#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:07:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178550 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/57/4065796.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_4065796
loop_
_publ_author_name
'Boomishankar, Ramamoorthy'
'Richards, Philip I.'
'Gupta, Arvind K.'
'Steiner, Alexander'
_publ_section_title
;
 Magnesium and Titanium Complexes of Polyanionic Phosphazenate Ligands
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2515
_journal_paper_doi               10.1021/om100130k
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C88 H180 Mg8 N18 O6 P6'
_chemical_formula_weight         1966.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.452(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.520(2)
_cell_length_b                   23.536(4)
_cell_length_c                   17.870(3)
_cell_measurement_temperature    123(2)
_cell_volume                     5609.2(16)
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28473
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         9777
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0597P)²+6.5537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                7967
_reflns_number_total             9777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100130k_si_001.cif
_cod_data_source_block           bsr69a
_cod_original_cell_volume        5609.2(15)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4065796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.60138(5) 0.03432(3) 0.52294(4) 0.01570(17) Uani 1 1 d . . .
Mg2 Mg 0.33594(6) 0.18974(3) 0.61353(4) 0.01884(18) Uani 1 1 d . . .
Mg3 Mg 0.52704(6) 0.06728(3) 0.76533(4) 0.02053(18) Uani 1 1 d . . .
C1 C 0.6398(2) 0.08988(14) 0.85744(15) 0.0369(7) Uani 1 1 d . . .
H1A H 0.6444 0.1318 0.8554 0.044 Uiso 1 1 calc R . .
H1B H 0.6109 0.0811 0.9036 0.044 Uiso 1 1 calc R . .
C2 C 0.7459(2) 0.06949(17) 0.87419(19) 0.0520(9) Uani 1 1 d . . .
H2A H 0.7761 0.0723 0.8275 0.062 Uiso 1 1 calc R . .
H2B H 0.7463 0.0290 0.8890 0.062 Uiso 1 1 calc R . .
C3 C 0.8119(3) 0.1040(2) 0.9389(2) 0.0731(12) Uani 1 1 d . . .
H3A H 0.8129 0.1443 0.9231 0.088 Uiso 1 1 calc R . .
H3B H 0.7799 0.1024 0.9848 0.088 Uiso 1 1 calc R . .
C4 C 0.9176(3) 0.0836(2) 0.9589(3) 0.0826(14) Uani 1 1 d . . .
Mg4 Mg 0.35182(6) -0.01087(3) 0.77290(4) 0.02211(19) Uani 1 1 d . . .
C5 C 0.2818(2) -0.07077(12) 0.83603(17) 0.0387(7) Uani 1 1 d . . .
H5A H 0.2633 -0.1045 0.8037 0.046 Uiso 1 1 calc R . .
H5B H 0.3314 -0.0832 0.8800 0.046 Uiso 1 1 calc R . .
C6 C 0.1898(3) -0.05023(14) 0.8647(2) 0.0535(9) Uani 1 1 d . . .
H6A H 0.1651 -0.0808 0.8949 0.064 Uiso 1 1 calc R . .
H6B H 0.2081 -0.0174 0.8989 0.064 Uiso 1 1 calc R . .
C7 C 0.1091(3) -0.03328(18) 0.8044(3) 0.0681(11) Uani 1 1 d . . .
H7A H 0.0902 -0.0661 0.7705 0.082 Uiso 1 1 calc R . .
H7B H 0.1337 -0.0028 0.7740 0.082 Uiso 1 1 calc R . .
C8 C 0.0131(4) -0.0114(2) 0.8354(4) 0.111(2) Uani 1 1 d . . .
P1 P 0.47577(4) 0.10426(2) 0.58850(3) 0.01476(14) Uani 1 1 d . . .
P2 P 0.40959(4) -0.00416(2) 0.63112(3) 0.01548(14) Uani 1 1 d . . .
P3 P 0.34040(4) 0.09128(3) 0.69840(3) 0.01650(14) Uani 1 1 d . . .
N1 N 0.45718(13) 0.03476(8) 0.56765(10) 0.0147(4) Uani 1 1 d . . .
N2 N 0.31609(14) 0.02804(8) 0.66182(11) 0.0178(4) Uani 1 1 d . . .
N3 N 0.44547(14) 0.11671(8) 0.67363(10) 0.0165(4) Uani 1 1 d . . .
N4 N 0.59419(14) 0.10793(8) 0.58545(11) 0.0175(4) Uani 1 1 d . . .
N5 N 0.40639(14) 0.15078(8) 0.53696(11) 0.0181(4) Uani 1 1 d . . .
