#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:02:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178882 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/11/4111102.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_4111102
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 Mn3 N6 O3 P2'
_chemical_formula_weight         1968.02
_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             2006-07-04T15:23:45-00:00
_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                   24.1780(16)
_cell_length_b                   24.1780(16)
_cell_length_c                   54.747(8)
_cell_measurement_reflns_used    8136
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.23
_cell_volume                     27716(5)
_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      133(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0342
_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       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            89234
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.8513
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       irregular
_exptl_crystal_F_000             11700
_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         0.501
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         10839
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1147P)²+6.2783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                7854
_reflns_number_total             10839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja065597isi20060914_094925.cif
_cod_data_source_block           jhmnm
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4111102
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
Mn1 Mn 0.93204(2) 0.02037(2) 0.112513(8) 0.03703(16) Uani 1 1 d . . .
Mn2 Mn 0.60974(3) 0.36881(3) 0.984395(9) 0.04410(17) Uani 1 1 d . . .
N1 N 0.90302(13) 0.01882(12) 0.14805(5) 0.0383(6) Uani 1 1 d . . .
N2 N 1.02186(13) 0.08982(13) 0.09497(5) 0.0420(7) Uani 1 1 d . . .
N3 N 0.58442(12) 0.37320(13) 1.02001(5) 0.0381(6) Uani 1 1 d . . .
N4 N 0.57434(15) 0.27760(15) 0.96718(5) 0.0509(8) Uani 1 1 d . . .
O1 O 0.87660(11) 0.05496(11) 0.09381(4) 0.0511(6) Uani 1 1 d . . .
O2 O 0.56581(13) 0.41535(13) 0.96501(5) 0.0584(7) Uani 1 1 d . . .
P1 P 1 0 0.15291(2) 0.0330(3) Uani 1 3 d S . .
P2 P 1 0 0.05594(3) 0.0582(5) Uani 1 3 d S . .
P3 P 0.6667 0.3333 1.02469(3) 0.0356(3) Uani 1 3 d S . .
P4 P 0.6667 0.3333 0.92795(3) 0.0726(6) Uani 1 3 d S . .
C1 C 0.95347(15) 0.03342(15) 0.16612(6) 0.0363(7) Uani 1 1 d . . .
H1A H 0.9349 0.0132 0.182 0.044 Uiso 1 1 calc R . .
H1B H 0.9804 0.0801 0.1685 0.044 Uiso 1 1 calc R . .
C2 C 0.84712(16) 0.01024(16) 0.15739(6) 0.0411(8) Uani 1 1 d . . .
C3 C 0.79141(17) -0.01970(17) 0.14298(7) 0.0468(8) Uani 1 1 d . . .
H3 H 0.7941 -0.031 0.1266 0.056 Uiso 1 1 calc R . .
C4 C 0.73260(18) -0.0330(2) 0.15235(8) 0.0623(11) Uani 1 1 d . A .
C5 C 0.7258(2) -0.0182(3) 0.17610(9) 0.0777(14) Uani 1 1 d . . .
H5 H 0.6851 -0.0284 0.1824 0.093 Uiso 1 1 calc R . .
C6 C 0.7797(2) 0.0117(3) 0.19033(8) 0.0739(13) Uani 1 1 d . . .
C7 C 0.83923(18) 0.02676(19) 0.18149(7) 0.0560(10) Uani 1 1 d . . .
H7 H 0.8755 0.0486 0.1918 0.067 Uiso 1 1 calc R . .
C8 C 0.6748(2) -0.0665(3) 0.13636(11) 0.0812(15) Uani 1 1 d . . .
C9 C 0.7749(3) 0.0295(4) 0.21614(12) 0.120(3) Uani 1 1 d . . .
C10 C 1.01462(19) 0.07647(18) 0.06834(6) 0.0522(9) Uani 1 1 d . . .
H10A H 1.0539 0.1102 0.0604 0.063 Uiso 1 1 calc R . .
H10B H 0.9791 0.0826 0.0627 0.063 Uiso 1 1 calc R . .
C11 C 1.03236(15) 0.15182(16) 0.10067(6) 0.0433(8) Uani 1 1 d . . .
C12 C 1.03604(16) 0.19622(18) 0.08300(7) 0.0502(9) Uani 1 1 d . . .
H12 H 1.0334 0.1861 0.0661 0.06 Uiso 1 1 calc R . .
C13 C 1.04351(17) 0.25439(18) 0.09028(8) 0.0551(10) Uani 1 1 d . . .
C14 C 1.04819(18) 0.27147(19) 0.11440(8) 0.0576(10) Uani 1 1 d . . .
