#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/75/4107508.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_4107508
loop_
_publ_author_name
'Danna E. Freedman'
'David M. Jenkins'
'Anthony T. Iavarone'
'Jeffrey R. Long'
_publ_section_title
;
 A Redox-Switchable Single-Molecule Magnet Incorporating [Re(CN)7]3-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2884
_journal_page_last               2885
_journal_paper_doi               10.1021/ja077527x
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C135 H100 F24 Mn4 N31 O4 P4 Re'
_chemical_formula_weight         3206.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 113.609(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   38.945(4)
_cell_length_b                   24.649(2)
_cell_length_c                   17.3178(15)
_cell_measurement_reflns_used    15811
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      41.504
_cell_measurement_theta_min      4.566
_cell_volume                     15233(2)
_computing_cell_refinement       'Bruker SAINT v6.36'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v6.36'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      138
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω/2θ-scans
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43912
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.28
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             6360
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.443
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         15811
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2585
_reflns_number_gt                9720
_reflns_number_total             15811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077527x-file004.cif
_cod_data_source_block           df48f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C135 H100 F24 Mn4 N31 O4 P4 Re1'
_cod_database_code               4107508
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re 0.314474(13) 0.5000 0.31591(3) 0.02268(16) Uani 1 2 d S
Mn1 Mn 0.19733(5) 0.5000 0.03610(11) 0.0310(4) Uani 1 2 d S
Mn2 Mn 0.42930(5) 0.5000 0.60277(10) 0.0283(4) Uani 1 2 d S
Mn4 Mn 0.30143(4) 0.28870(5) 0.34560(8) 0.0317(3) Uani 1 1 d .
P1 P 0.18774(10) 0.0000 0.1793(2) 0.0398(8) Uani 1 2 d S
P2 P 0.49841(16) 0.1525(5) 0.3153(7) 0.173(5) Uani 0.716(8) 1 d P
P3 P 0.5842(4) 0.3044(5) -0.0257(6) 0.128(4) Uani 0.571(7) 1 d P
P4 P 0.4942(4) 0.2029(5) 0.1550(8) 0.061(5) Uiso 0.245(9) 1 d P
F1 F 0.1460(2) 0.0000 0.1092(5) 0.059(2) Uani 1 2 d S
F2 F 0.2296(2) 0.0000 0.2510(6) 0.068(3) Uani 1 2 d S
F3 F 0.1765(2) -0.0456(3) 0.2301(5) 0.089(3) Uani 1 1 d .
F4 F 0.1992(2) -0.0467(4) 0.1319(6) 0.128(4) Uani 1 1 d .
F5 F 0.5019(6) 0.0919(9) 0.2655(13) 0.193(8) Uiso 0.716(8) 1 d P
F6 F 0.4970(6) 0.1950(9) 0.3657(14) 0.187(8) Uiso 0.716(8) 1 d P
F7 F 0.4682(8) 0.1271(10) 0.3265(16) 0.221(10) Uiso 0.716(8) 1 d P
F8 F 0.4715(7) 0.1633(9) 0.2326(15) 0.215(9) Uiso 0.716(8) 1 d P
F9 F 0.5262(6) 0.1262(9) 0.3919(14) 0.194(8) Uiso 0.716(8) 1 d P
F10 F 0.5314(8) 0.1617(11) 0.2930(17) 0.252(11) Uiso 0.716(8) 1 d P
F11 F 0.5921(9) 0.3604(18) -0.0755(19) 0.28(2) Uani 0.571(7) 1 d P
F12 F 0.6203(6) 0.2779(7) -0.0116(12) 0.162(10) Uani 0.571(7) 1 d P
F13 F 0.6046(5) 0.3395(9) 0.0582(14) 0.164(9) Uani 0.571(7) 1 d P
F14 F 0.5503(6) 0.3334(9) -0.0266(10) 0.165(10) Uani 0.571(7) 1 d P
F15 F 0.5616(4) 0.2768(6) -0.0837(14) 0.130(8) Uani 0.571(7) 1 d P
F16 F 0.5790(7) 0.2740(6) 0.0238(18) 0.154(10) Uani 0.571(7) 1 d P
O802 O 0.5000 0.1689(7) 0.5000 0.135(6) Uiso 1 2 d S
O803 O 0.3058(7) 0.0000 -0.4587(14) 0.175(9) Uiso 1 2 d S
N801 N 0.2038(4) 0.0260(5) -0.5630(9) 0.110(5) Uiso 1 1 d .
C805 C 0.1951(7) 0.0913(11) -0.5732(16) 0.055(6) Uiso 0.50 1 d P
N802 N 0.4456(7) 0.4699(10) 0.0415(16) 0.101(8) Uiso 0.50 1 d P
C806 C 0.4453(10) 0.4124(16) 0.043(2) 0.113(11) Uiso 0.50 1 d P
C1 C 0.2762(3) 0.5000 0.1907(7) 0.027(3) Uani 1 2 d S
C2 C 0.3521(3) 0.5000 0.4397(7) 0.024(2) Uani 1 2 d S
C3 C 0.2687(3) 0.5000 0.3488(7) 0.025(2) Uani 1 2 d S
C4 C 0.3484(3) 0.4501(3) 0.2765(5) 0.034(2) Uani 1 1 d .
