 0.86264(5) 0.0503(9) Uani 1 d . .
N309 N 0.5892(2) 0.72989(15) 0.87837(6) 0.0582(10) Uani 1 d . .
N310 N 0.5194(2) 0.83423(15) 0.89505(5) 0.0484(9) Uani 1 d . .
C301 C 0.2766(2) 0.81057(15) 0.91917(5) 0.0300(8) Uani 1 d . .
H30A H 0.2742 0.8177 0.9046 0.036 Uiso 1 calc R .
H30B H 0.3388 0.8208 0.9241 0.036 Uiso 1 calc R .
C302 C 0.2105(2) 0.85493(15) 0.92885(5) 0.0290(8) Uani 1 d . .
C303 C 0.1185(2) 0.85510(16) 0.92363(5) 0.0340(8) Uani 1 d . .
H303 H 0.0966 0.8291 0.9131 0.041 Uiso 1 calc R .
C304 C 0.0587(3) 0.89274(17) 0.93363(6) 0.0409(9) Uani 1 d . .
H304 H -0.0040 0.8922 0.9299 0.049 Uiso 1 calc R .
C305 C 0.0892(3) 0.93099(18) 0.94891(6) 0.0461(10) Uani 1 d . .
H305 H 0.0476 0.9562 0.9559 0.055 Uiso 1 calc R .
C306 C 0.1802(3) 0.93245(18) 0.95398(6) 0.0435(10) Uani 1 d . .
H306 H 0.2019 0.9593 0.9643 0.052 Uiso 1 calc R .
C307 C 0.2402(3) 0.89459(16) 0.94397(5) 0.0353(9) Uani 1 d . .
H307 H 0.3030 0.8959 0.9476 0.042 Uiso 1 calc R .
C308 C 0.2430(2) 0.73393(16) 0.94440(5) 0.0327(8) Uani 1 d . .
H30C H 0.2347 0.6887 0.9467 0.039 Uiso 1 calc R .
H30D H 0.1851 0.7547 0.9475 0.039 Uiso 1 calc R .
C309 C 0.3156(2) 0.75730(16) 0.95916(5) 0.0343(9) Uani 1 d . .
C310 C 0.2912(3) 0.77840(19) 0.97790(6) 0.0477(10) Uani 1 d . .
H310 H 0.2290 0.7794 0.9812 0.057 Uiso 1 calc R .
C311 C 0.3560(3) 0.7978(2) 0.99170(7) 0.0694(14) Uani 1 d . .
H311 H 0.3380 0.8113 1.0045 0.083 Uiso 1 calc R .
C312 C 0.4461(3) 0.7980(2) 0.98720(7) 0.0717(15) Uani 1 d . .
H312 H 0.4904 0.8118 0.9968 0.086 Uiso 1 calc R .
C313 C 0.4717(3) 0.7781(2) 0.96865(7) 0.0627(13) Uani 1 d . .
H313 H 0.5340 0.7783 0.9654 0.075 Uiso 1 calc R .
C314 C 0.4070(3) 0.75795(18) 0.95483(6) 0.0455(10) Uani 1 d . .
H314 H 0.4255 0.7442 0.9421 0.055 Uiso 1 calc R .
C315 C 0.2278(2) 0.57229(15) 0.89356(5) 0.0289(8) Uani 1 d . .
H31A H 0.1991 0.5658 0.9066 0.035 Uiso 1 calc R .
H31B H 0.2827 0.5458 0.8934 0.035 Uiso 1 calc R .
C316 C 0.1626(2) 0.55075(15) 0.87717(5) 0.0263(8) Uani 1 d . .
C317 C 0.0847(2) 0.58425(17) 0.87183(6) 0.0391(9) Uani 1 d . .
H317 H 0.0706 0.6209 0.8791 0.047 Uiso 1 calc R .
C318 C 0.0277(2) 0.56574(17) 0.85637(6) 0.0418(10) Uani 1 d . .
H318 H -0.0246 0.5898 0.8529 0.050 Uiso 1 calc R .
C319 C 0.0462(3) 0.51243(17) 0.84585(5) 0.0383(9) Uani 1 d . .
H319 H 0.0067 0.4993 0.8352 0.046 Uiso 1 calc R .
C320 C 0.1225(2) 0.47809(17) 0.85080(5) 0.0369(9) Uani 1 d . .
H320 H 0.1353 0.4410 0.8437 0.044 Uiso 1 calc R .
C321 C 0.1804(2) 0.49760(16) 0.86610(5) 0.0299(8) Uani 1 d . .
H321 H 0.2336 0.4741 0.8691 0.036 Uiso 1 calc R .
C322 C 0.2802(2) 0.65329(15) 0.87138(5) 0.0291(8) Uani 1 d . .
H32A H 0.3084 0.6952 0.8713 0.035 Uiso 1 calc R .
H32B H 0.2235 0.6558 0.8632 0.035 Uiso 1 calc R .
C323 C 0.3440(2) 0.60818(15) 0.86128(5) 0.0285(8) Uani 1 d . .
C324 C 0.3266(2) 0.59059(16) 0.84166(5) 0.0344(9) Uani 1 d . .
H324 H 0.2752 0.6073 0.8347 0.041 Uiso 1 calc R .
C325 C 0.3826(3) 0.54905(17) 0.83203(5) 0.0405(10) Uani 1 d . .
H325 H 0.3698 0.5379 0.8185 0.049 Uiso 1 calc R .
C326 C 0.4566(3) 0.52402(18) 0.84199(6) 0.0441(10) Uani 1 d . .
H326 H 0.4950 0.4956 0.8354 0.053 Uiso 1 calc R .
C327 C 0.4748(3) 0.5402(2) 0.86151(6) 0.0498(11) Uani 1 d . .
H327 H 0.5259 0.5229 0.8684 0.060 Uiso 1 calc R .
C328 C 0.4185(3) 0.58200(19) 0.87119(6) 0.0445(10) Uani 1 d . .
H328 H 0.4313 0.5926 0.8847 0.053 Uiso 1 calc R .
C329 C -0.0104(2) 0.73762(16) 0.87775(5) 0.0322(8) Uani 1 d . .
H32C H -0.0327 0.7036 0.8863 0.039 Uiso 1 calc R .
H32D H -0.0119 0.7222 0.8638 0.039 Uiso 1 calc R .
C330 C -0.0747(2) 0.79257(16) 0.87911(5) 0.0310(8) Uani 1 d . .
