#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050056.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_7050056
loop_
_publ_author_name
'Fredy R. Pérez'
'Julio Belmar'
'Yanko Moreno'
'Ricardo Baggio'
'Octavio Peña'
_publ_section_title
;
 Pyrazolone-based nitrido complexes: synthesis and nitrogen transfer to
 alkenes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              283
_journal_paper_doi               10.1039/b415101a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C28 H48 Mn N7 O2'
_chemical_formula_sum            'C28 H48 Mn N7 O2'
_chemical_formula_weight         569.67
_chemical_name_systematic
;
N,N'-Bis-{[1-(n-hexyl)-3-methyl-5-oxo-2-pyrazolin-4-ilpropyliden]-1-yl}
ethylenedi-amino  manganese(V)
;
_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                113.953(3)
_cell_angle_beta                 90.227(2)
_cell_angle_gamma                102.320(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2780(11)
_cell_length_b                   13.5310(16)
_cell_length_c                   13.9489(17)
_cell_measurement_reflns_used    831
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      48.74
_cell_measurement_theta_min      4.98
_cell_volume                     1555.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.862
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9221
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SAINT/SADABS (Bruker, 2000)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0947P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                3338
_reflns_number_total             6483
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b415101a.txt
_cod_data_source_block           Mn_Cmplx
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050056
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
Mn Mn 0.73036(6) 0.54238(5) 0.57608(5) 0.0790(3) Uani 1 1 d . . .
N4 N 0.8924(4) 0.5684(3) 0.6114(3) 0.0944(10) Uani 1 1 d . . .
O1A O 0.6802(3) 0.6829(2) 0.6191(2) 0.0875(8) Uani 1 1 d D . .
N1A N 0.7370(4) 0.8536(3) 0.6143(3) 0.0949(10) Uani 1 1 d D . .
N2A N 0.7908(4) 0.9006(3) 0.5474(3) 0.1063(11) Uani 1 1 d D . .
H2AA H 0.8090 0.9701 0.5605 0.128 Uiso 1 1 calc R . .
N3A N 0.7380(3) 0.5273(3) 0.4302(2) 0.0805(8) Uani 1 1 d D . .
C1A C 0.7289(4) 0.7443(3) 0.5705(3) 0.0809(10) Uani 1 1 d D . .
C2A C 0.7750(4) 0.7171(3) 0.4691(3) 0.0797(10) Uani 1 1 d D . .
C3A C 0.8092(5) 0.8204(3) 0.4603(3) 0.0913(12) Uani 1 1 d D . .
C4A C 0.8663(6) 0.8517(4) 0.3730(4) 0.1196(16) Uani 1 1 d D . .
H4AA H 0.9032 0.9309 0.4004 0.179 Uiso 1 1 calc R . .
H4AB H 0.7873 0.8283 0.3182 0.179 Uiso 1 1 calc R . .
H4AC H 0.9450 0.8158 0.3447 0.179 Uiso 1 1 calc R . .
C5A C 0.7638(4) 0.6061(3) 0.3966(3) 0.0792(10) Uani 1 1 d D . .
C6A C 0.7903(5) 0.5837(4) 0.2842(3) 0.0970(12) Uani 1 1 d D . .
H6AA H 0.7617 0.6397 0.2665 0.116 Uiso 1 1 calc R . .
H6AB H 0.7294 0.5116 0.2376 0.116 Uiso 1 1 calc R . .
C7A C 0.9526(5) 0.5856(4) 0.2680(4) 0.1204(16) Uani 1 1 d D . .
H7AA H 0.9674 0.5718 0.1960 0.181 Uiso 1 1 calc R . .
H7AB H 0.9803 0.5292 0.2840 0.181 Uiso 1 1 calc R . .
H7AC H 1.0128 0.6572 0.3138 0.181 Uiso 1 1 calc R . .
C8A C 0.7146(5) 0.4112(3) 0.3545(3) 0.1053(14) Uani 1 1 d D . .
