#------------------------------------------------------------------------------
#$Date: 2019-12-11 11:51:42 +0200 (Wed, 11 Dec 2019) $
#$Revision: 244990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556498.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_1556498
loop_
_publ_author_name
'Sindlinger, C.P.'
'Lawrence, S.R.'
'Cordes, D.B.'
'Slawin, A.M.Z.'
'Stasch, A.'
_publ_section_title
;
 Methanediide Formation via Hydrogen Elimination in Magnesium versus
 Aluminium Hydride Complexes of a Sterically Demanding
 Bis(iminophosphoranyl)methanediide
;
_journal_name_full               Inorganics
_journal_page_first              29
_journal_paper_doi               10.3390/inorganics5020029
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C114 H140 Mg2 N4 O4 P4'
_chemical_formula_weight         1802.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                100.84(3)
_cell_angle_beta                 100.81(3)
_cell_angle_gamma                100.62(3)
_cell_formula_units_Z            2
_cell_length_a                   13.510(3)
_cell_length_b                   14.400(3)
_cell_length_c                   29.430(6)
_cell_measurement_reflns_used    42136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.131
_cell_measurement_theta_min      1.479
_cell_volume                     5379(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            84669
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_min         1.479
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         23560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2280
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14069
_reflns_number_total             23560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cmpd2---.cif
_cod_data_source_block           compound_2---
_cod_database_code               1556498
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.996
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.13072(6) 0.32335(6) 0.19834(2) 0.03574(18) Uani 1 1 d . . . . .
Mg1 Mg 0.28425(8) 0.32025(8) 0.27441(3) 0.0375(2) Uani 1 1 d . . . . .
N1 N 0.14504(19) 0.35367(19) 0.25610(8) 0.0366(6) Uani 1 1 d . . . . .
C1 C 0.2482(2) 0.2946(2) 0.19387(10) 0.0366(6) Uani 1 1 d . . . . .
P2 P 0.29442(6) 0.28262(6) 0.14325(2) 0.03424(18) Uani 1 1 d . . . . .
Mg2 Mg 0.34051(8) 0.17413(7) 0.20972(3) 0.0368(2) Uani 1 1 d . . . . .
N2 N 0.37189(19) 0.20845(18) 0.14939(8) 0.0360(5) Uani 1 1 d . . . . .
C2 C 0.3595(2) 0.1874(2) 0.28956(10) 0.0391(7) Uani 1 1 d . . . . .
P3 P 0.33285(7) 0.06227(6) 0.27693(3) 0.03958(19) Uani 1 1 d . . . . .
N3 N 0.3241(2) 0.03726(18) 0.21967(8) 0.0397(6) Uani 1 1 d . . . . .
P4 P 0.40701(7) 0.26204(6) 0.34547(3) 0.0400(2) Uani 1 1 d . . . . .
N4 N 0.3773(2) 0.3649(2) 0.34051(8) 0.0432(6) Uani 1 1 d . . . . .
C4 C 0.0232(3) 0.1336(3) 0.18426(12) 0.0478(8) Uani 1 1 d . . . . .
H4 H 0.0835 0.1298 0.2057 0.057 Uiso 1 1 calc R U . . .
C5 C -0.0576(3) 0.0519(3) 0.16765(14) 0.0600(10) Uani 1 1 d . . . . .
H5 H -0.0530 -0.0059 0.1782 0.072 Uiso 1 1 calc R U . . .
C6 C -0.1447(3) 0.0557(3) 0.13552(17) 0.0687(12) Uani 1 1 d . . . . .
H6 H -0.2011 0.0007 0.1241 0.082 Uiso 1 1 calc R U . . .
C7 C -0.1491(3) 0.1382(3) 0.12036(15) 0.0678(12) Uani 1 1 d . . . . .
H7 H -0.2086 0.1398 0.0977 0.081 Uiso 1 1 calc R U . . .
C8 C -0.0686(3) 0.2208(3) 0.13709(13) 0.0587(10) Uani 1 1 d . . . . .
H8 H -0.0734 0.2776 0.1256 0.070 Uiso 1 1 calc R U . . .
C9 C 0.0846(3) 0.4161(2) 0.17069(10) 0.0415(7) Uani 1 1 d . . . . .
C10 C 0.1309(3) 0.4587(2) 0.13946(10) 0.0433(7) Uani 1 1 d . . . . .
H10 H 0.1944 0.4449 0.1341 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0877(3) 0.5211(3) 0.11561(12) 0.0479(8) Uani 1 1 d . . . . .
H11 H 0.1207 0.5485 0.0938 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0036(3) 0.5431(3) 0.12370(12) 0.0533(9) Uani 1 1 d . . . . .
H12 H -0.0342 0.5853 0.1072 0.064 Uiso 1 1 calc R U . . .
C13 C -0.0502(3) 0.5041(3) 0.15561(12) 0.0494(8) Uani 1 1 d . . . . .
H13 H -0.1121 0.5208 0.1617 0.059 Uiso 1 1 calc R U . . .
C14 C -0.0080(3) 0.4408(3) 0.17895(11) 0.0451(8) Uani 1 1 d . . . . .
H14 H -0.0414 0.4138 0.2007 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1886(2) 0.2370(2) 0.09002(9) 0.0383(7) Uani 1 1 d . . . . .
C16 C 0.1238(2) 0.1480(2) 0.08705(10) 0.0415(7) Uani 1 1 d . . . . .
H16 H 0.1388 0.1135 0.1111 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0372(3) 0.1083(3) 0.04959(11) 0.0510(9) Uani 1 1 d . . . . .
H17 H -0.0072 0.0480 0.0484 0.061 Uiso 1 1 calc R U . . .
