#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003775.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_7003775
loop_
_publ_author_name
'Pradère, Caroline'
'Suhard, Samuel'
'Vendier, Laure'
'Jacob, Guy'
'Chaudret, Bruno'
'Sabo-Etienne, Sylviane'
_publ_section_title
;
 Heterometallic Werner complexes as energetic materials
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              2725
_journal_page_last               2731
_journal_paper_doi               10.1039/b719515j
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '2(C36 H30 N P2), Mn N4 O12'
_chemical_formula_sum            'C72 H60 Mn N6 O12 P4'
_chemical_formula_weight         1380.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.607(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5893(14)
_cell_length_b                   20.3078(14)
_cell_length_c                   20.8751(14)
_cell_measurement_reflns_used    5721
_cell_measurement_temperature    180
_cell_measurement_theta_max      32.2009
_cell_measurement_theta_min      2.7706
_cell_measurement_wavelength     0.71073
_cell_volume                     6624.9(9)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford-Diffraction XCALIBUR'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22297
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.8827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.034
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1024P)²+8.5662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                4767
_reflns_number_total             6042
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b719515j.txt
_cod_data_source_block           caro1009
_cod_database_code               7003775
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.56067(19) 0.23336(15) 0.92058(15) 0.0229(7) Uani 1 1 d . . .
C2 C 0.6326(2) 0.27045(16) 0.95475(17) 0.0272(7) Uani 1 1 d . . .
H2 H 0.6754 0.2524 0.9916 0.033 Uiso 1 1 calc R . .
C3 C 0.6407(2) 0.33414(17) 0.93420(19) 0.0334(8) Uani 1 1 d . . .
H3 H 0.6892 0.3587 0.9572 0.04 Uiso 1 1 calc R . .
C4 C 0.5772(2) 0.36145(18) 0.8797(2) 0.0379(9) Uani 1 1 d . . .
H4 H 0.583 0.4042 0.8658 0.045 Uiso 1 1 calc R . .
C5 C 0.5059(3) 0.32534(19) 0.84603(19) 0.0411(9) Uani 1 1 d . . .
H5 H 0.4631 0.3437 0.8093 0.049 Uiso 1 1 calc R . .
C6 C 0.4968(2) 0.26141(17) 0.86641(18) 0.0333(8) Uani 1 1 d . . .
H6 H 0.4478 0.2374 0.8436 0.04 Uiso 1 1 calc R . .
C7 C 0.46254(19) 0.11114(15) 0.89167(15) 0.0224(7) Uani 1 1 d . . .
C8 C 0.3962(2) 0.08732(17) 0.91167(17) 0.0283(7) Uani 1 1 d . . .
H8 H 0.3983 0.0924 0.9565 0.034 Uiso 1 1 calc R . .
C9 C 0.3269(2) 0.05598(17) 0.86525(18) 0.0331(8) Uani 1 1 d . . .
H9 H 0.2826 0.04 0.8789 0.04 Uiso 1 1 calc R . .
C10 C 0.3237(2) 0.04849(17) 0.79852(18) 0.0332(8) Uani 1 1 d . . .
H10 H 0.277 0.0278 0.7671 0.04 Uiso 1 1 calc R . .
C11 C 0.3896(2) 0.07169(17) 0.77864(17) 0.0325(8) Uani 1 1 d . . .
H11 H 0.3875 0.0663 0.7339 0.039 Uiso 1 1 calc R . .
C12 C 0.4588(2) 0.10287(16) 0.82473(16) 0.0275(7) Uani 1 1 d . . .
H12 H 0.5031 0.1184 0.8109 0.033 Uiso 1 1 calc R . .
C13 C 0.64583(19) 0.10736(15) 0.94955(16) 0.0229(7) Uani 1 1 d . . .
C14 C 0.6734(2) 0.05293(16) 0.99204(17) 0.0283(7) Uani 1 1 d . . .
H14 H 0.6457 0.0415 1.0225 0.034 Uiso 1 1 calc R . .
C15 C 0.7424(2) 0.01571(17) 0.98881(19) 0.0356(8) Uani 1 1 d . . .
H15 H 0.7612 -0.0205 1.0172 0.043 Uiso 1 1 calc R . .
C16 C 0.7829(2) 0.03280(18) 0.94340(19) 0.0344(8) Uani 1 1 d . . .
