#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:02:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178882 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111105.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_4111105
loop_
_publ_author_name
'Jillian A. Hatnean'
'Ritu Raturi'
'Julie Lefebvre'
'Daniel B. Leznoff'
'Gavin Lawes'
'Samuel A. Johnson'
_publ_section_title
;
 Assembly of Triangular Trimetallic Complexes by Triamidophosphine
 Ligands: Spin-Frustrated Mn2+ Plaquettes and Diamagnetic Mg2+ Analogues
 with a Combined Through-Space, Through-Bond Pathway for 31P-31P Spin-Spin
 Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14992
_journal_page_last               14999
_journal_paper_doi               10.1021/ja065597i
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C72 H60 F36 Mg3 N6 O3 P2'
_chemical_formula_weight         1876.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2006-09-12T15:31:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   24.1481(11)
_cell_length_b                   24.1481(11)
_cell_length_c                   54.053(5)
_cell_measurement_reflns_used    6979
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.12
_cell_volume                     27297(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            87852
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_description       cut
_exptl_crystal_F_000             11376
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.424
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2915
_refine_ls_wR_factor_ref         0.3128
_reflns_number_gt                7524
_reflns_number_total             10690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065597isi20060914_095024.cif
_cod_data_source_block           jhmgcf3s
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4111105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C45 C 0.9816(4) 0.0466(4) 0.23136(9) 0.101(2) Uani 1 1 d . . .
H45 H 0.9687 0.0778 0.2319 0.121 Uiso 1 1 calc R . .
C46 C 0.93578(9) -0.01936(12) 0.23097(4) 0.099(2) Uani 1 1 d . . .
H46 H 0.8916 -0.0323 0.2304 0.119 Uiso 1 1 calc R . .
F1 F 0.62520(9) 0.93964(12) 0.14367(4) 0.132(5) Uani 0.5 1 d PR A 1
F2 F 0.65318(9) 0.86681(12) 0.13602(4) 0.120(5) Uani 0.5 1 d PR A 1
F3 F 0.68088(9) 0.94895(12) 0.11317(4) 0.103(3) Uani 0.5 1 d PR A 1
F1B F 0.67117(9) 0.89020(12) 0.12357(4) 0.139(5) Uani 0.5 1 d PR A 2
F2B F 0.66903(9) 0.96989(12) 0.12226(4) 0.155(6) Uani 0.5 1 d PR A 2
F3B F 0.62017(9) 0.90444(12) 0.14968(4) 0.119(4) Uani 0.5 1 d PR A 2
F13 F 0.37341(9) 0.31271(12) 0.98414(4) 0.1336(16) Uiso 1 1 d R . .
F14 F 0.35944(9) 0.37542(12) 0.99945(4) 0.1375(19) Uani 1 1 d R . .
F15 F 0.31326(9) 0.28647(12) 1.01498(4) 0.230(4) Uani 1 1 d R . .
C54 C 0.01198(9) 0.12678(12) 0.00124(4) 0.070(4) Uiso 0.33 1 d PR . .
C53 C -0.04187(9) 0.07023(12) -0.00235(4) 0.061(4) Uiso 0.33 1 d PR . .
C55 C 0.01242(9) 0.17808(12) 0.00784(4) 0.074(4) Uiso 0.33 1 d PR . .
C56 C -0.04516(9) 0.17644(12) 0.01606(4) 0.066(4) Uiso 0.33 1 d PR . .
C57 C -0.10344(9) 0.11825(12) 0.01236(4) 0.080(5) Uiso 0.33 1 d PR . .
C58 C 0.06560(9) 0.16406(12) -0.00255(4) 0.067(4) Uiso 0.33 1 d PR . .
C1 C 0.95182(19) 1.03192(19) 0.16599(7) 0.0360(8) Uani 1 1 d . . .
H1A H 0.9324 1.0106 0.1819 0.043 Uiso 1 1 calc R . .
H1B H 0.9783 1.0785 0.1689 0.043 Uiso 1 1 calc R . .
C2 C 0.84590(19) 1.00991(19) 0.15724(8) 0.0391(9) Uani 1 1 d . . .
C3 C 0.7900(2) 0.9791(2) 0.14326(8) 0.0452(10) Uani 1 1 d . . .
