#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/55/4065529.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_4065529
loop_
_publ_author_name
'Eloi, Antoine'
'Poizat, Mael'
'Hautecoeur, Albin'
'Panossian, Armen'
'Rose-Munch, Françoise'
'Rose, Eric'
_publ_section_title
;
 Ferrocenyl-Substituted
 (η5-Hydroxyalkylcyclohexadienyl)tricarbonylmanganese Complexes:
 Synthesis, Structural Determinations, and Formation of Carbenium Ions
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5564
_journal_paper_doi               10.1021/om200905p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C27 H22 B1 F4 Fe1 Mn1 O4'
_chemical_formula_sum            'C27 H22 B F4 Fe Mn O4'
_chemical_formula_weight         608.05
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-03-18
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 101.746(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.274(2)
_cell_length_b                   9.2958(9)
_cell_length_c                   20.041(3)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    200
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     2603.5(6)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25909
_diffrn_reflns_theta_full        25.204
_diffrn_reflns_theta_max         30.005
_diffrn_reflns_theta_min         1.608
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.98
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9465
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0010722
_refine_ls_shift/su_mean         0.0000306
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 3.57P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1545
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1545
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                4916
_reflns_number_total             7393
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.17
_oxford_diffrn_Wilson_scale      6.29
_oxford_refine_ls_r_factor_ref   0.0910
_oxford_refine_ls_scale          0.4200(7)
_oxford_reflns_number_all        7381
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om200905p_si_002.cif
_cod_data_source_block           15
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_original_formula_sum        'C27 H22 B1 F4 Fe1 Mn1 O4'
_cod_database_code               4065529
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
FULL MN(1,X'S,U'S) UNTIL F(22) H(21,U[ISO]) UNTIL LAST 
EQUIV H(21,U[ISO]) UNTIL LAST 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y,z+1/2
-x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.27253(3) 1.00607(4) 0.47572(2) 0.0259 1.0000 Uani . .
Fe1 Fe 0.47560(3) 0.60378(5) 0.67561(2) 0.0288 1.0000 Uani . .
C1 C 0.2913(2) 0.8262(3) 0.55033(14) 0.0253 1.0000 Uani . .
C2 C 0.2252(2) 0.9334(3) 0.56432(15) 0.0296 1.0000 Uani . .
C3 C 0.1422(2) 0.9675(3) 0.51536(16) 0.0301 1.0000 Uani . .
C4 C 0.12856(19) 0.9014(3) 0.44973(15) 0.0258 1.0000 Uani . .
C5 C 0.1979(2) 0.8057(3) 0.43540(14) 0.0243 1.0000 Uani . .
C6 C 0.25462(19) 0.7157(3) 0.49396(13) 0.0229 1.0000 Uani . .
C7 C 0.3862(2) 0.8274(3) 0.59112(14) 0.0277 1.0000 Uani . .
C9 C 0.0352(3) 0.8942(4) 0.33534(18) 0.0477 1.0000 Uani . .
C10 C 0.19604(19) 0.5892(3) 0.51344(14) 0.0231 1.0000 Uani . .
C11 C 0.1749(3) 0.5758(4) 0.57808(16) 0.0365 1.0000 Uani . .
C12 C 0.1213(3) 0.4590(4) 0.59320(19) 0.0451 1.0000 Uani . .
C13 C 0.0851(2) 0.3588(3) 0.5437(2) 0.0389 1.0000 Uani . .
C14 C 0.1042(2) 0.3725(3) 0.47852(18) 0.0356 1.0000 Uani . .
C15 C 0.1608(2) 0.4862(3) 0.46409(15) 0.0310 1.0000 Uani . .
C16 C 0.4624(2) 0.7303(3) 0.59112(15) 0.0297 1.0000 Uani . .
C17 C 0.5558(2) 0.7509(4) 0.63699(18) 0.0412 1.0000 Uani . .
C18 C 0.6048(2) 0.6167(4) 0.6428(2) 0.0472 1.0000 Uani . .
C19 C 0.5443(3) 0.5121(4) 0.60379(18) 0.0416 1.0000 Uani . .
C20 C 0.4571(2) 0.5782(3) 0.57221(16) 0.0332 1.0000 Uani . .
C21 C 0.3734(3) 0.6341(5) 0.73527(19) 0.0480 1.0000 Uani . .
C22 C 0.3708(3) 0.4913(4) 0.71275(19) 0.0488 1.0000 Uani . .
C23 C 0.4626(3) 0.4291(4) 0.73587(19) 0.0509 1.0000 Uani . .
C24 C 0.5226(3) 0.5362(5) 0.77399(18) 0.0523 1.0000 Uani . .
