#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:22:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316360.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_4316360
loop_
_publ_author_name
'Chen-I Yang'
'Shao-Po Hung'
'Gene-Hsiang Lee'
'Motohiro Nakano'
'Hui-Lien Tsai'
_publ_section_title
;
 Slow Magnetic Relaxation in an Octanuclear Manganese Chain
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7617
_journal_page_last               7619
_journal_paper_doi               10.1021/ic100580g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C125 H176 Mn16 N64 O37'
_chemical_formula_weight         4046.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.608(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6118(4)
_cell_length_b                   24.9565(8)
_cell_length_c                   25.1167(8)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.00
_cell_volume                     8412.5(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.1085
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62462
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00241(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         14558
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+14.8092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                8299
_reflns_number_total             14558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100580g_si_002.cif
_cod_data_source_block           ic11933
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mn1 Mn 1.47337(7) -0.24222(4) 0.16692(4) 0.0353(3) Uani 1 1 d . . .
Mn2 Mn 1.22808(7) -0.28110(4) 0.08466(4) 0.0305(3) Uani 1 1 d . A .
Mn3 Mn 1.25918(7) -0.15164(4) 0.09605(4) 0.0311(3) Uani 1 1 d . A .
Mn4 Mn 1.21472(7) -0.22290(4) 0.19825(4) 0.0284(3) Uani 1 1 d . A .
Mn5 Mn 0.97084(7) -0.25553(4) 0.15607(4) 0.0275(3) Uani 1 1 d . D .
Mn6 Mn 0.90497(7) -0.32524(4) 0.25420(4) 0.0280(3) Uani 1 1 d . C .
Mn7 Mn 0.98750(7) -0.20371(4) 0.27594(4) 0.0279(3) Uani 1 1 d . C .
Mn8 Mn 0.72687(7) -0.20783(5) 0.19692(4) 0.0353(3) Uani 1 1 d . C .
O1 O 1.2318(3) -0.21855(17) 0.12576(16) 0.0305(11) Uani 1 1 d . . .
O2 O 0.9571(3) -0.26193(17) 0.22867(15) 0.0274(10) Uani 1 1 d . . .
O3 O 1.2065(3) -0.34105(19) 0.04030(16) 0.0360(11) Uani 1 1 d . . .
O4 O 1.1457(3) -0.29113(17) 0.18484(16) 0.0295(11) Uani 1 1 d . . .
O5 O 1.2847(3) -0.08594(18) 0.06518(16) 0.0349(11) Uani 1 1 d . . .
O6 O 1.2363(4) -0.24161(19) 0.02090(17) 0.0419(12) Uani 1 1 d . A .
O7 O 1.1890(3) -0.22553(17) 0.26937(15) 0.0302(11) Uani 1 1 d . . .
O8 O 1.2531(3) -0.11450(18) 0.16281(16) 0.0341(11) Uani 1 1 d . . .
O9 O 1.0002(3) -0.25269(18) 0.08596(16) 0.0331(11) Uani 1 1 d . . .
O10 O 0.8886(3) -0.35770(18) 0.18508(16) 0.0342(11) Uani 1 1 d . . .
O11 O 1.0345(3) -0.14948(18) 0.32365(16) 0.0315(11) Uani 1 1 d . . .
O12 O 1.0473(3) -0.18954(17) 0.17124(15) 0.0292(10) Uani 1 1 d . . .
O13 O 0.8606(3) -0.38886(18) 0.28101(16) 0.0340(11) Uani 1 1 d . . .
O14 O 0.9908(3) -0.24912(18) 0.33653(16) 0.0348(11) Uani 1 1 d . C .
O15 O 1.0917(3) -0.1459(2) 0.06564(19) 0.0471(13) Uani 1 1 d D . .
H15A H 1.0601 -0.1747 0.0564 0.057 Uiso 1 1 d R B .
O16 O 1.0771(3) -0.35418(19) 0.26790(17) 0.0401(12) Uani 1 1 d . . .
H16A H 1.1063 -0.3530 0.2405 0.048 Uiso 1 1 d R C .
O17 O 0.7061(4) -0.1219(2) 0.1672(2) 0.0537(14) Uani 1 1 d . . .
H17A H 0.6461 -0.1116 0.1581 0.064 Uiso 1 1 d R D .