H14 H 1.0537 0.3118 0.1191 0.069 Uiso 1 1 calc R . .
C15 C 1.04466(17) 0.22809(17) 0.13179(7) 0.0513(9) Uani 1 1 d . B .
C16 C 1.03764(16) 0.17007(16) 0.12494(6) 0.0448(8) Uani 1 1 d . . .
H16 H 1.0364 0.1417 0.1372 0.054 Uiso 1 1 calc R . .
C17 C 1.0432(2) 0.2992(2) 0.07119(9) 0.0711(13) Uani 1 1 d . . .
C18 C 1.0479(2) 0.2443(2) 0.15830(9) 0.0661(11) Uani 1 1 d D . .
C19 C 0.8308(2) 0.0232(2) 0.07418(9) 0.0731(13) Uani 1 1 d . . .
H19A H 0.8005 -0.0218 0.0785 0.088 Uiso 1 1 calc R . .
H19B H 0.853 0.0241 0.0589 0.088 Uiso 1 1 calc R . .
C20 C 0.7962(3) 0.0603(3) 0.07126(13) 0.113(2) Uani 1 1 d . . .
C21 C 0.8102(5) 0.1006(5) 0.0940(2) 0.087(3) Uiso 0.5 1 d P . .
C21B C 0.8393(4) 0.1239(4) 0.08227(17) 0.063(2) Uiso 0.5 1 d P . .
C22 C 0.87167(19) 0.10917(19) 0.10314(8) 0.0620(11) Uani 1 1 d . . .
C23 C 0.63109(16) 0.37770(16) 1.03815(6) 0.0395(7) Uani 1 1 d . . .
H23A H 0.6099 0.3583 1.0538 0.047 Uiso 1 1 calc R . .
H23B H 0.664 0.4228 1.041 0.047 Uiso 1 1 calc R . .
C24 C 0.53107(15) 0.37116(14) 1.02947(6) 0.0391(7) Uani 1 1 d . . .
C25 C 0.47698(16) 0.35194(15) 1.01455(6) 0.0431(8) Uani 1 1 d . . .
H25 H 0.4795 0.3438 0.9977 0.052 Uiso 1 1 calc R . .
C26 C 0.42083(16) 0.34459(16) 1.02361(7) 0.0481(9) Uani 1 1 d . C .
C27 C 0.41432(18) 0.35574(18) 1.04781(8) 0.0555(10) Uani 1 1 d . . .
H27 H 0.3749 0.3493 1.054 0.067 Uiso 1 1 calc R . .
C28 C 0.46730(18) 0.37663(18) 1.06277(7) 0.0538(9) Uani 1 1 d . D .
C29 C 0.52472(16) 0.38502(16) 1.05383(6) 0.0438(8) Uani 1 1 d . . .
H29 H 0.5605 0.4005 1.0645 0.053 Uiso 1 1 calc R . .
C30 C 0.3651(2) 0.3236(2) 1.00683(10) 0.0727(13) Uani 1 1 d D . .
C31 C 0.4620(2) 0.3878(3) 1.08923(9) 0.0727(13) Uani 1 1 d D . .
C32 C 0.5870(2) 0.2820(2) 0.94063(7) 0.0634(11) Uani 1 1 d . . .
H32A H 0.5584 0.2953 0.9329 0.076 Uiso 1 1 calc R . .
H32B H 0.5728 0.2382 0.9348 0.076 Uiso 1 1 calc R . .
C33 C 0.50976(18) 0.23530(17) 0.97296(7) 0.0493(9) Uani 1 1 d . . .
C34 C 0.4611(2) 0.20260(18) 0.95582(8) 0.0594(11) Uani 1 1 d . . .
H34 H 0.4706 0.2091 0.9389 0.071 Uiso 1 1 calc R . .
C35 C 0.3989(2) 0.16066(18) 0.96342(9) 0.0606(11) Uani 1 1 d . . .
C36 C 0.38264(19) 0.15008(18) 0.98742(9) 0.0632(12) Uani 1 1 d . . .
H36 H 0.3398 0.1213 0.9922 0.076 Uiso 1 1 calc R . .
C37 C 0.43020(18) 0.18245(17) 1.00502(8) 0.0551(10) Uani 1 1 d . E .
C38 C 0.49175(17) 0.22392(17) 0.99766(7) 0.0506(9) Uani 1 1 d . . .
H38 H 0.5235 0.2458 1.0098 0.061 Uiso 1 1 calc R . .
C39 C 0.3493(3) 0.1236(2) 0.94427(11) 0.0845(16) Uani 1 1 d . . .
C40 C 0.41527(19) 0.1702(2) 1.03126(9) 0.0718(13) Uani 1 1 d D . .