H3 H 0.7924 0.9671 0.1267 0.054 Uiso 1 1 calc R . .
C4 C 0.7309(2) 0.9653(2) 0.15275(9) 0.0550(12) Uani 1 1 d . A .
C5 C 0.7258(2) 0.9823(3) 0.17662(10) 0.0715(16) Uani 1 1 d . . .
H5 H 0.6855 0.9734 0.183 0.086 Uiso 1 1 calc R . .
C6 C 0.7792(3) 1.0120(3) 0.19085(10) 0.0671(15) Uani 1 1 d . . .
C7 C 0.8397(2) 1.0274(2) 0.18148(9) 0.0527(11) Uani 1 1 d . . .
H7 H 0.8766 1.0498 0.1916 0.063 Uiso 1 1 calc R . .
C8 C 0.6729(3) 0.9310(3) 0.13730(11) 0.0726(16) Uani 1 1 d . . .
C9 C 0.7753(3) 1.0307(4) 0.21663(14) 0.098(2) Uani 1 1 d . . .
C10 C 1.0143(2) 1.0765(2) 0.06848(8) 0.0429(10) Uiso 1 1 d . . .
H10A H 1.0536 1.1106 0.0606 0.052 Uiso 1 1 calc R . .
H10B H 0.9786 1.0825 0.0629 0.052 Uiso 1 1 calc R . .
C11 C 1.03173(17) 1.15021(18) 0.10131(7) 0.0367(9) Uani 1 1 d . . .
C12 C 1.03558(18) 1.1945(2) 0.08337(8) 0.0421(10) Uani 1 1 d . . .
H12 H 1.0331 1.1844 0.0663 0.051 Uiso 1 1 calc R . .
C13 C 1.04313(19) 1.25395(19) 0.09096(9) 0.0443(10) Uani 1 1 d . . .
C14 C 1.0477(2) 1.2699(2) 0.11528(9) 0.0502(11) Uani 1 1 d . . .
H14 H 1.0531 1.3102 0.12 0.06 Uiso 1 1 calc R . .
C15 C 1.04445(19) 1.22751(19) 0.13304(8) 0.0428(10) Uani 1 1 d . . .
C16 C 1.03717(19) 1.16870(19) 0.12585(8) 0.0407(9) Uani 1 1 d . . .
H16 H 1.0359 1.1403 0.1383 0.049 Uiso 1 1 calc R . .
C17 C 1.0431(2) 1.2977(2) 0.07100(10) 0.0604(13) Uani 1 1 d . . .
C18 C 1.0475(3) 1.2428(2) 0.15925(10) 0.0589(13) Uani 1 1 d . . .
N1 N 0.90290(15) 1.01838(15) 0.14768(6) 0.0356(7) Uani 1 1 d . . .
N2 N 1.02146(15) 1.08888(16) 0.09551(6) 0.0369(8) Uani 1 1 d . . .
F4 F 0.7215(3) 0.9869(3) 0.22815(10) 0.172(3) Uani 1 1 d . . .
F5 F 0.7653(3) 1.0806(3) 0.21733(9) 0.148(2) Uani 1 1 d . . .
F6 F 0.8239(3) 1.0481(5) 0.23009(8) 0.221(4) Uani 1 1 d . . .
F7 F 0.98404(15) 1.28091(17) 0.06446(7) 0.0887(11) Uani 1 1 d . . .
F8 F 1.07309(16) 1.29567(15) 0.05076(6) 0.0794(10) Uani 1 1 d . . .
F9 F 1.06950(18) 1.35711(15) 0.07814(7) 0.0871(10) Uani 1 1 d . . .
F10 F 1.0781(4) 1.3029(2) 0.16434(9) 0.197(4) Uani 1 1 d . . .
F11 F 1.0677(2) 1.2145(2) 0.17381(6) 0.1092(14) Uani 1 1 d . . .
F12 F 0.9907(3) 1.2264(4) 0.16830(8) 0.170(3) Uani 1 1 d . . .
Mg1 Mg 0.93110(6) 1.02071(6) 0.11208(2) 0.0325(3) Uani 1 1 d . . .
P1 P 1 1 0.15273(3) 0.0306(4) Uani 1 3 d S . .
P2 P 1 1 0.05557(3) 0.0452(5) Uani 1 3 d S . .