C25 C 0.4673(3) 0.6640(5) 0.77382(18) 0.0511 1.0000 Uani . .
C26 C 0.3757(2) 0.9503(3) 0.44055(17) 0.0337 1.0000 Uani . .
C27 C 0.3323(2) 1.1597(3) 0.5240(2) 0.0408 1.0000 Uani . .
C28 C 0.2273(2) 1.1265(3) 0.40421(18) 0.0338 1.0000 Uani . .
O9 O 0.05238(15) 0.9538(2) 0.40364(12) 0.0347 1.0000 Uani . .
O26 O 0.44060(18) 0.9091(3) 0.42119(15) 0.0503 1.0000 Uani . .
O27 O 0.3678(2) 1.2588(3) 0.55314(18) 0.0673 1.0000 Uani . .
O28 O 0.19858(18) 1.1995(3) 0.35820(14) 0.0476 1.0000 Uani . .
B1 B 0.2500 0.7162(8) 0.2500 0.0489 1.0000 Uani S T
B2 B 0.7500 0.9320(10) 0.2500 0.0696 1.0000 Uani S T
F11 F 0.2684(3) 0.6289(3) 0.19806(14) 0.0841 1.0000 Uani . .
F12 F 0.3265(4) 0.7953(6) 0.2745(3) 0.1713 1.0000 Uani . .
F21 F 0.7109(3) 0.8462(4) 0.19550(17) 0.1089 1.0000 Uani . .
F22 F 0.8180(4) 1.0082(8) 0.2376(4) 0.2925 1.0000 Uani . .
H21 H 0.2405 0.9879 0.6052 0.048(2) 1.0000 Uiso . .
H31 H 0.1030 1.0460 0.5228 0.048(2) 1.0000 Uiso . .
H51 H 0.1967 0.7779 0.3896 0.048(2) 1.0000 Uiso . .
H61 H 0.3086 0.6769 0.4793 0.048(2) 1.0000 Uiso . .
H71 H 0.3998 0.9046 0.6227 0.048(2) 1.0000 Uiso . .
H91 H -0.0194 0.9390 0.3083 0.048(2) 1.0000 Uiso . .
H92 H 0.0894 0.9109 0.3157 0.048(2) 1.0000 Uiso . .
H93 H 0.0243 0.7936 0.3374 0.048(2) 1.0000 Uiso . .
H111 H 0.1969 0.6463 0.6119 0.048(2) 1.0000 Uiso . .
H121 H 0.1097 0.4484 0.6379 0.048(2) 1.0000 Uiso . .
H131 H 0.0473 0.2810 0.5541 0.048(2) 1.0000 Uiso . .
H141 H 0.0789 0.3047 0.4441 0.048(2) 1.0000 Uiso . .
H151 H 0.1755 0.4935 0.4201 0.048(2) 1.0000 Uiso . .
H171 H 0.5799 0.8387 0.6580 0.048(2) 1.0000 Uiso . .
H181 H 0.6663 0.5987 0.6701 0.048(2) 1.0000 Uiso . .
H191 H 0.5589 0.4129 0.6010 0.048(2) 1.0000 Uiso . .
H201 H 0.4046 0.5319 0.5435 0.048(2) 1.0000 Uiso . .
H211 H 0.3216 0.7004 0.7261 0.048(2) 1.0000 Uiso . .
H221 H 0.3170 0.4444 0.6858 0.048(2) 1.0000 Uiso . .
H231 H 0.4805 0.3330 0.7283 0.048(2) 1.0000 Uiso . .
H241 H 0.5875 0.5237 0.7963 0.048(2) 1.0000 Uiso . .