H16 H 0.8288 0.0077 0.9412 0.041 Uiso 1 1 calc R . .
C17 C 0.7562(2) 0.08676(18) 0.90097(18) 0.0329(8) Uani 1 1 d . . .
H17 H 0.784 0.0978 0.8705 0.04 Uiso 1 1 calc R . .
C18 C 0.6876(2) 0.12427(17) 0.90417(17) 0.0274(7) Uani 1 1 d . . .
H18 H 0.6696 0.1607 0.876 0.033 Uiso 1 1 calc R . .
C19 C 0.6168(2) 0.23297(16) 1.13602(15) 0.0241(7) Uani 1 1 d . . .
C20 C 0.6125(2) 0.28575(16) 1.17759(17) 0.0279(7) Uani 1 1 d . . .
H20 H 0.5607 0.307 1.1711 0.033 Uiso 1 1 calc R . .
C21 C 0.6859(2) 0.30620(18) 1.22853(19) 0.0351(8) Uani 1 1 d . . .
H21 H 0.6834 0.3413 1.2564 0.042 Uiso 1 1 calc R . .
C22 C 0.7622(2) 0.2748(2) 1.23806(19) 0.0407(9) Uani 1 1 d . . .
H22 H 0.8112 0.2891 1.2724 0.049 Uiso 1 1 calc R . .
C23 C 0.7675(2) 0.2228(2) 1.1978(2) 0.0440(10) Uani 1 1 d . . .
H23 H 0.8197 0.2019 1.2049 0.053 Uiso 1 1 calc R . .
C24 C 0.6944(2) 0.20149(19) 1.14614(19) 0.0343(8) Uani 1 1 d . . .
H24 H 0.6976 0.1663 1.1186 0.041 Uiso 1 1 calc R . .
C25 C 0.46538(19) 0.15567(16) 1.11987(15) 0.0232(7) Uani 1 1 d . . .
C26 C 0.4635(2) 0.08729(17) 1.11946(18) 0.0323(8) Uani 1 1 d . . .
H26 H 0.4921 0.0638 1.0954 0.039 Uiso 1 1 calc R . .
C27 C 0.4189(3) 0.05443(18) 1.1550(2) 0.0410(9) Uani 1 1 d . . .
H27 H 0.4168 0.0087 1.1541 0.049 Uiso 1 1 calc R . .
C28 C 0.3775(2) 0.08919(18) 1.19182(18) 0.0361(8) Uani 1 1 d . . .
H28 H 0.3479 0.0667 1.2158 0.043 Uiso 1 1 calc R . .
C29 C 0.3799(2) 0.15703(18) 1.19304(18) 0.0314(8) Uani 1 1 d . . .
H29 H 0.3523 0.1802 1.2181 0.038 Uiso 1 1 calc R . .
C30 C 0.4234(2) 0.19076(16) 1.15706(17) 0.0274(7) Uani 1 1 d . . .
H30 H 0.4248 0.2365 1.1576 0.033 Uiso 1 1 calc R . .
C31 C 0.4537(2) 0.26416(16) 1.02783(16) 0.0246(7) Uani 1 1 d . . .
C32 C 0.4830(2) 0.32735(17) 1.02118(18) 0.0307(8) Uani 1 1 d . . .
H32 H 0.5386 0.3397 1.0463 0.037 Uiso 1 1 calc R . .
C33 C 0.4286(3) 0.37133(19) 0.9768(2) 0.0428(9) Uani 1 1 d . . .
H33 H 0.4477 0.4135 0.9723 0.051 Uiso 1 1 calc R . .
C34 C 0.3456(3) 0.3531(2) 0.9391(2) 0.0457(10) Uani 1 1 d . . .
H34 H 0.3096 0.383 0.9092 0.055 Uiso 1 1 calc R . .
C35 C 0.3167(2) 0.2910(2) 0.9457(2) 0.0412(9) Uani 1 1 d . . .
H35 H 0.2612 0.2789 0.9201 0.049 Uiso 1 1 calc R . .
C36 C 0.3696(2) 0.24647(18) 0.99020(17) 0.0318(8) Uani 1 1 d . . .
H36 H 0.3493 0.2048 0.9952 0.038 Uiso 1 1 calc R . .