N1 N 1.1676(4) -0.3207(2) 0.14069(19) 0.0291(13) Uani 1 1 d . . .
N2 N 1.2618(4) -0.1879(2) 0.0253(2) 0.0336(14) Uani 1 1 d . . .
N3 N 1.2577(4) -0.1469(2) 0.2080(2) 0.0307(13) Uani 1 1 d . . .
N4 N 0.9147(4) -0.3284(2) 0.14298(19) 0.0276(13) Uani 1 1 d . . .
N5 N 1.0265(4) -0.1608(2) 0.21571(19) 0.0287(13) Uani 1 1 d . . .
N6 N 0.9421(4) -0.2974(2) 0.3295(2) 0.0322(13) Uani 1 1 d . . .
N7 N 1.3868(4) -0.2987(3) 0.1099(2) 0.0432(16) Uani 1 1 d . . .
N8 N 1.4197(8) -0.3337(6) 0.0819(5) 0.038(3) Uani 0.70 1 d P A 1
N9 N 1.4456(7) -0.3625(5) 0.0523(5) 0.057(3) Uani 0.70 1 d P A 1
N8' N 1.415(2) -0.3144(12) 0.0704(13) 0.038(11) Uiso 0.30 1 d P A 2
N9' N 1.447(3) -0.3319(16) 0.0342(15) 0.093(13) Uiso 0.30 1 d P A 2
N10 N 1.4230(4) -0.1690(3) 0.1241(2) 0.0424(16) Uani 1 1 d . . .
N11 N 1.4700(6) -0.1236(5) 0.1327(4) 0.040(2) Uani 0.70 1 d P A 1
N12 N 1.5115(7) -0.0843(4) 0.1388(5) 0.069(3) Uani 0.70 1 d P A 1
N11' N 1.4817(19) -0.1469(11) 0.1068(10) 0.053(7) Uiso 0.30 1 d P A 2
N12' N 1.537(2) -0.1200(13) 0.0867(12) 0.098(9) Uiso 0.30 1 d P A 2
N13 N 1.3689(4) -0.2571(2) 0.2222(2) 0.0348(14) Uani 1 1 d . . .
N14 N 1.3738(4) -0.2901(2) 0.2580(2) 0.0362(14) Uani 1 1 d . A .
N15 N 1.3770(5) -0.3217(3) 0.2912(3) 0.0557(19) Uani 1 1 d . . .
N16 N 0.8280(4) -0.2140(2) 0.1367(2) 0.0346(14) Uani 1 1 d . . .
N17 N 0.8137(4) -0.1901(3) 0.0945(2) 0.0446(16) Uani 1 1 d . D .
N18 N 0.8019(5) -0.1668(3) 0.0546(3) 0.073(2) Uani 1 1 d . . .
N19 N 0.7541(4) -0.2859(2) 0.2401(2) 0.0357(14) Uani 1 1 d . . .
N20 N 0.6799(5) -0.3084(3) 0.2482(2) 0.0464(16) Uani 1 1 d . C .
N21 N 0.6066(6) -0.3279(3) 0.2559(4) 0.094(3) Uani 1 1 d . . .
N22 N 0.8348(4) -0.1730(2) 0.2626(2) 0.0343(14) Uani 1 1 d . . .
N23 N 0.8135(4) -0.1352(3) 0.2889(2) 0.0400(15) Uani 1 1 d . C .
N24 N 0.7928(5) -0.0996(3) 0.3144(3) 0.060(2) Uani 1 1 d . . .
N25 N 0.6117(4) -0.2557(3) 0.1375(2) 0.0398(15) Uani 1 1 d . . .
N26 N 0.6405(4) -0.2948(3) 0.1169(2) 0.0426(16) Uani 1 1 d . C .
N27 N 0.6698(5) -0.3317(3) 0.0962(3) 0.064(2) Uani 1 1 d . . .
N28 N 0.5820(4) -0.1964(2) 0.2260(2) 0.0375(14) Uani 1 1 d . . .
N29 N 0.5571(4) -0.1643(3) 0.2555(2) 0.0363(14) Uani 1 1 d . C .
N30 N 0.5310(5) -0.1334(3) 0.2851(3) 0.063(2) Uani 1 1 d . . .
C1 C 1.1765(5) -0.3905(3) 0.0482(3) 0.0321(16) Uani 1 1 d . . .
