#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:41:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179257 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317759.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_4317759
loop_
_publ_author_name
'Isabel Romero'
'Lionel Dubois'
'Marie-Noëlle Collomb'
'Alain Deronzier'
'Jean-Marc Latour'
'Jacques Pécaut'
_publ_section_title
;
 A Dinuclear Manganese(II) Complex with the {Mn2(μ-O2CCH3)3}+ Core:
 Synthesis, Structure, Characterization, Electroinduced Transformation,
 and Catalase-like Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1795
_journal_page_last               1806
_journal_paper_doi               10.1021/ic010721e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C28 H44 F12 Mn N6 P2'
_chemical_formula_weight         809.57
_chemical_name_systematic        '[Mn(bpea)2](PF6)2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.5780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9288(7)
_cell_length_b                   22.5424(13)
_cell_length_c                   13.0773(7)
_cell_measurement_temperature    298(2)
_cell_volume                     3456.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22329
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                3675
_reflns_number_total             8395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010721e_1.cif
_cod_data_source_block           struc1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_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
Mn Mn 0.93526(3) 0.342680(16) 0.85171(3) 0.04655(14) Uani 1 1 d . A .
N1 N 0.75722(16) 0.34648(9) 0.73968(15) 0.0487(5) Uani 1 1 d . A .
N2 N 0.93688(18) 0.42273(10) 0.74541(17) 0.0566(6) Uani 1 1 d . . .
N3 N 0.81013(17) 0.36341(10) 0.95418(16) 0.0530(6) Uani 1 1 d . . .
C1 C 0.7780(2) 0.37170(13) 0.6408(2) 0.0621(8) Uani 1 1 d . . .
H1A H 0.7061 0.3840 0.5989 0.075 Uiso 1 1 calc R . .
H1B H 0.8110 0.3415 0.6025 0.075 Uiso 1 1 calc R . .
C2 C 0.8569(2) 0.42379(13) 0.6593(2) 0.0584(7) Uani 1 1 d . . .
C3 C 0.8492(3) 0.46926(16) 0.5878(3) 0.0822(10) Uani 1 1 d . . .
H3A H 0.7927 0.4687 0.5284 0.099 Uiso 1 1 calc R . .
C4 C 0.9252(3) 0.51509(17) 0.6049(3) 0.0961(11) Uani 1 1 d . . .
H4A H 0.9205 0.5462 0.5577 0.115 Uiso 1 1 calc R . .
C5 C 1.0087(3) 0.51474(15) 0.6925(3) 0.0884(10) Uani 1 1 d . . .
H5A H 1.0619 0.5452 0.7053 0.106 Uiso 1 1 calc R . .
C6 C 1.0115(3) 0.46822(14) 0.7604(3) 0.0731(9) Uani 1 1 d . . .
H6A H 1.0678 0.4680 0.8200 0.088 Uiso 1 1 calc R . .
C7 C 0.6906(2) 0.38914(13) 0.78941(19) 0.0619(8) Uani 1 1 d . . .
H7A H 0.6103 0.3841 0.7604 0.074 Uiso 1 1 calc R . .
H7B H 0.7121 0.4291 0.7732 0.074 Uiso 1 1 calc R . .
C8 C 0.7077(2) 0.38224(12) 0.90580(19) 0.0504(7) Uani 1 1 d . . .
C9 C 0.6234(2) 0.39816(15) 0.9594(3) 0.0799(10) Uani 1 1 d . . .
H9A H 0.5526 0.4107 0.9239 0.096 Uiso 1 1 calc R . .
C10 C 0.6452(3) 0.39533(18) 1.0649(3) 0.0964(12) Uani 1 1 d . . .
H10A H 0.5903 0.4076 1.1025 0.116 Uiso 1 1 calc R . .
C11 C 0.7479(3) 0.37447(16) 1.1156(2) 0.0818(10) Uani 1 1 d . . .
H11A H 0.7633 0.3709 1.1877 0.098 Uiso 1 1 calc R . .
C12 C 0.8268(2) 0.35913(13) 1.0578(2) 0.0662(8) Uani 1 1 d . . .
H12A H 0.8967 0.3448 1.0923 0.079 Uiso 1 1 calc R . .