N1 N 0.3805(2) 0.60342(16) 0.64043(16) 0.0384(7) Uani 1 1 d . . .
N3 N 0.54816(17) 0.14829(13) 1.02626(13) 0.0260(6) Uani 1 1 d . . .
O1 O 0.38388(19) 0.54193(14) 0.64570(15) 0.0510(7) Uani 1 1 d . . .
O2 O 0.43528(17) 0.63623(13) 0.68517(15) 0.0458(7) Uani 1 1 d . . .
O3 O 0.3235(2) 0.63128(17) 0.59386(15) 0.0593(8) Uani 1 1 d . . .
P1 P 0.55297(5) 0.15185(4) 0.95197(4) 0.0208(2) Uani 1 1 d . . .
P2 P 0.52237(5) 0.19942(4) 1.07390(4) 0.0215(2) Uani 1 1 d . . .
Mn1 Mn 0.5 0.54956(4) 0.75 0.0460(3) Uani 1 2 d SD . .
N2A N 0.3959(5) 0.4985(3) 0.8111(4) 0.0573(7) Uani 0.63 1 d PD A 1
O4A O 0.3998(3) 0.5524(2) 0.8022(3) 0.0573(7) Uani 0.63 1 d PD A 1
O5A O 0.4295(3) 0.4626(2) 0.7725(3) 0.0573(7) Uani 0.63 1 d PD A 1
O6A O 0.3349(3) 0.4670(3) 0.8223(3) 0.0573(7) Uani 0.63 1 d PD A 1
N2B N 0.3905(7) 0.4782(5) 0.7831(6) 0.0573(7) Uani 0.37 1 d PD A 2
O4B O 0.4117(6) 0.5255(5) 0.8194(5) 0.0573(7) Uani 0.37 1 d PD A 2
O5B O 0.4527(5) 0.4522(4) 0.7651(6) 0.0573(7) Uani 0.37 1 d PD A 2
O6B O 0.3530(5) 0.4443(4) 0.8116(5) 0.0573(7) Uani 0.37 1 d PD A 2
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 0 '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 0.006 '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'
Li Li -0.0003 0.0001 '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
C6 C1 C2 119.1(3) . . ?
C6 C1 P1 123.1(2) . . ?
C2 C1 P1 117.7(2) . . ?
C3 C2 C1 120.3(3) . . ?
C4 C3 C2 120.3(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C6 120.5(3) . . ?
C1 C6 C5 120.1(3) . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 P1 120.3(2) . . ?
C8 C7 P1 120.5(2) . . ?
C9 C8 C7 120.4(3) . . ?
C10 C9 C8 119.8(3) . . ?
C11 C10 C9 120.0(3) . . ?
C10 C11 C12 120.4(3) . . ?
C11 C12 C7 120.2(3) . . ?
C18 C13 C14 119.8(3) . . ?
C18 C13 P1 121.4(2) . . ?
C14 C13 P1 118.7(2) . . ?
C15 C14 C13 119.9(3) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C17 121.0(3) . . ?
C16 C17 C18 119.6(3) . . ?
C17 C18 C13 120.0(3) . . ?
C24 C19 C20 119.8(3) . . ?
C24 C19 P2 118.3(3) . . ?
C20 C19 P2 121.7(2) . . ?
C21 C20 C19 119.5(3) . . ?
C22 C21 C20 120.2(3) . . ?
C21 C22 C23 121.0(3) . . ?
C22 C23 C24 119.7(3) . . ?
C19 C24 C23 119.7(3) . . ?
C26 C25 C30 119.9(3) . . ?
C26 C25 P2 120.5(2) . . ?
C30 C25 P2 119.6(2) . . ?
C27 C26 C25 119.6(3) . . ?
C26 C27 C28 120.5(3) . . ?
C29 C28 C27 120.2(3) . . ?
C28 C29 C30 120.1(3) . . ?
C29 C30 C25 119.7(3) . . ?
C32 C31 C36 119.7(3) . . ?
C32 C31 P2 123.2(3) . . ?
C36 C31 P2 116.6(3) . . ?
C33 C32 C31 119.3(3) . . ?
C32 C33 C34 120.6(4) . . ?
C35 C34 C33 120.1(4) . . ?
C34 C35 C36 120.4(4) . . ?