C18 C 0.0167(3) 0.1580(3) 0.01414(11) 0.0550(9) Uani 1 1 d . . . . .
H18 H -0.0408 0.1306 -0.0121 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0796(3) 0.2473(3) 0.01662(11) 0.0573(10) Uani 1 1 d . . . . .
H19 H 0.0638 0.2817 -0.0073 0.069 Uiso 1 1 calc R U . . .
C20 C 0.1664(3) 0.2870(3) 0.05447(10) 0.0434(7) Uani 1 1 d . . . . .
H20 H 0.2101 0.3478 0.0559 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3682(2) 0.3931(2) 0.13279(10) 0.0395(7) Uani 1 1 d . . . . .
C22 C 0.4109(3) 0.3929(3) 0.09298(12) 0.0465(8) Uani 1 1 d . . . . .
H22 H 0.3975 0.3346 0.0692 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4722(3) 0.4764(3) 0.08791(14) 0.0549(9) Uani 1 1 d . . . . .
H23 H 0.4994 0.4752 0.0603 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4946(3) 0.5616(3) 0.12228(15) 0.0577(9) Uani 1 1 d . . . . .
H24 H 0.5382 0.6182 0.1187 0.069 Uiso 1 1 calc R U . . .
C25 C 0.4528(3) 0.5642(3) 0.16218(14) 0.0539(9) Uani 1 1 d . . . . .
H25 H 0.4668 0.6230 0.1857 0.065 Uiso 1 1 calc R U . . .
C26 C 0.3906(3) 0.4804(2) 0.16759(11) 0.0428(7) Uani 1 1 d . . . . .
H26 H 0.3630 0.4821 0.1951 0.051 Uiso 1 1 calc R U . . .
C27 C 0.2124(3) 0.0083(2) 0.29260(11) 0.0447(7) Uani 1 1 d . . . . .
C28 C 0.1251(3) 0.0438(3) 0.27954(12) 0.0531(9) Uani 1 1 d . . . . .
H28 H 0.1303 0.0962 0.2641 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0311(3) 0.0053(3) 0.28826(15) 0.0647(11) Uani 1 1 d . . . . .
H29 H -0.0274 0.0305 0.2784 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0222(3) -0.0690(4) 0.31102(16) 0.0700(12) Uani 1 1 d . . . . .
H30 H -0.0431 -0.0965 0.3162 0.084 Uiso 1 1 calc R U . . .
C31 C 0.1066(4) -0.1039(3) 0.32631(16) 0.0688(11) Uani 1 1 d . . . . .
H31 H 0.1006 -0.1541 0.3431 0.083 Uiso 1 1 calc R U . . .
C32 C 0.2021(3) -0.0656(3) 0.31727(14) 0.0571(9) Uani 1 1 d . . . . .
H32 H 0.2606 -0.0902 0.3280 0.069 Uiso 1 1 calc R U . . .
C33 C 0.4172(3) -0.0049(3) 0.30592(12) 0.0464(8) Uani 1 1 d . . . . .
C34 C 0.4917(3) 0.0332(3) 0.34778(13) 0.0593(10) Uani 1 1 d . . . . .
H34 H 0.5052 0.1008 0.3615 0.071 Uiso 1 1 calc R U . . .
C35 C 0.5475(4) -0.0235(4) 0.37052(17) 0.0752(13) Uani 1 1 d . . . . .
H35 H 0.5962 0.0052 0.3999 0.090 Uiso 1 1 calc R U . . .
C36 C 0.5328(4) -0.1211(4) 0.35076(18) 0.0756(13) Uani 1 1 d . . . . .
H36 H 0.5713 -0.1600 0.3661 0.091 Uiso 1 1 calc R U . . .
C37 C 0.4609(3) -0.1616(3) 0.30807(16) 0.0603(10) Uani 1 1 d . . . . .
H37 H 0.4522 -0.2282 0.2934 0.072 Uiso 1 1 calc R U . . .
C38 C 0.4016(3) -0.1060(3) 0.28652(13) 0.0513(8) Uani 1 1 d . . . . .
H38 H 0.3497 -0.1360 0.2583 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3517(3) 0.2094(2) 0.38921(10) 0.0449(8) Uani 1 1 d . . . . .
C40 C 0.2437(3) 0.1900(3) 0.38159(11) 0.0485(8) Uani 1 1 d . . . . .
H40 H 0.2047 0.2071 0.3553 0.058 Uiso 1 1 calc R U . . .
C41 C 0.1923(3) 0.1463(3) 0.41165(12) 0.0575(9) Uani 1 1 d . . . . .
H41 H 0.1190 0.1351 0.4061 0.069 Uiso 1 1 calc R U . . .
C42 C 0.2477(3) 0.1193(3) 0.44961(14) 0.0621(10) Uani 1 1 d . . . . .
H42 H 0.2127 0.0882 0.4698 0.074 Uiso 1 1 calc R U . . .
C43 C 0.3542(4) 0.1378(3) 0.45790(13) 0.0627(10) Uani 1 1 d . . . . .
H43 H 0.3926 0.1202 0.4842 0.075 Uiso 1 1 calc R U . . .
C44 C 0.4055(3) 0.1816(3) 0.42839(12) 0.0546(9) Uani 1 1 d . . . . .
H44 H 0.4789 0.1933 0.4346 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5462(3) 0.2856(3) 0.36981(11) 0.0447(8) Uani 1 1 d . . . . .
C46 C 0.5929(3) 0.3437(3) 0.41565(11) 0.0481(8) Uani 1 1 d . . . . .
H46 H 0.5518 0.3733 0.4342 0.058 Uiso 1 1 calc R U . . .