C331 C -0.1057(2) 0.8126(2) 0.89738(6) 0.0468(10) Uani 1 d . .
H331 H -0.0890 0.7905 0.9092 0.056 Uiso 1 calc R .
C332 C -0.1616(3) 0.8652(2) 0.89850(8) 0.0608(13) Uani 1 d . .
H332 H -0.1827 0.8783 0.9111 0.073 Uiso 1 calc R .
C333 C -0.1861(3) 0.89784(19) 0.88166(8) 0.0586(13) Uani 1 d . .
H333 H -0.2234 0.9338 0.8825 0.070 Uiso 1 calc R .
C334 C -0.1564(3) 0.87818(19) 0.86364(8) 0.0561(12) Uani 1 d . .
H334 H -0.1735 0.9004 0.8519 0.067 Uiso 1 calc R .
C335 C -0.1016(2) 0.82605(18) 0.86238(6) 0.0427(10) Uani 1 d . .
H335 H -0.0820 0.8129 0.8497 0.051 Uiso 1 calc R .
C336 C 0.1187(2) 0.80392(16) 0.87282(5) 0.0300(8) Uani 1 d . .
H33A H 0.1762 0.8170 0.8796 0.036 Uiso 1 calc R .
H33B H 0.0752 0.8387 0.8741 0.036 Uiso 1 calc R .
C337 C 0.1372(2) 0.79601(16) 0.85057(5) 0.0298(8) Uani 1 d . .
C338 C 0.1324(2) 0.73927(16) 0.84081(5) 0.0323(8) Uani 1 d . .
H338 H 0.1100 0.7038 0.8476 0.039 Uiso 1 calc R .
C339 C 0.1599(2) 0.73324(18) 0.82119(5) 0.0382(9) Uani 1 d . .
H339 H 0.1574 0.6937 0.8148 0.046 Uiso 1 calc R .
C340 C 0.1907(3) 0.78459(19) 0.81093(6) 0.0453(10) Uani 1 d . .
H340 H 0.2103 0.7804 0.7976 0.054 Uiso 1 calc R .
C341 C 0.1927(3) 0.84216(19) 0.82029(6) 0.0453(10) Uani 1 d . .
H341 H 0.2131 0.8778 0.8133 0.054 Uiso 1 calc R .
C342 C 0.1651(2) 0.84800(17) 0.83981(5) 0.0378(9) Uani 1 d . .
H342 H 0.1652 0.8879 0.8460 0.045 Uiso 1 calc R .
C343 C 0.3865(3) 0.55850(17) 0.93530(6) 0.0390(9) Uani 1 d . .
H34A H 0.4206 0.5235 0.9295 0.047 Uiso 1 calc R .
H34B H 0.3234 0.5560 0.9299 0.047 Uiso 1 calc R .
C344 C 0.3844(2) 0.54859(16) 0.95762(6) 0.0370(9) Uani 1 d . .
C345 C 0.3579(3) 0.5956(2) 0.97049(6) 0.0477(10) Uani 1 d . .
H345 H 0.3430 0.6356 0.9652 0.057 Uiso 1 calc R .
C346 C 0.3528(3) 0.5857(2) 0.99079(7) 0.0584(12) Uani 1 d . .
H346 H 0.3332 0.6181 0.9994 0.070 Uiso 1 calc R .
C347 C 0.3766(3) 0.5279(3) 0.99846(7) 0.0716(15) Uani 1 d . .
H347 H 0.3725 0.5201 1.0124 0.086 Uiso 1 calc R .
C348 C 0.4063(4) 0.4817(2) 0.98590(8) 0.0780(16) Uani 1 d . .
H348 H 0.4246 0.4426 0.9912 0.094 Uiso 1 calc R .
C349 C 0.4094(3) 0.49204(19) 0.96581(7) 0.0530(11) Uani 1 d . .
H349 H 0.4292 0.4596 0.9573 0.064 Uiso 1 calc R .
C350 C 0.5165(2) 0.62524(17) 0.93702(6) 0.0362(9) Uani 1 d . .
H35A H 0.5109 0.6327 0.9515 0.043 Uiso 1 calc R .
H35B H 0.5427 0.6634 0.9312 0.043 Uiso 1 calc R .
C351 C 0.5835(2) 0.57172(16) 0.93427(5) 0.0312(8) Uani 1 d . .
C352 C 0.6455(2) 0.55614(17) 0.94920(6) 0.0393(9) Uani 1 d . .
H352 H 0.6468 0.5793 0.9613 0.047 Uiso 1 calc R .
C353 C 0.7061(3) 0.50727(19) 0.94693(7) 0.0510(11) Uani 1 d . .
H353 H 0.7483 0.4974 0.9574 0.061 Uiso 1 calc R .
C354 C 0.7053(3) 0.47327(18) 0.92965(7) 0.0498(11) Uani 1 d . .
H354 H 0.7474 0.4402 0.9280 0.060 Uiso 1 calc R .
C355 C 0.6435(3) 0.48733(18) 0.91469(7) 0.0505(11) Uani 1 d . .
H355 H 0.6421 0.4637 0.9027 0.061 Uiso 1 calc R .
C356 C 0.5828(3) 0.53615(18) 0.91706(6) 0.0468(10) Uani 1 d . .
H356 H 0.5399 0.5453 0.9066 0.056 Uiso 1 calc R .
C357 C -0.0373(3) 0.5103(2) 0.91485(8) 0.0634(13) Uani 1 d . .
H35C H 0.0066 0.4980 0.9254 0.095 Uiso 1 calc R .
H35D H -0.0095 0.5061 0.9018 0.095 Uiso 1 calc R .
H35E H -0.0909 0.4835 0.9154 0.095 Uiso 1 calc R .
C358 C -0.1305(3) 0.5980(2) 0.90273(7) 0.0583(12) Uani 1 d . .
H35F H -0.1459 0.6416 0.9055 0.087 Uiso 1 calc R .
H35G H -0.1855 0.5724 0.9031 0.087 Uiso 1 calc R .
H35H H -0.1043 0.5950 0.8895 0.087 Uiso 1 calc R .
C359 C -0.1635(3) 0.6635(3) 0.94482(8) 0.0725(15) Uani 1 d . .
H35I H -0.1858 0.6256 0.9382 0.109 Uiso 1 calc R .