C5 C 0.3040(2) 0.4194(3) 0.3350(5) 0.0316(19) Uani 1 1 d .
C10 C 0.2621(2) 0.1743(3) 0.3209(5) 0.034(2) Uani 1 1 d .
C11 C 0.3276(3) 0.1669(3) 0.3826(5) 0.036(2) Uani 1 1 d .
C12 C 0.3245(3) 0.1113(3) 0.3941(6) 0.043(2) Uani 1 1 d .
H12A H 0.3458 0.0900 0.4199 0.052 Uiso 1 1 calc R
C13 C 0.2897(3) 0.0889(4) 0.3667(6) 0.046(2) Uani 1 1 d .
H13A H 0.2873 0.0517 0.3729 0.056 Uiso 1 1 calc R
C14 C 0.2577(3) 0.1201(3) 0.3297(6) 0.041(2) Uani 1 1 d .
H14A H 0.2340 0.1046 0.3114 0.049 Uiso 1 1 calc R
C15 C 0.3715(3) 0.2265(3) 0.3408(6) 0.038(2) Uani 1 1 d .
C16 C 0.4007(3) 0.2159(4) 0.3157(6) 0.042(2) Uani 1 1 d .
H16A H 0.4172 0.1875 0.3403 0.051 Uiso 1 1 calc R
C17 C 0.4049(3) 0.2475(4) 0.2543(7) 0.050(3) Uani 1 1 d .
H17A H 0.4246 0.2410 0.2381 0.060 Uiso 1 1 calc R
C18 C 0.3518(3) 0.2965(3) 0.2431(6) 0.037(2) Uani 1 1 d .
H18A H 0.3350 0.3246 0.2184 0.044 Uiso 1 1 calc R
C19 C 0.3799(3) 0.2884(4) 0.2173(6) 0.048(3) Uani 1 1 d .
H19A H 0.3822 0.3101 0.1756 0.058 Uiso 1 1 calc R
C20 C 0.3730(3) 0.2343(4) 0.4854(6) 0.040(2) Uani 1 1 d .
C21 C 0.3553(3) 0.3149(4) 0.5285(6) 0.043(2) Uani 1 1 d .
H21A H 0.3402 0.3456 0.5149 0.052 Uiso 1 1 calc R
C22 C 0.4008(3) 0.2279(4) 0.5667(6) 0.051(3) Uani 1 1 d .
H22A H 0.4159 0.1972 0.5789 0.061 Uiso 1 1 calc R
C23 C 0.4063(3) 0.2644(4) 0.6275(7) 0.055(3) Uani 1 1 d .
H23A H 0.4255 0.2598 0.6804 0.066 Uiso 1 1 calc R
C24 C 0.3826(3) 0.3101(4) 0.6104(6) 0.053(3) Uani 1 1 d .
H24A H 0.3851 0.3358 0.6516 0.063 Uiso 1 1 calc R
C25 C 0.3668(3) 0.1945(3) 0.4119(6) 0.039(2) Uani 1 1 d .
C26 C 0.3973(3) 0.1510(4) 0.4437(7) 0.052(3) Uani 1 1 d .
H26A H 0.3942 0.1257 0.3992 0.078 Uiso 1 1 calc R
H26B H 0.3956 0.1321 0.4904 0.078 Uiso 1 1 calc R
H26C H 0.4215 0.1679 0.4615 0.078 Uiso 1 1 calc R
C27 C 0.2233(3) 0.2515(3) 0.3414(5) 0.035(2) Uani 1 1 d .
C28 C 0.2516(3) 0.3191(4) 0.4394(6) 0.044(2) Uani 1 1 d .
H28A H 0.2729 0.3392 0.4701 0.053 Uiso 1 1 calc R
C29 C 0.2270(3) 0.2106(3) 0.2780(6) 0.036(2) Uani 1 1 d .
C30 C 0.1902(3) 0.2585(4) 0.3504(6) 0.047(3) Uani 1 1 d .
H30A H 0.1695 0.2372 0.3196 0.057 Uiso 1 1 calc R
C31 C 0.1877(3) 0.2980(5) 0.4064(7) 0.058(3) Uani 1 1 d .
H31A H 0.1653 0.3031 0.4129 0.069 Uiso 1 1 calc R
C32 C 0.1853(3) 0.3873(5) 0.2233(7) 0.059(3) Uani 1 1 d .
H32A H 0.1965 0.3859 0.2818 0.071 Uiso 1 1 calc R
C33 C 0.1916(3) 0.1744(4) 0.2455(7) 0.054(3) Uani 1 1 d .
