#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:00:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178929 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/58/4115822.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_4115822
loop_
_publ_author_name
'Frank M. Tabellion'
'S. Russell Seidel'
'Atta M. Arif'
'Peter J. Stang'
_publ_section_title
;
 A Novel, Tunable Manganese Coordination System Based on a Flexible
 "Spacer" Unit: Noncovalent Templation Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11982
_journal_page_last               11990
_journal_paper_doi               10.1021/ja0114310
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C60 H44 F24 Mn2 N4 O8'
_chemical_formula_weight         1514.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.198(2)
_cell_angle_beta                 72.195(2)
_cell_angle_gamma                73.270(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6022(6)
_cell_length_b                   15.4929(6)
_cell_length_c                   17.3102(5)
_cell_measurement_reflns_used    38286
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     3180.2(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGx, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0838
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20985
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         14066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0547
_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)+(0.0372P)²+1.4185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                7704
_reflns_number_total             14066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0114310_3.cif
_cod_data_source_block           '[Mn(hfacac)2(1,3-bpyp)]2*(cis-stilbene)'
_cod_database_code               4115822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.76002(3) 0.60428(3) 0.12555(2) 0.03318(13) Uani 1 1 d . . .
Mn2 Mn 0.75895(3) 0.10758(3) 0.61908(2) 0.03124(13) Uani 1 1 d . . .
F1 F 0.96799(19) 0.82385(16) -0.16736(12) 0.0785(7) Uani 1 1 d . . .
F2 F 0.83053(19) 0.79455(19) -0.17855(12) 0.0877(8) Uani 1 1 d . . .
F3 F 0.96272(18) 0.68429(15) -0.15450(11) 0.0683(6) Uani 1 1 d . . .
F4 F 0.8394(2) 0.95627(15) 0.05619(14) 0.0889(8) Uani 1 1 d . . .
F5 F 0.82851(19) 0.85883(15) 0.17915(13) 0.0734(7) Uani 1 1 d . . .
F6 F 0.69034(19) 0.93300(17) 0.13504(17) 0.0884(8) Uani 1 1 d . . .
F7 F 0.9555(2) 0.6476(3) 0.3248(2) 0.0847(12) Uani 0.862(4) 1 d P A 1
F8 F 1.0369(3) 0.5141(2) 0.3152(3) 0.1125(16) Uani 0.862(4) 1 d P A 1
F9 F 1.0458(3) 0.6327(4) 0.20724(16) 0.1072(16) Uani 0.862(4) 1 d P A 1
F7' F 0.9861(16) 0.6765(13) 0.2405(14) 0.072(6) Uiso 0.138(4) 1 d P A 2
F8' F 0.9787(14) 0.5716(16) 0.3515(10) 0.057(5) Uiso 0.138(4) 1 d P A 2
F9' F 1.0622(11) 0.5474(12) 0.2456(10) 0.040(4) Uiso 0.138(4) 1 d P A 2
F10 F 0.63962(17) 0.53171(18) 0.46718(11) 0.0766(7) Uani 1 1 d . . .
F11 F 0.62232(19) 0.42562(17) 0.42513(13) 0.0824(7) Uani 1 1 d . . .
F12 F 0.53128(16) 0.56410(19) 0.39006(13) 0.0836(8) Uani 1 1 d . . .
F13 F 0.97596(16) 0.19628(14) 0.34737(11) 0.0617(6) Uani 1 1 d . . .
F14 F 0.85197(16) 0.31555(15) 0.32006(11) 0.0661(6) Uani 1 1 d . . .
F15 F 0.98834(15) 0.33106(14) 0.34606(11) 0.0580(5) Uani 1 1 d . . .
F16 F 0.8226(2) 0.45738(15) 0.57502(13) 0.0787(7) Uani 1 1 d . . .
F17 F 0.81314(17) 0.35183(15) 0.69479(12) 0.0669(6) Uani 1 1 d . . .
F18 F 0.67390(17) 0.42421(14) 0.64928(14) 0.0681(6) Uani 1 1 d . . .
F19 F 1.0288(3) 0.0059(2) 0.8106(4) 0.139(2) Uani 0.862(4) 1 d P A 1
F20 F 0.9432(2) 0.1267(3) 0.8422(2) 0.1092(16) Uani 0.862(4) 1 d P A 1
F21 F 1.0292(3) 0.1349(4) 0.71952(17) 0.1173(18) Uani 0.862(4) 1 d P A 1
F19' F 0.9709(11) 0.0434(12) 0.8591(8) 0.033(4) Uiso 0.138(4) 1 d P A 2
F20' F 0.9649(12) 0.1701(9) 0.7657(10) 0.041(4) Uiso 0.138(4) 1 d P A 2
F21' F 1.0504(12) 0.0511(13) 0.7442(10) 0.040(4) Uiso 0.138(4) 1 d P A 2
F22 F 0.62537(17) 0.00990(19) 0.96326(11) 0.0832(8) Uani 1 1 d . . .
F23 F 0.5862(2) -0.06569(18) 0.89915(14) 0.0964(9) Uani 1 1 d . . .
F24 F 0.52105(16) 0.07987(18) 0.88115(13) 0.0774(7) Uani 1 1 d . . .
O1 O 0.82868(16) 0.66696(14) -0.00550(11) 0.0399(5) Uani 1 1 d . . .
O2 O 0.74879(16) 0.74613(14) 0.13202(12) 0.0417(5) Uani 1 1 d . . .