H35J H -0.2023 0.6988 0.9409 0.109 Uiso 1 calc R .
H35K H -0.1646 0.6580 0.9593 0.109 Uiso 1 calc R .
C360 C -0.0313(3) 0.7323(2) 0.94804(6) 0.0530(11) Uani 1 d . .
H36A H 0.0302 0.7391 0.9433 0.080 Uiso 1 calc R .
H36B H -0.0291 0.7275 0.9626 0.080 Uiso 1 calc R .
H36C H -0.0694 0.7683 0.9444 0.080 Uiso 1 calc R .
C361 C -0.0143(3) 0.5537(3) 0.96431(8) 0.0837(18) Uani 1 d . .
H36D H -0.0757 0.5709 0.9628 0.126 Uiso 1 calc R .
H36E H 0.0098 0.5623 0.9778 0.126 Uiso 1 calc R .
H36F H -0.0161 0.5086 0.9621 0.126 Uiso 1 calc R .
C362 C 0.1376(3) 0.56042(18) 0.95073(6) 0.0459(10) Uani 1 d . .
H36G H 0.1731 0.5820 0.9407 0.069 Uiso 1 calc R .
H36H H 0.1385 0.5155 0.9482 0.069 Uiso 1 calc R .
H36I H 0.1640 0.5688 0.9640 0.069 Uiso 1 calc R .
C363 C 0.3796(3) 0.8359(3) 0.86181(9) 0.0789(17) Uani 1 d . .
H36J H 0.3820 0.8609 0.8740 0.118 Uiso 1 calc R .
H36K H 0.3207 0.8149 0.8606 0.118 Uiso 1 calc R .
H36L H 0.3876 0.8631 0.8502 0.118 Uiso 1 calc R .
C364 C 0.4549(4) 0.7494(3) 0.84493(7) 0.0861(18) Uani 1 d . .
H36M H 0.5044 0.7192 0.8466 0.129 Uiso 1 calc R .
H36N H 0.4651 0.7751 0.8331 0.129 Uiso 1 calc R .
H36O H 0.3971 0.7271 0.8432 0.129 Uiso 1 calc R .
C365 C 0.6593(4) 0.7589(2) 0.86643(10) 0.093(2) Uani 1 d . .
H36P H 0.6370 0.7989 0.8612 0.140 Uiso 1 calc R .
H36Q H 0.6739 0.7314 0.8553 0.140 Uiso 1 calc R .
H36R H 0.7139 0.7659 0.8748 0.140 Uiso 1 calc R .
C366 C 0.6150(3) 0.6711(2) 0.88690(9) 0.0767(16) Uani 1 d . .
H36S H 0.5646 0.6544 0.8945 0.115 Uiso 1 calc R .
H36T H 0.6682 0.6767 0.8958 0.115 Uiso 1 calc R .
H36U H 0.6298 0.6419 0.8762 0.115 Uiso 1 calc R .
C367 C 0.5546(3) 0.88956(19) 0.88508(8) 0.0681(15) Uani 1 d . .
H36V H 0.5372 0.8882 0.8709 0.102 Uiso 1 calc R .
H36W H 0.6209 0.8904 0.8866 0.102 Uiso 1 calc R .
H36X H 0.5293 0.9271 0.8911 0.102 Uiso 1 calc R .
C368 C 0.5445(3) 0.8324(2) 0.91631(7) 0.0733(15) Uani 1 d . .
H36Y H 0.5198 0.7945 0.9223 0.110 Uiso 1 calc R .
H36Z H 0.5199 0.8691 0.9230 0.110 Uiso 1 calc R .
H36$ H 0.6108 0.8322 0.9179 0.110 Uiso 1 calc R .
C401 C 0.7220(3) 0.8413(3) 0.49806(8) 0.0807(15) Uani 1 d DU .
C402 C 0.6895(5) 0.7829(4) 0.49319(10) 0.123(3) Uani 1 d DU .
C403 C 0.7478(8) 0.7313(4) 0.49415(12) 0.174(4) Uani 1 d DU .
C404 C 0.8393(7) 0.7434(4) 0.50002(11) 0.168(4) Uani 1 d DU .
C405 C 0.8687(4) 0.8033(4) 0.50421(8) 0.130(3) Uani 1 d DU .
C406 C 0.8104(3) 0.8510(3) 0.50359(7) 0.0819(16) Uani 1 d DU .
C407 C 0.8424(6) 0.9171(4) 0.50930(12) 0.170(4) Uani 1 d DU .
C501 C 0.4829(11) 0.4654(8) 0.5132(2) 0.240(12) Uani 0.50 d PGDU -1
C502 C 0.3933(9) 0.4692(9) 0.5063(3) 0.288(12) Uani 0.50 d PGDU -1
C503 C 0.3714(7) 0.5042(8) 0.4894(3) 0.232(12) Uani 0.50 d PGDU -1
C504 C 0.4391(10) 0.5354(7) 0.4794(2) 0.187(8) Uani 0.50 d PGDU -1
C505 C 0.5288(9) 0.5316(7) 0.48628(19) 0.182(9) Uani 0.50 d PGDU -1
C506 C 0.5506(7) 0.4965(8) 0.50319(19) 0.160(7) Uani 0.50 d PGDU -1
C507 C 0.6474(8) 0.4924(12) 0.5106(3) 0.314(18) Uani 0.50 d PGDU -1
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'
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
O101 Mg11 N103 108.45(12) . . ?
O101 Mg11 N101 105.20(11) . . ?
N103 Mg11 N101 122.16(12) . . ?
O101 Mg11 N102 110.57(11) . . ?
N103 Mg11 N102 117.91(12) . . ?
N101 Mg11 N102 91.09(11) . . ?
N104 Mg12 O102 106.80(11) . . ?
N104 Mg12 N101 123.92(12) . . ?
O102 Mg12 N101 104.32(11) . . ?
N104 Mg12 N102 117.58(12) . . ?
O102 Mg12 N102 111.74(11) . . ?
N101 Mg12 N102 91.39(11) . . ?
O101 P101 N105 108.86(15) . . ?
O101 P101 N107 114.67(15) . . ?
N105 P101 N107 108.63(16) . . ?
O101 P101 N106 111.78(15) . . ?
N105 P101 N106 108.46(16) . . ?
N107 P101 N106 104.21(17) . . ?
O102 P102 N110 110.77(16) . . ?
O102 P102 N109 108.74(14) . . ?