N6 N 0.48403(14) -0.01469(8) 0.71450(11) 0.0190(4) Uani 1 1 d . . .
N7 N 0.37853(14) -0.06010(8) 0.58230(11) 0.0180(4) Uani 1 1 d . . .
N8 N 0.37178(14) 0.07634(8) 0.78982(11) 0.0195(4) Uani 1 1 d . . .
N9 N 0.25764(14) 0.13921(8) 0.67360(11) 0.0204(4) Uani 1 1 d . . .
C41 C 0.63860(18) 0.16457(10) 0.58216(14) 0.0232(5) Uani 1 1 d . . .
H41A H 0.5922 0.1930 0.5981 0.028 Uiso 1 1 calc R . .
H41B H 0.6450 0.1729 0.5289 0.028 Uiso 1 1 calc R . .
C42 C 0.74075(19) 0.17149(11) 0.63129(16) 0.0280(6) Uani 1 1 d . . .
H42 H 0.7858 0.1409 0.6175 0.034 Uiso 1 1 calc R . .
C43 C 0.7862(2) 0.22880(13) 0.6161(2) 0.0431(8) Uani 1 1 d . . .
H43A H 0.7419 0.2594 0.6278 0.065 Uiso 1 1 calc R . .
H43B H 0.7940 0.2311 0.5627 0.065 Uiso 1 1 calc R . .
H43C H 0.8520 0.2327 0.6482 0.065 Uiso 1 1 calc R . .
C44 C 0.7324(2) 0.16475(14) 0.71443(16) 0.0387(7) Uani 1 1 d . . .
H44A H 0.6921 0.1959 0.7300 0.058 Uiso 1 1 calc R . .
H44B H 0.7996 0.1656 0.7450 0.058 Uiso 1 1 calc R . .
H44C H 0.7002 0.1284 0.7220 0.058 Uiso 1 1 calc R . .
C51 C 0.41319(19) 0.15807(10) 0.45648(13) 0.0229(5) Uani 1 1 d . . .
H51A H 0.3603 0.1350 0.4257 0.027 Uiso 1 1 calc R . .
H51B H 0.4789 0.1435 0.4473 0.027 Uiso 1 1 calc R . .
C52 C 0.4019(2) 0.22014(11) 0.43002(15) 0.0308(6) Uani 1 1 d . . .
H52 H 0.3446 0.2371 0.4513 0.037 Uiso 1 1 calc R . .
C53 C 0.3760(3) 0.22224(15) 0.34381(17) 0.0547(9) Uani 1 1 d . . .
H53A H 0.3716 0.2619 0.3270 0.082 Uiso 1 1 calc R . .
H53B H 0.3114 0.2034 0.3274 0.082 Uiso 1 1 calc R . .
H53C H 0.4283 0.2027 0.3216 0.082 Uiso 1 1 calc R . .
C54 C 0.4938(2) 0.25597(12) 0.45642(18) 0.0414(7) Uani 1 1 d . . .
H54A H 0.5100 0.2546 0.5119 0.062 Uiso 1 1 calc R . .
H54B H 0.4806 0.2954 0.4400 0.062 Uiso 1 1 calc R . .
H54C H 0.5505 0.2411 0.4345 0.062 Uiso 1 1 calc R . .
C61 C 0.57133(19) -0.05267(11) 0.71656(14) 0.0243(5) Uani 1 1 d . . .
H61A H 0.6256 -0.0320 0.6971 0.029 Uiso 1 1 calc R . .
H61B H 0.5520 -0.0856 0.6828 0.029 Uiso 1 1 calc R . .
C62 C 0.6106(2) -0.07415(12) 0.79690(15) 0.0312(6) Uani 1 1 d . . .
H62 H 0.6105 -0.0414 0.8326 0.037 Uiso 1 1 calc R . .
C63 C 0.5445(2) -0.12027(13) 0.82123(17) 0.0409(7) Uani 1 1 d . . .
H63A H 0.4756 -0.1062 0.8167 0.061 Uiso 1 1 calc R . .
H63B H 0.5693 -0.1308 0.8741 0.061 Uiso 1 1 calc R . .
H63C H 0.5460 -0.1536 0.7886 0.061 Uiso 1 1 calc R . .
C64 C 0.7190(2) -0.09510(15) 0.80273(17) 0.0445(8) Uani 1 1 d . . .
H64A H 0.7421 -0.1100 0.8538 0.067 Uiso 1 1 calc R . .
H64B H 0.7621 -0.0634 0.7928 0.067 Uiso 1 1 calc R . .
H64C H 0.7221 -0.1252 0.7653 0.067 Uiso 1 1 calc R . .