C2 C 1.1763(6) -0.4278(3) 0.0076(3) 0.045(2) Uani 1 1 d . . .
H2A H 1.2008 -0.4179 -0.0243 0.054 Uiso 1 1 calc R . .
C3 C 1.1417(7) -0.4784(4) 0.0124(3) 0.070(3) Uani 1 1 d . . .
H3A H 1.1404 -0.5030 -0.0166 0.084 Uiso 1 1 calc R . .
C4 C 1.1074(8) -0.4947(4) 0.0602(4) 0.083(3) Uani 1 1 d . . .
H4A H 1.0837 -0.5301 0.0639 0.100 Uiso 1 1 calc R . .
C5 C 1.1094(7) -0.4586(3) 0.1002(3) 0.061(2) Uani 1 1 d . . .
H5A H 1.0871 -0.4692 0.1325 0.073 Uiso 1 1 calc R . .
C6 C 1.1433(5) -0.4057(3) 0.0959(3) 0.0359(17) Uani 1 1 d . . .
C7 C 1.1370(5) -0.3691(3) 0.1396(2) 0.0311(16) Uani 1 1 d . . .
H7A H 1.1084 -0.3817 0.1692 0.037 Uiso 1 1 calc R . .
C8 C 1.3153(4) -0.0741(3) 0.0186(2) 0.0288(16) Uani 1 1 d . B .
C9 C 1.3517(5) -0.0228(3) 0.0123(3) 0.0377(18) Uani 1 1 d . . .
H9A H 1.3574 0.0022 0.0412 0.045 Uiso 1 1 calc R . .
C10 C 1.3799(5) -0.0081(3) -0.0362(3) 0.047(2) Uani 1 1 d . . .
H10A H 1.4040 0.0271 -0.0404 0.056 Uiso 1 1 calc R . .
C11 C 1.3732(6) -0.0441(3) -0.0788(3) 0.051(2) Uani 1 1 d . . .
H11A H 1.3907 -0.0334 -0.1123 0.061 Uiso 1 1 calc R . .
C12 C 1.3411(5) -0.0956(3) -0.0720(3) 0.0430(19) Uani 1 1 d . B .
H12A H 1.3385 -0.1207 -0.1007 0.052 Uiso 1 1 calc R . .
C13 C 1.3120(5) -0.1117(3) -0.0235(2) 0.0315(16) Uani 1 1 d . . .
C14 C 1.2816(5) -0.1662(3) -0.0186(2) 0.0347(17) Uani 1 1 d . B .
H14A H 1.2755 -0.1881 -0.0499 0.042 Uiso 1 1 calc R . .
C15 C 1.2366(5) -0.1970(3) 0.3114(2) 0.0304(16) Uani 1 1 d . . .
C16 C 1.2335(5) -0.2161(3) 0.3639(2) 0.0341(17) Uani 1 1 d . . .
H16B H 1.2026 -0.2495 0.3686 0.041 Uiso 1 1 calc R . .
C17 C 1.2747(5) -0.1868(3) 0.4086(3) 0.0397(19) Uani 1 1 d . . .
H17B H 1.2717 -0.2001 0.4438 0.048 Uiso 1 1 calc R . .
C18 C 1.3203(5) -0.1383(3) 0.4028(3) 0.0412(19) Uani 1 1 d . . .
H18A H 1.3479 -0.1182 0.4338 0.049 Uiso 1 1 calc R . .
C19 C 1.3257(5) -0.1189(3) 0.3519(3) 0.0406(18) Uani 1 1 d . . .
H19A H 1.3576 -0.0856 0.3481 0.049 Uiso 1 1 calc R . .
C20 C 1.2846(5) -0.1481(3) 0.3055(2) 0.0307(16) Uani 1 1 d . . .
C21 C 1.2855(4) -0.1232(3) 0.2540(3) 0.0318(16) Uani 1 1 d . . .
H21A H 1.3078 -0.0872 0.2536 0.038 Uiso 1 1 calc R . .
C22 C 0.9714(5) -0.2858(3) 0.0434(2) 0.0300(16) Uani 1 1 d . . .
C23 C 1.0025(5) -0.2728(3) -0.0056(2) 0.0338(17) Uani 1 1 d . . .