C47 C 0.6978(3) 0.3581(3) 0.43393(12) 0.0530(9) Uani 1 1 d . . . . .
H47 H 0.7284 0.3981 0.4648 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7588(3) 0.3146(3) 0.40758(13) 0.0600(10) Uani 1 1 d . . . . .
H48 H 0.8306 0.3231 0.4206 0.072 Uiso 1 1 calc R U . . .
C49 C 0.7141(3) 0.2589(3) 0.36208(12) 0.0543(9) Uani 1 1 d . . . . .
H49 H 0.7559 0.2299 0.3437 0.065 Uiso 1 1 calc R U . . .
C50 C 0.6088(3) 0.2448(3) 0.34309(11) 0.0491(8) Uani 1 1 d . . . . .
H50 H 0.5794 0.2072 0.3116 0.059 Uiso 1 1 calc R U . . .
C51 C 0.0850(3) 0.4112(3) 0.27903(10) 0.0427(7) Uani 1 1 d . . . . .
C52 C 0.0008(3) 0.3674(3) 0.29537(11) 0.0471(8) Uani 1 1 d . . . . .
C53 C -0.0590(3) 0.4259(3) 0.31547(13) 0.0591(10) Uani 1 1 d . . . . .
H53 H -0.1165 0.3967 0.3263 0.071 Uiso 1 1 calc R U . . .
C54 C -0.0365(4) 0.5251(4) 0.31997(14) 0.0674(12) Uani 1 1 d . . . . .
H54 H -0.0795 0.5634 0.3326 0.081 Uiso 1 1 calc R U . . .
C55 C 0.0478(3) 0.5672(3) 0.30620(13) 0.0593(10) Uani 1 1 d . . . . .
H55 H 0.0647 0.6359 0.3109 0.071 Uiso 1 1 calc R U . . .
C56 C 0.1109(3) 0.5134(3) 0.28530(11) 0.0481(8) Uani 1 1 d . . . . .
C57 C -0.0234(3) 0.2600(3) 0.29448(12) 0.0493(8) Uani 1 1 d . . . . .
H57 H 0.0287 0.2307 0.2804 0.059 Uiso 1 1 calc R U . . .
C58 C -0.0127(3) 0.2447(3) 0.34482(13) 0.0562(9) Uani 1 1 d . . . . .
H58A H 0.0585 0.2734 0.3631 0.084 Uiso 1 1 calc R U . . .
H58B H -0.0291 0.1749 0.3437 0.084 Uiso 1 1 calc R U . . .
H58C H -0.0605 0.2757 0.3601 0.084 Uiso 1 1 calc R U . . .
C59 C -0.1306(3) 0.2086(3) 0.26344(13) 0.0587(10) Uani 1 1 d . . . . .
H59A H -0.1833 0.2360 0.2765 0.088 Uiso 1 1 calc R U . . .
H59B H -0.1428 0.1391 0.2628 0.088 Uiso 1 1 calc R U . . .
H59C H -0.1344 0.2177 0.2310 0.088 Uiso 1 1 calc R U . . .
C60 C 0.2082(3) 0.5675(3) 0.27465(12) 0.0525(9) Uani 1 1 d . . . . .
H60 H 0.2350 0.5188 0.2542 0.063 Uiso 1 1 calc R U . . .
C61 C 0.2913(4) 0.6108(3) 0.32045(14) 0.0683(11) Uani 1 1 d . . . . .
H61A H 0.2702 0.6631 0.3401 0.102 Uiso 1 1 calc R U . . .
H61B H 0.3568 0.6369 0.3127 0.102 Uiso 1 1 calc R U . . .
H61C H 0.3003 0.5602 0.3379 0.102 Uiso 1 1 calc R U . . .
C62 C 0.1911(4) 0.6468(3) 0.24749(13) 0.0610(10) Uani 1 1 d . . . . .
H62A H 0.1329 0.6198 0.2198 0.092 Uiso 1 1 calc R U . . .
H62B H 0.2537 0.6700 0.2369 0.092 Uiso 1 1 calc R U . . .
H62C H 0.1756 0.7009 0.2685 0.092 Uiso 1 1 calc R U . . .
C63 C 0.4457(2) 0.1973(2) 0.12082(10) 0.0391(7) Uani 1 1 d . . . . .
C64 C 0.4200(2) 0.1241(2) 0.07805(10) 0.0404(7) Uani 1 1 d . . . . .
C65 C 0.4945(3) 0.1175(3) 0.05105(11) 0.0484(8) Uani 1 1 d . . . . .
H65 H 0.4775 0.0699 0.0220 0.058 Uiso 1 1 calc R U . . .
C66 C 0.5910(3) 0.1777(3) 0.06538(12) 0.0551(9) Uani 1 1 d . . . . .
H66 H 0.6397 0.1725 0.0461 0.066 Uiso 1 1 calc R U . . .
C67 C 0.6174(3) 0.2461(3) 0.10801(12) 0.0506(8) Uani 1 1 d . . . . .
H67 H 0.6853 0.2863 0.1183 0.061 Uiso 1 1 calc R U . . .
C68 C 0.5462(2) 0.2571(2) 0.13613(11) 0.0405(7) Uani 1 1 d . . . . .
C69 C 0.3182(3) 0.0493(2) 0.06081(10) 0.0446(8) Uani 1 1 d . . . . .
H69 H 0.2739 0.0644 0.0836 0.054 Uiso 1 1 calc R U . . .
C70 C 0.3340(3) -0.0534(3) 0.06068(13) 0.0560(9) Uani 1 1 d . . . . .
H70A H 0.3798 -0.0691 0.0397 0.084 Uiso 1 1 calc R U . . .