O3 O 0.89511(15) 0.57905(14) 0.18295(12) 0.0393(5) Uani 1 1 d . . .
O4 O 0.68864(15) 0.54060(15) 0.25572(11) 0.0401(5) Uani 1 1 d . . .
O5 O 0.83228(16) 0.17630(14) 0.49055(11) 0.0392(5) Uani 1 1 d . . .
O6 O 0.73901(16) 0.24624(14) 0.63218(12) 0.0398(5) Uani 1 1 d . . .
O7 O 0.88742(15) 0.07889(14) 0.68416(11) 0.0379(5) Uani 1 1 d . . .
O8 O 0.68204(15) 0.04081(15) 0.74659(12) 0.0400(5) Uani 1 1 d . . .
N1 N 0.59416(19) 0.64966(17) 0.10638(14) 0.0363(6) Uani 1 1 d . . .
N2 N 0.19223(18) 0.53331(16) -0.09402(14) 0.0343(6) Uani 1 1 d . . .
N3 N 0.80815(18) -0.02449(16) 0.58173(14) 0.0325(6) Uani 1 1 d . . .
N4 N 0.4063(2) -0.14197(18) 0.39853(15) 0.0389(6) Uani 1 1 d . . .
C1 C 0.8578(2) 0.7443(2) -0.04096(17) 0.0351(7) Uani 1 1 d . . .
C2 C 0.8475(2) 0.8145(2) -0.00542(18) 0.0391(8) Uani 1 1 d . . .
H2 H 0.8775 0.8680 -0.0393 0.047 Uiso 1 1 calc R . .
C3 C 0.7947(2) 0.8092(2) 0.07823(18) 0.0350(7) Uani 1 1 d . . .
C4 C 0.9051(3) 0.7622(2) -0.13609(19) 0.0449(8) Uani 1 1 d . . .
C5 C 0.7884(3) 0.8904(2) 0.1112(2) 0.0467(8) Uani 1 1 d . . .
C6 C 0.8860(2) 0.5765(2) 0.25744(17) 0.0324(7) Uani 1 1 d . A .
C7 C 0.8012(2) 0.5594(2) 0.32700(17) 0.0351(7) Uani 1 1 d . . .
H7 H 0.8055 0.5608 0.3803 0.042 Uiso 1 1 calc R . .
C8 C 0.7108(2) 0.5404(2) 0.32074(17) 0.0343(7) Uani 1 1 d . . .
C9 C 0.9814(3) 0.5933(2) 0.2753(2) 0.0420(8) Uani 1 1 d . . .
C10 C 0.6252(3) 0.5163(3) 0.40118(19) 0.0453(8) Uani 1 1 d . . .
C11 C 0.5625(3) 0.7278(2) 0.0478(2) 0.0471(8) Uani 1 1 d . . .
H11 H 0.6116 0.7671 0.0142 0.057 Uiso 1 1 calc R . .
C12 C 0.4616(3) 0.7549(2) 0.0330(2) 0.0490(9) Uani 1 1 d . . .
H12 H 0.4433 0.8115 -0.0096 0.059 Uiso 1 1 calc R . .
C13 C 0.3881(2) 0.6995(2) 0.08038(17) 0.0353(7) Uani 1 1 d . . .
C14 C 0.4202(2) 0.6204(2) 0.14170(19) 0.0449(8) Uani 1 1 d . . .
H14 H 0.3720 0.5805 0.1767 0.054 Uiso 1 1 calc R . .
C15 C 0.5211(2) 0.5978(2) 0.15348(19) 0.0454(8) Uani 1 1 d . . .
H15 H 0.5400 0.5426 0.1972 0.054 Uiso 1 1 calc R . .
C16 C 0.2786(2) 0.7180(2) 0.06692(19) 0.0454(8) Uani 1 1 d . . .
H16A H 0.2278 0.7362 0.1161 0.054 Uiso 1 1 calc R . .
H16B H 0.2658 0.6580 0.0675 0.054 Uiso 1 1 calc R . .
C17 C 0.2536(3) 0.7924(2) -0.0130(2) 0.0437(8) Uani 1 1 d . . .
H17A H 0.3119 0.7832 -0.0621 0.052 Uiso 1 1 calc R . .
H17B H 0.2482 0.8555 -0.0082 0.052 Uiso 1 1 calc R . .
C18 C 0.1501(2) 0.7885(2) -0.0288(2) 0.0440(8) Uani 1 1 d . . .
H18A H 0.0933 0.7904 0.0228 0.053 Uiso 1 1 calc R . .
H18B H 0.1305 0.8446 -0.0755 0.053 Uiso 1 1 calc R . .
C19 C 0.1591(2) 0.7008(2) -0.05146(18) 0.0345(7) Uani 1 1 d . . .
C20 C 0.1104(2) 0.6263(2) 0.00221(18) 0.0386(7) Uani 1 1 d . . .
H20 H 0.0639 0.6314 0.0547 0.046 Uiso 1 1 calc R . .
C21 C 0.1292(2) 0.5453(2) -0.02022(17) 0.0359(7) Uani 1 1 d . . .
H21 H 0.0959 0.4953 0.0184 0.043 Uiso 1 1 calc R . .
C22 C 0.2354(2) 0.6068(2) -0.14750(18) 0.0393(8) Uani 1 1 d . . .
H22 H 0.2780 0.6016 -0.2012 0.047 Uiso 1 1 calc R . .
C23 C 0.2212(2) 0.6892(2) -0.12854(18) 0.0392(8) Uani 1 1 d . . .