H8AA H 0.7840 0.4056 0.3017 0.126 Uiso 1 1 calc R . .
H8AB H 0.6150 0.3859 0.3189 0.126 Uiso 1 1 calc R . .
C9A C 0.7246(6) 0.9217(4) 0.7235(4) 0.1166(16) Uani 1 1 d D . .
H9AA H 0.6685 0.9748 0.7244 0.140 Uiso 1 1 calc R . .
H9AB H 0.6648 0.8735 0.7516 0.140 Uiso 1 1 calc R . .
C10A C 0.8539(8) 0.9826(8) 0.7957(6) 0.271(6) Uani 1 1 d D . .
H10C H 0.8280 0.9947 0.8663 0.326 Uiso 1 1 calc R . .
H10D H 0.8852 1.0550 0.7941 0.326 Uiso 1 1 calc R . .
C11A C 0.9766(8) 0.9310(7) 0.7762(5) 0.241(5) Uani 1 1 d D . .
H11C H 1.0110 0.9250 0.7089 0.290 Uiso 1 1 calc R . .
H11D H 0.9462 0.8566 0.7735 0.290 Uiso 1 1 calc R . .
C12A C 1.0950(8) 0.9979(9) 0.8603(6) 0.296(7) Uani 1 1 d D . .
H12C H 1.1004 1.0761 0.8793 0.355 Uiso 1 1 calc R . .
H12D H 1.0728 0.9834 0.9219 0.355 Uiso 1 1 calc R . .
C13A C 1.2316(9) 0.9752(10) 0.8308(6) 0.310(7) Uani 1 1 d D . .
H13C H 1.2587 0.9972 0.7739 0.371 Uiso 1 1 calc R . .
H13D H 1.2232 0.8957 0.8046 0.371 Uiso 1 1 calc R . .
C14A C 1.3482(9) 1.0335(10) 0.9184(7) 0.309(6) Uani 1 1 d D . .
H14D H 1.4309 0.9994 0.9024 0.464 Uiso 1 1 calc R . .
H14E H 1.3107 1.0296 0.9811 0.464 Uiso 1 1 calc R . .
H14F H 1.3796 1.1100 0.9294 0.464 Uiso 1 1 calc R . .
O1B O 0.6257(3) 0.5438(2) 0.6933(2) 0.0858(7) Uani 1 1 d D . .
N1B N 0.5694(4) 0.4711(3) 0.8143(3) 0.0950(10) Uani 1 1 d D . .
N2B N 0.5474(5) 0.3703(4) 0.8196(4) 0.1206(13) Uani 1 1 d D . .
H2BA H 0.5255 0.3574 0.8739 0.145 Uiso 1 1 calc R . .
N3B N 0.6825(4) 0.3786(3) 0.5102(3) 0.0902(10) Uani 1 1 d D . .
C1B C 0.6035(4) 0.4600(3) 0.7178(3) 0.0824(11) Uani 1 1 d D . .
C2B C 0.6037(4) 0.3484(3) 0.6575(3) 0.0830(11) Uani 1 1 d D . .
C3B C 0.5657(5) 0.2971(4) 0.7274(4) 0.1050(14) Uani 1 1 d D . .
C4B C 0.5453(7) 0.1776(4) 0.7112(5) 0.157(2) Uani 1 1 d D . .
H4BA H 0.5199 0.1709 0.7753 0.235 Uiso 1 1 calc R . .
H4BB H 0.6358 0.1544 0.6920 0.235 Uiso 1 1 calc R . .
H4BC H 0.4671 0.1314 0.6559 0.235 Uiso 1 1 calc R . .
C5B C 0.6363(4) 0.3081(3) 0.5521(3) 0.0876(11) Uani 1 1 d D . .
C6B C 0.6155(5) 0.1837(3) 0.4883(4) 0.1170(15) Uani 1 1 d D . .
H6BA H 0.5408 0.1435 0.5162 0.140 Uiso 1 1 calc R . .