C35 C36 C31 119.9(3) . . ?
O3 N1 O1 121.5(3) . . ?
O3 N1 O2 120.8(3) . . ?
O1 N1 O2 117.7(3) . . ?
P1 N3 P2 134.05(18) . . ?
N1 O1 Mn1 90.8(2) . . ?
N1 O2 Mn1 96.4(2) . . ?
N3 P1 C1 115.60(14) . . ?
N3 P1 C13 109.25(15) . . ?
C1 P1 C13 106.57(14) . . ?
N3 P1 C7 111.08(15) . . ?
C1 P1 C7 108.15(14) . . ?
C13 P1 C7 105.63(14) . . ?
N3 P2 C25 108.15(15) . . ?
N3 P2 C31 113.49(14) . . ?
C25 P2 C31 107.24(15) . . ?
N3 P2 C19 110.22(15) . . ?
C25 P2 C19 106.86(14) . . ?
C31 P2 C19 110.59(15) . . ?
O5B Mn1 O5B 50.7(4) 2_656 . ?
O5B Mn1 O5A 13.03(19) 2_656 2_656 ?
O5B Mn1 O5A 63.8(3) . 2_656 ?
O5B Mn1 O5A 63.8(3) 2_656 . ?
O5B Mn1 O5A 13.03(19) . . ?
O5A Mn1 O5A 76.8(2) 2_656 . ?
O5B Mn1 O2 132.0(3) 2_656 2_656 ?
O5B Mn1 O2 137.6(3) . 2_656 ?
O5A Mn1 O2 124.03(15) 2_656 2_656 ?
O5A Mn1 O2 131.38(17) . 2_656 ?
O5B Mn1 O2 137.6(3) 2_656 . ?
O5B Mn1 O2 132.0(3) . . ?
O5A Mn1 O2 131.38(17) 2_656 . ?
O5A Mn1 O2 124.03(15) . . ?
O2 Mn1 O2 77.70(14) 2_656 . ?
O5B Mn1 O4A 66.4(2) 2_656 2_656 ?
O5B Mn1 O4A 116.5(3) . 2_656 ?
O5A Mn1 O4A 53.55(17) 2_656 2_656 ?
O5A Mn1 O4A 129.38(19) . 2_656 ?
O2 Mn1 O4A 89.44(15) 2_656 2_656 ?
O2 Mn1 O4A 88.27(16) . 2_656 ?
O5B Mn1 O4A 116.5(3) 2_656 . ?
O5B Mn1 O4A 66.4(2) . . ?
O5A Mn1 O4A 129.38(19) 2_656 . ?
O5A Mn1 O4A 53.55(17) . . ?
O2 Mn1 O4A 88.27(16) 2_656 . ?
O2 Mn1 O4A 89.44(15) . . ?
O4A Mn1 O4A 177.1(3) 2_656 . ?
O5B Mn1 O1 81.6(3) 2_656 2_656 ?
O5B Mn1 O1 91.6(3) . 2_656 ?
O5A Mn1 O1 79.75(17) 2_656 2_656 ?
O5A Mn1 O1 94.35(17) . 2_656 ?
O2 Mn1 O1 55.01(10) 2_656 2_656 ?
O2 Mn1 O1 132.44(10) . 2_656 ?
O4A Mn1 O1 86.71(17) 2_656 2_656 ?
O4A Mn1 O1 93.48(17) . 2_656 ?
O5B Mn1 O1 91.6(3) 2_656 . ?
O5B Mn1 O1 81.6(3) . . ?
O5A Mn1 O1 94.35(17) 2_656 . ?
O5A Mn1 O1 79.75(17) . . ?
O2 Mn1 O1 132.44(10) 2_656 . ?
O2 Mn1 O1 55.01(10) . . ?
O4A Mn1 O1 93.48(17) 2_656 . ?
O4A Mn1 O1 86.71(17) . . ?
O1 Mn1 O1 172.53(14) 2_656 . ?
O5B Mn1 O4B 54.3(3) 2_656 2_656 ?
O5B Mn1 O4B 102.8(3) . 2_656 ?
O5A Mn1 O4B 42.2(2) 2_656 2_656 ?
O5A Mn1 O4B 115.2(3) . 2_656 ?
O2 Mn1 O4B 104.7(2) 2_656 2_656 ?