N110 P102 N109 111.19(17) . . ?
O102 P102 N108 116.24(15) . . ?
N110 P102 N108 103.46(17) . . ?
N109 P102 N108 106.30(17) . . ?
P101 O101 Mg11 171.40(16) . . ?
P102 O102 Mg12 170.86(16) . . ?
C101 N101 C108 111.0(3) . . ?
C101 N101 Mg12 112.5(2) . . ?
C108 N101 Mg12 115.0(2) . . ?
C101 N101 Mg11 115.1(2) . . ?
C108 N101 Mg11 112.7(2) . . ?
Mg12 N101 Mg11 89.14(11) . . ?
C122 N102 C115 110.2(3) . . ?
C122 N102 Mg11 115.9(2) . . ?
C115 N102 Mg11 111.9(2) . . ?
C122 N102 Mg12 105.61(19) . . ?
C115 N102 Mg12 123.7(2) . . ?
Mg11 N102 Mg12 88.37(11) . . ?
C136 N103 C129 109.9(3) . . ?
C136 N103 Mg11 124.9(2) . . ?
C129 N103 Mg11 124.9(2) . . ?
C143 N104 C150 111.4(3) . . ?
C143 N104 Mg12 122.4(2) . . ?
C150 N104 Mg12 126.2(2) . . ?
C157 N105 C158 113.8(3) . . ?
C157 N105 P101 122.6(2) . . ?
C158 N105 P101 122.2(3) . . ?
C159 N106 C160 111.9(3) . . ?
C159 N106 P101 118.5(3) . . ?
C160 N106 P101 126.2(3) . . ?
C162 N107 C161 112.5(3) . . ?
C162 N107 P101 121.2(3) . . ?
C161 N107 P101 119.1(3) . . ?
C163 N108 C164 112.1(3) . . ?
C163 N108 P102 120.8(3) . . ?
C164 N108 P102 120.2(3) . . ?
C165 N109 C166 113.2(3) . . ?
C165 N109 P102 124.3(3) . . ?
C166 N109 P102 121.2(2) . . ?
C167 N110 C168 113.6(3) . . ?
C167 N110 P102 117.5(3) . . ?
C168 N110 P102 125.1(3) . . ?
N101 C101 C102 117.1(3) . . ?
C107 C102 C103 118.1(3) . . ?
C107 C102 C101 119.1(3) . . ?
C103 C102 C101 122.8(3) . . ?
C104 C103 C102 121.0(4) . . ?
C105 C104 C103 120.5(4) . . ?
C106 C105 C104 119.3(4) . . ?
C105 C106 C107 120.7(4) . . ?
C102 C107 C106 120.4(4) . . ?
N101 C108 C109 116.8(3) . . ?
C114 C109 C110 117.4(3) . . ?
C114 C109 C108 122.2(3) . . ?
C110 C109 C108 120.4(3) . . ?
C111 C110 C109 121.7(4) . . ?
C112 C111 C110 119.9(4) . . ?
C113 C112 C111 119.6(4) . . ?
C112 C113 C114 120.4(4) . . ?
C109 C114 C113 121.1(4) . . ?
N102 C115 C116 116.1(3) . . ?
C117 C116 C121 117.0(3) . . ?
C117 C116 C115 122.5(3) . . ?
C121 C116 C115 120.4(3) . . ?
C118 C117 C116 121.8(3) . . ?
C119 C118 C117 120.1(4) . . ?
C120 C119 C118 119.7(4) . . ?
C119 C120 C121 120.1(4) . . ?
C120 C121 C116 121.3(4) . . ?
N102 C122 C123 116.8(3) . . ?
C128 C123 C124 117.7(4) . . ?
C128 C123 C122 122.8(3) . . ?
C124 C123 C122 119.4(4) . . ?
C125 C124 C123 120.4(4) . . ?
C126 C125 C124 120.8(4) . . ?
C127 C126 C125 119.2(4) . . ?
C126 C127 C128 120.1(5) . . ?
C123 C128 C127 121.7(4) . . ?
N103 C129 C130 113.9(3) . . ?
C135 C130 C131 118.3(4) . . ?
C135 C130 C129 121.4(4) . . ?
C131 C130 C129 120.3(4) . . ?
C130 C131 C132 121.8(5) . . ?
C131 C132 C133 119.0(5) . . ?
C134 C133 C132 119.7(4) . . ?
C133 C134 C135 120.6(5) . . ?
C130 C135 C134 120.5(5) . . ?
N103 C136 C137 117.9(3) . . ?
C142 C137 C138 118.3(4) . . ?
C142 C137 C136 122.4(4) . . ?
C138 C137 C136 119.2(4) . . ?
C137 C138 C139 121.3(6) . . ?
C140 C139 C138 119.6(6) . . ?
C139 C140 C141 119.8(5) . . ?
C140 C141 C142 120.0(6) . . ?
C141 C142 C137 121.0(5) . . ?
N104 C143 C144 118.0(3) . . ?
C145 C144 C149 117.6(3) . . ?
C145 C144 C143 122.4(3) . . ?
C149 C144 C143 120.0(3) . . ?
C146 C145 C144 121.3(4) . . ?
C145 C146 C147 120.4(4) . . ?
C148 C147 C146 119.0(4) . . ?
C147 C148 C149 120.4(4) . . ?
C148 C149 C144 121.4(4) . . ?
N104 C150 C151 115.9(3) . . ?
C156 C151 C152 116.8(4) . . ?
C156 C151 C150 121.9(3) . . ?
C152 C151 C150 121.3(3) . . ?
C153 C152 C151 121.7(4) . . ?
C154 C153 C152 120.7(4) . . ?
C153 C154 C155 119.3(4) . . ?
C154 C155 C156 120.2(4) . . ?
C151 C156 C155 121.4(4) . . ?
N203 Mg21 O201 109.27(12) . . ?
N203 Mg21 N201 115.41(12) . . ?
O201 Mg21 N201 112.12(11) . . ?
N203 Mg21 N202 123.22(12) . . ?
O201 Mg21 N202 103.87(11) . . ?
N201 Mg21 N202 91.61(11) . . ?
O202 Mg22 N204 108.35(11) . . ?
O202 Mg22 N201 106.98(11) . . ?
N204 Mg22 N201 118.21(12) . . ?
O202 Mg22 N202 107.89(11) . . ?
N204 Mg22 N202 122.34(12) . . ?