H23 H 0.2544 0.7387 -0.1687 0.047 Uiso 1 1 calc R . .
C24 C 0.8648(2) 0.2518(2) 0.46188(17) 0.0327(7) Uani 1 1 d . . .
C25 C 0.8513(2) 0.3173(2) 0.50379(17) 0.0354(7) Uani 1 1 d . . .
H25 H 0.8860 0.3690 0.4760 0.042 Uiso 1 1 calc R . .
C26 C 0.7882(2) 0.3096(2) 0.58537(18) 0.0340(7) Uani 1 1 d . . .
C27 C 0.9216(2) 0.2735(2) 0.36814(18) 0.0381(7) Uani 1 1 d . . .
C28 C 0.7752(3) 0.3868(2) 0.6255(2) 0.0444(8) Uani 1 1 d . . .
C29 C 0.8744(2) 0.0738(2) 0.75990(17) 0.0330(7) Uani 1 1 d . A .
C30 C 0.7865(2) 0.0567(2) 0.82605(17) 0.0386(7) Uani 1 1 d . . .
H30 H 0.7870 0.0565 0.8809 0.046 Uiso 1 1 calc R . .
C31 C 0.6981(2) 0.0398(2) 0.81403(17) 0.0366(7) Uani 1 1 d . . .
C32 C 0.9682(3) 0.0866(2) 0.7831(2) 0.0435(8) Uani 1 1 d . . .
C33 C 0.6073(3) 0.0157(3) 0.8901(2) 0.0511(9) Uani 1 1 d . . .
C34 C 0.7630(2) -0.0985(2) 0.63167(18) 0.0412(8) Uani 1 1 d . . .
H34 H 0.7174 -0.0947 0.6848 0.049 Uiso 1 1 calc R . .
C35 C 0.7798(2) -0.1789(2) 0.60927(19) 0.0422(8) Uani 1 1 d . . .
H35 H 0.7451 -0.2287 0.6464 0.051 Uiso 1 1 calc R . .
C36 C 0.8471(2) -0.1883(2) 0.53272(17) 0.0331(7) Uani 1 1 d . . .
C37 C 0.8970(2) -0.1137(2) 0.48279(17) 0.0350(7) Uani 1 1 d . . .
H37 H 0.9461 -0.1174 0.4309 0.042 Uiso 1 1 calc R . .
C38 C 0.8749(2) -0.0343(2) 0.50877(17) 0.0355(7) Uani 1 1 d . . .
H38 H 0.9090 0.0163 0.4729 0.043 Uiso 1 1 calc R . .
C39 C 0.8595(2) -0.2725(2) 0.50407(19) 0.0391(7) Uani 1 1 d . . .
H39A H 0.8774 -0.3309 0.5494 0.047 Uiso 1 1 calc R . .
H39B H 0.9181 -0.2717 0.4531 0.047 Uiso 1 1 calc R . .
C40 C 0.7572(2) -0.2720(2) 0.48308(18) 0.0387(7) Uani 1 1 d . . .
H40A H 0.7639 -0.3323 0.4722 0.046 Uiso 1 1 calc R . .
H40B H 0.6979 -0.2676 0.5327 0.046 Uiso 1 1 calc R . .
C41 C 0.7322(2) -0.1904(2) 0.40578(19) 0.0459(8) Uani 1 1 d . . .
H41A H 0.7469 -0.1326 0.4083 0.055 Uiso 1 1 calc R . .
H41B H 0.7787 -0.2048 0.3535 0.055 Uiso 1 1 calc R . .
C42 C 0.6195(2) -0.1729(2) 0.40177(18) 0.0370(7) Uani 1 1 d . . .
C43 C 0.5882(3) -0.2073(2) 0.3519(2) 0.0476(8) Uani 1 1 d . . .
H43 H 0.6395 -0.2421 0.3168 0.057 Uiso 1 1 calc R . .
C44 C 0.4833(3) -0.1919(2) 0.3522(2) 0.0517(9) Uani 1 1 d . . .
H44 H 0.4644 -0.2178 0.3179 0.062 Uiso 1 1 calc R . .
C45 C 0.4365(2) -0.1070(2) 0.44630(18) 0.0426(8) Uani 1 1 d . . .
H45 H 0.3841 -0.0707 0.4795 0.051 Uiso 1 1 calc R . .
C46 C 0.5406(3) -0.1215(2) 0.4493(2) 0.0463(8) Uani 1 1 d . . .
H46 H 0.5578 -0.0957 0.4845 0.056 Uiso 1 1 calc R . .
C47 C 0.2997(3) 0.4078(2) 0.2467(3) 0.0607(10) Uani 1 1 d . . .
H47 H 0.2506 0.4140 0.2980 0.073 Uiso 1 1 calc R . .
C48 C 0.2635(4) 0.4254(3) 0.1758(4) 0.0836(14) Uani 1 1 d . . .
H48 H 0.1899 0.4404 0.1788 0.100 Uiso 1 1 calc R . .
C49 C 0.3335(4) 0.4213(3) 0.1010(4) 0.0936(15) Uani 1 1 d . . .
H49 H 0.3082 0.4339 0.0518 0.112 Uiso 1 1 calc R . .
C50 C 0.4408(4) 0.3991(3) 0.0958(3) 0.0747(12) Uani 1 1 d . . .
H50 H 0.4894 0.3983 0.0432 0.090 Uiso 1 1 calc R . .
C51 C 0.4765(3) 0.3782(2) 0.1682(2) 0.0540(9) Uani 1 1 d . . .