C23 C 0.62960(19) 0.37656(19) 1.03706(7) 0.0353(8) Uani 1 1 d . . .
H23A H 0.6076 0.3563 1.0527 0.042 Uiso 1 1 calc R . .
H23B H 0.6622 0.4216 1.0404 0.042 Uiso 1 1 calc R . .
C24 C 0.53100(19) 0.37153(18) 1.02855(7) 0.0396(9) Uani 1 1 d . . .
C25 C 0.4765(2) 0.3516(2) 1.01353(8) 0.0466(10) Uani 1 1 d . . .
H25 H 0.4784 0.3427 0.9965 0.056 Uiso 1 1 calc R . .
C26 C 0.4206(2) 0.3448(2) 1.02312(9) 0.0510(11) Uani 1 1 d . . .
C27 C 0.4149(2) 0.3567(2) 1.04769(10) 0.0546(12) Uani 1 1 d . . .
H27 H 0.3758 0.351 1.0542 0.066 Uiso 1 1 calc R . .
C28 C 0.4687(2) 0.3775(2) 1.06227(9) 0.0524(11) Uani 1 1 d . . .
C29 C 0.5255(2) 0.3860(2) 1.05306(8) 0.0420(9) Uani 1 1 d . . .
H29 H 0.5617 0.402 1.0636 0.05 Uiso 1 1 calc R . .
C30 C 0.3635(2) 0.3241(3) 1.00706(11) 0.0693(15) Uani 1 1 d . . .
C31 C 0.4646(3) 0.3895(4) 1.08945(10) 0.0747(17) Uani 1 1 d . . .
N3 N 0.58381(16) 0.37284(16) 1.01856(6) 0.0395(8) Uani 1 1 d . . .
F16 F 0.4518(4) 0.3422(3) 1.10303(8) 0.186(3) Uani 1 1 d . . .
F17 F 0.4209(2) 0.4045(3) 1.09430(8) 0.142(2) Uani 1 1 d . . .
F18 F 0.5173(2) 0.4361(3) 1.09825(8) 0.151(2) Uani 1 1 d . . .
Mg2 Mg 0.60950(7) 0.36966(7) 0.98283(2) 0.0468(4) Uani 1 1 d . . .
P3 P 0.6667 0.3333 1.02353(3) 0.0350(4) Uani 1 3 d S . .
C32 C 0.5864(3) 0.2820(3) 0.93964(9) 0.0740(16) Uani 1 1 d . . .
H32A H 0.5576 0.2956 0.9321 0.089 Uiso 1 1 calc R . .
H32B H 0.5715 0.2379 0.9338 0.089 Uiso 1 1 calc R . .
C33 C 0.5107(2) 0.2357(2) 0.97264(9) 0.0536(12) Uani 1 1 d . . .
C34 C 0.4618(3) 0.2029(2) 0.95535(10) 0.0653(15) Uani 1 1 d . . .
H34 H 0.4712 0.2087 0.9382 0.078 Uiso 1 1 calc R . .
C35 C 0.3990(3) 0.1613(2) 0.96330(12) 0.0651(15) Uani 1 1 d . . .
C36 C 0.3838(3) 0.1507(2) 0.98729(13) 0.0681(16) Uani 1 1 d . . .
H36 H 0.3412 0.1216 0.9922 0.082 Uiso 1 1 calc R . .
C37 C 0.4317(2) 0.1833(2) 1.00511(10) 0.0560(12) Uani 1 1 d . . .
C38 C 0.4940(2) 0.2256(2) 0.99744(9) 0.0526(11) Uani 1 1 d . . .
H38 H 0.526 0.2481 1.0096 0.063 Uiso 1 1 calc R . .
C39 C 0.3494(4) 0.1240(3) 0.94405(14) 0.095(3) Uani 1 1 d . . .
C40 C 0.4176(2) 0.1723(3) 1.03193(12) 0.0701(15) Uani 1 1 d . . .
N4 N 0.5757(2) 0.2786(2) 0.96648(7) 0.0575(10) Uani 1 1 d . . .
F19 F 0.3556(2) 0.16008(18) 0.92419(8) 0.1061(14) Uani 1 1 d . . .
F20 F 0.2898(2) 0.09761(19) 0.95257(9) 0.1183(17) Uani 1 1 d . . .