C13 C 0.6982(3) 0.28825(17) 0.7219(3) 0.0776(9) Uani 1 1 d . . .
H13A H 0.6846 0.2745 0.7885 0.093 Uiso 1 1 d . . .
C14A C 0.5902(4) 0.2839(2) 0.6464(3) 0.0794(19) Uani 0.669(7) 1 d P A -1
H14A H 0.5628 0.2438 0.6443 0.119 Uiso 0.669(7) 1 calc PR A -1
H14B H 0.6029 0.2951 0.5787 0.119 Uiso 0.669(7) 1 calc PR A -1
H14C H 0.5346 0.3098 0.6672 0.119 Uiso 0.669(7) 1 calc PR A -1
C14B C 0.7306(12) 0.2465(6) 0.6771(9) 0.115(6) Uani 0.331(7) 1 d P A -2
H14D H 0.8070 0.2362 0.7097 0.173 Uiso 0.331(7) 1 calc PR A -2
H14E H 0.7295 0.2568 0.6057 0.173 Uiso 0.331(7) 1 calc PR A -2
H14F H 0.6812 0.2132 0.6804 0.173 Uiso 0.331(7) 1 calc PR A -2
N21 N 1.09591(17) 0.30191(9) 0.80420(16) 0.0498(5) Uani 1 1 d . . .
N22 N 1.08502(18) 0.37983(10) 0.96805(17) 0.0588(6) Uani 1 1 d . . .
N23 N 0.92874(19) 0.24442(10) 0.8853(2) 0.0666(7) Uani 1 1 d . . .
C21A C 1.1824(3) 0.2994(2) 0.9001(3) 0.0528(13) Uani 0.678(5) 1 d P B -1
H21A H 1.2566 0.2911 0.8832 0.063 Uiso 0.678(5) 1 calc PR B -1
H21B H 1.1639 0.2679 0.9447 0.063 Uiso 0.678(5) 1 calc PR B -1
C21B C 1.1883(7) 0.3441(5) 0.8356(8) 0.073(3) Uani 0.322(5) 1 d P B -2
H21C H 1.1763 0.3797 0.7933 0.088 Uiso 0.322(5) 1 calc PR B -2
H21D H 1.2610 0.3267 0.8287 0.088 Uiso 0.322(5) 1 calc PR B -2
C22 C 1.1853(3) 0.35923(16) 0.9572(3) 0.0826(10) Uani 1 1 d . B .
C23 C 1.2869(3) 0.3815(2) 1.0139(3) 0.1121(14) Uani 1 1 d . . .
H23A H 1.3565 0.3671 1.0023 0.135 Uiso 1 1 calc R B .
C24 C 1.2837(4) 0.4237(2) 1.0849(3) 0.1239(16) Uani 1 1 d . B .
H24A H 1.3505 0.4383 1.1250 0.149 Uiso 1 1 calc R . .
C25 C 1.1809(4) 0.4445(2) 1.0971(4) 0.155(2) Uani 1 1 d . . .
H25A H 1.1758 0.4746 1.1446 0.186 Uiso 1 1 calc R B .
C26 C 1.0850(3) 0.42107(17) 1.0391(3) 0.1033(13) Uani 1 1 d . B .
H26A H 1.0149 0.4351 1.0505 0.124 Uiso 1 1 calc R . .
C27A C 1.0656(3) 0.24159(17) 0.7649(3) 0.0558(13) Uani 0.678(5) 1 d P B -1
H27A H 1.1338 0.2195 0.7589 0.067 Uiso 0.678(5) 1 calc PR B -1
H27B H 1.0169 0.2435 0.6968 0.067 Uiso 0.678(5) 1 calc PR B -1
C27B C 1.1271(8) 0.2470(5) 0.8750(7) 0.069(4) Uani 0.322(5) 1 d P B -2
H27C H 1.1449 0.2576 0.9481 0.083 Uiso 0.322(5) 1 calc PR B -2
H27D H 1.1897 0.2246 0.8562 0.083 Uiso 0.322(5) 1 calc PR B -2
C28 C 1.0015(3) 0.21077(14) 0.8442(3) 0.1026(13) Uani 1 1 d . B .