C41 C 0.5157(2) 0.3891(2) 0.94625(8) 0.0772(14) Uani 1 1 d . . .
H41A H 0.4802 0.3469 0.9513 0.093 Uiso 1 1 calc R . .
H41B H 0.5331 0.3843 0.9305 0.093 Uiso 1 1 calc R . .
C42 C 0.4933(3) 0.4368(3) 0.94393(10) 0.0920(17) Uani 1 1 d . . .
H42A H 0.515 0.4664 0.9302 0.11 Uiso 1 1 calc R . .
H42B H 0.4466 0.4149 0.9412 0.11 Uiso 1 1 calc R . .
C43 C 0.5108(2) 0.4720(2) 0.96772(9) 0.0692(12) Uani 1 1 d . . .
H43A H 0.4777 0.4485 0.9803 0.083 Uiso 1 1 calc R . .
H43B H 0.5166 0.5153 0.9658 0.083 Uiso 1 1 calc R . .
C44 C 0.57255(19) 0.47496(18) 0.97421(8) 0.0600(10) Uani 1 1 d . . .
H44A H 0.6091 0.5121 0.9663 0.072 Uiso 1 1 calc R . .
H44B H 0.5792 0.4782 0.9921 0.072 Uiso 1 1 calc R . .
C45 C 0.9807(5) 0.0454(5) 0.23064(8) 0.110(2) Uani 1 1 d . . .
H45 H 0.9675 0.0764 0.2305 0.132 Uiso 1 1 calc R . .
C46 C 0.9345(4) -0.0196(5) 0.23070(8) 0.109(2) Uani 1 1 d . . .
H46 H 0.8903 -0.0328 0.2308 0.131 Uiso 1 1 calc R . .
C53 C 0.9572(6) 0.0693(4) 0.99802(16) 0.078(4) Uani 0.33 1 d PG . .
C54 C 1.0141(4) 0.1266(5) 1.00080(17) 0.083(5) Uani 0.33 1 d PG . .
C55 C 1.0135(4) 0.1800(4) 1.00984(17) 0.081(4) Uani 0.33 1 d PG . .
C56 C 0.9560(5) 0.1761(4) 1.01610(17) 0.064(3) Uani 0.33 1 d PG . .
C57 C 0.8990(4) 0.1188(4) 1.01333(18) 0.081(4) Uani 0.33 1 d PG . .
C58 C 0.8996(4) 0.0654(3) 1.00429(17) 0.078(4) Uani 0.33 1 d PG . .
F1 F 0.6260(5) -0.0654(12) 0.1441(4) 0.143(8) Uani 0.5 1 d P A 1
F2 F 0.6538(6) -0.1294(4) 0.1345(4) 0.106(4) Uani 0.5 1 d P A 1
F3 F 0.6848(5) -0.0464(7) 0.11341(19) 0.099(3) Uani 0.5 1 d P A 1
F1A F 0.6806(7) -0.0961(16) 0.1200(4) 0.173(8) Uani 0.5 1 d P A 2
F2A F 0.6596(11) -0.0264(7) 0.1280(5) 0.181(7) Uani 0.5 1 d P A 2
F3A F 0.6217(9) -0.1050(14) 0.1488(3) 0.201(12) Uani 0.5 1 d P A 2
F4 F 0.7192(3) -0.0155(3) 0.22699(8) 0.183(2) Uani 1 1 d . . .
F5 F 0.7641(2) 0.0776(2) 0.21674(8) 0.1610(18) Uani 1 1 d . . .
F6 F 0.8202(3) 0.0423(4) 0.22931(7) 0.249(4) Uani 1 1 d . . .
F7 F 0.98451(14) 0.28318(16) 0.06481(6) 0.1121(12) Uani 1 1 d . . .
F8 F 1.07240(15) 0.29671(14) 0.05071(5) 0.0964(10) Uani 1 1 d . . .
F9 F 1.07135(16) 0.35868(14) 0.07769(6) 0.1013(10) Uani 1 1 d . . .