F21 F 0.3587(3) 0.07699(19) 0.93492(9) 0.140(2) Uani 1 1 d . . .
F22 F 0.45540(19) 0.21885(16) 1.04641(6) 0.0968(12) Uani 1 1 d . . .
F23 F 0.4228(4) 0.1244(2) 1.04012(10) 0.179(3) Uani 1 1 d . . .
F24 F 0.3593(2) 0.1574(5) 1.03766(10) 0.222(4) Uani 1 1 d . . .
P4 P 0.6667 0.3333 0.92633(4) 0.0850(9) Uani 1 3 d S . .
C19 C 0.8318(2) 1.0204(3) 0.07402(10) 0.0632(14) Uani 1 1 d . . .
H19A H 0.8014 0.9753 0.0783 0.076 Uiso 1 1 calc R . .
H19B H 0.8542 1.0216 0.0585 0.076 Uiso 1 1 calc R . .
C20 C 0.7973(3) 1.0578(3) 0.07117(13) 0.0844(19) Uani 1 1 d . . .
C21 C 0.8103(7) 1.0974(7) 0.0941(3) 0.079(5) Uiso 0.47(2) 1 d P . .
C21B C 0.8400(6) 1.1203(5) 0.0820(2) 0.065(4) Uiso 0.53(2) 1 d P . .
C22 C 0.8721(2) 1.1065(2) 0.10332(10) 0.0560(12) Uani 1 1 d . . .
O1 O 0.87753(13) 1.05183(13) 0.09406(5) 0.0431(7) Uani 1 1 d . . .
C41 C 0.5186(3) 0.3889(3) 0.94510(11) 0.0844(19) Uani 1 1 d . . .
H41A H 0.4826 0.3463 0.9496 0.101 Uiso 1 1 calc R . .
H41B H 0.5372 0.385 0.9293 0.101 Uiso 1 1 calc R . .
C42 C 0.4962(4) 0.4362(3) 0.94263(13) 0.097(2) Uani 1 1 d . . .
H42A H 0.4496 0.4143 0.9397 0.117 Uiso 1 1 calc R . .
H42B H 0.5184 0.4662 0.9288 0.117 Uiso 1 1 calc R . .
C43 C 0.5133(3) 0.4717(3) 0.96745(13) 0.0753(17) Uani 1 1 d . . .
H43A H 0.5201 0.5155 0.9657 0.09 Uiso 1 1 calc R . .
H43B H 0.4798 0.4482 0.98 0.09 Uiso 1 1 calc R . .
C44 C 0.5735(2) 0.4728(2) 0.97365(10) 0.0597(13) Uani 1 1 d . . .
H44A H 0.6103 0.5097 0.9656 0.072 Uiso 1 1 calc R . .
H44B H 0.5805 0.4763 0.9918 0.072 Uiso 1 1 calc R . .
O2 O 0.56695(16) 0.41315(16) 0.96458(6) 0.0600(9) 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C46 C45 C46 118.3(6) 3_765 .
C45 C46 C45 121.6(6) 2_645 .
C58 C54 C55 80.5 . .
C58 C54 C53 153.1 . .
C55 C54 C53 123.8 . .
C58 C54 C53 54.80(8) . 11
C55 C54 C53 127.86(7) . 11
C53 C54 C53 106.72(6) . 11
C58 C53 C54 118.85(12) 12 .
C58 C53 C54 45.38(8) 12 12
C54 C53 C54 163.05(12) . 12
C54 C55 C56 121.1 . .
C54 C55 C58 46.6 . .
C56 C55 C58 167.6 . .
C57 C56 C55 116.7 . .
C56 C57 C58 116.56(10) . 12
C54 C58 C53 79.82(11) . 11
C54 C58 C57 156.12(11) . 11
C53 C58 C57 122.1(2) 11 11
C54 C58 C55 53 . .
C53 C58 C55 125.83(15) 11 .
C57 C58 C55 110.04(10) 11 .
N1 C1 P1 104.8(2) . .
N1 C2 C3 120.1(4) . .
N1 C2 C7 123.3(4) . .
C3 C2 C7 116.5(4) . .
C4 C3 C2 122.1(4) . .
C5 C4 C3 120.5(4) . .