C29 C 1.0070(4) 0.15035(15) 0.8559(4) 0.1196(16) Uani 1 1 d . . .
H29A H 1.0621 0.1288 0.8299 0.144 Uiso 1 1 calc R B .
C30 C 0.9325(4) 0.12206(16) 0.9054(3) 0.1050(12) Uani 1 1 d . B .
H30A H 0.9344 0.0810 0.9129 0.126 Uiso 1 1 calc R . .
C31 C 0.8544(3) 0.15547(17) 0.9441(3) 0.0925(11) Uani 1 1 d . . .
H31A H 0.8010 0.1373 0.9774 0.111 Uiso 1 1 calc R B .
C32 C 0.8550(3) 0.21603(14) 0.9334(2) 0.0720(8) Uani 1 1 d . B .
H32A H 0.8019 0.2382 0.9609 0.086 Uiso 1 1 calc R . .
C33A C 1.1411(4) 0.3368(2) 0.7226(3) 0.0590(14) Uani 0.678(5) 1 d P B -1
H33A H 1.1657 0.3753 0.7515 0.071 Uiso 0.678(5) 1 calc PR B -1
H33B H 1.0789 0.3435 0.6647 0.071 Uiso 0.678(5) 1 calc PR B -1
C34A C 1.2408(6) 0.3085(3) 0.6801(6) 0.094(2) Uani 0.678(5) 1 d P B -1
H34A H 1.2623 0.3339 0.6280 0.141 Uiso 0.678(5) 1 calc PR B -1
H34B H 1.2176 0.2706 0.6499 0.141 Uiso 0.678(5) 1 calc PR B -1
H34C H 1.3046 0.3033 0.7358 0.141 Uiso 0.678(5) 1 calc PR B -1
C33B C 1.0741(9) 0.2876(7) 0.6955(8) 0.090(5) Uani 0.322(5) 1 d P B -2
H33C H 1.0382 0.3215 0.6572 0.108 Uiso 0.322(5) 1 calc PR B -2
H33D H 1.0202 0.2550 0.6841 0.108 Uiso 0.322(5) 1 calc PR B -2
C34B C 1.1781(19) 0.2706(14) 0.6508(18) 0.232(16) Uani 0.322(5) 1 d P B -2
H34D H 1.1553 0.2610 0.5785 0.348 Uiso 0.322(5) 1 calc PR B -2
H34E H 1.2143 0.2368 0.6875 0.348 Uiso 0.322(5) 1 calc PR B -2
H34F H 1.2306 0.3033 0.6581 0.348 Uiso 0.322(5) 1 calc PR B -2
P1 P 0.96887(8) 0.30193(5) 0.40137(8) 0.0885(3) Uani 1 1 d . . .
F1 F 1.0106(3) 0.33349(13) 0.3080(2) 0.1608(11) Uani 1 1 d . . .
F2 F 0.9242(2) 0.27037(11) 0.4955(2) 0.1365(9) Uani 1 1 d . . .
F3A F 0.9833(12) 0.3569(5) 0.4722(9) 0.120(4) Uani 0.554(18) 1 d P . .
F3B F 1.0323(17) 0.3506(7) 0.4711(9) 0.132(6) Uani 0.446(18) 1 d P . .
F4A F 1.0937(6) 0.2845(6) 0.4552(10) 0.172(4) Uani 0.554(18) 1 d P . .
F4B F 1.0736(13) 0.2597(6) 0.4109(12) 0.147(5) Uani 0.446(18) 1 d P . .
F5A F 0.9561(8) 0.2375(3) 0.3540(9) 0.113(3) Uani 0.554(18) 1 d P . .
F5B F 0.9020(15) 0.2637(9) 0.2985(11) 0.172(6) Uani 0.446(18) 1 d P . .
F6A F 0.8444(6) 0.3118(4) 0.3658(7) 0.108(3) Uani 0.554(18) 1 d P . .
F6B F 0.8604(14) 0.3475(10) 0.3658(10) 0.165(6) Uani 0.446(18) 1 d P . .
P2 P 1.37177(7) 0.47906(4) 0.70103(8) 0.0765(3) Uani 1 1 d . . .