H23A H 1.0395 -0.2409 -0.0081 0.041 Uiso 1 1 calc R . .
C24 C 0.9803(5) -0.3056(3) -0.0499(3) 0.0406(19) Uani 1 1 d . . .
H24A H 1.0031 -0.2966 -0.0824 0.049 Uiso 1 1 calc R . .
C25 C 0.9245(5) -0.3518(3) -0.0472(3) 0.0406(19) Uani 1 1 d . . .
H25A H 0.9081 -0.3741 -0.0781 0.049 Uiso 1 1 calc R . .
C26 C 0.8931(5) -0.3651(3) 0.0009(3) 0.0376(17) Uani 1 1 d . . .
H26A H 0.8543 -0.3965 0.0026 0.045 Uiso 1 1 calc R . .
C27 C 0.9179(5) -0.3327(3) 0.0472(2) 0.0285(15) Uani 1 1 d . . .
C28 C 0.8919(5) -0.3528(3) 0.0968(2) 0.0296(16) Uani 1 1 d . . .
H28A H 0.8562 -0.3856 0.0958 0.035 Uiso 1 1 calc R . .
C29 C 1.0493(5) -0.0981(3) 0.3141(3) 0.0305(16) Uani 1 1 d . . .
C30 C 1.0714(5) -0.0636(3) 0.3592(3) 0.0411(19) Uani 1 1 d . . .
H30A H 1.0735 -0.0774 0.3946 0.049 Uiso 1 1 calc R . .
C31 C 1.0897(6) -0.0106(3) 0.3520(3) 0.056(2) Uani 1 1 d . . .
H31A H 1.1061 0.0120 0.3827 0.067 Uiso 1 1 calc R . .
C32 C 1.0849(7) 0.0111(3) 0.3005(3) 0.066(3) Uani 1 1 d . . .
H32A H 1.0957 0.0483 0.2961 0.079 Uiso 1 1 calc R . .
C33 C 1.0648(6) -0.0213(3) 0.2569(3) 0.048(2) Uani 1 1 d . . .
H33A H 1.0612 -0.0064 0.2218 0.058 Uiso 1 1 calc R . .
C34 C 1.0489(5) -0.0763(3) 0.2624(2) 0.0317(16) Uani 1 1 d . . .
C35 C 1.0448(5) -0.1102(3) 0.2158(3) 0.0331(17) Uani 1 1 d . . .
H35A H 1.0563 -0.0943 0.1831 0.040 Uiso 1 1 calc R . .
C36 C 0.8498(5) -0.4039(3) 0.3301(2) 0.0334(17) Uani 1 1 d . C .
C37 C 0.8037(5) -0.4536(3) 0.3369(3) 0.0373(18) Uani 1 1 d . . .
H37A H 0.7806 -0.4752 0.3063 0.045 Uiso 1 1 calc R . .
C38 C 0.7920(6) -0.4709(3) 0.3875(3) 0.050(2) Uani 1 1 d . . .
H38A H 0.7611 -0.5045 0.3914 0.060 Uiso 1 1 calc R . .
C39 C 0.8248(7) -0.4400(4) 0.4331(3) 0.067(3) Uani 1 1 d . . .
H39A H 0.8169 -0.4526 0.4678 0.080 Uiso 1 1 calc R . .
C40 C 0.8682(7) -0.3915(3) 0.4277(3) 0.061(2) Uani 1 1 d . C .
H40A H 0.8893 -0.3702 0.4589 0.074 Uiso 1 1 calc R . .
C41 C 0.8824(6) -0.3725(3) 0.3762(3) 0.0423(19) Uani 1 1 d . . .
C42 C 0.9289(5) -0.3213(3) 0.3734(3) 0.0358(17) Uani 1 1 d . C .
H42A H 0.9519 -0.3034 0.4066 0.043 Uiso 1 1 calc R . .