F10 F 1.0602(13) 0.3002(8) 0.1614(3) 0.141(8) Uani 0.41(2) 1 d PD B 1
F11 F 1.0836(12) 0.2286(14) 0.1693(4) 0.120(8) Uani 0.41(2) 1 d PD B 1
F12 F 0.9904(8) 0.2093(13) 0.1669(4) 0.203(13) Uani 0.41(2) 1 d PD B 1
F10B F 1.0596(7) 0.2103(5) 0.17309(18) 0.078(3) Uani 0.59(2) 1 d PD B 2
F11B F 0.9955(6) 0.2370(11) 0.1669(2) 0.160(8) Uani 0.59(2) 1 d PD B 2
F12B F 1.0957(11) 0.3018(5) 0.1637(2) 0.170(8) Uani 0.59(2) 1 d PD B 2
F13 F 0.3726(5) 0.3020(7) 0.98648(17) 0.131(6) Uani 0.634(18) 1 d PD C 1
F14 F 0.3618(3) 0.3759(3) 0.99978(16) 0.084(3) Uani 0.634(18) 1 d PD C 1
F15 F 0.3097(3) 0.2917(7) 1.0175(2) 0.109(4) Uani 0.634(18) 1 d PD C 1
F13B F 0.3349(17) 0.354(2) 1.0081(7) 0.265(18) Uani 0.366(18) 1 d PD C 2
F14B F 0.3247(11) 0.2615(8) 1.0096(5) 0.158(10) Uani 0.366(18) 1 d PD C 2
F15B F 0.3737(7) 0.3223(10) 0.9838(2) 0.130(10) Uani 0.366(18) 1 d PD C 2
F16 F 0.4408(9) 0.3352(5) 1.10193(18) 0.162(5) Uani 0.80(3) 1 d PD D 1
F17 F 0.4214(5) 0.4086(7) 1.09352(14) 0.104(3) Uani 0.80(3) 1 d PD D 1
F18 F 0.5162(3) 0.4320(6) 1.09810(15) 0.141(5) Uani 0.80(3) 1 d PD D 1
F16B F 0.502(2) 0.4448(10) 1.0980(4) 0.123(16) Uani 0.20(3) 1 d PD D 2
F17B F 0.481(3) 0.358(3) 1.1040(4) 0.116(15) Uani 0.20(3) 1 d PD D 2
F18B F 0.4028(9) 0.365(3) 1.0964(4) 0.106(11) Uani 0.20(3) 1 d PD D 2
F19 F 0.35511(14) 0.15962(13) 0.92481(6) 0.0964(10) Uani 1 1 d . . .
F20 F 0.29080(15) 0.09777(14) 0.95230(7) 0.1157(12) Uani 1 1 d . . .
F21 F 0.35762(18) 0.07636(14) 0.93555(7) 0.1230(14) Uani 1 1 d . . .
F22 F 0.4555(2) 0.2160(2) 1.04515(8) 0.080(2) Uani 0.740(14) 1 d PD E 1
F23 F 0.4124(8) 0.1198(3) 1.03901(17) 0.188(6) Uani 0.740(14) 1 d PD E 1
F24 F 0.3601(3) 0.1639(9) 1.0360(2) 0.204(6) Uani 0.740(14) 1 d PD E 1
F22B F 0.3589(8) 0.1307(12) 1.0379(5) 0.136(13) Uani 0.260(14) 1 d PD E 2
F23B F 0.425(2) 0.2171(8) 1.0444(4) 0.26(2) Uani 0.260(14) 1 d PD E 2
F24B F 0.4414(11) 0.1376(12) 1.0413(4) 0.129(11) Uani 0.260(14) 1 d PD E 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 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'
Mn Mn 0.3368 0.7283 '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 Mn1 N2 119.36(10) . 2_645
N1 Mn1 O1 100.53(10) . .
N2 Mn1 O1 106.30(10) 2_645 .
N1 Mn1 N2 128.65(11) . .
N2 Mn1 N2 102.84(15) 2_645 .
O1 Mn1 N2 93.71(10) . .
N1 Mn1 P1 60.05(8) . .
N2 Mn1 P1 92.87(7) 2_645 .
O1 Mn1 P1 158.20(7) . .
N2 Mn1 P1 92.02(7) . .
N3 Mn2 N4 119.51(12) . .
N3 Mn2 O2 101.58(10) . .
N4 Mn2 O2 105.73(11) . .
N3 Mn2 N4 127.98(11) . 3_665
N4 Mn2 N4 102.27(17) . 3_665
O2 Mn2 N4 94.79(11) . 3_665
N3 Mn2 P3 60.06(8) . .
N4 Mn2 P3 91.96(8) . .
O2 Mn2 P3 159.66(8) . .
N4 Mn2 P3 91.09(8) 3_665 .
C2 N1 C1 115.2(3) . .
C2 N1 Mn1 131.3(2) . .
C1 N1 Mn1 113.36(19) . .
C11 N2 C10 112.6(3) . .
C11 N2 Mn1 113.5(2) . 3_765
C10 N2 Mn1 114.0(2) . 3_765
C11 N2 Mn1 107.3(2) . .
C10 N2 Mn1 107.4(2) . .