H51 H 0.5502 0.3615 0.1653 0.065 Uiso 1 1 calc R . .
C52 C 0.4068(3) 0.3811(2) 0.2450(2) 0.0457(8) Uani 1 1 d . . .
C53 C 0.4436(3) 0.3634(2) 0.3213(2) 0.0574(10) Uani 1 1 d . . .
H53 H 0.4095 0.4072 0.3529 0.069 Uiso 1 1 calc R . .
C54 C 0.5187(3) 0.2938(2) 0.3529(2) 0.0576(10) Uani 1 1 d . . .
H54 H 0.5348 0.2988 0.4007 0.069 Uiso 1 1 calc R . .
C55 C 0.5801(3) 0.2109(2) 0.32482(18) 0.0445(8) Uani 1 1 d . . .
C56 C 0.6805(3) 0.1712(3) 0.34009(19) 0.0531(9) Uani 1 1 d . . .
H56 H 0.7078 0.1976 0.3690 0.064 Uiso 1 1 calc R . .
C57 C 0.7411(3) 0.0940(3) 0.3139(2) 0.0648(11) Uani 1 1 d . . .
H57 H 0.8101 0.0685 0.3239 0.078 Uiso 1 1 calc R . .
C58 C 0.7021(3) 0.0540(3) 0.2735(2) 0.0676(11) Uani 1 1 d . . .
H58 H 0.7444 0.0018 0.2543 0.081 Uiso 1 1 calc R . .
C59 C 0.6017(3) 0.0897(3) 0.2608(2) 0.0622(10) Uani 1 1 d . . .
H59 H 0.5737 0.0605 0.2347 0.075 Uiso 1 1 calc R . .
C60 C 0.5410(3) 0.1676(2) 0.2856(2) 0.0527(9) Uani 1 1 d . . .
H60 H 0.4718 0.1920 0.2760 0.063 Uiso 1 1 calc R . .
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'
Mn Mn 0.3368 0.7283 '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_3
O1 Mn1 O4 178.62(8) .
O1 Mn1 O2 81.59(7) .
O4 Mn1 O2 99.21(8) .
O1 Mn1 O3 100.14(7) .
O4 Mn1 O3 81.12(7) .
O2 Mn1 O3 79.07(8) .
O1 Mn1 N1 93.84(8) .
O4 Mn1 N1 85.07(8) .
O2 Mn1 N1 88.83(8) .
O3 Mn1 N1 159.87(8) .
O1 Mn1 N2 86.38(8) 2_665
O4 Mn1 N2 92.97(8) 2_665
O2 Mn1 N2 165.79(8) 2_665
O3 Mn1 N2 95.75(8) 2_665
N1 Mn1 N2 99.55(9) 2_665
O8 Mn2 O5 178.57(8) .
O8 Mn2 O6 98.12(8) .
O5 Mn2 O6 81.55(7) .
O8 Mn2 O7 80.49(7) .
O5 Mn2 O7 100.81(7) .
O6 Mn2 O7 80.52(8) .
O8 Mn2 N3 93.61(8) .
O5 Mn2 N3 86.83(8) .
O6 Mn2 N3 167.38(8) .
O7 Mn2 N3 96.94(8) .
O8 Mn2 N4 81.11(8) 2_656
O5 Mn2 N4 97.50(8) 2_656
O6 Mn2 N4 90.79(9) 2_656
O7 Mn2 N4 158.28(8) 2_656
N3 Mn2 N4 95.63(9) 2_656
C1 O1 Mn1 129.98(19) .
C3 O2 Mn1 127.60(19) .
C6 O3 Mn1 124.23(18) .
C8 O4 Mn1 127.54(18) .
C24 O5 Mn2 129.07(18) .
C26 O6 Mn2 127.79(19) .
C29 O7 Mn2 125.06(18) .
C31 O8 Mn2 127.67(18) .
C11 N1 C15 115.8(3) .
C11 N1 Mn1 123.01(19) .
C15 N1 Mn1 121.2(2) .
C22 N2 C21 116.2(3) .
C22 N2 Mn1 119.5(2) 2_665
C21 N2 Mn1 124.04(19) 2_665
C38 N3 C34 116.4(3) .
C38 N3 Mn2 124.48(19) .
C34 N3 Mn2 118.95(19) .
C44 N4 C45 116.3(3) .
C44 N4 Mn2 119.3(2) 2_656
C45 N4 Mn2 123.9(2) 2_656
O1 C1 C2 128.1(3) .
O1 C1 C4 113.7(3) .
C2 C1 C4 118.1(3) .
C1 C2 C3 122.2(3) .
O2 C3 C2 128.6(3) .
O2 C3 C5 113.5(3) .
C2 C3 C5 117.9(3) .
F2 C4 F3 107.4(3) .
F2 C4 F1 107.3(3) .
F3 C4 F1 105.9(3) .
F2 C4 C1 110.7(3) .
F3 C4 C1 111.8(2) .
F1 C4 C1 113.4(3) .
F6 C5 F4 106.8(3) .
F6 C5 F5 106.0(3) .
F4 C5 F5 106.5(3) .
F6 C5 C3 112.1(3) .
F4 C5 C3 114.4(3) .
F5 C5 C3 110.6(3) .
O3 C6 C7 128.8(3) .
O3 C6 C9 115.4(2) .
C7 C6 C9 115.8(3) .
C8 C7 C6 122.1(3) .
O4 C8 C7 128.0(3) .