C71 C 0.34087(18) -0.11039(10) 0.61672(14) 0.0226(5) Uani 1 1 d D . .
H71A H 0.3432 -0.1032 0.6716 0.027 Uiso 0.767(6) 1 calc PR A 1
H71B H 0.3859 -0.1428 0.6115 0.027 Uiso 0.767(6) 1 calc PR A 1
H71C H 0.3746 -0.1128 0.6702 0.027 Uiso 0.233(6) 1 calc PR A 2
H71D H 0.3605 -0.1445 0.5901 0.027 Uiso 0.233(6) 1 calc PR A 2
C72 C 0.2342(3) -0.12673(16) 0.5818(2) 0.0309(9) Uiso 0.767(6) 1 d PD A 1
H72 H 0.2303 -0.1283 0.5255 0.037 Uiso 0.767(6) 1 calc PR A 1
C73 C 0.2108(3) -0.18601(18) 0.6095(3) 0.0467(12) Uiso 0.767(6) 1 d PD A 1
H73A H 0.2174 -0.1858 0.6650 0.070 Uiso 0.767(6) 1 calc PR A 1
H73B H 0.2579 -0.2136 0.5940 0.070 Uiso 0.767(6) 1 calc PR A 1
H73C H 0.1422 -0.1966 0.5873 0.070 Uiso 0.767(6) 1 calc PR A 1
C74 C 0.1586(3) -0.08375(18) 0.5997(2) 0.0422(11) Uiso 0.767(6) 1 d PD A 1
H74A H 0.1546 -0.0853 0.6539 0.063 Uiso 0.767(6) 1 calc PR A 1
H74B H 0.0927 -0.0924 0.5701 0.063 Uiso 0.767(6) 1 calc PR A 1
H74C H 0.1793 -0.0456 0.5866 0.063 Uiso 0.767(6) 1 calc PR A 1
C72' C 0.2277(7) -0.1124(5) 0.6155(7) 0.030(3) Uiso 0.233(6) 1 d PD A 2
H72' H 0.2089 -0.0796 0.6459 0.036 Uiso 0.233(6) 1 calc PR A 2
C73' C 0.1690(9) -0.1076(6) 0.5361(6) 0.040(4) Uiso 0.233(6) 1 d PD A 2
H73D H 0.1844 -0.0713 0.5138 0.060 Uiso 0.233(6) 1 calc PR A 2
H73E H 0.0971 -0.1095 0.5381 0.060 Uiso 0.233(6) 1 calc PR A 2
H73F H 0.1875 -0.1389 0.5050 0.060 Uiso 0.233(6) 1 calc PR A 2
C74' C 0.1988(9) -0.1675(5) 0.6526(7) 0.037(3) Uiso 0.233(6) 1 d PD A 2
H74D H 0.2341 -0.1996 0.6341 0.055 Uiso 0.233(6) 1 calc PR A 2
H74E H 0.1263 -0.1734 0.6395 0.055 Uiso 0.233(6) 1 calc PR A 2
H74F H 0.2176 -0.1645 0.7078 0.055 Uiso 0.233(6) 1 calc PR A 2
C81 C 0.36435(19) 0.12019(10) 0.84729(13) 0.0224(5) Uani 1 1 d . . .
H81A H 0.3230 0.1520 0.8232 0.027 Uiso 1 1 calc R . .
H81B H 0.4322 0.1352 0.8664 0.027 Uiso 1 1 calc R . .
C82 C 0.3181(2) 0.09787(11) 0.91444(14) 0.0259(6) Uani 1 1 d . . .
H82 H 0.2545 0.0777 0.8935 0.031 Uiso 1 1 calc R . .
C83 C 0.2914(2) 0.14774(13) 0.96201(15) 0.0369(7) Uani 1 1 d . . .
H83A H 0.2616 0.1334 1.0047 0.055 Uiso 1 1 calc R . .
H83B H 0.2432 0.1725 0.9305 0.055 Uiso 1 1 calc R . .
H83C H 0.3522 0.1694 0.9813 0.055 Uiso 1 1 calc R . .
C84 C 0.3861(2) 0.05584(13) 0.96220(15) 0.0370(7) Uani 1 1 d . . .
H84A H 0.4017 0.0244 0.9302 0.055 Uiso 1 1 calc R . .
H84B H 0.3523 0.0411 1.0026 0.055 Uiso 1 1 calc R . .
H84C H 0.4484 0.0749 0.9847 0.055 Uiso 1 1 calc R . .
C91 C 0.15174(18) 0.12708(11) 0.67516(15) 0.0281(6) Uani 1 1 d . . .