H251 H 0.4887 0.7524 0.7955 0.048(2) 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Mn1 C2 . 38.50(11) yes
C1 . Mn1 C3 . 68.20(11) yes
C2 . Mn1 C3 . 38.03(12) yes
C1 . Mn1 C4 . 78.96(10) yes
C2 . Mn1 C4 . 67.96(11) yes
C3 . Mn1 C4 . 37.59(11) yes
C1 . Mn1 C5 . 66.17(10) yes
C2 . Mn1 C5 . 80.07(11) yes
C3 . Mn1 C5 . 67.35(11) yes
C4 . Mn1 C5 . 36.75(11) yes
C1 . Mn1 C26 . 92.85(13) yes
C2 . Mn1 C26 . 130.24(13) yes
C3 . Mn1 C26 . 154.08(13) yes
C4 . Mn1 C26 . 124.02(13) yes
C5 . Mn1 C26 . 89.20(13) yes
C1 . Mn1 C27 . 104.56(14) yes
C2 . Mn1 C27 . 89.97(15) yes
C3 . Mn1 C27 . 105.89(14) yes
C4 . Mn1 C27 . 140.16(14) yes
C5 . Mn1 C27 . 169.81(14) yes
C1 . Mn1 C28 . 164.22(12) yes
C2 . Mn1 C28 . 136.44(13) yes
C3 . Mn1 C28 . 101.18(13) yes
C4 . Mn1 C28 . 85.59(12) yes
C5 . Mn1 C28 . 99.33(12) yes
C26 . Mn1 C27 . 95.68(16) yes
C26 . Mn1 C28 . 93.13(14) yes
C27 . Mn1 C28 . 89.36(15) yes
C16 . Fe1 C17 . 42.29(12) yes
C16 . Fe1 C18 . 69.05(13) yes
C17 . Fe1 C18 . 40.40(15) yes
C16 . Fe1 C19 . 68.81(13) yes
C17 . Fe1 C19 . 68.37(16) yes
C18 . Fe1 C19 . 39.98(16) yes
C16 . Fe1 C20 . 41.92(12) yes
C17 . Fe1 C20 . 70.12(14) yes
C18 . Fe1 C20 . 68.13(15) yes
C19 . Fe1 C20 . 40.08(13) yes
C16 . Fe1 C21 . 116.18(14) yes
C17 . Fe1 C21 . 129.85(16) yes
C18 . Fe1 C21 . 160.18(18) yes
C19 . Fe1 C21 . 159.19(17) yes
C20 . Fe1 C21 . 129.39(15) yes
C16 . Fe1 C22 . 129.41(14) yes
C17 . Fe1 C22 . 166.88(16) yes
C18 . Fe1 C22 . 152.62(17) yes
C19 . Fe1 C22 . 121.01(16) yes
C20 . Fe1 C22 . 110.43(14) yes
C16 . Fe1 C23 . 160.08(15) yes
C17 . Fe1 C23 . 151.62(16) yes
C18 . Fe1 C23 . 115.01(16) yes
C19 . Fe1 C23 . 101.22(15) yes
C20 . Fe1 C23 . 119.63(15) yes
C16 . Fe1 C24 . 158.98(15) yes
C17 . Fe1 C24 . 118.23(16) yes
C18 . Fe1 C24 . 100.61(16) yes
C19 . Fe1 C24 . 115.60(16) yes
C20 . Fe1 C24 . 152.57(16) yes
C16 . Fe1 C25 . 128.27(15) yes
C17 . Fe1 C25 . 108.95(16) yes
C18 . Fe1 C25 . 120.61(17) yes
C19 . Fe1 C25 . 153.27(16) yes
C20 . Fe1 C25 . 166.25(15) yes
C21 . Fe1 C22 . 39.26(16) yes
C21 . Fe1 C23 . 67.20(16) yes
C22 . Fe1 C23 . 40.17(17) yes
C21 . Fe1 C24 . 67.65(16) yes
C22 . Fe1 C24 . 67.68(16) yes
C23 . Fe1 C24 . 40.75(17) yes
C21 . Fe1 C25 . 40.30(16) yes
C22 . Fe1 C25 . 67.20(16) yes
C23 . Fe1 C25 . 68.03(17) yes
C24 . Fe1 C25 . 40.49(18) yes
Mn1 . C1 C2 . 67.40(16) yes
Mn1 . C1 C6 . 91.82(16) yes
C2 . C1 C6 . 117.9(2) yes
Mn1 . C1 C7 . 110.38(19) yes
C2 . C1 C7 . 117.7(2) yes
C6 . C1 C7 . 124.5(3) yes
Mn1 . C2 C1 . 74.10(17) yes
Mn1 . C2 C3 . 73.38(18) yes
C1 . C2 C3 . 120.7(3) yes
Mn1 . C2 H21 . 119.5 no
C1 . C2 H21 . 119.5 no
C3 . C2 H21 . 119.5 no