O4 C8 C10 113.6(3) .
C7 C8 C10 118.4(3) .
F9' C9 F7' 107.3(12) .
F9' C9 F8' 105.7(11) .
F7' C9 F8' 110.9(13) .
F9' C9 F9 59.2(8) .
F7' C9 F9 49.5(10) .
F8' C9 F9 132.8(8) .
F9' C9 F7 135.0(7) .
F7' C9 F7 63.2(10) .
F8' C9 F7 50.6(10) .
F9 C9 F7 105.7(3) .
F9' C9 F8 52.3(7) .
F7' C9 F8 140.1(9) .
F8' C9 F8 57.4(10) .
F9 C9 F8 107.1(4) .
F7 C9 F8 104.8(3) .
F9' C9 C6 111.6(7) .
F7' C9 C6 107.7(9) .
F8' C9 C6 113.4(8) .
F9 C9 C6 113.6(3) .
F7 C9 C6 113.1(3) .
F8 C9 C6 111.8(3) .
F12 C10 F11 107.3(3) .
F12 C10 F10 107.1(3) .
F11 C10 F10 105.7(3) .
F12 C10 C8 111.9(3) .
F11 C10 C8 110.6(3) .
F10 C10 C8 113.8(3) .
N1 C11 C12 123.7(3) .
C13 C12 C11 119.8(3) .
C14 C13 C12 116.3(3) .
C14 C13 C16 118.7(2) .
C12 C13 C16 124.9(3) .
C13 C14 C15 121.0(3) .
N1 C15 C14 123.3(3) .
C13 C16 C17 117.6(2) .
C16 C17 C18 112.0(2) .
C19 C18 C17 112.0(3) .
C23 C19 C20 115.9(3) .
C23 C19 C18 120.2(3) .
C20 C19 C18 123.9(3) .
C21 C20 C19 120.4(3) .
N2 C21 C20 123.4(3) .
N2 C22 C23 123.4(3) .
C22 C23 C19 120.6(3) .
O5 C24 C25 127.7(3) .
O5 C24 C27 113.9(3) .
C25 C24 C27 118.3(2) .
C24 C25 C26 122.1(3) .
O6 C26 C25 128.1(3) .
O6 C26 C28 113.5(3) .
C25 C26 C28 118.4(3) .
F13 C27 F14 107.7(3) .
F13 C27 F15 107.1(3) .
F14 C27 F15 106.6(2) .
F13 C27 C24 111.9(2) .
F14 C27 C24 109.9(2) .
F15 C27 C24 113.3(3) .
F17 C28 F16 107.1(3) .
F17 C28 F18 106.6(3) .
F16 C28 F18 106.9(3) .
F17 C28 C26 110.8(3) .
F16 C28 C26 114.3(3) .
F18 C28 C26 110.8(3) .
O7 C29 C30 128.4(3) .
O7 C29 C32 115.3(2) .
C30 C29 C32 116.2(3) .
C31 C30 C29 121.8(3) .
O8 C31 C30 127.9(3) .
O8 C31 C33 113.0(3) .
C30 C31 C33 119.1(3) .
F21' C32 F20' 109.2(10) .
F21' C32 F19' 103.5(10) .
F20' C32 F19' 112.7(10) .
F21' C32 F20 134.2(7) .
F20' C32 F20 59.3(8) .
F19' C32 F20 55.7(7) .
F21' C32 F21 56.8(8) .
F20' C32 F21 54.2(7) .
F19' C32 F21 134.5(6) .
F20 C32 F21 106.1(3) .
F21' C32 F19 52.5(7) .
F20' C32 F19 139.9(7) .
F19' C32 F19 53.8(7) .
F20 C32 F19 105.2(4) .
F21 C32 F19 105.1(4) .
F21' C32 C29 110.9(7) .
F20' C32 C29 108.6(7) .
F19' C32 C29 111.8(6) .
F20 C32 C29 114.7(3) .
F21 C32 C29 113.5(3) .
F19 C32 C29 111.4(3) .
F24 C33 F23 107.3(3) .
F24 C33 F22 106.2(3) .
F23 C33 F22 107.0(3) .
F24 C33 C31 111.1(3) .
F23 C33 C31 111.2(3) .
F22 C33 C31 113.7(3) .
N3 C34 C35 123.0(3) .
C34 C35 C36 120.6(3) .
C37 C36 C35 116.4(3) .
C37 C36 C39 122.3(3) .
C35 C36 C39 121.2(3) .
C38 C37 C36 119.7(3) .
N3 C38 C37 123.8(3) .
C36 C39 C40 110.7(2) .
C41 C40 C39 112.5(2) .
C42 C41 C40 111.7(2) .
C43 C42 C46 116.1(3) .
C43 C42 C41 122.8(3) .
C46 C42 C41 121.1(3) .
C44 C43 C42 120.7(3) .
N4 C44 C43 123.3(3) .
N4 C45 C46 122.8(3) .
C42 C46 C45 120.8(3) .
C48 C47 C52 121.2(4) .
C49 C48 C47 119.8(4) .
C48 C49 C50 120.7(4) .
C51 C50 C49 119.1(4) .
C50 C51 C52 121.1(4) .
C51 C52 C47 118.0(4) .
C51 C52 C53 121.6(3) .
C47 C52 C53 120.2(3) .
C54 C53 C52 129.0(3) .
C53 C54 C55 129.7(3) .
C56 C55 C60 117.8(3) .
C56 C55 C54 119.2(3) .