H70B H 0.2670 -0.1000 0.0493 0.084 Uiso 1 1 calc R U . . .
H70C H 0.3652 -0.0567 0.0930 0.084 Uiso 1 1 calc R U . . .
C71 C 0.2595(3) 0.0536(3) 0.01127(11) 0.0533(9) Uani 1 1 d . . . . .
H71A H 0.2489 0.1193 0.0120 0.080 Uiso 1 1 calc R U . . .
H71B H 0.1923 0.0073 0.0024 0.080 Uiso 1 1 calc R U . . .
H71C H 0.3001 0.0369 -0.0121 0.080 Uiso 1 1 calc R U . . .
C72 C 0.5802(3) 0.3310(2) 0.18381(11) 0.0432(7) Uani 1 1 d . . . . .
H72 H 0.5189 0.3568 0.1900 0.052 Uiso 1 1 calc R U . . .
C73 C 0.6140(3) 0.2796(3) 0.22370(12) 0.0548(9) Uani 1 1 d . . . . .
H73A H 0.5585 0.2239 0.2222 0.082 Uiso 1 1 calc R U . . .
H73B H 0.6284 0.3252 0.2547 0.082 Uiso 1 1 calc R U . . .
H73C H 0.6766 0.2571 0.2196 0.082 Uiso 1 1 calc R U . . .
C74 C 0.6670(3) 0.4172(3) 0.18583(14) 0.0580(9) Uani 1 1 d . . . . .
H74A H 0.7277 0.3937 0.1793 0.087 Uiso 1 1 calc R U . . .
H74B H 0.6853 0.4607 0.2175 0.087 Uiso 1 1 calc R U . . .
H74C H 0.6437 0.4525 0.1620 0.087 Uiso 1 1 calc R U . . .
C75 C 0.3311(3) -0.0535(2) 0.19228(10) 0.0423(7) Uani 1 1 d . . . . .
C76 C 0.2409(3) -0.1245(2) 0.16784(11) 0.0444(7) Uani 1 1 d . . . . .
C77 C 0.2506(3) -0.2151(3) 0.14395(12) 0.0531(9) Uani 1 1 d . . . . .
H77 H 0.1900 -0.2637 0.1279 0.064 Uiso 1 1 calc R U . . .
C78 C 0.3466(3) -0.2352(3) 0.14325(13) 0.0585(10) Uani 1 1 d . . . . .
H78 H 0.3516 -0.2978 0.1279 0.070 Uiso 1 1 calc R U . . .
C79 C 0.4351(3) -0.1638(3) 0.16490(13) 0.0550(9) Uani 1 1 d . . . . .
H79 H 0.5007 -0.1776 0.1634 0.066 Uiso 1 1 calc R U . . .
C80 C 0.4306(3) -0.0714(3) 0.18899(12) 0.0467(8) Uani 1 1 d . . . . .
C81 C 0.1335(3) -0.1067(3) 0.16517(11) 0.0494(8) Uani 1 1 d . . . . .
H81 H 0.1405 -0.0392 0.1838 0.059 Uiso 1 1 calc R U . . .
C82 C 0.0811(3) -0.1126(3) 0.11315(12) 0.0579(10) Uani 1 1 d . . . . .
H82A H 0.1236 -0.0652 0.1006 0.087 Uiso 1 1 calc R U . . .
H82B H 0.0125 -0.0983 0.1117 0.087 Uiso 1 1 calc R U . . .
H82C H 0.0737 -0.1781 0.0940 0.087 Uiso 1 1 calc R U . . .
C83 C 0.0670(3) -0.1764(3) 0.18631(14) 0.0569(9) Uani 1 1 d . . . . .
H83A H 0.0563 -0.2429 0.1677 0.085 Uiso 1 1 calc R U . . .
H83B H -0.0001 -0.1593 0.1857 0.085 Uiso 1 1 calc R U . . .
H83C H 0.1019 -0.1720 0.2192 0.085 Uiso 1 1 calc R U . . .
C84 C 0.5312(3) 0.0049(3) 0.20847(14) 0.0566(9) Uani 1 1 d . . . . .
H84 H 0.5157 0.0653 0.2258 0.068 Uiso 1 1 calc R U . . .
C85 C 0.5805(3) 0.0292(3) 0.16849(16) 0.0648(10) Uani 1 1 d . . . . .
H85A H 0.5978 -0.0289 0.1516 0.097 Uiso 1 1 calc R U . . .
H85B H 0.6437 0.0804 0.1818 0.097 Uiso 1 1 calc R U . . .
H85C H 0.5318 0.0516 0.1463 0.097 Uiso 1 1 calc R U . . .
C86 C 0.6151(4) -0.0260(4) 0.24328(17) 0.0755(12) Uani 1 1 d . . . . .
H86A H 0.6339 -0.0832 0.2264 0.113 Uiso 1 1 calc R U . . .
H86B H 0.5873 -0.0416 0.2701 0.113 Uiso 1 1 calc R U . . .
H86C H 0.6766 0.0275 0.2552 0.113 Uiso 1 1 calc R U . . .
C87 C 0.4253(3) 0.4558(2) 0.37376(10) 0.0432(8) Uani 1 1 d . . . . .
C88 C 0.3810(3) 0.4900(3) 0.41208(11) 0.0530(9) Uani 1 1 d . . . . .
C89 C 0.4292(4) 0.5804(3) 0.44237(12) 0.0644(11) Uani 1 1 d . . . . .
H89 H 0.4003 0.6039 0.4681 0.077 Uiso 1 1 calc R U . . .
C90 C 0.5165(4) 0.6358(3) 0.43608(13) 0.0717(13) Uani 1 1 d . . . . .