H33A H 0.1697 0.1966 0.2188 0.081 Uiso 1 1 calc R
H33B H 0.1897 0.1553 0.2920 0.081 Uiso 1 1 calc R
H33C H 0.1933 0.1487 0.2055 0.081 Uiso 1 1 calc R
C34 C 0.2555(3) 0.3127(4) 0.1571(6) 0.045(2) Uani 1 1 d .
H34A H 0.2714 0.3425 0.1698 0.054 Uiso 1 1 calc R
C35 C 0.2295(2) 0.2413(3) 0.2016(6) 0.037(2) Uani 1 1 d .
C36 C 0.2340(3) 0.3003(4) 0.0723(6) 0.050(3) Uani 1 1 d .
H36A H 0.2357 0.3212 0.0293 0.061 Uiso 1 1 calc R
C37 C 0.1725(3) 0.3537(4) -0.1306(6) 0.047(2) Uani 1 1 d .
H37A H 0.1530 0.3288 -0.1522 0.056 Uiso 1 1 calc R
C38 C 0.2026(3) 0.3502(4) -0.1514(6) 0.052(3) Uani 1 1 d .
H38A H 0.2040 0.3218 -0.1854 0.063 Uiso 1 1 calc R
C39 C 0.2311(3) 0.3878(4) -0.1234(6) 0.045(2) Uani 1 1 d .
H39A H 0.2513 0.3863 -0.1388 0.054 Uiso 1 1 calc R
C40 C 0.2278(3) 0.4283(4) -0.0707(6) 0.044(2) Uani 1 1 d .
H40A H 0.2467 0.4541 -0.0499 0.052 Uiso 1 1 calc R
C41 C 0.1386(3) 0.3988(4) -0.0465(6) 0.042(2) Uani 1 1 d .
C42 C 0.1958(3) 0.4264(4) 0.1787(6) 0.050(3) Uani 1 1 d .
H42A H 0.2149 0.4505 0.2088 0.060 Uiso 1 1 calc R
C43 C 0.1119(3) 0.3512(4) -0.0855(7) 0.053(3) Uani 1 1 d .
H43A H 0.1251 0.3176 -0.0665 0.079 Uiso 1 1 calc R
H43B H 0.1027 0.3532 -0.1458 0.079 Uiso 1 1 calc R
H43C H 0.0913 0.3530 -0.0686 0.079 Uiso 1 1 calc R
C44 C 0.1174(3) 0.4524(4) -0.0772(6) 0.041(2) Uani 1 1 d .
C45 C 0.1543(2) 0.3938(3) 0.0504(6) 0.036(2) Uani 1 1 d .
C46 C 0.1713(3) 0.3950(3) -0.0764(5) 0.036(2) Uani 1 1 d .
C47 C 0.4275(3) 0.4172(4) 0.4647(6) 0.044(2) Uani 1 1 d .
H47A H 0.4136 0.4449 0.4297 0.053 Uiso 1 1 calc R
C48 C 0.4284(3) 0.3662(5) 0.4301(6) 0.052(3) Uani 1 1 d .
H48A H 0.4148 0.3600 0.3729 0.063 Uiso 1 1 calc R
C49 C 0.4492(3) 0.3261(4) 0.4805(7) 0.053(3) Uani 1 1 d .
H49A H 0.4506 0.2923 0.4580 0.064 Uiso 1 1 calc R
C50 C 0.4681(3) 0.3357(4) 0.5649(6) 0.043(2) Uani 1 1 d .
H50A H 0.4819 0.3081 0.6003 0.051 Uiso 1 1 calc R
C51 C 0.4665(2) 0.3868(4) 0.5978(6) 0.038(2) Uani 1 1 d .
C52 C 0.4876(3) 0.3994(4) 0.6914(6) 0.042(2) Uani 1 1 d .
C53 C 0.5156(3) 0.3527(4) 0.7355(7) 0.054(3) Uani 1 1 d .
H53A H 0.5021 0.3193 0.7288 0.081 Uiso 1 1 calc R
H53B H 0.5285 0.3608 0.7944 0.081 Uiso 1 1 calc R
H53C H 0.5335 0.3494 0.7105 0.081 Uiso 1 1 calc R
C54 C 0.4592(3) 0.4049(4) 0.7347(6) 0.037(2) Uani 1 1 d .
C55 C 0.4023(3) 0.4350(4) 0.7262(6) 0.045(2) Uani 1 1 d .
H55A H 0.3802 0.4540 0.6974 0.054 Uiso 1 1 calc R
C56 C 0.5099(2) 0.5467(3) 0.7030(5) 0.0305(19) Uani 1 1 d .
C57 C 0.5483(2) 0.5486(4) 0.7239(6) 0.036(2) Uani 1 1 d .
H57A H 0.5609 0.5815 0.7319 0.043 Uiso 1 1 calc R
C58 C 0.5671(4) 0.5000 0.7324(9) 0.044(3) Uani 1 2 d S
H58A H 0.5925 0.5000 0.7440 0.052 Uiso 1 2 calc SR
C59 C 0.2079(3) 0.2283(4) 0.1186(6) 0.048(3) Uani 1 1 d .