F11 F 1.26196(16) 0.45211(9) 0.63166(16) 0.1107(7) Uani 1 1 d . . .
F12 F 1.4800(2) 0.50669(11) 0.7705(2) 0.1535(11) Uani 1 1 d . . .
F13A F 1.2964(6) 0.4782(4) 0.7945(6) 0.119(2) Uani 0.671(14) 1 d P . .
F13B F 1.3264(15) 0.5355(8) 0.7221(15) 0.189(9) Uani 0.329(14) 1 d P . .
F14A F 1.3202(5) 0.5435(2) 0.6773(7) 0.118(3) Uani 0.671(14) 1 d P . .
F14B F 1.3985(9) 0.5116(8) 0.5866(9) 0.122(5) Uani 0.329(14) 1 d P . .
F15A F 1.4356(9) 0.4774(5) 0.6181(8) 0.190(4) Uani 0.671(14) 1 d P . .
F15B F 1.4381(11) 0.4241(7) 0.6631(16) 0.125(7) Uani 0.329(14) 1 d P . .
F16A F 1.4115(4) 0.4148(2) 0.7420(9) 0.119(3) Uani 0.671(14) 1 d P . .
F16B F 1.364(2) 0.4567(8) 0.7986(9) 0.152(7) Uani 0.329(14) 1 d P . .
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'
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'
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
_geom_angle_publ_flag
N3 Mn N23 92.17(8) . . ?
N3 Mn N2 106.38(8) . . ?
N23 Mn N2 153.85(9) . . ?
N3 Mn N22 92.91(8) . . ?
N23 Mn N22 106.29(9) . . ?
N2 Mn N22 91.31(8) . . ?
N3 Mn N21 157.54(7) . . ?
N23 Mn N21 73.89(8) . . ?
N2 Mn N21 92.90(7) . . ?
N22 Mn N21 74.87(8) . . ?
N3 Mn N1 74.87(7) . . ?
N23 Mn N1 95.59(8) . . ?
N2 Mn N1 72.47(7) . . ?
N22 Mn N1 155.42(8) . . ?
N21 Mn N1 123.10(7) . . ?
C7 N1 C1 109.1(2) . . ?
C7 N1 C13 111.5(2) . . ?
C1 N1 C13 110.7(2) . . ?
C7 N1 Mn 104.34(14) . . ?
C1 N1 Mn 106.41(15) . . ?
C13 N1 Mn 114.38(17) . . ?
C2 N2 C6 117.3(2) . . ?
C2 N2 Mn 116.33(18) . . ?
C6 N2 Mn 126.33(19) . . ?
C12 N3 C8 117.1(2) . . ?
C12 N3 Mn 127.03(18) . . ?
C8 N3 Mn 115.85(16) . . ?
N1 C1 C2 111.3(2) . . ?
N2 C2 C3 122.3(3) . . ?
N2 C2 C1 116.9(2) . . ?
C3 C2 C1 120.8(3) . . ?
C4 C3 C2 119.4(3) . . ?
C3 C4 C5 119.4(3) . . ?
C6 C5 C4 118.2(3) . . ?
N2 C6 C5 123.4(3) . . ?
N1 C7 C8 113.3(2) . . ?
N3 C8 C9 122.1(2) . . ?
N3 C8 C7 116.9(2) . . ?
C9 C8 C7 120.8(2) . . ?
C10 C9 C8 119.0(3) . . ?
C9 C10 C11 119.8(3) . . ?
C12 C11 C10 118.0(3) . . ?
N3 C12 C11 123.9(3) . . ?
C14B C13 C14A 86.6(7) . . ?
C14B C13 N1 125.4(7) . . ?
C14A C13 N1 119.6(3) . . ?
C33B N21 C21B 114.6(7) . . ?
C33B N21 C21A 143.9(4) . . ?
C21B N21 C21A 53.8(4) . . ?
C33B N21 C27A 57.3(6) . . ?
C21B N21 C27A 145.5(4) . . ?
C21A N21 C27A 110.5(3) . . ?
C33B N21 C33A 55.8(6) . . ?
C21B N21 C33A 60.5(4) . . ?
C21A N21 C33A 109.8(3) . . ?
C27A N21 C33A 109.4(3) . . ?