Mn1 N2 Mn1 101.05(11) 3_765 .
C24 N3 C23 115.1(3) . .
C24 N3 Mn2 130.9(2) . .
C23 N3 Mn2 114.0(2) . .
C33 N4 C32 112.8(3) . .
C33 N4 Mn2 112.0(2) . .
C32 N4 Mn2 113.3(2) . .
C33 N4 Mn2 107.6(2) . 2_655
C32 N4 Mn2 107.7(2) . 2_655
Mn2 N4 Mn2 102.64(12) . 2_655
C19 O1 C22 110.4(3) . .
C19 O1 Mn1 126.9(2) . .
C22 O1 Mn1 121.7(2) . .
C44 O2 C41 109.2(3) . .
C44 O2 Mn2 120.1(2) . .
C41 O2 Mn2 129.0(2) . .
C1 P1 C1 105.43(12) 2_645 .
C1 P1 C1 105.43(12) 2_645 3_765
C1 P1 C1 105.43(12) . 3_765
C1 P1 Mn1 119.04(10) 2_645 .
C1 P1 Mn1 72.83(10) . .
C1 P1 Mn1 134.52(10) 3_765 .
C1 P1 Mn1 72.83(10) 2_645 2_645
C1 P1 Mn1 134.52(10) . 2_645
C1 P1 Mn1 119.04(11) 3_765 2_645
Mn1 P1 Mn1 69.58(3) . 2_645
C1 P1 Mn1 134.52(10) 2_645 3_765
C1 P1 Mn1 119.04(11) . 3_765
C1 P1 Mn1 72.83(10) 3_765 3_765
Mn1 P1 Mn1 69.58(3) . 3_765
Mn1 P1 Mn1 69.58(3) 2_645 3_765
C10 P2 C10 107.07(12) 2_645 3_765
C10 P2 C10 107.07(12) 2_645 .
C10 P2 C10 107.07(12) 3_765 .
C23 P3 C23 104.91(12) 2_655 3_665
C23 P3 C23 104.91(12) 2_655 .
C23 P3 C23 104.91(12) 3_665 .
C23 P3 Mn2 72.91(10) 2_655 2_655
C23 P3 Mn2 119.74(11) 3_665 2_655
C23 P3 Mn2 134.54(11) . 2_655
C23 P3 Mn2 134.54(10) 2_655 3_665
C23 P3 Mn2 72.91(10) 3_665 3_665
C23 P3 Mn2 119.74(11) . 3_665
Mn2 P3 Mn2 70.05(3) 2_655 3_665
C23 P3 Mn2 119.74(11) 2_655 .
C23 P3 Mn2 134.54(10) 3_665 .
C23 P3 Mn2 72.91(10) . .
Mn2 P3 Mn2 70.05(3) 2_655 .
Mn2 P3 Mn2 70.05(3) 3_665 .
C32 P4 C32 106.48(14) 2_655 .
C32 P4 C32 106.48(14) 2_655 3_665
C32 P4 C32 106.48(14) . 3_665
N1 C1 P1 104.3(2) . .
N1 C2 C3 119.3(3) . .
N1 C2 C7 124.7(3) . .
C3 C2 C7 115.9(3) . .
C4 C3 C2 121.1(3) . .
C5 C4 C3 121.9(4) . .
C5 C4 C8 119.4(4) . .
C3 C4 C8 118.6(4) . .
C6 C5 C4 117.8(4) . .
C5 C6 C7 121.9(4) . .
C5 C6 C9 119.8(4) . .
C7 C6 C9 118.3(4) . .
C6 C7 C2 121.3(4) . .
F1A C8 F1 130.7(8) . .
F1A C8 F2A 110.3(13) . .
F1 C8 F2A 58.8(9) . .
F1A C8 F3 56.9(13) . .
F1 C8 F3 108.1(11) . .
F2A C8 F3 56.8(11) . .
F1A C8 F3A 108.9(13) . .
F1 C8 F3A 42.5(10) . .
F2A C8 F3A 99.8(12) . .
F3 C8 F3A 132.3(8) . .
F1A C8 F2 50.2(12) . .
F1 C8 F2 102.7(10) . .
F2A C8 F2 137.8(8) . .
F3 C8 F2 103.9(9) . .
F3A C8 F2 64.0(12) . .
F1A C8 C4 113.9(6) . .
F1 C8 C4 114.8(7) . .
F2A C8 C4 110.0(7) . .
F3 C8 C4 114.0(6) . .
F3A C8 C4 113.1(8) . .
F2 C8 C4 112.2(6) . .
F6 C9 F5 108.2(7) . .
F6 C9 F4 110.3(8) . .