H59A H 0.1912 0.1994 0.1058 0.057 Uiso 1 1 calc R
C60 C 0.2112(3) 0.2582(5) 0.0552(6) 0.055(3) Uani 1 1 d .
H60A H 0.1972 0.2487 -0.0006 0.066 Uiso 1 1 calc R
C61 C 0.1425(3) 0.3549(4) 0.0894(7) 0.054(3) Uani 1 1 d .
H61A H 0.1240 0.3306 0.0574 0.065 Uiso 1 1 calc R
C62 C 0.1580(3) 0.3509(5) 0.1779(7) 0.067(3) Uani 1 1 d .
H62A H 0.1500 0.3242 0.2049 0.080 Uiso 1 1 calc R
C63 C 0.0790(3) 0.4524(5) -0.1309(7) 0.068(4) Uani 1 1 d .
H63A H 0.0658 0.4200 -0.1474 0.082 Uiso 1 1 calc R
C64 C 0.0619(5) 0.5000 -0.1575(11) 0.077(6) Uani 1 2 d S
H64A H 0.0371 0.5000 -0.1962 0.093 Uiso 1 2 calc SR
C65 C 0.2187(3) 0.3293(4) 0.4519(6) 0.051(3) Uani 1 1 d .
H65A H 0.2179 0.3560 0.4891 0.062 Uiso 1 1 calc R
C66 C 0.4066(3) 0.4095(5) 0.7996(7) 0.062(3) Uani 1 1 d .
H66A H 0.3877 0.4104 0.8196 0.074 Uiso 1 1 calc R
C67 C 0.4388(4) 0.3832(6) 0.8420(8) 0.081(4) Uani 1 1 d .
H67A H 0.4430 0.3675 0.8939 0.097 Uiso 1 1 calc R
C68 C 0.4648(3) 0.3792(5) 0.8103(7) 0.062(3) Uani 1 1 d .
H68A H 0.4866 0.3594 0.8387 0.074 Uiso 1 1 calc R
C101 C 0.6311(8) 0.4130(10) -0.0599(16) 0.069(7) Uiso 0.50 1 d P
C103 C 0.6622(9) 0.4616(13) -0.073(2) 0.099(10) Uiso 0.50 1 d P
C100 C 0.6638(7) 0.3860(10) -0.0513(14) 0.051(5) Uiso 0.50 1 d P
C102 C 0.6789(7) 0.4053(9) -0.0631(14) 0.051(5) Uiso 0.50 1 d P
C809 C 0.1969(13) 0.066(2) -0.573(3) 0.121(15) Uiso 0.50 1 d P
C800 C 0.4341(9) 0.0000 0.468(2) 0.164(12) Uiso 1 2 d SD
C801 C 0.4192(13) 0.0000 0.539(2) 0.223(18) Uiso 1 2 d SD
O806 O 0.3795(16) 0.0000 -0.342(4) 0.22(2) Uiso 0.50 2 d SP
N1 N 0.2542(3) 0.5000 0.1215(6) 0.034(2) Uani 1 2 d S
N2 N 0.3729(3) 0.5000 0.5109(6) 0.033(2) Uani 1 2 d S
N3 N 0.2432(3) 0.5000 0.3639(6) 0.045(3) Uani 1 2 d S
N4 N 0.3666(2) 0.4227(3) 0.2546(5) 0.046(2) Uani 1 1 d .
N5 N 0.3011(2) 0.3737(3) 0.3474(5) 0.044(2) Uani 1 1 d .
N6 N 0.2540(2) 0.2832(3) 0.2197(4) 0.0361(18) Uani 1 1 d .
N7 N 0.2537(2) 0.2822(3) 0.3859(4) 0.0346(17) Uani 1 1 d .
N8 N 0.3467(2) 0.2665(3) 0.3021(5) 0.0389(18) Uani 1 1 d .
N9 N 0.3498(2) 0.2779(3) 0.4691(5) 0.0397(19) Uani 1 1 d .
N10 N 0.2965(2) 0.1972(3) 0.3474(4) 0.0321(16) Uani 1 1 d .
N11 N 0.1354(3) 0.5000 -0.0515(6) 0.032(2) Uani 1 2 d S
N12 N 0.1984(2) 0.4317(3) -0.0485(4) 0.0325(16) Uani 1 1 d .
N13 N 0.1799(2) 0.4311(3) 0.0957(4) 0.0366(18) Uani 1 1 d .
N14 N 0.4912(3) 0.5000 0.6909(6) 0.030(2) Uani 1 2 d S
N15 N 0.4281(2) 0.4338(3) 0.6940(5) 0.0369(17) Uani 1 1 d .
N16 N 0.44636(19) 0.4271(3) 0.5481(4) 0.0345(17) Uani 1 1 d .