C5 C4 C8 119.7(4) . .
C3 C4 C8 119.8(4) . .
C6 C5 C4 119.0(4) . .
C5 C6 C7 121.4(4) . .
C5 C6 C9 120.4(5) . .
C7 C6 C9 118.2(5) . .
C2 C7 C6 120.4(4) . .
F1B C8 F2B 102.8(5) . .
F1B C8 F3B 106.7(5) . .
F2B C8 F3B 106.2(4) . .
F1B C8 F1 127.5(5) . .
F2B C8 F1 70.1(3) . .
F3B C8 F1 38.54(17) . .
F1B C8 F3 67.3(3) . .
F2B C8 F3 37.5(2) . .
F3B C8 F3 127.2(4) . .
F1 C8 F3 101.4(4) . .
F1B C8 F2 37.4(2) . .
F2B C8 F2 133.1(5) . .
F3B C8 F2 76.5(4) . .
F1 C8 F2 110.7(5) . .
F3 C8 F2 103.0(4) . .
F1B C8 C4 115.9(4) . .
F2B C8 C4 110.2(5) . .
F3B C8 C4 114.1(5) . .
F1 C8 C4 115.1(5) . .
F3 C8 C4 114.9(5) . .
F2 C8 C4 110.8(5) . .
F6 C9 F5 103.9(7) . .
F6 C9 F4 111.5(8) . .
F5 C9 F4 99.0(5) . .
F6 C9 C6 117.0(5) . .
F5 C9 C6 111.5(7) . .
F4 C9 C6 112.2(6) . .
N2 C10 P2 121.4(3) . .
C16 C11 N2 119.4(3) . .
C16 C11 C12 117.0(4) . .
N2 C11 C12 123.6(4) . .
C11 C12 C13 119.7(4) . .
C14 C13 C12 121.3(4) . .
C14 C13 C17 121.4(4) . .
C12 C13 C17 117.3(4) . .
C13 C14 C15 119.8(4) . .
C14 C15 C16 119.6(4) . .
C14 C15 C18 120.8(4) . .
C16 C15 C18 119.6(4) . .
C11 C16 C15 122.5(4) . .
F9 C17 F7 106.1(4) . .
F9 C17 F8 108.0(4) . .
F7 C17 F8 107.1(5) . .
F9 C17 C13 112.8(5) . .
F7 C17 C13 110.8(4) . .
F8 C17 C13 111.8(4) . .
F10 C18 F11 108.2(5) . .
F10 C18 F12 100.6(6) . .
F11 C18 F12 103.1(5) . .
F10 C18 C15 115.0(5) . .
F11 C18 C15 116.3(4) . .
F12 C18 C15 111.9(5) . .
C2 N1 C1 114.6(3) . .
C2 N1 Mg1 130.6(3) . .
C1 N1 Mg1 114.6(2) . .
C11 N2 C10 111.9(3) . .
C11 N2 Mg1 113.2(2) . 3_675
C10 N2 Mg1 113.2(2) . 3_675
C11 N2 Mg1 106.7(2) . .
C10 N2 Mg1 106.4(2) . .
Mg1 N2 Mg1 104.66(14) 3_675 .
N1 Mg1 O1 101.36(13) . .
N1 Mg1 N2 117.71(13) . 2_765
O1 Mg1 N2 107.38(13) . 2_765
N1 Mg1 N2 127.56(14) . .
O1 Mg1 N2 96.09(13) . .
N2 Mg1 N2 102.97(18) 2_765 .
N1 Mg1 P1 59.94(9) . .
O1 Mg1 P1 159.23(10) . .
N2 Mg1 P1 90.51(9) 2_765 .
N2 Mg1 P1 89.86(9) . .
N1 Mg1 Mg1 108.29(9) . 3_675
O1 Mg1 Mg1 133.40(10) . 3_675
N2 Mg1 Mg1 89.75(9) 2_765 3_675
N2 Mg1 Mg1 37.33(9) . 3_675
P1 Mg1 Mg1 54.77(2) . 3_675
N1 Mg1 Mg1 102.68(9) . 2_765
O1 Mg1 Mg1 144.85(9) . 2_765
N2 Mg1 Mg1 38.01(9) 2_765 2_765
N2 Mg1 Mg1 89.20(9) . 2_765
P1 Mg1 Mg1 54.77(2) . 2_765
Mg1 Mg1 Mg1 60 3_675 2_765
C1 P1 C1 105.70(14) 3_675 2_765
C1 P1 C1 105.70(14) 3_675 .