N201 Mg22 N202 91.35(11) . . ?
O201 P201 N207 110.94(16) . . ?
O201 P201 N206 108.95(16) . . ?
N207 P201 N206 110.6(2) . . ?
O201 P201 N205 116.59(18) . . ?
N207 P201 N205 104.1(2) . . ?
N206 P201 N205 105.4(2) . . ?
O202 P202 N210 118.42(16) . . ?
O202 P202 N208 108.11(15) . . ?
N210 P202 N208 106.29(17) . . ?
O202 P202 N209 108.45(15) . . ?
N210 P202 N209 103.59(16) . . ?
N208 P202 N209 111.99(18) . . ?
P201 O201 Mg21 169.47(17) . . ?
P202 O202 Mg22 166.72(16) . . ?
C201 N201 C208 110.5(3) . . ?
C201 N201 Mg21 108.6(2) . . ?
C208 N201 Mg21 121.8(2) . . ?
C201 N201 Mg22 112.5(2) . . ?
C208 N201 Mg22 112.9(2) . . ?
Mg21 N201 Mg22 89.08(11) . . ?
C215 N202 C222 110.5(3) . . ?
C215 N202 Mg22 112.2(2) . . ?
C222 N202 Mg22 115.8(2) . . ?
C215 N202 Mg21 113.7(2) . . ?
C222 N202 Mg21 115.1(2) . . ?
Mg22 N202 Mg21 87.95(10) . . ?
C236 N203 C229 112.1(3) . . ?
C236 N203 Mg21 124.6(2) . . ?
C229 N203 Mg21 123.2(2) . . ?
C243 N204 C250 111.3(3) . . ?
C243 N204 Mg22 126.9(2) . . ?
C250 N204 Mg22 121.8(2) . . ?
C257 N205 C258 111.6(5) . . ?
C257 N205 P201 121.9(4) . . ?
C258 N205 P201 120.8(4) . . ?
C259 N206 C260 114.2(4) . . ?
C259 N206 P201 123.4(3) . . ?
C260 N206 P201 119.8(3) . . ?
C262 N207 C261 114.2(4) . . ?
C262 N207 P201 125.5(3) . . ?
C261 N207 P201 118.7(3) . . ?
C263 N208 C264 113.2(3) . . ?
C263 N208 P202 125.1(3) . . ?
C264 N208 P202 121.5(3) . . ?
C265 N209 C266 111.6(3) . . ?
C265 N209 P202 117.9(3) . . ?
C266 N209 P202 123.5(3) . . ?
C267 N210 C268 112.9(3) . . ?
C267 N210 P202 123.9(3) . . ?
C268 N210 P202 120.7(3) . . ?
N201 C201 C202 117.3(3) . . ?
C207 C202 C203 117.7(3) . . ?
C207 C202 C201 119.6(3) . . ?
C203 C202 C201 122.7(3) . . ?
C204 C203 C202 121.4(4) . . ?
C203 C204 C205 119.7(4) . . ?
C206 C205 C204 120.1(4) . . ?
C205 C206 C207 119.4(4) . . ?
C202 C207 C206 121.7(4) . . ?
N201 C208 C209 115.2(3) . . ?
C214 C209 C210 117.2(3) . . ?
C214 C209 C208 122.1(3) . . ?
C210 C209 C208 120.7(3) . . ?
C211 C210 C209 121.3(4) . . ?
C210 C211 C212 120.3(4) . . ?
C213 C212 C211 119.7(4) . . ?
C212 C213 C214 119.8(4) . . ?
C213 C214 C209 121.8(3) . . ?
N202 C215 C216 119.0(3) . . ?
C221 C216 C217 117.5(4) . . ?
C221 C216 C215 119.4(3) . . ?
C217 C216 C215 123.0(3) . . ?
C218 C217 C216 120.7(4) . . ?
C219 C218 C217 120.7(5) . . ?
C218 C219 C220 119.5(4) . . ?
C221 C220 C219 120.0(5) . . ?
C220 C221 C216 121.6(4) . . ?
N202 C222 C223 115.8(3) . . ?
C224 C223 C228 117.9(3) . . ?
C224 C223 C222 120.8(3) . . ?
C228 C223 C222 121.3(3) . . ?
C223 C224 C225 121.5(4) . . ?
C226 C225 C224 119.5(4) . . ?
C227 C226 C225 120.3(4) . . ?
C226 C227 C228 120.3(4) . . ?
C227 C228 C223 120.6(4) . . ?
N203 C229 C230 116.2(3) . . ?
C235 C230 C231 117.6(3) . . ?
C235 C230 C229 120.4(3) . . ?
C231 C230 C229 122.0(3) . . ?
C230 C231 C232 121.1(4) . . ?
C233 C232 C231 120.5(4) . . ?
C232 C233 C234 119.4(4) . . ?
C233 C234 C235 120.2(4) . . ?
C230 C235 C234 121.2(4) . . ?
N203 C236 C237 118.3(3) . . ?
C242 C237 C238 117.7(3) . . ?
C242 C237 C236 122.5(3) . . ?
C238 C237 C236 119.7(3) . . ?
C239 C238 C237 120.9(4) . . ?
C240 C239 C238 120.4(4) . . ?
C241 C240 C239 119.2(4) . . ?
C240 C241 C242 120.6(4) . . ?
C237 C242 C241 121.2(4) . . ?
N204 C243 C244 119.3(3) . . ?
C245 C244 C249 117.9(4) . . ?
C245 C244 C243 123.1(3) . . ?
C249 C244 C243 119.0(3) . . ?
C244 C245 C246 120.9(4) . . ?
C247 C246 C245 120.3(4) . . ?
C246 C247 C248 119.4(4) . . ?
C247 C248 C249 120.2(4) . . ?
C248 C249 C244 121.2(4) . . ?
N204 C250 C251 116.0(3) . . ?
C252 C251 C256 117.6(3) . . ?
C252 C251 C250 121.2(3) . . ?
C256 C251 C250 121.1(3) . . ?
C251 C252 C253 121.3(4) . . ?
C254 C253 C252 120.4(4) . . ?
C253 C254 C255 119.2(4) . . ?
C254 C255 C256 120.2(4) . . ?
C251 C256 C255 121.3(4) . . ?
O301 Mg31 N303 109.29(11) . . ?
O301 Mg31 N302 107.23(11) . . ?
N303 Mg31 N302 117.65(12) . . ?