C60 C55 C54 123.0(3) .
C57 C56 C55 121.1(4) .
C58 C57 C56 120.1(4) .
C57 C58 C59 119.8(4) .
C58 C59 C60 120.5(4) .
C59 C60 C55 120.7(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1501(18) .
Mn1 O4 2.1513(18) .
Mn1 O2 2.199(2) .
Mn1 O3 2.224(2) .
Mn1 N1 2.252(2) .
Mn1 N2 2.253(2) 2_665
Mn2 O8 2.1507(18) .
Mn2 O5 2.1564(18) .
Mn2 O6 2.171(2) .
Mn2 O7 2.218(2) .
Mn2 N3 2.222(2) .
Mn2 N4 2.246(2) 2_656
F1 C4 1.325(4) .
F2 C4 1.313(4) .
F3 C4 1.322(4) .
F4 C5 1.321(4) .
F5 C5 1.323(4) .
F6 C5 1.317(4) .
F7 C9 1.313(4) .
F8 C9 1.317(4) .
F9 C9 1.301(4) .
F7' C9 1.226(18) .
F8' C9 1.233(15) .
F9' C9 1.200(14) .
F10 C10 1.326(3) .
F11 C10 1.324(4) .
F12 C10 1.312(4) .
F13 C27 1.319(3) .
F14 C27 1.325(3) .
F15 C27 1.334(3) .
F16 C28 1.325(3) .
F17 C28 1.324(3) .
F18 C28 1.329(4) .
F19 C32 1.301(4) .
F20 C32 1.292(4) .
F21 C32 1.294(4) .
F19' C32 1.254(12) .
F20' C32 1.211(13) .
F21' C32 1.206(15) .
F22 C33 1.330(4) .
F23 C33 1.318(4) .
F24 C33 1.311(4) .
O1 C1 1.253(3) .
O2 C3 1.249(3) .
O3 C6 1.245(3) .
O4 C8 1.250(3) .
O5 C24 1.249(3) .
O6 C26 1.246(3) .
O7 C29 1.245(3) .
O8 C31 1.246(3) .
N1 C11 1.332(4) .
N1 C15 1.340(3) .
N2 C22 1.342(3) .
N2 C21 1.345(3) .
N2 Mn1 2.253(2) 2_665
N3 C38 1.341(3) .
N3 C34 1.348(3) .
N4 C44 1.341(4) .
N4 C45 1.342(4) .
N4 Mn2 2.246(2) 2_656
C1 C2 1.384(4) .
C1 C4 1.528(4) .
C2 C3 1.390(4) .
C3 C5 1.528(4) .
C6 C7 1.397(4) .
C6 C9 1.530(4) .
C7 C8 1.386(4) .
C8 C10 1.524(4) .
C11 C12 1.390(4) .
C12 C13 1.379(4) .
C13 C14 1.368(4) .
C13 C16 1.509(4) .
C14 C15 1.376(4) .
C16 C17 1.512(4) .
C17 C18 1.535(4) .
C18 C19 1.507(4) .
C19 C23 1.386(4) .
C19 C20 1.391(4) .
C20 C21 1.375(4) .
C22 C23 1.376(4) .
C24 C25 1.387(4) .
C24 C27 1.529(4) .
C25 C26 1.394(4) .
C26 C28 1.529(4) .
C29 C30 1.393(4) .
C29 C32 1.531(4) .
C30 C31 1.389(4) .
C31 C33 1.523(4) .
C34 C35 1.372(4) .
C35 C36 1.391(4) .
C36 C37 1.388(4) .
C36 C39 1.503(4) .
C37 C38 1.380(4) .
C39 C40 1.540(4) .
C40 C41 1.528(4) .
C41 C42 1.497(4) .
C42 C43 1.376(4) .
C42 C46 1.378(4) .
C43 C44 1.376(4) .
C45 C46 1.382(4) .
C47 C48 1.371(6) .
C47 C52 1.389(5) .
C48 C49 1.362(6) .
C49 C50 1.383(6) .
C50 C51 1.380(5) .
C51 C52 1.385(4) .
C52 C53 1.462(5) .
C53 C54 1.339(5) .
C54 C55 1.470(5) .
C55 C56 1.391(5) .
C55 C60 1.393(5) .
C56 C57 1.380(5) .
C57 C58 1.370(5) .
C58 C59 1.372(5) .
C59 C60 1.380(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O4 Mn1 O1 C1 136(4) .
O2 Mn1 O1 C1 10.7(2) .
O3 Mn1 O1 C1 -66.6(3) .
N1 Mn1 O1 C1 98.9(3) .
N2 Mn1 O1 C1 -161.8(3) 2_665
O1 Mn1 O2 C3 -14.9(2) .
O4 Mn1 O2 C3 166.2(2) .
O3 Mn1 O2 C3 87.2(2) .
N1 Mn1 O2 C3 -109.0(2) .
N2 Mn1 O2 C3 17.5(5) 2_665
O1 Mn1 O3 C6 152.3(2) .
O4 Mn1 O3 C6 -28.3(2) .
O2 Mn1 O3 C6 73.0(2) .
N1 Mn1 O3 C6 19.0(4) .
N2 Mn1 O3 C6 -120.4(2) 2_665
O1 Mn1 O4 C8 -176(46) .
O2 Mn1 O4 C8 -50.5(3) .
O3 Mn1 O4 C8 26.8(2) .
N1 Mn1 O4 C8 -138.5(3) .