F5 C9 F4 98.1(4) . .
F6 C9 C6 116.3(4) . .
F5 C9 C6 110.8(7) . .
F4 C9 C6 111.5(6) . .
N2 C10 P2 121.8(2) . .
C16 C11 C12 117.0(3) . .
C16 C11 N2 119.0(3) . .
C12 C11 N2 124.0(3) . .
C13 C12 C11 120.1(4) . .
C14 C13 C12 122.2(3) . .
C14 C13 C17 118.7(4) . .
C12 C13 C17 119.0(4) . .
C13 C14 C15 118.0(4) . .
C16 C15 C14 120.8(4) . .
C16 C15 C18 119.6(3) . .
C14 C15 C18 119.6(4) . .
C15 C16 C11 122.0(3) . .
F9 C17 F7 106.7(4) . .
F9 C17 F8 106.4(4) . .
F7 C17 F8 106.2(4) . .
F9 C17 C13 114.8(4) . .
F7 C17 C13 111.4(3) . .
F8 C17 C13 110.9(4) . .
F10 C18 F11 115.8(13) . .
F10 C18 F11B 77.3(11) . .
F11 C18 F11B 124.3(13) . .
F10 C18 F10B 127.0(10) . .
F11 C18 F10B 25.6(13) . .
F11B C18 F10B 101.6(9) . .
F10 C18 F12 104.8(15) . .
F11 C18 F12 107.6(15) . .
F11B C18 F12 27.7(16) . .
F10B C18 F12 82.1(15) . .
F10 C18 F12B 38.5(11) . .
F11 C18 F12B 80.8(12) . .
F11B C18 F12B 110.3(11) . .
F10B C18 F12B 100.1(9) . .
F12 C18 F12B 133.7(12) . .
F10 C18 C15 111.8(10) . .
F11 C18 C15 110.0(10) . .
F11B C18 C15 113.7(7) . .
F10B C18 C15 116.4(6) . .
F12 C18 C15 106.3(10) . .
F12B C18 C15 113.3(7) . .
O1 C19 C20 105.4(4) . .
C21B C20 C21 35.4(5) . .
C21B C20 C19 105.1(5) . .
C21 C20 C19 106.5(5) . .
C21B C21 C22 74.9(10) . .
C21B C21 C20 70.8(10) . .
C22 C21 C20 104.7(7) . .
C21 C21B C20 73.8(10) . .
C21 C21B C22 69.8(10) . .
C20 C21B C22 103.8(6) . .
O1 C22 C21 106.4(5) . .
O1 C22 C21B 103.2(4) . .
C21 C22 C21B 35.3(5) . .
N3 C23 P3 104.7(2) . .
N3 C24 C29 124.4(3) . .
N3 C24 C25 119.7(3) . .
C29 C24 C25 115.8(3) . .
C26 C25 C24 121.9(3) . .
C25 C26 C27 121.7(3) . .
C25 C26 C30 119.2(4) . .
C27 C26 C30 119.1(4) . .
C26 C27 C28 117.7(3) . .
C27 C28 C29 121.3(4) . .
C27 C28 C31 119.5(4) . .
C29 C28 C31 119.1(4) . .
C28 C29 C24 121.4(3) . .
F13B C30 F13 121.5(14) . .
F13B C30 F15B 102.4(17) . .
F13 C30 F15B 22.5(12) . .
F13B C30 F15 66(2) . .
F13 C30 F15 117.5(8) . .
F15B C30 F15 123.9(9) . .
F13B C30 F14B 109.7(15) . .
F13 C30 F14B 79.3(13) . .
F15B C30 F14B 97.0(13) . .
F15 C30 F14B 47.3(13) . .
F13B C30 F14 33(2) . .
F13 C30 F14 102.6(8) . .
F15B C30 F14 80.1(11) . .
F15 C30 F14 99.0(6) . .
F14B C30 F14 136.9(13) . .
F13B C30 C26 116.8(10) . .
F13 C30 C26 112.7(5) . .
F15B C30 C26 119.0(8) . .
F15 C30 C26 114.3(6) . .
F14B C30 C26 109.9(8) . .
F14 C30 C26 108.7(5) . .
F18 C31 F16 110.1(9) . .
F18 C31 F17B 75(3) . .
F16 C31 F17B 38(2) . .
F18 C31 F18B 132.6(17) . .
F16 C31 F18B 67.3(18) . .
F17B C31 F18B 100.7(19) . .
F18 C31 F16B 25(2) . .
F16 C31 F16B 123.3(15) . .
F17B C31 F16B 94(2) . .
F18B C31 F16B 114.1(18) . .