H91A H 0.1416 0.0855 0.6713 0.034 Uiso 1 1 calc R . .
H91B H 0.1112 0.1445 0.6298 0.034 Uiso 1 1 calc R . .
C92 C 0.1123(2) 0.14783(15) 0.74428(17) 0.0400(7) Uani 1 1 d . . .
H92 H 0.1524 0.1293 0.7898 0.048 Uiso 1 1 calc R . .
C93 C 0.0035(2) 0.13039(19) 0.7407(2) 0.0616(11) Uani 1 1 d . . .
H93A H -0.0375 0.1484 0.6968 0.092 Uiso 1 1 calc R . .
H93B H -0.0201 0.1425 0.7872 0.092 Uiso 1 1 calc R . .
H93C H -0.0022 0.0890 0.7358 0.092 Uiso 1 1 calc R . .
C94 C 0.1239(3) 0.21140(17) 0.7536(2) 0.0610(10) Uani 1 1 d . . .
H94A H 0.1945 0.2218 0.7560 0.092 Uiso 1 1 calc R . .
H94B H 0.1011 0.2232 0.8006 0.092 Uiso 1 1 calc R . .
H94C H 0.0834 0.2305 0.7104 0.092 Uiso 1 1 calc R . .
O1 O 0.40598(13) 0.25560(7) 0.67407(10) 0.0257(4) Uani 1 1 d . . .
C11 C 0.4271(2) 0.31109(11) 0.64580(17) 0.0353(7) Uani 1 1 d . . .
H11A H 0.3800 0.3399 0.6599 0.042 Uiso 1 1 calc R . .
H11B H 0.4221 0.3106 0.5899 0.042 Uiso 1 1 calc R . .
C12 C 0.5326(2) 0.32331(14) 0.6836(2) 0.0460(8) Uani 1 1 d . . .
H12A H 0.5469 0.3646 0.6849 0.055 Uiso 1 1 calc R . .
H12B H 0.5821 0.3035 0.6578 0.055 Uiso 1 1 calc R . .
C13 C 0.5326(3) 0.29979(14) 0.76278(19) 0.0494(8) Uani 1 1 d . . .
H13A H 0.6012 0.2893 0.7873 0.059 Uiso 1 1 calc R . .
H13B H 0.5048 0.3278 0.7951 0.059 Uiso 1 1 calc R . .
C14 C 0.4658(2) 0.24775(12) 0.74906(15) 0.0336(6) Uani 1 1 d . . .
H14A H 0.5068 0.2128 0.7504 0.040 Uiso 1 1 calc R . .
H14B H 0.4220 0.2448 0.7882 0.040 Uiso 1 1 calc R . .
O2 O 0.22278(13) 0.23726(7) 0.55267(10) 0.0272(4) Uani 1 1 d . . .
C21 C 0.1818(2) 0.29094(13) 0.57305(18) 0.0420(8) Uani 1 1 d . . .
H21A H 0.2219 0.3231 0.5586 0.050 Uiso 1 1 calc R . .
H21B H 0.1815 0.2927 0.6284 0.050 Uiso 1 1 calc R . .
C22 C 0.0768(3) 0.29311(17) 0.5299(2) 0.0605(10) Uani 1 1 d . . .
H22A H 0.0567 0.3326 0.5157 0.073 Uiso 1 1 calc R . .
H22B H 0.0285 0.2768 0.5600 0.073 Uiso 1 1 calc R . .
C23 C 0.0829(3) 0.25747(16) 0.4605(2) 0.0572(10) Uani 1 1 d . . .
H23A H 0.0165 0.2417 0.4388 0.069 Uiso 1 1 calc R . .
H23B H 0.1090 0.2799 0.4211 0.069 Uiso 1 1 calc R . .
C24 C 0.1541(2) 0.21158(13) 0.49080(16) 0.0372(7) Uani 1 1 d . . .
H24A H 0.1178 0.1794 0.5095 0.045 Uiso 1 1 calc R . .
H24B H 0.1908 0.1975 0.4510 0.045 Uiso 1 1 calc R . .
O3 O 0.72886(12) -0.00821(7) 0.57167(9) 0.0225(4) Uani 1 1 d D B .
C31 C 0.77989(19) -0.04846(12) 0.52862(16) 0.0321(6) Uani 1 1 d D . .