N2 Mn1 O4 C8 122.2(3) 2_665
O8 Mn2 O5 C24 93(3) .
O6 Mn2 O5 C24 16.4(2) .
O7 Mn2 O5 C24 -62.1(3) .
N3 Mn2 O5 C24 -158.6(3) .
N4 Mn2 O5 C24 106.1(2) 2_656
O8 Mn2 O6 C26 161.7(2) .
O5 Mn2 O6 C26 -19.7(2) .
O7 Mn2 O6 C26 82.8(2) .
N3 Mn2 O6 C26 3.5(5) .
N4 Mn2 O6 C26 -117.2(2) 2_656
O8 Mn2 O7 C29 -28.4(2) .
O5 Mn2 O7 C29 151.0(2) .
O6 Mn2 O7 C29 71.6(2) .
N3 Mn2 O7 C29 -120.9(2) .
N4 Mn2 O7 C29 4.0(4) 2_656
O5 Mn2 O8 C31 -127(3) .
O6 Mn2 O8 C31 -50.5(3) .
O7 Mn2 O8 C31 28.4(3) .
N3 Mn2 O8 C31 124.8(3) .
N4 Mn2 O8 C31 -140.0(3) 2_656
O1 Mn1 N1 C11 -30.4(3) .
O4 Mn1 N1 C11 150.4(3) .
O2 Mn1 N1 C11 51.1(3) .
O3 Mn1 N1 C11 103.7(3) .
N2 Mn1 N1 C11 -117.4(3) 2_665
O1 Mn1 N1 C15 148.6(2) .
O4 Mn1 N1 C15 -30.5(2) .
O2 Mn1 N1 C15 -129.9(2) .
O3 Mn1 N1 C15 -77.2(3) .
N2 Mn1 N1 C15 61.7(2) 2_665
O8 Mn2 N3 C38 -170.4(2) .
O5 Mn2 N3 C38 11.0(2) .
O6 Mn2 N3 C38 -12.0(5) .
O7 Mn2 N3 C38 -89.5(2) .
N4 Mn2 N3 C38 108.2(2) 2_656
O8 Mn2 N3 C34 14.9(2) .
O5 Mn2 N3 C34 -163.8(2) .
O6 Mn2 N3 C34 173.3(3) .
O7 Mn2 N3 C34 95.7(2) .
N4 Mn2 N3 C34 -66.5(2) 2_656
Mn1 O1 C1 C2 -4.4(5) .
Mn1 O1 C1 C4 178.8(2) .
O1 C1 C2 C3 -4.1(5) .
C4 C1 C2 C3 172.6(3) .
Mn1 O2 C3 C2 13.9(4) .
Mn1 O2 C3 C5 -167.2(2) .
C1 C2 C3 O2 -1.4(5) .
C1 C2 C3 C5 179.7(3) .
O1 C1 C4 F2 82.0(3) .
C2 C1 C4 F2 -95.2(4) .
O1 C1 C4 F3 -37.7(4) .
C2 C1 C4 F3 145.1(3) .
O1 C1 C4 F1 -157.4(3) .
C2 C1 C4 F1 25.4(4) .
O2 C3 C5 F6 -60.4(4) .
C2 C3 C5 F6 118.7(3) .
O2 C3 C5 F4 177.9(3) .
C2 C3 C5 F4 -3.0(4) .
O2 C3 C5 F5 57.7(4) .
C2 C3 C5 F5 -123.3(3) .
Mn1 O3 C6 C7 21.7(4) .
Mn1 O3 C6 C9 -159.2(2) .
O3 C6 C7 C8 1.0(5) .
C9 C6 C7 C8 -178.1(3) .
Mn1 O4 C8 C7 -17.6(5) .
Mn1 O4 C8 C10 162.3(2) .
C6 C7 C8 O4 -4.1(5) .
C6 C7 C8 C10 176.1(3) .
O3 C6 C9 F9' -46.8(10) .
C7 C6 C9 F9' 132.4(10) .
O3 C6 C9 F7' 70.7(12) .
C7 C6 C9 F7' -110.0(12) .
O3 C6 C9 F8' -166.1(12) .
C7 C6 C9 F8' 13.1(13) .
O3 C6 C9 F9 17.9(5) .
C7 C6 C9 F9 -162.9(4) .
O3 C6 C9 F7 138.5(3) .
C7 C6 C9 F7 -42.3(4) .
O3 C6 C9 F8 -103.4(4) .
C7 C6 C9 F8 75.8(4) .
O4 C8 C10 F12 -47.4(4) .
C7 C8 C10 F12 132.5(3) .
O4 C8 C10 F11 72.2(4) .
C7 C8 C10 F11 -107.9(3) .
O4 C8 C10 F10 -169.0(3) .
C7 C8 C10 F10 10.9(4) .
C15 N1 C11 C12 -1.6(5) .
Mn1 N1 C11 C12 177.5(3) .
N1 C11 C12 C13 -0.1(5) .
C11 C12 C13 C14 1.5(5) .
C11 C12 C13 C16 -176.0(3) .
C12 C13 C14 C15 -1.1(5) .
C16 C13 C14 C15 176.6(3) .
C11 N1 C15 C14 2.0(5) .
Mn1 N1 C15 C14 -177.1(3) .
C13 C14 C15 N1 -0.7(5) .
C14 C13 C16 C17 -166.4(3) .
C12 C13 C16 C17 11.0(5) .
C13 C16 C17 C18 167.0(3) .
C16 C17 C18 C19 -68.6(4) .