F18 C31 F17 104.8(6) . .
F16 C31 F17 105.6(6) . .
F17B C31 F17 128.6(14) . .
F18B C31 F17 42(2) . .
F16B C31 F17 80(2) . .
F18 C31 C28 111.6(5) . .
F16 C31 C28 111.6(6) . .
F17B C31 C28 114.6(13) . .
F18B C31 C28 112.8(13) . .
F16B C31 C28 117.5(11) . .
F17 C31 C28 112.8(5) . .
N4 C32 P4 122.2(3) . .
C34 C33 C38 116.4(4) . .
C34 C33 N4 124.9(4) . .
C38 C33 N4 118.7(3) . .
C35 C34 C33 120.5(4) . .
C36 C35 C34 122.1(4) . .
C36 C35 C39 119.4(5) . .
C34 C35 C39 118.4(5) . .
C35 C36 C37 118.7(4) . .
C38 C37 C36 119.5(4) . .
C38 C37 C40 119.9(3) . .
C36 C37 C40 120.5(4) . .
C37 C38 C33 122.8(3) . .
F20 C39 F19 108.4(4) . .
F20 C39 F21 107.5(4) . .
F19 C39 F21 105.0(5) . .
F20 C39 C35 113.7(5) . .
F19 C39 C35 111.9(4) . .
F21 C39 C35 109.9(4) . .
F23 C40 F23B 125.0(15) . .
F23 C40 F22B 69.9(12) . .
F23B C40 F22B 99(2) . .
F23 C40 F24 105.4(9) . .
F23B C40 F24 73(2) . .
F22B C40 F24 36.3(15) . .
F23 C40 F22 106.6(7) . .
F23B C40 F22 34(2) . .
F22B C40 F22 122.8(16) . .
F24 C40 F22 105.8(7) . .
F23 C40 F24B 27.5(13) . .
F23B C40 F24B 111(2) . .
F22B C40 F24B 94.9(15) . .
F24 C40 F24B 127.4(12) . .
F22 C40 F24B 83.6(12) . .
F23 C40 C37 114.4(5) . .
F23B C40 C37 117.2(9) . .
F22B C40 C37 119.7(13) . .
F24 C40 C37 110.7(7) . .
F22 C40 C37 113.3(4) . .
F24B C40 C37 112.1(9) . .
O2 C41 C42 105.3(4) . .
C43 C42 C41 104.8(4) . .
C42 C43 C44 102.9(4) . .
O2 C44 C43 104.8(3) . .
C46 C45 C46 121.2(8) 3_765 .
C45 C46 C45 118.8(9) 2_645 .
C54 C53 C58 120 . .
C54 C53 C54 165.5(8) . 12_547
C58 C53 C54 46.1(6) . 12_547
C58 C54 C53 155.8(13) 11_667 .
C58 C54 C55 80.2(9) 11_667 .
C53 C54 C55 120 . .
C58 C54 C53 60.1(3) 11_667 11_667
C53 C54 C53 108.5(8) . 11_667
C55 C54 C53 127.5(9) . 11_667
C54 C55 C56 120 . .
C54 C55 C58 43.7(3) . 11_667
C56 C55 C58 160.3(7) . 11_667
C57 C56 C55 120 . .
C56 C57 C58 120 . .
C54 C58 C57 165.3(8) 12_547 .
C54 C58 C53 73.8(5) 12_547 .
C57 C58 C53 120 . .
C54 C58 C55 56.1(6) 12_547 12_547
C57 C58 C55 114.6(6) . 12_547
C53 C58 C55 119.5(9) . 12_547
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N1 2.062(3) .
Mn1 N2 2.153(3) 2_645
Mn1 O1 2.160(2) .
Mn1 N2 2.193(3) .
Mn1 P1 2.9399(11) .
Mn2 N3 2.062(3) .
Mn2 N4 2.144(3) .
Mn2 O2 2.171(2) .
Mn2 N4 2.187(3) 3_665
Mn2 P3 2.9456(12) .
N1 C2 1.361(4) .
N1 C1 1.470(4) .
N2 C11 1.424(4) .
N2 C10 1.484(4) .
N2 Mn1 2.153(3) 3_765
N3 C24 1.368(4) .
N3 C23 1.465(4) .
N4 C33 1.410(5) .
N4 C32 1.478(5) .
N4 Mn2 2.187(3) 2_655
O1 C19 1.456(4) .
O1 C22 1.466(5) .
O2 C44 1.457(5) .
O2 C41 1.468(5) .
P1 C1 1.830(3) 2_645
P1 C1 1.830(3) .