H31A H 0.7662 -0.0391 0.4739 0.039 Uiso 0.634(6) 1 calc PR B 1
H31B H 0.7561 -0.0876 0.5355 0.039 Uiso 0.634(6) 1 calc PR B 1
H31C H 0.8139 -0.0290 0.4908 0.039 Uiso 0.366(6) 1 calc PR B 2
H31D H 0.7333 -0.0775 0.5029 0.039 Uiso 0.366(6) 1 calc PR B 2
C32 C 0.8893(3) -0.0439(2) 0.5581(3) 0.0414(14) Uiso 0.634(6) 1 d PD B 1
H32A H 0.9282 -0.0408 0.5159 0.050 Uiso 0.634(6) 1 calc PR B 1
H32B H 0.9133 -0.0773 0.5896 0.050 Uiso 0.634(6) 1 calc PR B 1
C33 C 0.8987(4) 0.0101(2) 0.6055(3) 0.0531(16) Uiso 0.634(6) 1 d PD B 1
H33A H 0.9561 0.0079 0.6476 0.064 Uiso 0.634(6) 1 calc PR B 1
H33B H 0.9068 0.0439 0.5741 0.064 Uiso 0.634(6) 1 calc PR B 1
C34 C 0.80124(19) 0.01179(13) 0.63460(16) 0.0343(7) Uani 1 1 d D . .
H34A H 0.8031 -0.0133 0.6792 0.041 Uiso 0.634(6) 1 calc PR B 1
H34B H 0.7853 0.0509 0.6490 0.041 Uiso 0.634(6) 1 calc PR B 1
H34C H 0.7697 0.0144 0.6807 0.041 Uiso 0.366(6) 1 calc PR B 2
H34D H 0.8251 0.0501 0.6232 0.041 Uiso 0.366(6) 1 calc PR B 2
C32' C 0.8568(8) -0.0747(4) 0.5948(6) 0.064(3) Uiso 0.366(6) 1 d PD B 2
H32C H 0.8252 -0.1056 0.6200 0.077 Uiso 0.366(6) 1 calc PR B 2
H32D H 0.9157 -0.0902 0.5753 0.077 Uiso 0.366(6) 1 calc PR B 2
C33' C 0.8867(6) -0.0282(4) 0.6477(5) 0.050(3) Uiso 0.366(6) 1 d PD B 2
H33C H 0.9488 -0.0099 0.6371 0.060 Uiso 0.366(6) 1 calc PR B 2
H33D H 0.8981 -0.0421 0.7007 0.060 Uiso 0.366(6) 1 calc PR B 2
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
N7 Mg1 O3 107.83(8) 3_656 .
N7 Mg1 N4 105.89(8) 3_656 .
O3 Mg1 N4 106.77(8) . .
N7 Mg1 N1 126.01(8) 3_656 .
O3 Mg1 N1 124.92(7) . .
N4 Mg1 N1 71.40(7) . .
N7 Mg1 N1 69.47(7) 3_656 3_656
O3 Mg1 N1 96.87(7) . 3_656
N4 Mg1 N1 156.03(8) . 3_656
N1 Mg1 N1 92.00(7) . 3_656
N7 Mg1 P1 113.51(6) 3_656 .
O3 Mg1 P1 129.87(6) . .
N4 Mg1 P1 35.52(5) . .
N1 Mg1 P1 37.66(5) . .
N1 Mg1 P1 123.12(5) 3_656 .
N7 Mg1 P2 33.70(6) 3_656 3_656
O3 Mg1 P2 101.33(5) . 3_656
N4 Mg1 P2 137.41(6) . 3_656
N1 Mg1 P2 116.27(6) . 3_656
N1 Mg1 P2 36.16(5) 3_656 3_656
P1 Mg1 P2 128.78(3) . 3_656
N7 Mg1 Mg1 98.85(6) 3_656 3_656
O3 Mg1 Mg1 119.33(6) . 3_656
N4 Mg1 Mg1 116.75(6) . 3_656
N1 Mg1 Mg1 47.48(5) . 3_656
N1 Mg1 Mg1 44.52(5) 3_656 3_656
P1 Mg1 Mg1 81.23(3) . 3_656
P2 Mg1 Mg1 73.45(3) 3_656 3_656
N5 Mg2 N9 116.24(9) . .
N5 Mg2 O1 118.57(8) . .
N9 Mg2 O1 113.96(8) . .
N5 Mg2 O2 106.40(8) . .
N9 Mg2 O2 101.10(8) . .
O1 Mg2 O2 96.19(8) . .
N5 Mg2 N3 69.65(7) . .
N9 Mg2 N3 71.28(7) . .
O1 Mg2 N3 96.23(7) . .
O2 Mg2 N3 167.30(8) . .
N5 Mg2 P3 91.20(6) . .
N9 Mg2 P3 34.83(6) . .
O1 Mg2 P3 112.39(6) . .