O301 Mg31 N301 106.73(11) . . ?
N303 Mg31 N301 122.78(12) . . ?
N302 Mg31 N301 91.21(11) . . ?
O302 Mg32 N304 107.18(12) . . ?
O302 Mg32 N302 111.65(11) . . ?
N304 Mg32 N302 115.82(12) . . ?
O302 Mg32 N301 104.46(11) . . ?
N304 Mg32 N301 125.11(12) . . ?
N302 Mg32 N301 91.59(11) . . ?
O301 P301 N305 117.57(16) . . ?
O301 P301 N307 107.65(15) . . ?
N305 P301 N307 107.44(17) . . ?
O301 P301 N306 109.63(15) . . ?
N305 P301 N306 103.67(17) . . ?
N307 P301 N306 110.81(17) . . ?
O302 P302 N308 118.15(16) . . ?
O302 P302 N309 108.58(16) . . ?
N308 P302 N309 106.0(2) . . ?
O302 P302 N310 108.31(16) . . ?
N308 P302 N310 103.00(19) . . ?
N309 P302 N310 112.81(18) . . ?
P301 O301 Mg31 168.44(16) . . ?
P302 O302 Mg32 170.61(17) . . ?
C308 N301 C301 109.5(3) . . ?
C308 N301 Mg31 114.0(2) . . ?
C301 N301 Mg31 114.6(2) . . ?
C308 N301 Mg32 112.1(2) . . ?
C301 N301 Mg32 117.4(2) . . ?
Mg31 N301 Mg32 87.85(11) . . ?
C322 N302 C315 110.1(3) . . ?
C322 N302 Mg32 108.6(2) . . ?
C315 N302 Mg32 121.7(2) . . ?
C322 N302 Mg31 112.41(19) . . ?
C315 N302 Mg31 113.3(2) . . ?
Mg32 N302 Mg31 89.32(11) . . ?
C336 N303 C329 111.7(3) . . ?
C336 N303 Mg31 123.4(2) . . ?
C329 N303 Mg31 124.8(2) . . ?
C350 N304 C343 110.8(3) . . ?
C350 N304 Mg32 126.9(2) . . ?
C343 N304 Mg32 121.9(2) . . ?
C358 N305 C357 113.1(4) . . ?
C358 N305 P301 122.5(3) . . ?
C357 N305 P301 120.4(3) . . ?
C360 N306 C359 112.8(3) . . ?
C360 N306 P301 118.2(3) . . ?
C359 N306 P301 124.6(3) . . ?
C362 N307 C361 113.8(3) . . ?
C362 N307 P301 124.0(3) . . ?
C361 N307 P301 120.6(3) . . ?
C363 N308 C364 114.1(4) . . ?
C363 N308 P302 121.0(3) . . ?
C364 N308 P302 121.3(3) . . ?
C366 N309 C365 114.2(4) . . ?
C366 N309 P302 124.4(3) . . ?
C365 N309 P302 120.8(3) . . ?
C368 N310 C367 112.5(4) . . ?
C368 N310 P302 117.7(3) . . ?
C367 N310 P302 124.2(3) . . ?
N301 C301 C302 114.7(3) . . ?
C307 C302 C303 118.0(3) . . ?
C307 C302 C301 120.2(3) . . ?
C303 C302 C301 121.8(3) . . ?
C304 C303 C302 120.7(3) . . ?
C305 C304 C303 120.5(4) . . ?
C306 C305 C304 119.6(4) . . ?
C305 C306 C307 119.9(4) . . ?
C302 C307 C306 121.3(3) . . ?
N301 C308 C309 117.1(3) . . ?
C314 C309 C310 117.5(4) . . ?
C314 C309 C308 122.5(3) . . ?
C310 C309 C308 119.9(3) . . ?
C311 C310 C309 120.9(4) . . ?
C312 C311 C310 120.8(4) . . ?
C311 C312 C313 119.3(4) . . ?
C312 C313 C314 120.1(4) . . ?
C313 C314 C309 121.4(4) . . ?
N302 C315 C316 114.7(3) . . ?
C321 C316 C317 116.9(3) . . ?
C321 C316 C315 120.9(3) . . ?
C317 C316 C315 122.1(3) . . ?
C318 C317 C316 121.8(3) . . ?
C319 C318 C317 120.0(4) . . ?
C318 C319 C320 119.6(3) . . ?
C319 C320 C321 120.0(3) . . ?
C320 C321 C316 121.6(3) . . ?
N302 C322 C323 116.7(3) . . ?
C324 C323 C328 117.9(3) . . ?
C324 C323 C322 119.7(3) . . ?
C328 C323 C322 122.4(3) . . ?
C323 C324 C325 121.3(3) . . ?
C326 C325 C324 120.0(4) . . ?
C325 C326 C327 119.7(4) . . ?
C326 C327 C328 120.2(4) . . ?
C323 C328 C327 120.8(4) . . ?
N303 C329 C330 114.6(3) . . ?
C335 C330 C331 117.4(3) . . ?
C335 C330 C329 121.5(3) . . ?
C331 C330 C329 121.0(3) . . ?
C330 C331 C332 120.4(4) . . ?
C333 C332 C331 120.7(4) . . ?
C334 C333 C332 119.2(4) . . ?
C333 C334 C335 120.5(4) . . ?
C330 C335 C334 121.8(4) . . ?
N303 C336 C337 118.7(3) . . ?
C338 C337 C342 118.1(3) . . ?
C338 C337 C336 123.3(3) . . ?
C342 C337 C336 118.5(3) . . ?
C337 C338 C339 121.1(3) . . ?
C340 C339 C338 120.3(4) . . ?
C339 C340 C341 119.3(4) . . ?
C340 C341 C342 120.3(4) . . ?
C341 C342 C337 120.9(4) . . ?
N304 C343 C344 117.2(3) . . ?
C349 C344 C345 118.0(4) . . ?
C349 C344 C343 120.3(4) . . ?
C345 C344 C343 121.7(3) . . ?
C346 C345 C344 121.5(4) . . ?
C345 C346 C347 119.0(5) . . ?
C348 C347 C346 119.9(5) . . ?
C349 C348 C347 120.3(5) . . ?
C348 C349 C344 121.3(5) . . ?
N304 C350 C351 116.3(3) . . ?
C352 C351 C356 117.5(3) . . ?
C352 C351 C350 120.8(3) . . ?