P1 C1 1.830(3) 3_765
P1 Mn1 2.9399(11) 2_645
P1 Mn1 2.9399(11) 3_765
P2 C10 1.831(4) 2_645
P2 C10 1.831(4) 3_765
P2 C10 1.831(4) .
P3 C23 1.832(3) 2_655
P3 C23 1.832(3) 3_665
P3 C23 1.832(3) .
P3 Mn2 2.9456(12) 2_655
P3 Mn2 2.9456(12) 3_665
P4 C32 1.828(4) 2_655
P4 C32 1.828(4) .
P4 C32 1.828(4) 3_665
C2 C3 1.409(5) .
C2 C7 1.419(5) .
C3 C4 1.390(5) .
C4 C5 1.380(6) .
C4 C8 1.497(6) .
C5 C6 1.373(6) .
C6 C7 1.385(5) .
C6 C9 1.498(7) .
C8 F1A 1.197(11) .
C8 F1 1.267(10) .
C8 F2A 1.281(12) .
C8 F3 1.325(11) .
C8 F3A 1.335(15) .
C8 F2 1.344(11) .
C9 F6 1.216(6) .
C9 F5 1.313(8) .
C9 F4 1.373(8) .
C11 C16 1.386(5) .
C11 C12 1.415(5) .
C12 C13 1.384(5) .
C13 C14 1.371(6) .
C13 C17 1.507(5) .
C14 C15 1.387(5) .
C15 C16 1.378(5) .
C15 C18 1.495(6) .
C17 F9 1.297(6) .
C17 F7 1.319(5) .
C17 F8 1.341(5) .
C18 F10 1.243(10) .
C18 F11 1.258(12) .
C18 F11B 1.277(9) .
C18 F10B 1.282(9) .
C18 F12 1.301(12) .
C18 F12B 1.323(10) .
C19 C20 1.513(7) .
C20 C21B 1.487(10) .
C20 C21 1.512(12) .
C21 C21B 0.912(12) .
C21 C22 1.482(11) .
C21B C22 1.524(10) .
C24 C29 1.402(5) .
C24 C25 1.409(5) .
C25 C26 1.371(5) .
C26 C27 1.377(5) .
C26 C30 1.494(6) .
C27 C28 1.386(5) .
C28 C29 1.388(5) .
C28 C31 1.491(6) .
C30 F13B 1.273(13) .
C30 F13 1.281(8) .
C30 F15B 1.283(12) .
C30 F15 1.303(8) .
C30 F14B 1.329(12) .
C30 F14 1.360(7) .
C31 F18 1.301(8) .
C31 F16 1.308(8) .
C31 F17B 1.309(14) .
C31 F18B 1.309(14) .
C31 F16B 1.316(15) .
C31 F17 1.327(7) .
C33 C34 1.400(5) .
C33 C38 1.405(5) .
C34 C35 1.392(6) .
C35 C36 1.359(6) .
C35 C39 1.506(6) .
C36 C37 1.401(5) .
C37 C38 1.375(5) .
C37 C40 1.475(6) .
C39 F20 1.304(7) .
C39 F19 1.339(6) .
C39 F21 1.342(5) .
C40 F23 1.259(8) .
C40 F23B 1.261(13) .
C40 F22B 1.265(13) .
C40 F24 1.291(8) .
C40 F22 1.294(6) .
C40 F24B 1.349(10) .
C41 C42 1.504(6) .
C42 C43 1.496(7) .
C43 C44 1.502(5) .
C45 C46 1.398(8) 3_765
C45 C46 1.400(8) .
C46 C45 1.398(8) 2_645
C53 C54 1.39 .
C53 C58 1.39 .
C53 C54 1.540(9) 12_547
C54 C58 1.156(10) 11_667
C54 C55 1.39 .
C54 C53 1.540(12) 11_667
C55 C56 1.39 .
C55 C58 1.65(2) 11_667
C56 C57 1.39 .
C57 C58 1.39 .
C58 C54 1.156(16) 12_547
C58 C55 1.650(19) 12_547
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 0.000 1.000 0.500 1206.5 474.3
2 0.000 0.500 0.500 63.9 6.0
3 0.333 0.667 0.167 1214.3 474.0
4 0.167 0.833 0.833 62.3 5.9
5 0.167 0.333 0.833 62.1 5.9
6 0.333 0.167 0.167 62.1 5.9
7 0.667 0.333 0.833 1214.2 474.1
8 0.500 0.500 0.500 63.4 5.9
9 0.500 1.000 0.500 63.0 5.8
10 0.667 0.833 0.833 62.1 5.9
11 0.833 0.167 0.167 62.3 5.9
12 0.833 0.667 0.167 62.1 5.9