C1 P1 C1 105.70(14) 2_765 .
C1 P1 Mg1 71.88(12) 3_675 3_675
C1 P1 Mg1 133.66(13) 2_765 3_675
C1 P1 Mg1 119.72(13) . 3_675
C1 P1 Mg1 119.72(13) 3_675 2_765
C1 P1 Mg1 71.88(12) 2_765 2_765
C1 P1 Mg1 133.66(13) . 2_765
Mg1 P1 Mg1 70.47(5) 3_675 2_765
C1 P1 Mg1 133.66(13) 3_675 .
C1 P1 Mg1 119.72(13) 2_765 .
C1 P1 Mg1 71.88(12) . .
Mg1 P1 Mg1 70.47(5) 3_675 .
Mg1 P1 Mg1 70.47(5) 2_765 .
C10 P2 C10 106.49(15) 3_675 .
C10 P2 C10 106.49(15) 3_675 2_765
C10 P2 C10 106.49(15) . 2_765
N3 C23 P3 105.2(2) . .
N3 C24 C29 125.0(4) . .
N3 C24 C25 118.7(4) . .
C29 C24 C25 116.3(4) . .
C26 C25 C24 121.1(4) . .
C25 C26 C27 122.1(4) . .
C25 C26 C30 120.6(5) . .
C27 C26 C30 117.3(4) . .
C26 C27 C28 116.8(4) . .
C29 C28 C27 122.3(5) . .
C29 C28 C31 118.7(4) . .
C27 C28 C31 119.0(5) . .
C28 C29 C24 121.3(4) . .
F15 C30 F13 114.0(5) . .
F15 C30 F14 107.4(4) . .
F13 C30 F14 90.5(4) . .
F15 C30 C26 118.2(5) . .
F13 C30 C26 112.6(4) . .
F14 C30 C26 110.5(4) . .
F16 C31 F18 105.2(6) . .
F16 C31 F17 105.7(6) . .
F18 C31 F17 105.4(6) . .
F16 C31 C28 113.6(6) . .
F18 C31 C28 113.2(5) . .
F17 C31 C28 113.0(5) . .
C24 N3 C23 113.5(3) . .
C24 N3 Mg2 131.9(3) . .
C23 N3 Mg2 114.5(2) . .
N3 Mg2 O2 101.32(15) . .
N3 Mg2 N4 117.83(16) . .
O2 Mg2 N4 107.41(16) . .
N3 Mg2 N4 127.61(16) . 3_665
O2 Mg2 N4 97.35(16) . 3_665
N4 Mg2 N4 102.0(2) . 3_665
N3 Mg2 P3 60.17(10) . .
O2 Mg2 P3 159.71(12) . .
N4 Mg2 P3 89.82(11) . .
N4 Mg2 P3 89.20(11) 3_665 .
N3 Mg2 Mg2 108.41(10) . 3_665
O2 Mg2 Mg2 133.93(12) . 3_665
N4 Mg2 Mg2 88.97(12) . 3_665
N4 Mg2 Mg2 36.60(11) 3_665 3_665
P3 Mg2 Mg2 54.69(3) . 3_665
N3 Mg2 Mg2 102.80(10) . 2_655
O2 Mg2 Mg2 144.21(11) . 2_655
N4 Mg2 Mg2 37.25(12) . 2_655
N4 Mg2 Mg2 88.45(12) 3_665 2_655
P3 Mg2 Mg2 54.69(3) . 2_655
Mg2 Mg2 Mg2 60 3_665 2_655
C23 P3 C23 105.14(14) 3_665 2_655
C23 P3 C23 105.14(14) 3_665 .
C23 P3 C23 105.14(14) 2_655 .
C23 P3 Mg2 120.52(13) 3_665 2_655
C23 P3 Mg2 72.20(12) 2_655 2_655
C23 P3 Mg2 133.58(13) . 2_655
C23 P3 Mg2 72.20(12) 3_665 3_665
C23 P3 Mg2 133.58(13) 2_655 3_665
C23 P3 Mg2 120.52(13) . 3_665
Mg2 P3 Mg2 70.61(6) 2_655 3_665
C23 P3 Mg2 133.58(13) 3_665 .