Mn1 . C3 C2 . 68.59(17) yes
Mn1 . C3 C4 . 72.78(17) yes
C2 . C3 C4 . 118.8(3) yes
Mn1 . C3 H31 . 120.1 no
C2 . C3 H31 . 120.1 no
C4 . C3 H31 . 120.1 no
Mn1 . C4 C3 . 69.64(16) yes
Mn1 . C4 C5 . 70.75(15) yes
C3 . C4 C5 . 119.4(3) yes
Mn1 . C4 O9 . 124.72(19) yes
C3 . C4 O9 . 114.2(3) yes
C5 . C4 O9 . 125.8(3) yes
Mn1 . C5 C4 . 72.51(15) yes
Mn1 . C5 C6 . 92.29(16) yes
C4 . C5 C6 . 118.3(2) yes
Mn1 . C5 H51 . 119.7 no
C4 . C5 H51 . 119.7 no
C6 . C5 H51 . 119.7 no
C1 . C6 C5 . 104.3(2) yes
C1 . C6 C10 . 116.4(2) yes
C5 . C6 C10 . 112.5(2) yes
C1 . C6 H61 . 107.8 no
C5 . C6 H61 . 107.8 no
C10 . C6 H61 . 107.8 no
C1 . C7 C16 . 129.3(3) yes
C1 . C7 H71 . 115.4 no
C16 . C7 H71 . 115.4 no
O9 . C9 H91 . 109.5 no
O9 . C9 H92 . 109.5 no
H91 . C9 H92 . 109.5 no
O9 . C9 H93 . 109.5 no
H91 . C9 H93 . 109.5 no
H92 . C9 H93 . 109.5 no
C6 . C10 C11 . 122.4(2) yes
C6 . C10 C15 . 118.8(2) yes
C11 . C10 C15 . 118.8(3) yes
C10 . C11 C12 . 120.2(3) yes
C10 . C11 H111 . 119.9 no
C12 . C11 H111 . 119.9 no
C11 . C12 C13 . 120.7(3) yes
C11 . C12 H121 . 119.7 no
C13 . C12 H121 . 119.7 no
C12 . C13 C14 . 119.6(3) yes
C12 . C13 H131 . 120.2 no
C14 . C13 H131 . 120.2 no
C13 . C14 C15 . 119.7(3) yes
C13 . C14 H141 . 120.1 no
C15 . C14 H141 . 120.1 no
C10 . C15 C14 . 120.9(3) yes
C10 . C15 H151 . 119.5 no
C14 . C15 H151 . 119.5 no
C7 . C16 Fe1 . 108.0(2) yes
C7 . C16 C17 . 121.1(3) yes
Fe1 . C16 C17 . 68.73(16) yes
C7 . C16 C20 . 128.2(3) yes
Fe1 . C16 C20 . 69.41(16) yes
C17 . C16 C20 . 106.3(3) yes
C16 . C17 Fe1 . 68.98(16) yes
C16 . C17 C18 . 107.7(3) yes
Fe1 . C17 C18 . 71.62(19) yes
C16 . C17 H171 . 126.1 no
Fe1 . C17 H171 . 126.1 no
C18 . C17 H171 . 126.1 no
Fe1 . C18 C17 . 67.98(19) yes
Fe1 . C18 C19 . 69.94(19) yes
C17 . C18 C19 . 108.7(3) yes
Fe1 . C18 H181 . 125.6 no
C17 . C18 H181 . 125.6 no
C19 . C18 H181 . 125.6 no
C18 . C19 Fe1 . 70.1(2) yes
C18 . C19 C20 . 109.2(3) yes
Fe1 . C19 C20 . 68.72(19) yes
C18 . C19 H191 . 125.4 no
Fe1 . C19 H191 . 125.4 no
C20 . C19 H191 . 125.4 no
C16 . C20 C19 . 108.0(3) yes
C16 . C20 Fe1 . 68.67(17) yes
C19 . C20 Fe1 . 71.20(19) yes
C16 . C20 H201 . 126.0 no
C19 . C20 H201 . 126.0 no
Fe1 . C20 H201 . 126.0 no
Fe1 . C21 C22 . 70.3(2) yes
Fe1 . C21 C25 . 69.4(2) yes
C22 . C21 C25 . 108.5(4) yes
Fe1 . C21 H211 . 125.7 no
C22 . C21 H211 . 125.7 no
C25 . C21 H211 . 125.7 no
Fe1 . C22 C21 . 70.5(2) yes
Fe1 . C22 C23 . 68.8(2) yes
C21 . C22 C23 . 108.6(4) yes
Fe1 . C22 H221 . 125.7 no
C21 . C22 H221 . 125.7 no
C23 . C22 H221 . 125.7 no
C22 . C23 Fe1 . 71.0(2) yes
C22 . C23 C24 . 107.7(3) yes
Fe1 . C23 C24 . 69.4(2) yes
C22 . C23 H231 . 126.2 no
Fe1 . C23 H231 . 126.2 no