H90 H 0.5479 0.6967 0.4576 0.086 Uiso 1 1 calc R U . . .
C91 C 0.5603(4) 0.6042(3) 0.39844(13) 0.0637(11) Uani 1 1 d . . . . .
H91 H 0.6204 0.6439 0.3939 0.076 Uiso 1 1 calc R U . . .
C92 C 0.5153(3) 0.5133(3) 0.36722(11) 0.0527(9) Uani 1 1 d . . . . .
C93 C 0.2825(3) 0.4355(3) 0.41992(11) 0.0586(10) Uani 1 1 d . . . . .
H93 H 0.2569 0.3757 0.3936 0.070 Uiso 1 1 calc R U . . .
C94 C 0.1965(3) 0.4919(3) 0.41823(13) 0.0653(11) Uani 1 1 d . . . . .
H94A H 0.2191 0.5514 0.4435 0.098 Uiso 1 1 calc R U . . .
H94B H 0.1339 0.4516 0.4228 0.098 Uiso 1 1 calc R U . . .
H94C H 0.1815 0.5088 0.3873 0.098 Uiso 1 1 calc R U . . .
C95 C 0.3019(4) 0.4020(3) 0.46705(12) 0.0727(13) Uani 1 1 d . . . . .
H95A H 0.3560 0.3650 0.4674 0.109 Uiso 1 1 calc R U . . .
H95B H 0.2379 0.3609 0.4698 0.109 Uiso 1 1 calc R U . . .
H95C H 0.3242 0.4589 0.4938 0.109 Uiso 1 1 calc R U . . .
C96 C 0.5620(3) 0.4849(3) 0.32474(12) 0.0520(9) Uani 1 1 d . . . . .
H96 H 0.5362 0.4132 0.3121 0.062 Uiso 1 1 calc R U . . .
C97 C 0.5222(4) 0.5331(4) 0.28566(14) 0.0720(12) Uani 1 1 d . . . . .
H97A H 0.4464 0.5153 0.2772 0.108 Uiso 1 1 calc R U . . .
H97B H 0.5488 0.5115 0.2577 0.108 Uiso 1 1 calc R U . . .
H97C H 0.5458 0.6038 0.2969 0.108 Uiso 1 1 calc R U . . .
C98 C 0.6793(3) 0.5057(3) 0.33717(14) 0.0620(10) Uani 1 1 d . . . . .
H98A H 0.7074 0.5760 0.3455 0.093 Uiso 1 1 calc R U . . .
H98B H 0.7036 0.4762 0.3098 0.093 Uiso 1 1 calc R U . . .
H98C H 0.7027 0.4782 0.3642 0.093 Uiso 1 1 calc R U . . .
C3 C 0.0196(2) 0.2201(3) 0.17095(10) 0.0419(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 P1 C1 101.55(13) . .
N1 P1 C9 110.47(13) . .
C1 P1 C9 121.83(16) . .
N1 P1 C3 111.12(15) . .
C1 P1 C3 112.83(14) . .
C9 P1 C3 99.26(15) . .
N1 P1 Mg1 46.65(9) . .
C1 P1 Mg1 55.08(10) . .
C9 P1 Mg1 136.57(11) . .
C3 P1 Mg1 122.50(12) . .
N4 Mg1 N1 123.95(11) . .
N4 Mg1 C1 154.79(13) . .
N1 Mg1 C1 74.60(10) . .
N4 Mg1 C2 73.14(11) . .
N1 Mg1 C2 141.36(12) . .
C1 Mg1 C2 103.55(11) . .
N4 Mg1 P1 157.28(9) . .
N1 Mg1 P1 35.98(7) . .
C1 Mg1 P1 38.73(8) . .
C2 Mg1 P1 128.60(8) . .
N4 Mg1 P4 35.53(8) . .
N1 Mg1 P4 142.40(9) . .
C1 Mg1 P4 138.45(9) . .
C2 Mg1 P4 37.97(7) . .
P1 Mg1 P4 163.45(5) . .
N4 Mg1 Mg2 115.81(9) . .
N1 Mg1 Mg2 119.28(8) . .
C1 Mg1 Mg2 53.58(8) . .
C2 Mg1 Mg2 50.33(7) . .
P1 Mg1 Mg2 86.46(4) . .
P4 Mg1 Mg2 85.50(4) . .
C51 N1 P1 123.8(2) . .
C51 N1 Mg1 136.42(19) . .
P1 N1 Mg1 97.37(12) . .
P2 C1 P1 124.83(17) . .
P2 C1 Mg1 147.42(17) . .
P1 C1 Mg1 86.18(12) . .
P2 C1 Mg2 83.72(12) . .
P1 C1 Mg2 139.18(18) . .
Mg1 C1 Mg2 76.23(10) . .
N2 P2 C1 104.52(14) . .
N2 P2 C21 107.74(14) . .
C1 P2 C21 116.72(15) . .
N2 P2 C15 112.93(13) . .
C1 P2 C15 111.19(14) . .
C21 P2 C15 103.95(15) . .
N2 P2 Mg2 46.35(9) . .
C1 P2 Mg2 58.47(11) . .
C21 P2 Mg2 131.64(11) . .
C15 P2 Mg2 123.09(12) . .
N3 Mg2 N2 122.33(11) . .
N3 Mg2 C2 73.68(11) . .
N2 Mg2 C2 157.08(12) . .
N3 Mg2 C1 143.62(12) . .
N2 Mg2 C1 73.40(11) . .
C2 Mg2 C1 103.84(11) . .
N3 Mg2 P2 143.77(8) . .
N2 Mg2 P2 35.76(7) . .
C2 Mg2 P2 138.71(9) . .