O2 Mn1 O4B 93.4(2) . 2_656 ?
O4A Mn1 O4B 15.3(2) 2_656 2_656 ?
O4A Mn1 O4B 167.1(3) . 2_656 ?
O1 Mn1 O4B 93.9(3) 2_656 2_656 ?
O1 Mn1 O4B 84.6(3) . 2_656 ?
O5B Mn1 O4B 102.8(4) 2_656 . ?
O5B Mn1 O4B 54.3(3) . . ?
O5A Mn1 O4B 115.2(3) 2_656 . ?
O5A Mn1 O4B 42.2(3) . . ?
O2 Mn1 O4B 93.4(2) 2_656 . ?
O2 Mn1 O4B 104.7(2) . . ?
O4A Mn1 O4B 167.1(3) 2_656 . ?
O4A Mn1 O4B 15.3(2) . . ?
O1 Mn1 O4B 84.6(3) 2_656 . ?
O1 Mn1 O4B 93.9(3) . . ?
O4B Mn1 O4B 156.8(5) 2_656 . ?
O4A N2A O6A 127.8(5) . . ?
O4A N2A O5A 111.9(6) . . ?
O6A N2A O5A 110.6(6) . . ?
N2A O4A Mn1 98.5(4) . . ?
N2A O5A Mn1 92.9(4) . . ?
O4B N2B O6B 103.7(10) . . ?
O4B N2B O5B 114.0(9) . . ?
O6B N2B O5B 119.5(9) . . ?
N2B O4B Mn1 83.9(6) . . ?
N2B O5B Mn1 91.8(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
C1 C6 1.386(5) . ?
C1 C2 1.389(5) . ?
C1 P1 1.800(3) . ?
C2 C3 1.384(5) . ?
C3 C4 1.382(5) . ?
C4 C5 1.369(5) . ?
C5 C6 1.390(5) . ?
C7 C12 1.388(4) . ?
C7 C8 1.389(4) . ?
C7 P1 1.803(3) . ?
C8 C9 1.385(5) . ?
C9 C10 1.385(5) . ?
C10 C11 1.377(5) . ?
C11 C12 1.379(5) . ?
C13 C18 1.391(4) . ?
C13 C14 1.395(5) . ?
C13 P1 1.801(3) . ?
C14 C15 1.393(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.389(5) . ?
C19 C24 1.389(5) . ?
C19 C20 1.396(5) . ?
C19 P2 1.799(3) . ?
C20 C21 1.384(5) . ?
C21 C22 1.371(5) . ?
C22 C23 1.371(6) . ?
C23 C24 1.394(5) . ?
C25 C26 1.389(5) . ?
C25 C30 1.399(4) . ?
C25 P2 1.793(3) . ?
C26 C27 1.382(5) . ?
C27 C28 1.385(5) . ?
C28 C29 1.378(5) . ?
C29 C30 1.385(5) . ?
C31 C32 1.395(5) . ?
C31 C36 1.400(5) . ?
C31 P2 1.793(3) . ?
C32 C33 1.382(5) . ?
C33 C34 1.387(6) . ?
C34 C35 1.372(6) . ?
C35 C36 1.380(5) . ?
N1 O3 1.242(4) . ?
N1 O1 1.253(4) . ?
N1 O2 1.254(4) . ?
N3 P1 1.581(3) . ?
N3 P2 1.592(3) . ?
O1 Mn1 2.379(3) . ?
O2 Mn1 2.260(3) . ?
Mn1 O5B 2.188(8) 2_656 ?
Mn1 O5B 2.188(8) . ?
Mn1 O5A 2.252(5) 2_656 ?
Mn1 O5A 2.252(5) . ?
Mn1 O2 2.260(3) 2_656 ?
Mn1 O4A 2.273(4) 2_656 ?
Mn1 O4A 2.273(4) . ?
Mn1 O1 2.379(3) 2_656 ?
Mn1 O4B 2.430(6) 2_656 ?
Mn1 O4B 2.430(6) . ?
N2A O4A 1.117(6) . ?
N2A O6A 1.283(6) . ?
N2A O5A 1.339(7) . ?
N2B O4B 1.201(5) . ?
N2B O6B 1.209(8) . ?
N2B O5B 1.322(8) . ?