C23 P3 Mg2 120.52(13) 2_655 .
C23 P3 Mg2 72.20(12) . .
Mg2 P3 Mg2 70.61(6) 2_655 .
Mg2 P3 Mg2 70.61(6) 3_665 .
N4 C32 P4 121.2(4) . .
C38 C33 C34 117.2(5) . .
C38 C33 N4 118.2(4) . .
C34 C33 N4 124.6(5) . .
C33 C34 C35 120.3(5) . .
C36 C35 C34 121.9(5) . .
C36 C35 C39 119.9(6) . .
C34 C35 C39 118.0(6) . .
C35 C36 C37 119.2(6) . .
C38 C37 C36 119.4(5) . .
C38 C37 C40 119.2(4) . .
C36 C37 C40 121.3(5) . .
C33 C38 C37 121.9(4) . .
F20 C39 F19 109.3(5) . .
F20 C39 F21 108.5(6) . .
F19 C39 F21 103.9(6) . .
F20 C39 C35 113.3(7) . .
F19 C39 C35 111.7(6) . .
F21 C39 C35 109.7(5) . .
F22 C40 F23 103.1(6) . .
F22 C40 F24 106.8(6) . .
F23 C40 F24 104.1(7) . .
F22 C40 C37 115.8(4) . .
F23 C40 C37 112.2(5) . .
F24 C40 C37 113.6(5) . .
C33 N4 C32 111.8(4) . .
C33 N4 Mg2 111.7(3) . .
C32 N4 Mg2 112.8(3) . .
C33 N4 Mg2 106.3(3) . 2_655
C32 N4 Mg2 107.6(3) . 2_655
Mg2 N4 Mg2 106.15(17) . 2_655
C32 P4 C32 105.81(19) 2_655 .
C32 P4 C32 105.81(19) 2_655 3_665
C32 P4 C32 105.81(18) . 3_665
O1 C19 C20 105.3(4) . .
C21B C20 C21 36.3(6) . .
C21B C20 C19 105.1(6) . .
C21 C20 C19 107.1(6) . .
C21B C21 C22 74.0(13) . .
C21B C21 C20 69.5(12) . .
C22 C21 C20 104.4(10) . .
C21 C21B C20 74.2(12) . .
C21 C21B C22 70.2(12) . .
C20 C21B C22 104.7(8) . .
O1 C22 C21 106.6(6) . .
O1 C22 C21B 102.9(5) . .
C21 C22 C21B 35.8(6) . .
C19 O1 C22 109.5(3) . .
C19 O1 Mg1 128.1(3) . .
C22 O1 Mg1 121.6(2) . .
O2 C41 C42 106.2(5) . .
C41 C42 C43 104.5(5) . .
C44 C43 C42 101.2(5) . .
O2 C44 C43 106.7(4) . .
C44 O2 C41 108.1(4) . .
C44 O2 Mg2 120.7(3) . .
C41 O2 Mg2 130.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C45 C46 1.366(8) 3_765
C45 C46 1.413(9) .
C46 C45 1.366(8) 2_645
F1 C8 1.315(6) .
F2 C8 1.378(8) .
F3 C8 1.357(7) .
F1B C8 1.218(7) .
F2B C8 1.280(7) .
F3B C8 1.290(6) .
F13 C30 1.317(6) .
F14 C30 1.354(6) .
F15 C30 1.174(6) .
C54 C58 1.1677 .
C54 C55 1.2839 .
C54 C53 1.3482 .
C54 C53 1.615(3) 11
C53 C58 1.341(2) 12
C53 C54 1.615(3) 12
C55 C56 1.4411 .
C55 C58 1.5857 .
C56 C57 1.4205 .
C57 C58 1.437(3) 12
C58 C53 1.341(2) 11
C58 C57 1.437(3) 11
C1 N1 1.448(5) .
C1 P1 1.832(4) .
C2 N1 1.386(5) .
C2 C3 1.393(6) .
C2 C7 1.407(6) .
C3 C4 1.392(6) .
C4 C5 1.378(7) .
C4 C8 1.478(7) .
C5 C6 1.358(7) .
C6 C7 1.411(7) .