C1 Mg2 P2 37.81(7) . .
N3 Mg2 P3 35.51(7) . .
N2 Mg2 P3 155.49(8) . .
C2 Mg2 P3 38.25(9) . .
C1 Mg2 P3 130.04(9) . .
P2 Mg2 P3 165.04(5) . .
N3 Mg2 Mg1 119.91(9) . .
N2 Mg2 Mg1 116.91(8) . .
C2 Mg2 Mg1 54.02(8) . .
C1 Mg2 Mg1 50.19(7) . .
P2 Mg2 Mg1 85.29(4) . .
P3 Mg2 Mg1 87.26(4) . .
C63 N2 P2 122.4(2) . .
C63 N2 Mg2 138.7(2) . .
P2 N2 Mg2 97.89(12) . .
P4 C2 P3 125.13(19) . .
P4 C2 Mg2 146.30(19) . .
P3 C2 Mg2 86.70(12) . .
P4 C2 Mg1 82.90(12) . .
P3 C2 Mg1 141.63(17) . .
Mg2 C2 Mg1 75.65(10) . .
N3 P3 C2 100.99(14) . .
N3 P3 C33 110.46(15) . .
C2 P3 C33 122.54(16) . .
N3 P3 C27 112.39(15) . .
C2 P3 C27 112.95(16) . .
C33 P3 C27 97.95(16) . .
N3 P3 Mg2 46.09(10) . .
C2 P3 Mg2 55.05(10) . .
C33 P3 Mg2 136.30(12) . .
C27 P3 Mg2 124.04(11) . .
C75 N3 P3 125.0(2) . .
C75 N3 Mg2 134.7(2) . .
P3 N3 Mg2 98.41(12) . .
N4 P4 C2 104.70(14) . .
N4 P4 C39 113.16(15) . .
C2 P4 C39 110.80(16) . .
N4 P4 C45 108.22(16) . .
C2 P4 C45 116.91(15) . .
C39 P4 C45 103.31(16) . .
N4 P4 Mg1 46.18(9) . .
C2 P4 Mg1 59.13(11) . .
C39 P4 Mg1 120.96(12) . .
C45 P4 Mg1 134.33(12) . .
C87 N4 P4 124.1(2) . .
C87 N4 Mg1 136.8(2) . .
P4 N4 Mg1 98.29(13) . .
C3 C4 C5 122.8(3) . .
C3 C4 H4 118.6 . .
C5 C4 H4 118.6 . .
C6 C5 C4 119.1(4) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C7 C6 C5 119.6(4) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 121.6(4) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C8 C3 120.0(4) . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C10 C9 C14 117.4(3) . .
C10 C9 P1 123.9(2) . .
C14 C9 P1 118.5(3) . .
C9 C10 C11 122.1(3) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C12 C11 C10 119.5(3) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C12 C11 119.9(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 120.7(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C9 120.4(3) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
C16 C15 C20 119.0(3) . .
C16 C15 P2 116.0(2) . .
C20 C15 P2 124.9(3) . .
C15 C16 C17 121.4(3) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C18 C17 C16 119.1(4) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C19 C18 C17 120.5(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 120.1(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C15 C20 C19 119.9(3) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C22 C21 C26 118.1(3) . .
C22 C21 P2 122.3(3) . .
C26 C21 P2 119.4(2) . .
C23 C22 C21 120.7(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 120.9(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C23 C24 C25 119.7(4) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C26 C25 C24 119.8(3) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C21 120.7(3) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C28 C27 C32 116.7(3) . .
C28 C27 P3 118.2(3) . .
C32 C27 P3 125.0(3) . .
C29 C28 C27 122.0(4) . .
C29 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
C30 C29 C28 120.1(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.2(4) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 120.0(4) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C27 C32 C31 120.8(4) . .
C27 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C38 116.3(3) . .
C34 C33 P3 125.0(3) . .
C38 C33 P3 118.5(3) . .
C33 C34 C35 122.5(4) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C36 C35 C34 120.4(4) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C35 C36 C37 118.8(4) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C36 C37 C38 120.7(4) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C37 C38 C33 121.1(4) . .
C37 C38 H38 119.5 . .
C33 C38 H38 119.5 . .
C40 C39 C44 116.8(3) . .
C40 C39 P4 116.3(2) . .
C44 C39 P4 126.9(3) . .
C41 C40 C39 121.5(3) . .
C41 C40 H40 119.2 . .
C39 C40 H40 119.2 . .
C42 C41 C40 120.1(4) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C43 C42 C41 119.4(4) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C44 C43 C42 120.6(4) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C39 121.5(4) . .
C43 C44 H44 119.2 . .
C39 C44 H44 119.2 . .
C50 C45 C46 118.3(3) . .
C50 C45 P4 120.0(2) . .
C46 C45 P4 121.7(3) . .
C47 C46 C45 120.7(3) . .
C47 C46 H46 119.6 . .
C45 C46 H46 119.6 . .
C46 C47 C48 120.4(3) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C49 C48 C47 119.4(3) . .
C49 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
C48 C49 C50 120.6(3) . .
C48 C49 H49 119.7 . .
C50 C49 H49 119.7 . .
C49 C50 C45 120.5(3) . .
C49 C50 H50 119.8 . .
C45 C50 H50 119.8 . .
C52 C51 C56 119.9(3) . .
C52 C51 N1 120.7(3) . .
C56 C51 N1 119.4(3) . .
C53 C52 C51 118.8(4) . .
C53 C52 C57 119.0(3) . .
C51 C52 C57 122.2(3) . .
C54 C53 C52 121.5(4) . .
C54 C53 H53 119.3 . .