N100 N 0.6899(4) 0.3621(5) -0.0502(6) 0.089(4) Uani 1 1 d .
F19 F 0.520(2) 0.196(3) 0.121(5) 0.24(3) Uiso 0.245(9) 1 d P
C802 C 0.3460(7) 0.0000 0.2531(15) 0.099(7) Uiso 1 2 d SD
C803 C 0.3875(10) 0.0000 0.318(2) 0.26(2) Uiso 1 2 d SD
O800 O 0.3933(8) 0.0000 0.4141(18) 0.200(10) Uiso 1 2 d SD
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'
F F 0.0171 0.0103 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C2 Re1 C3 92.7(4) . .
C2 Re1 C5 86.4(2) . 6_565
C3 Re1 C5 73.3(2) . 6_565
C2 Re1 C5 86.4(2) . .
C3 Re1 C5 73.3(2) . .
C5 Re1 C5 145.4(5) 6_565 .
C2 Re1 C1 179.8(5) . .
C3 Re1 C1 87.2(4) . .
C5 Re1 C1 93.5(2) 6_565 .
C5 Re1 C1 93.5(2) . .
C2 Re1 C4 93.4(3) . .
C3 Re1 C4 143.8(2) . .
C5 Re1 C4 142.7(3) 6_565 .
C5 Re1 C4 71.5(3) . .
C1 Re1 C4 86.7(4) . .
C2 Re1 C4 93.4(3) . 6_565
C3 Re1 C4 143.8(2) . 6_565
C5 Re1 C4 71.5(3) 6_565 6_565
C5 Re1 C4 142.7(3) . 6_565
C1 Re1 C4 86.7(4) . 6_565
C4 Re1 C4 71.4(4) . 6_565
N1 Mn1 N13 96.0(3) . 6_565
N1 Mn1 N13 96.0(3) . .
N13 Mn1 N13 99.2(4) 6_565 .
N1 Mn1 N12 99.7(3) . .
N13 Mn1 N12 164.3(3) 6_565 .
N13 Mn1 N12 79.6(3) . .
N1 Mn1 N12 99.7(3) . 6_565
N13 Mn1 N12 79.6(3) 6_565 6_565
N13 Mn1 N12 164.3(3) . 6_565
N12 Mn1 N12 97.3(4) . 6_565
N1 Mn1 N11 177.8(4) . .
N13 Mn1 N11 82.6(3) 6_565 .
N13 Mn1 N11 82.6(3) . .
N12 Mn1 N11 81.8(2) . .
N12 Mn1 N11 81.8(2) 6_565 .
N2 Mn2 N16 94.3(2) . .
N2 Mn2 N16 94.3(2) . 6_565
N16 Mn2 N16 105.9(4) . 6_565
N2 Mn2 N14 174.8(4) . .
N16 Mn2 N14 82.6(2) . .
N16 Mn2 N14 82.6(2) 6_565 .
N2 Mn2 N15 102.4(3) . 6_565
N16 Mn2 N15 162.1(3) . 6_565
N16 Mn2 N15 79.1(3) 6_565 6_565
N14 Mn2 N15 81.1(3) . 6_565
N2 Mn2 N15 102.4(3) . .
N16 Mn2 N15 79.1(3) . .
N16 Mn2 N15 162.1(3) 6_565 .
N14 Mn2 N15 81.1(3) . .
N15 Mn2 N15 91.2(4) 6_565 .
N5 Mn4 N6 93.9(3) . .
N5 Mn4 N9 96.5(3) . .
N6 Mn4 N9 169.5(3) . .
N5 Mn4 N7 93.2(3) . .
N6 Mn4 N7 80.4(3) . .
N9 Mn4 N7 100.4(3) . .
N5 Mn4 N8 105.0(3) . .
N6 Mn4 N8 96.4(3) . .
N9 Mn4 N8 79.5(3) . .
N7 Mn4 N8 161.7(3) . .
N5 Mn4 N10 174.0(3) . .
N6 Mn4 N10 84.9(3) . .
N9 Mn4 N10 84.9(3) . .
N7 Mn4 N10 80.8(3) . .
N8 Mn4 N10 81.0(3) . .
F4 P1 F4 93.6(9) . 6
F4 P1 F1 91.0(4) . .
F4 P1 F1 91.0(4) 6 .
F4 P1 F3 177.8(5) . 6
F4 P1 F3 88.3(6) 6 6
F1 P1 F3 90.0(4) . 6
F4 P1 F3 88.3(6) . .
F4 P1 F3 177.8(5) 6 .
F1 P1 F3 90.0(4) . .
F3 P1 F3 89.7(7) 6 .
F4 P1 F2 89.5(4) . .
F4 P1 F2 89.5(4) 6 .
F1 P1 F2 179.2(6) . .
F3 P1 F2 89.5(4) 6 .
F3 P1 F2 89.5(4) . .
F6 P2 F7 90.2(15) . .
F6 P2 F8 107.2(15) . .