H6BB H 0.5820 0.1638 0.4155 0.140 Uiso 1 1 calc R . .
C7B C 0.7613(6) 0.1520(4) 0.4939(5) 0.152(2) Uani 1 1 d D . .
H7BA H 0.7476 0.0730 0.4556 0.227 Uiso 1 1 calc R . .
H7BB H 0.7950 0.1734 0.5662 0.227 Uiso 1 1 calc R . .
H7BC H 0.8337 0.1896 0.4635 0.227 Uiso 1 1 calc R . .
C8B C 0.7349(6) 0.3393(4) 0.4064(4) 0.1275(17) Uani 1 1 d D . .
H8BA H 0.6803 0.2636 0.3639 0.153 Uiso 1 1 calc R . .
H8BB H 0.8391 0.3395 0.4129 0.153 Uiso 1 1 calc R . .
C9B C 0.5773(5) 0.5733(4) 0.9090(4) 0.1154(16) Uani 1 1 d D . .
H9BA H 0.4918 0.5618 0.9463 0.138 Uiso 1 1 calc R . .
H9BB H 0.5700 0.6319 0.8874 0.138 Uiso 1 1 calc R . .
C10B C 0.7142(6) 0.6124(5) 0.9840(4) 0.151(2) Uani 1 1 d D . .
H10A H 0.7047 0.6753 1.0478 0.181 Uiso 1 1 calc R . .
H10B H 0.7272 0.5533 1.0032 0.181 Uiso 1 1 calc R . .
C11B C 0.8405(6) 0.6446(5) 0.9349(4) 0.157(2) Uani 1 1 d D . .
H11A H 0.8305 0.7069 0.9198 0.189 Uiso 1 1 calc R . .
H11B H 0.8465 0.5832 0.8689 0.189 Uiso 1 1 calc R . .
C12B C 0.9757(6) 0.6763(7) 1.0060(5) 0.192(3) Uani 1 1 d D . .
H12A H 0.9680 0.7349 1.0736 0.230 Uiso 1 1 calc R . .
H12B H 0.9901 0.6128 1.0175 0.230 Uiso 1 1 calc R . .
C13B C 1.0979(7) 0.7146(8) 0.9570(6) 0.263(5) Uani 1 1 d D . .
H13A H 1.0932 0.6602 0.8848 0.316 Uiso 1 1 calc R . .
H13B H 1.0883 0.7837 0.9549 0.316 Uiso 1 1 calc R . .
C14B C 1.2379(7) 0.7322(8) 1.0098(8) 0.262(5) Uani 1 1 d D . .
H14A H 1.3147 0.7448 0.9673 0.393 Uiso 1 1 calc R . .
H14B H 1.2424 0.6678 1.0218 0.393 Uiso 1 1 calc R . .
H14C H 1.2514 0.7960 1.0762 0.393 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'
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
N4 Mn O1B 106.82(15) . . y
N4 Mn O1A 105.77(16) . . y
O1B Mn O1A 80.41(10) . . y
N4 Mn N3A 101.03(15) . . y
O1B Mn N3A 152.14(13) . . y
O1A Mn N3A 91.14(11) . . y
N4 Mn N3B 101.22(16) . . y
O1B Mn N3B 91.45(12) . . y
O1A Mn N3B 153.01(13) . . y
N3A Mn N3B 84.15(14) . . y
C1A O1A Mn 118.7(2) . . ?
C1A N1A N2A 110.5(3) . . ?
C1A N1A C9A 127.0(3) . . ?
N2A N1A C9A 121.2(3) . . ?
C3A N2A N1A 107.2(3) . . ?
C3A N2A H2AA 126.4 . . ?
N1A N2A H2AA 126.4 . . ?
C5A N3A C8A 119.6(3) . . ?
C5A N3A Mn 128.2(3) . . ?
C8A N3A Mn 112.1(3) . . ?
O1A C1A N1A 121.3(3) . . ?
O1A C1A C2A 131.1(3) . . ?