C52 C53 H53 119.3 . .
C55 C54 C53 119.3(3) . .
C55 C54 H54 120.4 . .
C53 C54 H54 120.4 . .
C54 C55 C56 122.6(4) . .
C54 C55 H55 118.7 . .
C56 C55 H55 118.7 . .
C55 C56 C51 117.8(4) . .
C55 C56 C60 118.7(3) . .
C51 C56 C60 123.2(3) . .
C52 C57 C58 110.4(3) . .
C52 C57 C59 111.6(3) . .
C58 C57 C59 111.3(3) . .
C52 C57 H57 107.8 . .
C58 C57 H57 107.8 . .
C59 C57 H57 107.8 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C56 C60 C61 110.2(3) . .
C56 C60 C62 114.3(3) . .
C61 C60 C62 110.0(3) . .
C56 C60 H60 107.3 . .
C61 C60 H60 107.3 . .
C62 C60 H60 107.3 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C68 C63 C64 119.5(3) . .
C68 C63 N2 119.7(3) . .
C64 C63 N2 120.8(3) . .
C65 C64 C63 118.4(3) . .
C65 C64 C69 117.6(3) . .
C63 C64 C69 124.0(3) . .
C66 C65 C64 121.8(3) . .
C66 C65 H65 119.1 . .
C64 C65 H65 119.1 . .
C65 C66 C67 119.7(3) . .
C65 C66 H66 120.1 . .
C67 C66 H66 120.1 . .
C66 C67 C68 121.2(3) . .
C66 C67 H67 119.4 . .
C68 C67 H67 119.4 . .
C67 C68 C63 119.3(3) . .
C67 C68 C72 119.2(3) . .
C63 C68 C72 121.4(3) . .
C64 C69 C70 111.4(3) . .
C64 C69 C71 112.2(3) . .
C70 C69 C71 110.3(3) . .
C64 C69 H69 107.6 . .
C70 C69 H69 107.6 . .
C71 C69 H69 107.6 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C69 C71 H71A 109.5 . .
C69 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C69 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C74 C72 C68 114.2(3) . .
C74 C72 C73 109.5(3) . .
C68 C72 C73 109.3(3) . .
C74 C72 H72 107.9 . .
C68 C72 H72 107.9 . .
C73 C72 H72 107.9 . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76 C75 N3 120.5(3) . .
C76 C75 C80 119.8(3) . .
N3 C75 C80 119.6(3) . .
C77 C76 C75 119.0(3) . .
C77 C76 C81 118.2(3) . .
C75 C76 C81 122.8(3) . .
C78 C77 C76 121.3(4) . .
C78 C77 H77 119.3 . .
C76 C77 H77 119.3 . .
C79 C78 C77 119.7(3) . .
C79 C78 H78 120.1 . .
C77 C78 H78 120.1 . .
C78 C79 C80 121.7(4) . .
C78 C79 H79 119.2 . .
C80 C79 H79 119.2 . .
C79 C80 C75 118.1(3) . .
C79 C80 C84 118.0(3) . .
C75 C80 C84 123.8(3) . .
C76 C81 C83 112.6(3) . .
C76 C81 C82 109.7(3) . .
C83 C81 C82 110.7(3) . .
C76 C81 H81 107.9 . .
C83 C81 H81 107.9 . .
C82 C81 H81 107.9 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C80 C84 C85 111.0(3) . .
C80 C84 C86 114.2(3) . .
C85 C84 C86 106.3(3) . .
C80 C84 H84 108.4 . .
C85 C84 H84 108.4 . .
C86 C84 H84 108.4 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C84 C86 H86A 109.5 . .
C84 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C84 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C92 C87 C88 119.7(3) . .
C92 C87 N4 119.3(3) . .
C88 C87 N4 120.9(3) . .
C89 C88 C87 118.4(4) . .
C89 C88 C93 118.6(3) . .
C87 C88 C93 122.9(3) . .
C90 C89 C88 121.8(4) . .
C90 C89 H89 119.1 . .
C88 C89 H89 119.1 . .
C89 C90 C91 120.7(4) . .
C89 C90 H90 119.6 . .
C91 C90 H90 119.6 . .
C90 C91 C92 119.7(4) . .
C90 C91 H91 120.1 . .
C92 C91 H91 120.1 . .
C91 C92 C87 119.6(4) . .
C91 C92 C96 117.7(4) . .
C87 C92 C96 122.5(3) . .
C88 C93 C94 113.8(4) . .
C88 C93 C95 111.0(3) . .
C94 C93 C95 110.2(3) . .
C88 C93 H93 107.2 . .
C94 C93 H93 107.2 . .
C95 C93 H93 107.2 . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C93 C95 H95A 109.5 . .
C93 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C93 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C97 C96 C98 111.4(4) . .
C97 C96 C92 109.7(3) . .
C98 C96 C92 113.7(3) . .
C97 C96 H96 107.2 . .
C98 C96 H96 107.2 . .
C92 C96 H96 107.2 . .
C96 C97 H97A 109.5 . .
C96 C97 H97B 109.5 . .
H97A C97 H97B 109.5 . .
C96 C97 H97C 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
C96 C98 H98A 109.5 . .
C96 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C96 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C4 C3 C8 116.7(3) . .
C4 C3 P1 117.4(2) . .
C8 C3 P1 125.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N1 1.638(2) .
P1 C1 1.734(3) .
P1 C9 1.832(3) .
P1 C3 1.840(3) .
P1 Mg1 2.7651(15) .
Mg1 N4 2.023(3) .
Mg1 N1 2.027(3) .
Mg1 C1 2.272(3) .
Mg1 C2 2.400(3) .
Mg1 P4 2.7744(15) .