C6 C9 1.482(8) .
C9 F6 1.261(7) .
C9 F5 1.340(9) .
C9 F4 1.349(9) .
C10 N2 1.484(5) .
C10 P2 1.839(4) .
C11 C16 1.385(6) .
C11 N2 1.409(5) .
C11 C12 1.411(6) .
C12 C13 1.415(6) .
C13 C14 1.359(6) .
C13 C17 1.511(6) .
C14 C15 1.377(6) .
C15 C16 1.396(6) .
C15 C18 1.457(7) .
C17 F9 1.303(6) .
C17 F7 1.320(6) .
C17 F8 1.327(6) .
C18 F10 1.286(6) .
C18 F11 1.288(6) .
C18 F12 1.315(7) .
N1 Mg1 2.032(3) .
N2 Mg1 2.130(3) 3_675
N2 Mg1 2.164(3) .
Mg1 O1 2.039(3) .
Mg1 N2 2.130(3) 2_765
Mg1 P1 2.9458(16) .
Mg1 Mg1 3.399(2) 3_675
Mg1 Mg1 3.399(2) 2_765
P1 C1 1.832(4) 3_675
P1 C1 1.832(4) 2_765
P1 Mg1 2.9458(16) 3_675
P1 Mg1 2.9458(16) 2_765
P2 C10 1.839(4) 3_675
P2 C10 1.839(4) 2_765
C23 N3 1.460(5) .
C23 P3 1.833(4) .
C24 N3 1.370(5) .
C24 C29 1.393(6) .
C24 C25 1.410(6) .
C25 C26 1.378(6) .
C26 C27 1.381(7) .
C26 C30 1.488(7) .
C27 C28 1.382(7) .
C28 C29 1.375(6) .
C28 C31 1.510(7) .
C31 F16 1.261(7) .
C31 F18 1.296(8) .
C31 F17 1.299(7) .
N3 Mg2 2.042(4) .
Mg2 O2 2.052(3) .
Mg2 N4 2.119(4) .
Mg2 N4 2.152(4) 3_665
Mg2 P3 2.9539(18) .
Mg2 Mg2 3.414(3) 3_665
Mg2 Mg2 3.414(3) 2_655
P3 C23 1.833(4) 3_665
P3 C23 1.833(4) 2_655
P3 Mg2 2.9539(18) 2_655
P3 Mg2 2.9539(18) 3_665
C32 N4 1.468(6) .
C32 P4 1.847(6) .
C33 C38 1.386(7) .
C33 C34 1.401(6) .
C33 N4 1.421(7) .
C34 C35 1.404(8) .
C35 C36 1.337(9) .
C35 C39 1.499(8) .
C36 C37 1.405(7) .
C37 C38 1.394(7) .
C37 C40 1.482(8) .
C39 F20 1.332(9) .
C39 F19 1.343(8) .
C39 F21 1.357(7) .
C40 F22 1.298(6) .
C40 F23 1.299(8) .
C40 F24 1.305(7) .
N4 Mg2 2.152(4) 2_655
P4 C32 1.847(6) 2_655
P4 C32 1.847(6) 3_665
C19 O1 1.460(5) .
C19 C20 1.513(8) .
C20 C21B 1.458(12) .
C20 C21 1.498(15) .
C21 C21B 0.921(15) .
C21 C22 1.482(14) .
C21B C22 1.514(12) .
C22 O1 1.477(5) .
C41 O2 1.459(6) .
C41 C42 1.496(9) .
C42 C43 1.533(9) .
C43 C44 1.481(7) .
C44 O2 1.453(6) .
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
1 0.333 0.667 0.167 1181.9 431.3
2 0.000 1.000 0.500 1176.9 431.0
3 0.000 0.500 0.500 64.0 3.5
4 -0.333 0.333 0.833 1182.1 431.4
5 0.167 0.833 0.833 62.9 3.4
6 0.167 0.333 0.833 62.5 3.5
7 0.333 0.167 0.167 62.5 3.5
8 0.500 0.500 0.500 63.3 3.4
9 0.500 1.000 0.500 63.0 3.4
10 0.667 0.833 0.833 62.5 3.5
11 0.833 0.167 0.167 62.9 3.4
12 0.833 0.667 0.167 62.5 3.5