C33B N21 C27B 113.1(7) . . ?
C21B N21 C27B 105.4(6) . . ?
C21A N21 C27B 53.6(4) . . ?
C27A N21 C27B 59.3(4) . . ?
C33A N21 C27B 139.8(4) . . ?
C33B N21 Mn 110.3(4) . . ?
C21B N21 Mn 106.7(4) . . ?
C21A N21 Mn 105.78(18) . . ?
C27A N21 Mn 107.32(18) . . ?
C33A N21 Mn 113.92(18) . . ?
C27B N21 Mn 106.1(3) . . ?
C26 N22 C22 116.4(3) . . ?
C26 N22 Mn 129.0(2) . . ?
C22 N22 Mn 114.48(19) . . ?
C32 N23 C28 116.7(3) . . ?
C32 N23 Mn 127.6(2) . . ?
C28 N23 Mn 115.4(2) . . ?
N21 C21A C22 109.3(3) . . ?
N21 C21B C22 105.1(5) . . ?
N22 C22 C23 122.3(3) . . ?
N22 C22 C21A 115.0(3) . . ?
C23 C22 C21A 120.9(3) . . ?
N22 C22 C21B 111.2(4) . . ?
C23 C22 C21B 114.9(4) . . ?
C21A C22 C21B 49.2(4) . . ?
C24 C23 C22 119.6(3) . . ?
C23 C24 C25 118.2(4) . . ?
C24 C25 C26 119.3(4) . . ?
N22 C26 C25 124.1(3) . . ?
N21 C27A C28 107.3(3) . . ?
N21 C27B C28 97.9(5) . . ?
N23 C28 C29 122.7(3) . . ?
N23 C28 C27A 116.6(3) . . ?
C29 C28 C27A 119.9(3) . . ?
N23 C28 C27B 104.0(4) . . ?
C29 C28 C27B 115.6(4) . . ?
C27A C28 C27B 54.7(3) . . ?
C30 C29 C28 120.0(3) . . ?
C29 C30 C31 118.1(3) . . ?
C30 C31 C32 119.6(3) . . ?
N23 C32 C31 122.8(3) . . ?
N21 C33A C34A 116.1(4) . . ?
N21 C33B C34B 115.3(11) . . ?
F6A P1 F3B 115.7(7) . . ?
F6A P1 F3A 93.6(5) . . ?
F3B P1 F3A 22.7(9) . . ?
F6A P1 F4B 148.8(6) . . ?
F3B P1 F4B 95.1(7) . . ?
F3A P1 F4B 116.4(7) . . ?
F6A P1 F1 97.5(4) . . ?
F3B P1 F1 86.9(5) . . ?
F3A P1 F1 95.0(4) . . ?
F4B P1 F1 88.6(4) . . ?
F6A P1 F5A 89.7(3) . . ?
F3B P1 F5A 153.4(6) . . ?
F3A P1 F5A 166.4(6) . . ?
F4B P1 F5A 59.1(5) . . ?
F1 P1 F5A 97.7(4) . . ?
F6A P1 F4A 169.5(5) . . ?
F3B P1 F4A 65.8(6) . . ?
F3A P1 F4A 86.5(5) . . ?
F4B P1 F4A 29.9(4) . . ?
F1 P1 F4A 93.0(4) . . ?
F5A P1 F4A 87.8(3) . . ?
F6A P1 F2 81.5(4) . . ?
F3B P1 F2 93.4(5) . . ?
F3A P1 F2 84.9(4) . . ?
F4B P1 F2 92.4(4) . . ?
F1 P1 F2 178.96(18) . . ?
F5A P1 F2 82.6(4) . . ?
F4A P1 F2 88.0(4) . . ?
F6A P1 F6B 30.0(6) . . ?
F3B P1 F6B 89.9(7) . . ?
F3A P1 F6B 70.3(7) . . ?
F4B P1 F6B 168.2(8) . . ?
F1 P1 F6B 81.0(7) . . ?
F5A P1 F6B 116.6(6) . . ?
F4A P1 F6B 155.3(6) . . ?
F2 P1 F6B 98.0(7) . . ?
F6A P1 F5B 61.6(6) . . ?
F3B P1 F5B 163.2(9) . . ?