C24 . C23 H231 . 126.2 no
C23 . C24 Fe1 . 69.86(19) yes
C23 . C24 C25 . 108.0(3) yes
Fe1 . C24 C25 . 70.7(2) yes
C23 . C24 H241 . 126.0 no
Fe1 . C24 H241 . 126.0 no
C25 . C24 H241 . 126.0 no
C21 . C25 C24 . 107.2(4) yes
C21 . C25 Fe1 . 70.3(2) yes
C24 . C25 Fe1 . 68.8(2) yes
C21 . C25 H251 . 126.4 no
C24 . C25 H251 . 126.4 no
Fe1 . C25 H251 . 126.4 no
Mn1 . C26 O26 . 176.1(3) yes
Mn1 . C27 O27 . 177.9(3) yes
Mn1 . C28 O28 . 178.4(3) yes
C9 . O9 C4 . 117.4(3) yes
F11 4_555 B1 F12 4_555 109.6(3) yes
F11 4_555 B1 F11 . 108.4(5) yes
F12 4_555 B1 F11 . 108.3(3) yes
F11 4_555 B1 F12 . 108.3(3) yes
F12 4_555 B1 F12 . 112.5(8) yes
F11 . B1 F12 . 109.6(3) yes
F21 4_655 B2 F22 4_655 111.9(5) yes
F21 4_655 B2 F21 . 109.1(7) yes
F22 4_655 B2 F21 . 106.1(3) yes
F21 4_655 B2 F22 . 106.1(3) yes
F22 4_655 B2 F22 . 111.9(11) yes
F21 . B2 F22 . 111.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 C1 . 2.223(3) yes
Mn1 C2 . 2.134(3) yes
Mn1 C3 . 2.196(3) yes
Mn1 C4 . 2.237(3) yes
Mn1 C5 . 2.215(3) yes
Mn1 C26 . 1.832(3) yes
Mn1 C27 . 1.835(3) yes
Mn1 C28 . 1.829(3) yes
Fe1 C16 . 2.039(3) yes
Fe1 C17 . 2.035(3) yes
Fe1 C18 . 2.083(3) yes
Fe1 C19 . 2.082(3) yes
Fe1 C20 . 2.049(3) yes
Fe1 C21 . 2.086(4) yes
Fe1 C22 . 2.083(4) yes
Fe1 C23 . 2.054(3) yes
Fe1 C24 . 2.048(3) yes
Fe1 C25 . 2.073(4) yes
C1 C2 . 1.439(4) yes
C1 C6 . 1.537(4) yes
C1 C7 . 1.432(4) yes
C2 C3 . 1.412(4) yes
C2 H21 . 0.950 no
C3 C4 . 1.429(4) yes
C3 H31 . 0.950 no
C4 C5 . 1.403(4) yes
C4 O9 . 1.365(3) yes
C5 C6 . 1.531(4) yes
C5 H51 . 0.950 no
C6 C10 . 1.539(4) yes
C6 H61 . 0.950 no
C7 C16 . 1.414(4) yes
C7 H71 . 0.950 no
C9 O9 . 1.451(4) yes
C9 H91 . 0.950 no
C9 H92 . 0.950 no
C9 H93 . 0.950 no
C10 C11 . 1.395(4) yes
C10 C15 . 1.395(4) yes
C11 C12 . 1.395(5) yes
C11 H111 . 0.950 no
C12 C13 . 1.382(5) yes
C12 H121 . 0.950 no
C13 C14 . 1.394(5) yes
C13 H131 . 0.950 no
C14 C15 . 1.395(4) yes
C14 H141 . 0.950 no
C15 H151 . 0.950 no
C16 C17 . 1.470(4) yes
C16 C20 . 1.462(4) yes
C17 C18 . 1.423(5) yes
C17 H171 . 0.950 no
C18 C19 . 1.424(6) yes
C18 H181 . 0.950 no
C19 C20 . 1.416(5) yes
C19 H191 . 0.950 no
C20 H201 . 0.950 no
C21 C22 . 1.400(6) yes
C21 C25 . 1.432(6) yes
C21 H211 . 0.950 no
C22 C23 . 1.421(6) yes
C22 H221 . 0.950 no
C23 C24 . 1.428(6) yes
C23 H231 . 0.950 no
C24 C25 . 1.426(6) yes
C24 H241 . 0.950 no
C25 H251 . 0.950 no
C26 O26 . 1.141(4) yes
C27 O27 . 1.152(4) yes
C28 O28 . 1.152(4) yes
B1 F11 4_555 1.387(5) yes
B1 F12 4_555 1.325(5) yes
B1 F11 . 1.387(5) yes
B1 F12 . 1.325(5) yes
B2 F21 4_655 1.376(6) yes
B2 F22 4_655 1.266(7) yes
B2 F21 . 1.376(6) yes
B2 F22 . 1.266(7) yes