F7 P2 F8 84.4(13) . .
F6 P2 F9 88.1(13) . .
F7 P2 F9 91.9(16) . .
F8 P2 F9 164.2(15) . .
F6 P2 F10 107.7(15) . .
F7 P2 F10 161.6(17) . .
F8 P2 F10 94.2(17) . .
F9 P2 F10 84.4(13) . .
F6 P2 F5 170.9(15) . .
F7 P2 F5 85.6(13) . .
F8 P2 F5 80.5(12) . .
F9 P2 F5 84.0(12) . .
F10 P2 F5 76.1(13) . .
F16 P3 F15 88(2) . .
F16 P3 F12 91.6(14) . .
F15 P3 F12 102.1(13) . .
F16 P3 F14 84.7(16) . .
F15 P3 F14 85.3(14) . .
F12 P3 F14 171.6(13) . .
F16 P3 F13 81.7(15) . .
F15 P3 F13 164.7(18) . .
F12 P3 F13 89.7(12) . .
F14 P3 F13 82.3(10) . .
F16 P3 F11 164.3(17) . .
F15 P3 F11 104.2(16) . .
F12 P3 F11 94.9(15) . .
F14 P3 F11 86.9(14) . .
F13 P3 F11 84.1(17) . .
F19 P4 F8 141(3) . .
P2 F8 P4 113.6(16) . .
P3 F15 F16 45.2(11) . .
P3 F16 F15 46.5(13) . .
C809 N801 N801 165(3) . 6
C809 N801 C805 4(3) . .
N801 N801 C805 168.9(10) 6 .
C809 C805 N801 6(5) . .
C806 N802 N802 178(2) . 6_565
N1 C1 Re1 178.4(11) . .
N2 C2 Re1 178.3(10) . .
N3 C3 Re1 177.8(10) . .
N4 C4 Re1 179.5(9) . .
N5 C5 Re1 174.8(8) . .
N10 C10 C14 121.5(8) . .
N10 C10 C29 119.0(7) . .
C14 C10 C29 119.5(8) . .
N10 C11 C12 119.8(9) . .
N10 C11 C25 119.5(7) . .
C12 C11 C25 120.8(8) . .
C13 C12 C11 118.7(9) . .
C12 C13 C14 121.4(9) . .
C10 C14 C13 117.8(9) . .
N8 C15 C16 119.4(9) . .
N8 C15 C25 118.6(8) . .
C16 C15 C25 122.0(8) . .
C17 C16 C15 119.9(9) . .
C19 C17 C16 119.6(10) . .
N8 C18 C19 123.9(9) . .
C18 C19 C17 118.2(10) . .
N9 C20 C22 118.6(9) . .
N9 C20 C25 117.3(7) . .
C22 C20 C25 124.1(9) . .
N9 C21 C24 123.3(10) . .
C23 C22 C20 122.2(10) . .
C22 C23 C24 119.2(10) . .
C21 C24 C23 116.8(10) . .
C26 C25 C15 108.7(8) . .
C26 C25 C20 107.7(8) . .
C15 C25 C20 107.7(7) . .
C26 C25 C11 109.3(7) . .
C15 C25 C11 112.3(7) . .
C20 C25 C11 111.0(8) . .
N7 C27 C30 120.9(9) . .
N7 C27 C29 117.4(8) . .
C30 C27 C29 121.7(8) . .
N7 C28 C65 123.3(10) . .
C27 C29 C33 108.2(8) . .
C27 C29 C10 110.7(7) . .
C33 C29 C10 109.1(7) . .
C27 C29 C35 110.0(7) . .
C33 C29 C35 108.7(7) . .
C10 C29 C35 110.1(8) . .
C27 C30 C31 119.7(10) . .
C65 C31 C30 119.5(10) . .
C62 C32 C42 117.8(10) . .
N6 C34 C36 122.2(10) . .
N6 C35 C59 119.8(8) . .
N6 C35 C29 116.8(7) . .
C59 C35 C29 123.3(8) . .
C60 C36 C34 118.2(10) . .
C38 C37 C46 119.2(9) . .
C37 C38 C39 121.5(10) . .
C38 C39 C40 116.1(10) . .
N12 C40 C39 123.0(9) . .
C43 C41 C44 109.2(8) . .
C43 C41 C45 108.8(8) . .
C44 C41 C45 111.5(7) . .
C43 C41 C46 108.0(8) . .
C44 C41 C46 109.6(8) . .
C45 C41 C46 109.6(7) . .
N13 C42 C32 123.2(10) . .
N11 C44 C63 119.6(9) . .
N11 C44 C41 119.7(8) . .
C63 C44 C41 120.7(9) . .
N13 C45 C61 120.7(9) . .
N13 C45 C41 117.2(8) . .
C61 C45 C41 122.1(8) . .
N12 C46 C37 120.2(9) . .
N12 C46 C41 118.5(8) . .
C37 C46 C41 121.3(8) . .
N16 C47 C48 121.6(10) . .