C17 C18 C19 C23 -69.1(4) .
C17 C18 C19 C20 108.7(3) .
C23 C19 C20 C21 3.2(4) .
C18 C19 C20 C21 -174.7(3) .
C22 N2 C21 C20 -1.6(4) .
Mn1 N2 C21 C20 172.2(2) 2_665
C19 C20 C21 N2 -1.3(5) .
C21 N2 C22 C23 2.6(4) .
Mn1 N2 C22 C23 -171.5(2) 2_665
N2 C22 C23 C19 -0.7(5) .
C20 C19 C23 C22 -2.3(4) .
C18 C19 C23 C22 175.7(3) .
Mn2 O5 C24 C25 -8.2(5) .
Mn2 O5 C24 C27 174.75(18) .
O5 C24 C25 C26 -6.0(5) .
C27 C24 C25 C26 171.0(3) .
Mn2 O6 C26 C25 15.5(4) .
Mn2 O6 C26 C28 -164.49(19) .
C24 C25 C26 O6 1.9(5) .
C24 C25 C26 C28 -178.2(3) .
O5 C24 C27 F13 -35.1(4) .
C25 C24 C27 F13 147.5(3) .
O5 C24 C27 F14 84.5(3) .
C25 C24 C27 F14 -92.9(3) .
O5 C24 C27 F15 -156.4(3) .
C25 C24 C27 F15 26.3(4) .
O6 C26 C28 F17 62.2(4) .
C25 C26 C28 F17 -117.7(3) .
O6 C26 C28 F16 -176.7(3) .
C25 C26 C28 F16 3.4(4) .
O6 C26 C28 F18 -55.9(3) .
C25 C26 C28 F18 124.1(3) .
Mn2 O7 C29 C30 20.8(4) .
Mn2 O7 C29 C32 -160.3(2) .
O7 C29 C30 C31 1.8(5) .
C32 C29 C30 C31 -177.1(3) .
Mn2 O8 C31 C30 -20.0(5) .
Mn2 O8 C31 C33 160.6(2) .
C29 C30 C31 O8 -3.0(5) .
C29 C30 C31 C33 176.4(3) .
O7 C29 C32 F21' -36.7(10) .
C30 C29 C32 F21' 142.4(10) .
O7 C29 C32 F20' 83.3(9) .
C30 C29 C32 F20' -97.6(9) .
O7 C29 C32 F19' -151.6(9) .
C30 C29 C32 F19' 27.4(10) .
O7 C29 C32 F20 147.3(4) .
C30 C29 C32 F20 -33.6(5) .
O7 C29 C32 F21 25.1(5) .
C30 C29 C32 F21 -155.9(4) .
O7 C29 C32 F19 -93.4(5) .
C30 C29 C32 F19 85.7(5) .
O8 C31 C33 F24 -63.3(4) .
C30 C31 C33 F24 117.3(3) .
O8 C31 C33 F23 56.2(4) .
C30 C31 C33 F23 -123.3(3) .
O8 C31 C33 F22 177.0(3) .
C30 C31 C33 F22 -2.4(5) .
C38 N3 C34 C35 -2.4(4) .
Mn2 N3 C34 C35 172.7(2) .
N3 C34 C35 C36 1.0(5) .
C34 C35 C36 C37 1.6(4) .
C34 C35 C36 C39 -175.0(3) .
C35 C36 C37 C38 -2.6(4) .
C39 C36 C37 C38 173.9(3) .
C34 N3 C38 C37 1.3(4) .
Mn2 N3 C38 C37 -173.6(2) .
C36 C37 C38 N3 1.3(4) .
C37 C36 C39 C40 -108.6(3) .
C35 C36 C39 C40 67.7(4) .
C36 C39 C40 C41 66.7(3) .
C39 C40 C41 C42 -162.6(3) .
C40 C41 C42 C43 -98.1(3) .
C40 C41 C42 C46 81.3(4) .
C46 C42 C43 C44 -1.4(5) .
C41 C42 C43 C44 178.0(3) .
C45 N4 C44 C43 -0.3(5) .
Mn2 N4 C44 C43 172.6(3) 2_656
C42 C43 C44 N4 1.3(5) .
C44 N4 C45 C46 -0.7(4) .
Mn2 N4 C45 C46 -173.2(2) 2_656
C43 C42 C46 C45 0.5(4) .
C41 C42 C46 C45 -178.9(3) .
N4 C45 C46 C42 0.5(5) .
C52 C47 C48 C49 -3.3(6) .
C47 C48 C49 C50 0.3(7) .
C48 C49 C50 C51 2.0(7) .
C49 C50 C51 C52 -1.4(6) .
C50 C51 C52 C47 -1.4(5) .
C50 C51 C52 C53 -177.1(3) .
C48 C47 C52 C51 3.8(5) .
C48 C47 C52 C53 179.6(3) .
C51 C52 C53 C54 -46.9(5) .
C47 C52 C53 C54 137.5(4) .
C52 C53 C54 C55 -5.7(7) .
C53 C54 C55 C56 152.4(4) .
C53 C54 C55 C60 -29.8(6) .
C60 C55 C56 C57 2.8(5) .
C54 C55 C56 C57 -179.2(3) .
C55 C56 C57 C58 -1.2(5) .
C56 C57 C58 C59 -1.4(5) .
C57 C58 C59 C60 2.3(5) .
C58 C59 C60 C55 -0.7(5) .
C56 C55 C60 C59 -1.9(5) .
C54 C55 C60 C59 -179.7(3) .