N1A C1A C2A 107.6(3) . . ?
C1A C2A C5A 122.2(3) . . ?
C1A C2A C3A 103.9(3) . . ?
C5A C2A C3A 133.3(4) . . ?
N2A C3A C2A 110.7(3) . . ?
N2A C3A C4A 117.1(4) . . ?
C2A C3A C4A 132.2(4) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
N3A C5A C2A 119.2(3) . . ?
N3A C5A C6A 122.4(4) . . ?
C2A C5A C6A 118.3(3) . . ?
C5A C6A C7A 110.8(3) . . ?
C5A C6A H6AA 109.5 . . ?
C7A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C7A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
C6A C7A H7AA 109.5 . . ?
C6A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C6A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N3A C8A C8B 111.5(4) . . ?
N3A C8A H8AA 109.3 . . ?
C8B C8A H8AA 109.3 . . ?
N3A C8A H8AB 109.3 . . ?
C8B C8A H8AB 109.3 . . ?
H8AA C8A H8AB 108.0 . . ?
C10A C9A N1A 120.6(4) . . ?
C10A C9A H9AA 107.2 . . ?
N1A C9A H9AA 107.2 . . ?
C10A C9A H9AB 107.2 . . ?
N1A C9A H9AB 107.2 . . ?
H9AA C9A H9AB 106.8 . . ?
C9A C10A C11A 115.2(5) . . ?
C9A C10A H10C 108.5 . . ?
C11A C10A H10C 108.5 . . ?
C9A C10A H10D 108.5 . . ?
C11A C10A H10D 108.5 . . ?
H10C C10A H10D 107.5 . . ?
C10A C11A C12A 108.8(4) . . ?
C10A C11A H11C 109.9 . . ?
C12A C11A H11C 109.9 . . ?
C10A C11A H11D 109.9 . . ?
C12A C11A H11D 109.9 . . ?
H11C C11A H11D 108.3 . . ?
C13A C12A C11A 111.8(5) . . ?
C13A C12A H12C 109.2 . . ?
C11A C12A H12C 109.2 . . ?
C13A C12A H12D 109.2 . . ?
C11A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
C12A C13A C14A 112.0(6) . . ?
C12A C13A H13C 109.2 . . ?
C14A C13A H13C 109.2 . . ?
C12A C13A H13D 109.2 . . ?
C14A C13A H13D 109.2 . . ?
H13C C13A H13D 107.9 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C1B O1B Mn 120.8(2) . . ?
C1B N1B N2B 109.6(3) . . ?
C1B N1B C9B 128.5(3) . . ?
N2B N1B C9B 121.1(4) . . ?
C3B N2B N1B 107.8(3) . . ?
C3B N2B H2BA 126.1 . . ?
N1B N2B H2BA 126.1 . . ?
C5B N3B C8B 119.5(3) . . ?
C5B N3B Mn 129.6(3) . . ?
C8B N3B Mn 109.8(3) . . ?
O1B C1B N1B 120.9(3) . . ?
O1B C1B C2B 130.9(4) . . ?
N1B C1B C2B 108.2(3) . . ?
C1B C2B C5B 123.0(3) . . ?
C1B C2B C3B 103.9(3) . . ?
C5B C2B C3B 133.1(4) . . ?
N2B C3B C2B 110.5(4) . . ?
N2B C3B C4B 118.7(4) . . ?
C2B C3B C4B 130.9(4) . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N3B C5B C2B 119.3(3) . . ?
N3B C5B C6B 121.2(4) . . ?
C2B C5B C6B 119.5(4) . . ?
C7B C6B C5B 109.3(4) . . ?
C7B C6B H6BA 109.8 . . ?
C5B C6B H6BA 109.8 . . ?
C7B C6B H6BB 109.8 . . ?
C5B C6B H6BB 109.8 . . ?
H6BA C6B H6BB 108.3 . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N3B C8B C8A 110.1(4) . . ?
N3B C8B H8BA 109.6 . . ?