Mg1 Mg2 2.8732(16) .
N1 C51 1.430(4) .
C1 P2 1.712(3) .
C1 Mg2 2.381(3) .
P2 N2 1.638(3) .
P2 C21 1.826(4) .
P2 C15 1.832(3) .
P2 Mg2 2.7760(15) .
Mg2 N3 2.025(3) .
Mg2 N2 2.028(3) .
Mg2 C2 2.283(3) .
Mg2 P3 2.7804(15) .
N2 C63 1.431(4) .
C2 P4 1.720(3) .
C2 P3 1.724(3) .
P3 N3 1.632(3) .
P3 C33 1.821(4) .
P3 C27 1.848(4) .
N3 C75 1.430(4) .
P4 N4 1.629(3) .
P4 C39 1.819(4) .
P4 C45 1.825(3) .
N4 C87 1.435(4) .
C4 C3 1.381(5) .
C4 C5 1.387(5) .
C4 H4 0.9500 .
C5 C6 1.381(6) .
C5 H5 0.9500 .
C6 C7 1.352(7) .
C6 H6 0.9500 .
C7 C8 1.394(6) .
C7 H7 0.9500 .
C8 C3 1.406(4) .
C8 H8 0.9500 .
C9 C10 1.378(5) .
C9 C14 1.413(4) .
C10 C11 1.384(5) .
C10 H10 0.9500 .
C11 C12 1.381(5) .
C11 H11 0.9500 .
C12 C13 1.372(5) .
C12 H12 0.9500 .
C13 C14 1.381(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.390(5) .
C15 C20 1.395(5) .
C16 C17 1.394(4) .
C16 H16 0.9500 .
C17 C18 1.387(5) .
C17 H17 0.9500 .
C18 C19 1.385(6) .
C18 H18 0.9500 .
C19 C20 1.403(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.400(4) .
C21 C26 1.407(4) .
C22 C23 1.378(5) .
C22 H22 0.9500 .
C23 C24 1.379(6) .
C23 H23 0.9500 .
C24 C25 1.392(6) .
C24 H24 0.9500 .
C25 C26 1.392(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.387(5) .
C27 C32 1.398(5) .
C28 C29 1.379(6) .
C28 H28 0.9500 .
C29 C30 1.364(7) .
C29 H29 0.9500 .
C30 C31 1.363(6) .
C30 H30 0.9500 .
C31 C32 1.400(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.382(5) .
C33 C38 1.421(5) .
C34 C35 1.388(6) .
C34 H34 0.9500 .
C35 C36 1.379(7) .
C35 H35 0.9500 .
C36 C37 1.386(6) .
C36 H36 0.9500 .
C37 C38 1.386(5) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.399(5) .
C39 C44 1.409(5) .
C40 C41 1.393(5) .
C40 H40 0.9500 .
C41 C42 1.385(6) .
C41 H41 0.9500 .
C42 C43 1.380(6) .
C42 H42 0.9500 .
C43 C44 1.379(6) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C50 1.392(4) .
C45 C46 1.407(4) .
C46 C47 1.380(5) .
C46 H46 0.9500 .
C47 C48 1.385(5) .
C47 H47 0.9500 .
C48 C49 1.384(5) .
C48 H48 0.9500 .
C49 C50 1.390(5) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C52 1.406(5) .
C51 C56 1.416(5) .
C52 C53 1.399(5) .
C52 C57 1.515(5) .
C53 C54 1.379(6) .
C53 H53 0.9500 .
C54 C55 1.356(6) .
C54 H54 0.9500 .
C55 C56 1.403(5) .
C55 H55 0.9500 .
C56 C60 1.516(6) .
C57 C58 1.523(5) .
C57 C59 1.528(5) .
C57 H57 1.0000 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 C61 1.525(5) .
C60 C62 1.539(5) .
C60 H60 1.0000 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C68 1.408(5) .
C63 C64 1.421(4) .
C64 C65 1.400(4) .
C64 C69 1.515(5) .
C65 C66 1.367(5) .
C65 H65 0.9500 .
C66 C67 1.382(5) .
C66 H66 0.9500 .
C67 C68 1.393(4) .
C67 H67 0.9500 .
C68 C72 1.526(4) .
C69 C70 1.532(5) .
C69 C71 1.542(5) .
C69 H69 1.0000 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 C74 1.526(5) .
C72 C73 1.545(5) .
C72 H72 1.0000 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.408(5) .
C75 C80 1.431(5) .
C76 C77 1.402(5) .
C76 C81 1.510(5) .
C77 C78 1.383(6) .
C77 H77 0.9500 .
C78 C79 1.381(6) .
C78 H78 0.9500 .
C79 C80 1.403(5) .
C79 H79 0.9500 .
C80 C84 1.518(5) .
C81 C83 1.522(6) .
C81 C82 1.541(5) .
C81 H81 1.0000 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 C85 1.521(6) .
C84 C86 1.566(6) .
C84 H84 1.0000 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C92 1.406(6) .
C87 C88 1.424(5) .
C88 C89 1.395(5) .
C88 C93 1.496(6) .
C89 C90 1.361(7) .
C89 H89 0.9500 .
C90 C91 1.393(6) .
C90 H90 0.9500 .
C91 C92 1.404(5) .
C91 H91 0.9500 .
C92 C96 1.525(5) .
C93 C94 1.534(5) .
C93 C95 1.545(5) .
C93 H93 1.0000 .
C94 H94A 0.9800 .
C94 H94B 0.9800 .
C94 H94C 0.9800 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 C97 1.517(6) .
C96 C98 1.518(5) .
C96 H96 1.0000 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 0.478 -0.023 1905 414 ' '