O2 Mg2 P3 133.90(6) . .
N3 Mg2 P3 36.80(5) . .
N5 Mg2 P1 33.91(6) . .
N9 Mg2 P1 95.00(6) . .
O1 Mg2 P1 111.05(6) . .
O2 Mg2 P1 139.21(6) . .
N3 Mg2 P1 35.74(5) . .
P3 Mg2 P1 62.52(2) . .
C1 Mg3 N3 131.82(11) . .
C1 Mg3 N6 131.09(11) . .
N3 Mg3 N6 95.33(8) . .
C1 Mg3 N8 113.87(10) . .
N3 Mg3 N8 73.54(7) . .
N6 Mg3 N8 88.33(8) . .
C1 Mg3 P3 143.24(9) . .
N3 Mg3 P3 38.60(5) . .
N6 Mg3 P3 80.33(6) . .
N8 Mg3 P3 38.23(5) . .
C1 Mg3 Mg4 125.98(9) . .
N3 Mg3 Mg4 93.18(6) . .
N6 Mg3 Mg4 47.09(5) . .
N8 Mg3 Mg4 43.67(6) . .
P3 Mg3 Mg4 57.19(3) . .
C1 Mg3 P2 159.58(9) . .
N3 Mg3 P2 65.00(5) . .
N6 Mg3 P2 30.34(5) . .
N8 Mg3 P2 79.99(6) . .
P3 Mg3 P2 56.53(2) . .
Mg4 Mg3 P2 53.54(2) . .
C2 C1 Mg3 128.2(2) . .
C1 C2 C3 113.1(3) . .
C4 C3 C2 114.6(4) . .
N8 Mg4 C5 129.40(10) . .
N8 Mg4 N2 73.80(8) . .
C5 Mg4 N2 135.68(11) . .
N8 Mg4 N6 90.75(8) . .
C5 Mg4 N6 133.50(10) . .
N2 Mg4 N6 70.20(7) . .
N8 Mg4 P3 37.12(5) . .
C5 Mg4 P3 147.81(9) . .
N2 Mg4 P3 36.68(5) . .
N6 Mg4 P3 78.01(6) . .
N8 Mg4 P2 91.56(6) . .
C5 Mg4 P2 137.71(9) . .
N2 Mg4 P2 36.27(5) . .
N6 Mg4 P2 37.09(5) . .
P3 Mg4 P2 60.56(2) . .
N8 Mg4 Mg3 47.42(6) . .
C5 Mg4 Mg3 148.20(10) . .
N2 Mg4 Mg3 76.12(6) . .
N6 Mg4 Mg3 45.88(6) . .
P3 Mg4 Mg3 54.96(2) . .
P2 Mg4 Mg3 65.42(3) . .
C6 C5 Mg4 115.8(2) . .
C7 C6 C5 113.4(3) . .
C6 C7 C8 112.9(4) . .
N4 P1 N5 115.35(10) . .
N4 P1 N3 114.58(10) . .
N5 P1 N3 101.15(10) . .
N4 P1 N1 99.05(10) . .
N5 P1 N1 118.46(10) . .
N3 P1 N1 108.80(9) . .
N4 P1 Mg1 48.28(7) . .
N5 P1 Mg1 119.94(7) . .
N3 P1 Mg1 138.90(7) . .
N1 P1 Mg1 53.69(6) . .
N4 P1 Mg2 130.99(8) . .
N5 P1 Mg2 43.67(7) . .
N3 P1 Mg2 57.49(7) . .
N1 P1 Mg2 129.89(7) . .
Mg1 P1 Mg2 163.56(3) . .
N7 P2 N2 114.51(10) . .
N7 P2 N1 100.23(10) . .
N2 P2 N1 112.19(10) . .
N7 P2 N6 115.45(10) . .
N2 P2 N6 98.87(10) . .
N1 P2 N6 116.37(10) . .
N7 P2 Mg4 111.32(7) . .
N2 P2 Mg4 51.27(7) . .
N1 P2 Mg4 148.23(7) . .
N6 P2 Mg4 52.93(7) . .
N7 P2 Mg1 45.02(7) . 3_656
N2 P2 Mg1 121.42(7) . 3_656
N1 P2 Mg1 55.88(7) . 3_656
N6 P2 Mg1 139.32(7) . 3_656
Mg4 P2 Mg1 153.92(3) . 3_656
N7 P2 Mg3 156.02(8) . .
N2 P2 Mg3 79.53(7) . .
N1 P2 Mg3 91.27(7) . .
N6 P2 Mg3 40.92(7) . .
Mg4 P2 Mg3 61.04(3) . .