C8A C8B H8BA 109.6 . . ?
N3B C8B H8BB 109.6 . . ?
C8A C8B H8BB 109.6 . . ?
H8BA C8B H8BB 108.1 . . ?
N1B C9B C10B 115.6(4) . . ?
N1B C9B H9BA 108.4 . . ?
C10B C9B H9BA 108.4 . . ?
N1B C9B H9BB 108.4 . . ?
C10B C9B H9BB 108.4 . . ?
H9BA C9B H9BB 107.4 . . ?
C11B C10B C9B 109.3(4) . . ?
C11B C10B H10A 109.8 . . ?
C9B C10B H10A 109.8 . . ?
C11B C10B H10B 109.8 . . ?
C9B C10B H10B 109.8 . . ?
H10A C10B H10B 108.3 . . ?
C10B C11B C12B 109.2(4) . . ?
C10B C11B H11A 109.8 . . ?
C12B C11B H11A 109.8 . . ?
C10B C11B H11B 109.8 . . ?
C12B C11B H11B 109.8 . . ?
H11A C11B H11B 108.3 . . ?
C13B C12B C11B 107.4(5) . . ?
C13B C12B H12A 110.2 . . ?
C11B C12B H12A 110.2 . . ?
C13B C12B H12B 110.2 . . ?
C11B C12B H12B 110.2 . . ?
H12A C12B H12B 108.5 . . ?
C14B C13B C12B 113.2(6) . . ?
C14B C13B H13A 108.9 . . ?
C12B C13B H13A 108.9 . . ?
C14B C13B H13B 108.9 . . ?
C12B C13B H13B 108.9 . . ?
H13A C13B H13B 107.7 . . ?
C13B C14B H14A 109.5 . . ?
C13B C14B H14B 109.5 . . ?
H14A C14B H14B 109.5 . . ?
C13B C14B H14C 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
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 N4 1.502(3) . y
Mn O1B 1.900(2) . y
Mn O1A 1.909(2) . y
Mn N3A 1.964(3) . y
Mn N3B 1.968(3) . y
O1A C1A 1.286(4) . y
N1A C1A 1.337(4) . y
N1A N2A 1.369(4) . y
N1A C9A 1.445(5) . ?
N2A C3A 1.301(4) . y
N2A H2AA 0.8600 . ?
N3A C5A 1.308(4) . y
N3A C8A 1.462(4) . ?
C1A C2A 1.402(4) . y
C2A C5A 1.410(4) . y
C2A C3A 1.422(5) . y
C3A C4A 1.508(5) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C5A C6A 1.504(4) . ?
C6A C7A 1.521(5) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A C8B 1.467(6) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9A C10A 1.424(5) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A C11A 1.430(4) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A C12A 1.452(5) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C12A C13A 1.392(6) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C13A C14A 1.459(6) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
O1B C1B 1.289(4) . y
N1B C1B 1.340(4) . y
N1B N2B 1.367(4) . y
N1B C9B 1.461(5) . ?
N2B C3B 1.305(5) . y
N2B H2BA 0.8600 . ?
N3B C5B 1.309(4) . y
N3B C8B 1.452(4) . ?
C1B C2B 1.399(5) . y
C2B C5B 1.405(5) . y
C2B C3B 1.416(5) . y
C3B C4B 1.507(5) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.9600 . ?
C5B C6B 1.519(5) . ?
C6B C7B 1.514(5) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C9B C10B 1.498(5) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B C11B 1.437(4) . ?
C10B H10A 0.9700 . ?
C10B H10B 0.9700 . ?
C11B C12B 1.469(4) . ?
C11B H11A 0.9700 . ?
C11B H11B 0.9700 . ?
C12B C13B 1.437(6) . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C13B C14B 1.416(6) . ?
C13B H13A 0.9700 . ?
C13B H13B 0.9700 . ?
C14B H14A 0.9600 . ?
C14B H14B 0.9600 . ?
C14B H14C 0.9600 . ?