C356 C351 C350 121.7(3) . . ?
C351 C352 C353 121.3(4) . . ?
C354 C353 C352 120.3(4) . . ?
C353 C354 C355 119.4(4) . . ?
C354 C355 C356 120.0(4) . . ?
C351 C356 C355 121.4(4) . . ?
C406 C401 C402 121.9(6) . . ?
C401 C402 C403 120.0(7) . . ?
C402 C403 C404 116.4(8) . . ?
C405 C404 C403 121.1(8) . . ?
C406 C405 C404 120.5(7) . . ?
C405 C406 C401 120.1(7) . . ?
C405 C406 C407 120.3(7) . . ?
C401 C406 C407 119.6(7) . . ?
C502 C501 C506 120.1 . . ?
C501 C502 C503 120.0 . . ?
C502 C503 C504 120.0 . . ?
C505 C504 C503 120.0 . . ?
C506 C505 C504 120.0 . . ?
C501 C506 C505 120.0 . . ?
C501 C506 C507 120.0 . . ?
C505 C506 C507 120.0 . . ?
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
Mg11 O101 1.999(2) . ?
Mg11 N103 2.009(3) . ?
Mg11 N101 2.137(3) . ?
Mg11 N102 2.142(3) . ?
Mg12 N104 1.990(3) . ?
Mg12 O102 1.994(2) . ?
Mg12 N101 2.122(3) . ?
Mg12 N102 2.147(3) . ?
P101 O101 1.492(2) . ?
P101 N105 1.628(3) . ?
P101 N107 1.636(3) . ?
P101 N106 1.638(3) . ?
P102 O102 1.490(2) . ?
P102 N110 1.627(3) . ?
P102 N109 1.633(3) . ?
P102 N108 1.640(3) . ?
N101 C101 1.477(4) . ?
N101 C108 1.480(4) . ?
N102 C122 1.474(4) . ?
N102 C115 1.484(4) . ?
N103 C136 1.444(5) . ?
N103 C129 1.465(4) . ?
N104 C143 1.453(4) . ?
N104 C150 1.460(4) . ?
N105 C157 1.460(5) . ?
N105 C158 1.468(5) . ?
N106 C159 1.461(5) . ?
N106 C160 1.464(5) . ?
N107 C162 1.461(5) . ?
N107 C161 1.470(5) . ?
N108 C163 1.454(5) . ?
N108 C164 1.477(5) . ?
N109 C165 1.426(5) . ?
N109 C166 1.466(5) . ?
N110 C167 1.460(5) . ?
N110 C168 1.466(5) . ?
C101 C102 1.518(5) . ?
C102 C107 1.382(5) . ?
C102 C103 1.388(5) . ?
C103 C104 1.384(5) . ?
C104 C105 1.370(7) . ?
C105 C106 1.370(7) . ?
C106 C107 1.396(6) . ?
C108 C109 1.520(5) . ?
C109 C114 1.387(5) . ?
C109 C110 1.388(5) . ?
C110 C111 1.384(6) . ?
C111 C112 1.383(6) . ?
C112 C113 1.364(6) . ?
C113 C114 1.396(5) . ?
C115 C116 1.510(5) . ?
C116 C117 1.388(5) . ?
C116 C121 1.392(5) . ?
C117 C118 1.379(5) . ?
C118 C119 1.375(5) . ?
C119 C120 1.372(6) . ?
C120 C121 1.388(5) . ?
C122 C123 1.523(5) . ?
C123 C128 1.382(5) . ?
C123 C124 1.393(5) . ?
C124 C125 1.393(6) . ?
C125 C126 1.375(7) . ?
C126 C127 1.373(7) . ?
C127 C128 1.387(5) . ?
C129 C130 1.521(5) . ?
C130 C135 1.372(5) . ?
C130 C131 1.376(6) . ?
C131 C132 1.379(6) . ?
C132 C133 1.393(8) . ?
C133 C134 1.354(8) . ?
C134 C135 1.395(6) . ?
C136 C137 1.526(5) . ?
C137 C142 1.386(6) . ?
C137 C138 1.387(6) . ?
C138 C139 1.388(7) . ?
C139 C140 1.384(10) . ?
C140 C141 1.386(10) . ?
C141 C142 1.387(6) . ?
C143 C144 1.519(5) . ?
C144 C145 1.383(5) . ?
C144 C149 1.389(5) . ?
C145 C146 1.379(5) . ?
C146 C147 1.385(6) . ?
C147 C148 1.376(6) . ?
C148 C149 1.378(5) . ?
C150 C151 1.517(5) . ?
C151 C156 1.375(5) . ?
C151 C152 1.378(5) . ?
C152 C153 1.378(6) . ?
C153 C154 1.352(7) . ?
C154 C155 1.361(7) . ?
C155 C156 1.391(6) . ?
Mg21 N203 1.992(3) . ?
Mg21 O201 1.996(2) . ?
Mg21 N201 2.116(3) . ?
Mg21 N202 2.147(3) . ?
Mg22 O202 1.991(2) . ?
Mg22 N204 2.006(3) . ?
Mg22 N201 2.130(3) . ?
Mg22 N202 2.142(3) . ?
P201 O201 1.490(2) . ?
P201 N207 1.604(4) . ?
P201 N206 1.628(3) . ?
P201 N205 1.638(4) . ?
P202 O202 1.492(2) . ?
P202 N210 1.628(3) . ?
P202 N208 1.630(3) . ?
P202 N209 1.643(3) . ?
N201 C201 1.477(4) . ?
N201 C208 1.487(4) . ?
N202 C215 1.471(4) . ?
N202 C222 1.487(4) . ?
N203 C236 1.448(4) . ?
N203 C229 1.457(4) . ?
N204 C243 1.448(4) . ?
N204 C250 1.462(4) . ?
N205 C257 1.425(6) . ?
N205 C258 1.497(6) . ?
N206 C259 1.445(5) . ?
N206 C260 1.482(5) . ?
N207 C262 1.480(6) . ?
N207 C261 1.486(6) . ?
N208 C263 1.451(5) . ?
N208 C264 1.463(5) . ?
N209 C265 1.463(5) . ?
N209 C266 1.470(5) . ?
N210 C267 1.458(5) . ?
N210 C268 1.479(5) . ?
C201 C202 1.513(5) . ?
C202 C207 1.382(5) . ?
C202 C203 1.386(5) . ?