C49 C48 C47 119.4(9) . .
C48 C49 C50 119.2(9) . .
C49 C50 C51 120.1(10) . .
N16 C51 C50 121.1(9) . .
N16 C51 C52 117.2(8) . .
C50 C51 C52 121.8(9) . .
C51 C52 C56 110.3(7) . 6_565
C51 C52 C53 110.0(8) . .
C56 C52 C53 108.8(8) 6_565 .
C51 C52 C54 110.0(7) . .
C56 C52 C54 109.2(7) 6_565 .
C53 C52 C54 108.5(8) . .
N15 C54 C68 120.6(9) . .
N15 C54 C52 117.1(8) . .
C68 C54 C52 122.2(9) . .
N15 C55 C66 123.2(10) . .
N14 C56 C57 122.3(8) . .
N14 C56 C52 118.3(8) . 6_565
C57 C56 C52 119.4(8) . 6_565
C58 C57 C56 117.7(9) . .
C57 C58 C57 120.5(12) 6_565 .
C60 C59 C35 119.6(9) . .
C36 C60 C59 120.9(9) . .
C45 C61 C62 120.5(10) . .
C32 C62 C61 118.3(10) . .
C64 C63 C44 118.5(11) . .
C63 C64 C63 122.8(15) . 6_565
C31 C65 C28 117.0(10) . .
C67 C66 C55 118.2(10) . .
C68 C67 C66 120.5(11) . .
C67 C68 C54 119.5(11) . .
C100 C101 C103 72.4(19) . .
C100 C101 C102 24.1(13) . .
C103 C101 C102 48.6(14) . .
C102 C103 C101 69.6(18) . .
C102 C103 C103 156.5(16) . 6_565
C101 C103 C103 132.3(14) . 6_565
C102 C103 C100 25.5(12) . .
C101 C103 C100 44.3(13) . .
C103 C103 C100 169.1(12) 6_565 .
C102 C100 N100 67(2) . .
C102 C100 C101 114(3) . .
N100 C100 C101 175(2) . .
C102 C100 C103 51(3) . .
N100 C100 C103 117(2) . .
C101 C100 C103 63.3(18) . .
C100 C102 N100 71(2) . .
C100 C102 C103 104(3) . .
N100 C102 C103 173(3) . .
C100 C102 C101 42(2) . .
N100 C102 C101 113(2) . .
C103 C102 C101 61.8(17) . .
C805 C809 N801 170(9) . .
O800 C800 C801 82(2) . .
C1 N1 Mn1 148.8(10) . .
C2 N2 Mn2 148.6(9) . .
C5 N5 Mn4 164.9(8) . .
C34 N6 C35 119.1(8) . .
C34 N6 Mn4 118.4(6) . .
C35 N6 Mn4 120.3(5) . .
C28 N7 C27 119.6(8) . .
C28 N7 Mn4 117.5(6) . .
C27 N7 Mn4 120.6(6) . .
C18 N8 C15 119.0(9) . .
C18 N8 Mn4 119.9(6) . .
C15 N8 Mn4 120.7(6) . .
C21 N9 C20 119.7(8) . .
C21 N9 Mn4 118.2(6) . .
C20 N9 Mn4 122.0(6) . .
C11 N10 C10 120.8(7) . .
C11 N10 Mn4 119.7(6) . .
C10 N10 Mn4 119.2(5) . .
C44 N11 C44 120.8(10) . 6_565
C44 N11 Mn1 119.6(5) . .
C44 N11 Mn1 119.6(5) 6_565 .
C46 N12 C40 119.8(8) . .
C46 N12 Mn1 121.9(6) . .
C40 N12 Mn1 118.3(6) . .
C42 N13 C45 119.2(8) . .
C42 N13 Mn1 118.1(6) . .
C45 N13 Mn1 122.6(6) . .
C56 N14 C56 119.2(10) . 6_565
C56 N14 Mn2 118.1(5) . .
C56 N14 Mn2 118.1(5) 6_565 .
C55 N15 C54 117.8(8) . .
C55 N15 Mn2 120.2(6) . .
C54 N15 Mn2 118.8(6) . .
C51 N16 C47 118.6(8) . .
C51 N16 Mn2 121.1(6) . .
C47 N16 Mn2 117.8(6) . .
C102 N100 C100 42.8(14) . .
C802 C803 O800 115(3) . .
C800 O800 C803 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 2.056(10) .
Re1 C3 2.079(12) .
Re1 C5 2.080(9) 6_565
Re1 C5 2.080(9) .
Re1 C1 2.082(12) .
Re1 C4 2.111(10) .
Re1 C4 2.111(10) 6_565
Mn1 N1 2.114(10) .
Mn1 N13 2.230(7) 6_565
Mn1 N13 2.230(7) .
Mn1 N12 2.244(7) .
Mn1 N12 2.244(7) 6_565
Mn1 N11 2.276(10) .
Mn2 N2 2.135(10) .