F3A P1 F5B 152.2(8) . . ?
F4B P1 F5B 90.3(5) . . ?
F1 P1 F5B 77.3(5) . . ?
F5A P1 F5B 37.9(5) . . ?
F4A P1 F5B 120.2(5) . . ?
F2 P1 F5B 102.3(5) . . ?
F6B P1 F5B 82.0(6) . . ?
F3B F3A P1 78(2) . . ?
F3A F3B P1 79(2) . . ?
F3A F3B F4A 131(2) . . ?
P1 F3B F4A 58.3(6) . . ?
F4B F4A P1 73.8(11) . . ?
F4B F4A F3B 128.2(15) . . ?
P1 F4A F3B 55.9(5) . . ?
F4A F4B F5A 133.8(13) . . ?
F4A F4B P1 76.3(9) . . ?
F5A F4B P1 61.0(5) . . ?
F5B F5A F4B 122.4(9) . . ?
F5B F5A P1 76.0(6) . . ?
F4B F5A P1 59.9(3) . . ?
F5A F5B F6A 105.4(9) . . ?
F5A F5B P1 66.1(6) . . ?
F6A F5B P1 53.7(4) . . ?
F6B F6A P1 85.9(13) . . ?
F6B F6A F5B 121.9(18) . . ?
P1 F6A F5B 64.7(5) . . ?
F6A F6B P1 64.1(10) . . ?
F16B P2 F15A 144.9(9) . . ?
F16B P2 F13B 93.1(9) . . ?
F15A P2 F13B 116.2(8) . . ?
F16B P2 F12 78.5(7) . . ?
F15A P2 F12 87.4(4) . . ?
F13B P2 F12 80.5(7) . . ?
F16B P2 F14A 115.0(10) . . ?
F15A P2 F14A 96.7(5) . . ?
F13B P2 F14A 22.4(8) . . ?
F12 P2 F14A 89.9(2) . . ?
F16B P2 F11 101.5(7) . . ?
F15A P2 F11 93.2(4) . . ?
F13B P2 F11 98.6(7) . . ?
F12 P2 F11 179.13(15) . . ?
F14A P2 F11 89.3(2) . . ?
F16B P2 F16A 55.0(8) . . ?
F15A P2 F16A 93.7(4) . . ?
F13B P2 F16A 148.0(7) . . ?
F12 P2 F16A 90.2(2) . . ?
F14A P2 F16A 169.6(4) . . ?
F11 P2 F16A 90.4(2) . . ?
F16B P2 F15B 97.2(8) . . ?
F15A P2 F15B 51.9(7) . . ?
F13B P2 F15B 167.7(10) . . ?
F12 P2 F15B 94.9(3) . . ?
F14A P2 F15B 147.8(9) . . ?
F11 P2 F15B 85.9(3) . . ?
F16A P2 F15B 42.5(6) . . ?
F16B P2 F13A 34.5(10) . . ?
F15A P2 F13A 177.6(4) . . ?
F13B P2 F13A 65.7(8) . . ?
F12 P2 F13A 94.5(3) . . ?
F14A P2 F13A 84.9(3) . . ?
F11 P2 F13A 85.0(3) . . ?
F16A P2 F13A 84.7(3) . . ?
F15B P2 F13A 126.2(9) . . ?
F16B P2 F14B 172.4(8) . . ?
F15A P2 F14B 32.7(5) . . ?
F13B P2 F14B 85.8(8) . . ?
F12 P2 F14B 94.0(3) . . ?
F14A P2 F14B 64.8(5) . . ?
F11 P2 F14B 86.1(3) . . ?
F16A P2 F14B 125.6(5) . . ?
F15B P2 F14B 83.1(8) . . ?
F13A P2 F14B 148.4(5) . . ?
F16B F13A P2 57.7(8) . . ?
F16B F13A F13B 99.4(12) . . ?
P2 F13A F13B 51.0(5) . . ?
F14A F13B P2 93.4(18) . . ?
F14A F13B F13A 141(2) . . ?
P2 F13B F13A 63.3(7) . . ?
F13B F14A P2 64.2(16) . . ?
F13B F14A F14B 122.5(19) . . ?
P2 F14A F14B 62.0(4) . . ?