C203 C204 1.380(5) . ?
C204 C205 1.380(6) . ?
C205 C206 1.375(6) . ?
C206 C207 1.384(5) . ?
C208 C209 1.511(5) . ?
C209 C214 1.390(5) . ?
C209 C210 1.392(5) . ?
C210 C211 1.377(5) . ?
C211 C212 1.379(6) . ?
C212 C213 1.374(5) . ?
C213 C214 1.381(5) . ?
C215 C216 1.517(5) . ?
C216 C221 1.383(5) . ?
C216 C217 1.394(5) . ?
C217 C218 1.391(5) . ?
C218 C219 1.360(7) . ?
C219 C220 1.382(7) . ?
C220 C221 1.382(6) . ?
C222 C223 1.512(5) . ?
C223 C224 1.383(5) . ?
C223 C228 1.390(5) . ?
C224 C225 1.386(5) . ?
C225 C226 1.372(6) . ?
C226 C227 1.367(6) . ?
C227 C228 1.388(5) . ?
C229 C230 1.525(5) . ?
C230 C235 1.372(5) . ?
C230 C231 1.376(5) . ?
C231 C232 1.389(6) . ?
C232 C233 1.357(6) . ?
C233 C234 1.361(7) . ?
C234 C235 1.394(6) . ?
C236 C237 1.527(5) . ?
C237 C242 1.385(5) . ?
C237 C238 1.395(5) . ?
C238 C239 1.392(6) . ?
C239 C240 1.378(6) . ?
C240 C241 1.377(6) . ?
C241 C242 1.388(5) . ?
C243 C244 1.533(5) . ?
C244 C245 1.389(5) . ?
C244 C249 1.391(5) . ?
C245 C246 1.390(5) . ?
C246 C247 1.378(6) . ?
C247 C248 1.381(7) . ?
C248 C249 1.383(6) . ?
C250 C251 1.519(5) . ?
C251 C252 1.384(5) . ?
C251 C256 1.385(5) . ?
C252 C253 1.387(5) . ?
C253 C254 1.373(6) . ?
C254 C255 1.379(6) . ?
C255 C256 1.386(5) . ?
Mg31 O301 1.978(2) . ?
Mg31 N303 2.006(3) . ?
Mg31 N302 2.133(3) . ?
Mg31 N301 2.145(3) . ?
Mg32 O302 1.972(3) . ?
Mg32 N304 1.991(3) . ?
Mg32 N302 2.109(3) . ?
Mg32 N301 2.154(3) . ?
P301 O301 1.490(2) . ?
P301 N305 1.630(3) . ?
P301 N307 1.638(3) . ?
P301 N306 1.640(3) . ?
P302 O302 1.495(3) . ?
P302 N308 1.623(4) . ?
P302 N309 1.624(3) . ?
P302 N310 1.637(3) . ?
N301 C308 1.474(4) . ?
N301 C301 1.489(4) . ?
N302 C322 1.479(4) . ?
N302 C315 1.481(4) . ?
N303 C336 1.443(4) . ?
N303 C329 1.465(4) . ?
N304 C350 1.453(4) . ?
N304 C343 1.454(5) . ?
N305 C358 1.470(5) . ?
N305 C357 1.472(5) . ?
N306 C360 1.463(5) . ?
N306 C359 1.477(5) . ?
N307 C362 1.455(5) . ?
N307 C361 1.463(5) . ?
N308 C363 1.458(6) . ?
N308 C364 1.467(6) . ?
N309 C366 1.432(6) . ?
N309 C365 1.463(6) . ?
N310 C368 1.462(6) . ?
N310 C367 1.464(5) . ?
C301 C302 1.520(5) . ?
C302 C307 1.385(5) . ?
C302 C303 1.391(5) . ?
C303 C304 1.383(5) . ?
C304 C305 1.378(5) . ?
C305 C306 1.375(5) . ?
C306 C307 1.388(5) . ?
C308 C309 1.522(5) . ?
C309 C314 1.387(5) . ?
C309 C310 1.391(5) . ?
C310 C311 1.375(6) . ?
C311 C312 1.371(7) . ?
C312 C313 1.376(6) . ?
C313 C314 1.381(5) . ?
C315 C316 1.511(5) . ?
C316 C321 1.389(5) . ?
C316 C317 1.393(5) . ?
C317 C318 1.375(5) . ?
C318 C319 1.375(5) . ?
C319 C320 1.377(5) . ?
C320 C321 1.380(5) . ?
C322 C323 1.521(5) . ?
C323 C324 1.384(5) . ?
C323 C328 1.386(5) . ?
C324 C325 1.386(5) . ?
C325 C326 1.372(5) . ?
C326 C327 1.373(6) . ?
C327 C328 1.393(5) . ?
C329 C330 1.516(5) . ?
C330 C335 1.380(5) . ?
C330 C331 1.387(5) . ?
C331 C332 1.399(6) . ?
C332 C333 1.369(7) . ?
C333 C334 1.362(7) . ?
C334 C335 1.384(5) . ?
C336 C337 1.532(5) . ?
C337 C338 1.383(5) . ?
C337 C342 1.396(5) . ?
C338 C339 1.392(5) . ?
C339 C340 1.382(5) . ?
C340 C341 1.385(6) . ?
C341 C342 1.386(5) . ?
C343 C344 1.512(5) . ?
C344 C349 1.377(5) . ?
C344 C345 1.391(5) . ?
C345 C346 1.380(6) . ?
C346 C347 1.383(7) . ?
C347 C348 1.379(7) . ?
C348 C349 1.366(7) . ?
C350 C351 1.528(5) . ?
C351 C352 1.377(5) . ?
C351 C356 1.382(5) . ?
C352 C353 1.388(5) . ?
C353 C354 1.368(6) . ?
C354 C355 1.370(6) . ?
C355 C356 1.390(5) . ?
C401 C406 1.360(7) . ?
C401 C402 1.376(8) . ?
C402 C403 1.402(10) . ?
C403 C404 1.419(11) . ?
C404 C405 1.381(11) . ?
C405 C406 1.337(8) . ?
C406 C407 1.541(9) . ?
C501 C502 1.3895 . ?
C501 C506 1.3896 . ?
C502 C503 1.3902 . ?
C503 C504 1.3902 . ?
C504 C505 1.3900 . ?
C505 C506 1.3897 . ?
C506 C507 1.5003 . ?