Mn2 N16 2.252(7) .
Mn2 N16 2.252(7) 6_565
Mn2 N14 2.278(9) .
Mn2 N15 2.284(8) 6_565
Mn2 N15 2.284(8) .
Mn4 N5 2.096(7) .
Mn4 N6 2.227(7) .
Mn4 N9 2.229(7) .
Mn4 N7 2.236(8) .
Mn4 N8 2.245(8) .
Mn4 N10 2.263(7) .
P1 F4 1.580(7) .
P1 F4 1.580(7) 6
P1 F1 1.592(8) .
P1 F3 1.592(7) 6
P1 F3 1.592(7) .
P1 F2 1.605(8) .
P2 F6 1.38(2) .
P2 F7 1.41(3) .
P2 F8 1.42(2) .
P2 F9 1.48(2) .
P2 F10 1.50(3) .
P2 F5 1.76(2) .
P3 F16 1.21(2) .
P3 F15 1.240(18) .
P3 F12 1.48(2) .
P3 F14 1.50(2) .
P3 F13 1.60(2) .
P3 F11 1.72(5) .
P4 F19 1.37(8) .
P4 F8 2.12(3) .
F15 F16 1.71(3) .
N801 C809 1.02(5) .
N801 N801 1.28(3) 6
N801 C805 1.64(3) .
C805 C809 0.63(5) .
N802 C806 1.42(4) .
N802 N802 1.48(5) 6_565
C1 N1 1.161(14) .
C2 N2 1.173(13) .
C3 N3 1.121(15) .
C4 N4 1.147(11) .
C5 N5 1.161(11) .
C10 N10 1.356(11) .
C10 C14 1.363(11) .
C10 C29 1.550(12) .
C11 N10 1.343(11) .
C11 C12 1.398(11) .
C11 C25 1.556(13) .
C12 C13 1.362(13) .
C13 C14 1.385(13) .
C15 N8 1.357(11) .
C15 C16 1.392(13) .
C15 C25 1.535(13) .
C16 C17 1.382(14) .
C17 C19 1.370(14) .
C18 N8 1.338(11) .
C18 C19 1.351(14) .
C20 N9 1.359(12) .
C20 C22 1.399(12) .
C20 C25 1.547(13) .
C21 N9 1.327(12) .
C21 C24 1.396(13) .
C22 C23 1.335(14) .
C23 C24 1.409(15) .
C25 C26 1.532(12) .
C27 N7 1.357(11) .
C27 C30 1.370(13) .
C27 C29 1.539(12) .
C28 N7 1.324(11) .
C28 C65 1.404(14) .
C29 C33 1.548(12) .
C29 C35 1.561(13) .
C30 C31 1.406(15) .
C31 C65 1.384(15) .
C32 C62 1.374(15) .
C32 C42 1.395(14) .
C34 N6 1.326(11) .
C34 C36 1.402(13) .
C35 N6 1.353(11) .
C35 C59 1.383(12) .
C36 C60 1.318(15) .
C37 C38 1.358(14) .
C37 C46 1.401(12) .
C38 C39 1.376(14) .
C39 C40 1.391(13) .
C40 N12 1.347(12) .
C41 C43 1.533(12) .
C41 C44 1.539(13) .
C41 C45 1.543(13) .
C41 C46 1.555(14) .
C42 N13 1.323(11) .
C44 N11 1.348(10) .
C44 C63 1.410(13) .
C45 N13 1.350(11) .
C45 C61 1.357(13) .
C46 N12 1.326(11) .
C47 N16 1.355(11) .
C47 C48 1.398(14) .
C48 C49 1.353(15) .
C49 C50 1.369(14) .
C50 C51 1.393(12) .
C51 N16 1.342(11) .
C51 C52 1.527(13) .
C52 C56 1.556(12) 6_565
C52 C53 1.559(12) .
C52 C54 1.573(13) .
C54 N15 1.336(11) .
C54 C68 1.390(13) .
C55 N15 1.333(12) .
C55 C66 1.365(14) .
C56 N14 1.333(9) .
C56 C57 1.393(12) .
C56 C52 1.556(12) 6_565
C57 C58 1.380(11) .
C58 C57 1.380(11) 6_565
C59 C60 1.371(14) .
C61 C62 1.408(15) .
C63 C64 1.336(13) .
C64 C63 1.336(13) 6_565
C66 C67 1.338(16) .
C67 C68 1.338(16) .
C101 C100 1.39(3) .
C101 C103 1.78(4) .
C101 C102 1.89(4) .
C103 C102 1.51(4) .
C103 C103 1.89(6) 6_565
C103 C100 1.90(4) .
C100 C102 0.84(3) .
C100 N100 1.17(2) .
C102 N100 1.14(2) .
C800 O800 1.48(2) .
C800 C801 1.54(3) .
N11 C44 1.348(10) 6_565
N14 C56 1.333(9) 6_565
C802 C803 1.55(3) .
C803 O800 1.59(3) .