Mg1 P2 Mg3 144.97(3) 3_656 .
N9 P3 N2 116.44(10) . .
N9 P3 N8 118.50(10) . .
N2 P3 N8 101.71(10) . .
N9 P3 N3 105.13(10) . .
N2 P3 N3 110.14(10) . .
N8 P3 N3 104.28(10) . .
N9 P3 Mg3 147.16(8) . .
N2 P3 Mg3 95.71(7) . .
N8 P3 Mg3 56.16(7) . .
N3 P3 Mg3 53.90(7) . .
N9 P3 Mg4 137.27(8) . .
N2 P3 Mg4 52.26(7) . .
N8 P3 Mg4 49.44(7) . .
N3 P3 Mg4 117.49(7) . .
Mg3 P3 Mg4 67.85(3) . .
N9 P3 Mg2 46.01(7) . .
N2 P3 Mg2 123.92(7) . .
N8 P3 Mg2 134.25(8) . .
N3 P3 Mg2 59.75(7) . .
Mg3 P3 Mg2 110.92(3) . .
Mg4 P3 Mg2 175.08(3) . .
P2 N1 P1 116.28(11) . .
P2 N1 Mg1 134.47(10) . .
P1 N1 Mg1 88.64(8) . .
P2 N1 Mg1 87.95(8) . 3_656
P1 N1 Mg1 147.99(10) . 3_656
Mg1 N1 Mg1 88.00(7) . 3_656
P3 N2 P2 115.95(11) . .
P3 N2 Mg4 91.06(9) . .
P2 N2 Mg4 92.47(9) . .
P1 N3 P3 121.85(11) . .
P1 N3 Mg3 115.27(10) . .
P3 N3 Mg3 87.50(8) . .
P1 N3 Mg2 86.77(8) . .
P3 N3 Mg2 83.45(8) . .
Mg3 N3 Mg2 157.64(9) . .
C41 N4 P1 117.72(16) . .
C41 N4 Mg1 133.02(15) . .
P1 N4 Mg1 96.20(9) . .
C51 N5 P1 120.74(15) . .
C51 N5 Mg2 136.61(15) . .
P1 N5 Mg2 102.42(10) . .
C61 N6 P2 118.25(15) . .
C61 N6 Mg3 111.68(15) . .
P2 N6 Mg3 108.75(10) . .
C61 N6 Mg4 135.79(15) . .
P2 N6 Mg4 89.98(9) . .
Mg3 N6 Mg4 87.03(7) . .
C71 N7 P2 121.04(16) . .
C71 N7 Mg1 137.54(16) . 3_656
P2 N7 Mg1 101.29(10) . 3_656
C81 N8 P3 120.25(16) . .
C81 N8 Mg4 140.32(15) . .
P3 N8 Mg4 93.43(9) . .
C81 N8 Mg3 112.30(15) . .
P3 N8 Mg3 85.61(8) . .
Mg4 N8 Mg3 88.91(8) . .
C91 N9 P3 119.91(17) . .
C91 N9 Mg2 136.55(17) . .
P3 N9 Mg2 99.16(10) . .
N4 C41 C42 114.4(2) . .
C44 C42 C41 110.4(2) . .
C44 C42 C43 111.3(2) . .
C41 C42 C43 110.3(2) . .
N5 C51 C52 113.2(2) . .
C54 C52 C53 109.7(3) . .
C54 C52 C51 113.5(2) . .
C53 C52 C51 109.7(2) . .
N6 C61 C62 112.1(2) . .
C63 C62 C61 112.0(2) . .
C63 C62 C64 110.6(2) . .
C61 C62 C64 110.5(2) . .
N7 C71 C72 113.8(2) . .
N7 C71 C72' 115.8(4) . .
C72 C71 C72' 26.8(4) . .
C74 C72 C71 111.9(3) . .
C74 C72 C73 111.1(3) . .
C71 C72 C73 109.2(3) . .
C73' C72' C71 112.4(9) . .
C73' C72' C74' 109.7(10) . .
C71 C72' C74' 110.2(8) . .
N8 C81 C82 112.9(2) . .
C84 C82 C83 111.4(2) . .
C84 C82 C81 112.1(2) . .
C83 C82 C81 109.7(2) . .
N9 C91 C92 115.5(2) . .
C91 C92 C94 111.6(3) . .
C91 C92 C93 110.4(3) . .
C94 C92 C93 110.7(3) . .
C11 O1 C14 108.90(19) . .
C11 O1 Mg2 127.18(16) . .
C14 O1 Mg2 122.12(15) . .
O1 C11 C12 104.1(2) . .
C11 C12 C13 101.7(3) . .