F15A F14B P2 55.2(8) . . ?
F15A F14B F14A 107.4(11) . . ?
P2 F14B F14A 53.2(4) . . ?
F14B F15A F15B 153.7(15) . . ?
F14B F15A P2 92.1(12) . . ?
F15B F15A P2 70.3(6) . . ?
F16A F15B F15A 124.8(8) . . ?
F16A F15B P2 68.3(7) . . ?
F15A F15B P2 57.8(4) . . ?
F15B F16A F16B 124.1(8) . . ?
F15B F16A P2 69.2(5) . . ?
F16B F16A P2 55.3(4) . . ?
F13A F16B F16A 139.4(14) . . ?
F13A F16B P2 87.8(10) . . ?
F16A F16B P2 69.7(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn N3 2.231(2) . ?
Mn N23 2.262(2) . ?
Mn N2 2.280(2) . ?
Mn N22 2.282(2) . ?
Mn N21 2.311(2) . ?
Mn N1 2.3498(19) . ?
N1 C7 1.473(3) . ?
N1 C1 1.475(3) . ?
N1 C13 1.487(4) . ?
N2 C2 1.336(3) . ?
N2 C6 1.348(3) . ?
N3 C12 1.336(3) . ?
N3 C8 1.338(3) . ?
C1 C2 1.496(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.366(4) . ?
C4 C5 1.372(5) . ?
C5 C6 1.371(4) . ?
C7 C8 1.506(3) . ?
C8 C9 1.374(4) . ?
C9 C10 1.358(4) . ?
C10 C11 1.365(4) . ?
C11 C12 1.357(4) . ?
C13 C14B 1.209(12) . ?
C13 C14A 1.476(5) . ?
N21 C33B 1.435(10) . ?
N21 C21B 1.456(9) . ?
N21 C21A 1.472(4) . ?
N21 C27A 1.475(4) . ?
N21 C33A 1.504(4) . ?
N21 C27B 1.549(9) . ?
N22 C26 1.315(4) . ?
N22 C22 1.315(3) . ?
N23 C32 1.335(3) . ?
N23 C28 1.337(4) . ?
C21A C22 1.538(5) . ?
C21B C22 1.633(9) . ?
C22 C23 1.393(4) . ?
C23 C24 1.335(5) . ?
C24 C25 1.349(5) . ?
C25 C26 1.358(5) . ?
C27A C28 1.560(5) . ?
C27B C28 1.690(11) . ?
C28 C29 1.371(4) . ?
C29 C30 1.351(5) . ?
C30 C31 1.366(5) . ?
C31 C32 1.372(4) . ?
C33A C34A 1.541(8) . ?
C33B C34B 1.51(2) . ?
P1 F6A 1.489(8) . ?
P1 F3B 1.534(13) . ?
P1 F3A 1.537(9) . ?
P1 F4B 1.558(9) . ?
P1 F1 1.571(3) . ?
P1 F5A 1.575(5) . ?
P1 F4A 1.576(8) . ?
P1 F2 1.595(2) . ?
P1 F6B 1.650(10) . ?
P1 F5B 1.672(9) . ?
F3A F3B 0.60(2) . ?
F3B F4A 1.690(17) . ?
F4A F4B 0.810(11) . ?
F4B F5A 1.544(15) . ?
F5A F5B 1.057(15) . ?
F5B F6A 1.626(14) . ?
F6A F6B 0.827(19) . ?
P2 F16B 1.391(11) . ?
P2 F15A 1.436(6) . ?
P2 F13B 1.429(13) . ?
P2 F12 1.565(2) . ?
P2 F14A 1.585(6) . ?
P2 F11 1.5722(19) . ?
P2 F16A 1.587(5) . ?
P2 F15B 1.597(9) . ?
P2 F13A 1.644(5) . ?
P2 F14B 1.747(11) . ?
F13A F16B 0.93(2) . ?
F13A F13B 1.68(2) . ?
F13B F14A 0.61(2) . ?
F14A F14B 1.790(15) . ?
F14B F15A 0.944(11) . ?
F15A F15B 1.336(14) . ?
F15B F16A 1.154(17) . ?
F16A F16B 1.39(2) . ?