C14 C13 C12 103.6(2) . .
O1 C14 C13 105.8(2) . .
C21 O2 C24 109.3(2) . .
C21 O2 Mg2 128.53(16) . .
C24 O2 Mg2 120.21(16) . .
O2 C21 C22 105.6(2) . .
C21 C22 C23 103.2(3) . .
C24 C23 C22 102.9(3) . .
O2 C24 C23 105.6(2) . .
C34 O3 C31 107.65(18) . .
C34 O3 Mg1 125.77(15) . .
C31 O3 Mg1 121.79(14) . .
O3 C31 C32 107.1(3) . .
O3 C31 C32' 99.8(4) . .
C32 C31 C32' 42.7(4) . .
C31 C32 C33 104.2(4) . .
C34 C33 C32 102.6(4) . .
O3 C34 C33' 109.1(4) . .
O3 C34 C33 104.1(3) . .
C33' C34 C33 47.8(4) . .
C33' C32' C31 105.9(7) . .
C32' C33' C34 104.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N7 2.036(2) 3_656
Mg1 O3 2.0587(18) .
Mg1 N4 2.072(2) .
Mg1 N1 2.2251(19) .
Mg1 N1 2.339(2) 3_656
Mg1 P1 2.7603(10) .
Mg1 P2 2.8232(10) 3_656
Mg1 Mg1 3.1713(15) 3_656
Mg2 N5 2.012(2) .
Mg2 N9 2.015(2) .
Mg2 O1 2.0331(18) .
Mg2 O2 2.0561(18) .
Mg2 N3 2.404(2) .
Mg2 P3 2.7647(10) .
Mg2 P1 2.8460(10) .
Mg3 C1 2.119(3) .
Mg3 N3 2.159(2) .
Mg3 N6 2.171(2) .
Mg3 N8 2.224(2) .
Mg3 P3 2.6695(10) .
Mg3 Mg4 3.0197(12) .
Mg3 P2 3.1384(10) .
C1 C2 1.496(4) .
C2 C3 1.566(5) .
C3 C4 1.494(6) .
Mg4 N8 2.086(2) .
Mg4 C5 2.123(3) .
Mg4 N2 2.167(2) .
Mg4 N6 2.215(2) .
Mg4 P3 2.7401(11) .
Mg4 P2 2.7757(10) .
C5 C6 1.501(4) .
C6 C7 1.458(6) .
C7 C8 1.578(6) .
P1 N4 1.6131(19) .
P1 N5 1.6259(19) .
P1 N3 1.6652(19) .
P1 N1 1.6871(19) .
P2 N7 1.597(2) .
P2 N2 1.6434(19) .
P2 N1 1.6670(19) .
P2 N6 1.674(2) .
P2 Mg1 2.8232(10) 3_656
P3 N9 1.599(2) .
P3 N2 1.637(2) .
P3 N8 1.657(2) .
P3 N3 1.6670(19) .
N1 Mg1 2.339(2) 3_656
N4 C41 1.467(3) .
N5 C51 1.466(3) .
N6 C61 1.476(3) .
N7 C71 1.463(3) .
N7 Mg1 2.036(2) 3_656
N8 C81 1.471(3) .
N9 C91 1.465(3) .
C41 C42 1.519(4) .
C42 C44 1.517(4) .
C42 C43 1.525(4) .
C51 C52 1.535(3) .
C52 C54 1.513(4) .
C52 C53 1.524(4) .
C61 C62 1.533(3) .
C62 C63 1.514(4) .
C62 C64 1.533(4) .
C71 C72 1.524(4) .
C71 C72' 1.528(10) .
C72 C74 1.509(5) .
C72 C73 1.531(5) .
C72' C73' 1.511(12) .
C72' C74' 1.535(12) .
C81 C82 1.534(3) .
C82 C84 1.515(4) .
C82 C83 1.527(4) .
C91 C92 1.505(4) .
C92 C94 1.511(5) .
C92 C93 1.519(4) .
O1 C11 1.446(3) .
O1 C14 1.459(3) .
C11 C12 1.502(4) .
C12 C13 1.520(5) .
C13 C14 1.517(4) .
O2 C21 1.450(3) .
O2 C24 1.454(3) .
C21 C22 1.501(4) .
C22 C23 1.510(5) .
C23 C24 1.488(4) .
O3 C34 1.443(3) .
O3 C31 1.463(3) .
C31 C32 1.490(5) .
C31 C32' 1.567(9) .
C32 C33 1.521(7) .
C33 C34 1.495(6) .
C34 C33' 1.479(8) .
C32' C33' 1.458(11) .