C43 C 1.0356(9) -0.0957(4) 0.0620(5) 0.126(5) Uiso 1 1 d D B 1
H43A H 0.9679 -0.1027 0.0686 0.151 Uiso 1 1 calc R B 1
H43B H 1.0328 -0.0803 0.0259 0.151 Uiso 1 1 calc R B 1
H43C H 1.0687 -0.0705 0.0892 0.151 Uiso 1 1 calc R B 1
C44 C 1.1346(6) -0.3726(4) 0.3169(3) 0.057(2) Uani 1 1 d . C 1
H44A H 1.2039 -0.3775 0.3119 0.068 Uiso 1 1 calc R C 1
H44B H 1.1077 -0.4069 0.3271 0.068 Uiso 1 1 calc R C 1
H44C H 1.1318 -0.3462 0.3454 0.068 Uiso 1 1 calc R C 1
C45 C 0.7816(6) -0.0825(4) 0.1617(4) 0.066(3) Uani 1 1 d . D 1
H45A H 0.7528 -0.0544 0.1366 0.079 Uiso 1 1 calc R D 1
H45B H 0.8368 -0.0998 0.1477 0.079 Uiso 1 1 calc R D 1
H45C H 0.8065 -0.0665 0.1970 0.079 Uiso 1 1 calc R D 1
N31 N 1.4518(5) -0.4682(3) 0.2066(3) 0.067(2) Uani 1 1 d . E 1
C46 C 1.4957(8) -0.4919(6) 0.2580(5) 0.114(5) Uani 1 1 d . E 1
H46A H 1.4470 -0.5174 0.2689 0.137 Uiso 1 1 calc R E 1
H46B H 1.5548 -0.5128 0.2523 0.137 Uiso 1 1 calc R E 1
C47 C 1.5258(8) -0.4554(5) 0.3021(4) 0.099(4) Uani 1 1 d . E 1
H47A H 1.5427 -0.4757 0.3358 0.118 Uiso 1 1 calc R E 1
H47B H 1.4711 -0.4307 0.3050 0.118 Uiso 1 1 calc R E 1
H47C H 1.5842 -0.4351 0.2956 0.118 Uiso 1 1 calc R E 1
C48 C 1.3620(10) -0.4338(5) 0.2095(4) 0.116(5) Uani 1 1 d . E 1
H48A H 1.3332 -0.4212 0.1728 0.139 Uiso 1 1 calc R E 1
H48B H 1.3820 -0.4020 0.2323 0.139 Uiso 1 1 calc R E 1
C49 C 1.2791(8) -0.4682(5) 0.2347(5) 0.110(4) Uani 1 1 d . E 1
H49A H 1.2126 -0.4536 0.2215 0.132 Uiso 1 1 calc R E 1
H49B H 1.2931 -0.4659 0.2742 0.132 Uiso 1 1 calc R E 1
H49C H 1.2816 -0.5057 0.2236 0.132 Uiso 1 1 calc R E 1
C50 C 1.4240(9) -0.5132(4) 0.1635(5) 0.097(4) Uani 1 1 d . E 1
H50A H 1.4858 -0.5326 0.1596 0.117 Uiso 1 1 calc R E 1
H50B H 1.3796 -0.5390 0.1777 0.117 Uiso 1 1 calc R E 1
C51 C 1.3736(8) -0.4959(5) 0.1078(4) 0.105(4) Uani 1 1 d . E 1
H51A H 1.3561 -0.5276 0.0853 0.126 Uiso 1 1 calc R E 1
H51B H 1.4191 -0.4732 0.0914 0.126 Uiso 1 1 calc R E 1
H51C H 1.3131 -0.4757 0.1108 0.126 Uiso 1 1 calc R E 1
C52 C 1.5234(10) -0.4291(5) 0.1837(5) 0.111(4) Uani 1 1 d . E 1
H52A H 1.5295 -0.3957 0.2052 0.133 Uiso 1 1 calc R E 1
H52B H 1.4941 -0.4197 0.1461 0.133 Uiso 1 1 calc R E 1
N32 N 1.6093(4) -0.2496(3) 0.4285(2) 0.0443(16) Uani 1 1 d . F 1
C53 C 1.6298(8) -0.4533(6) 0.1843(4) 0.114(4) Uani 1 1 d . E 1
H53A H 1.6752 -0.4251 0.1763 0.136 Uiso 1 1 calc R E 1
H53B H 1.6264 -0.4816 0.1570 0.136 Uiso 1 1 calc R E 1
H53C H 1.6546 -0.4684 0.2201 0.136 Uiso 1 1 calc R E 1
C54 C 1.6071(6) -0.2620(4) 0.4862(3) 0.066(3) Uani 1 1 d . F 1
H54A H 1.6353 -0.2311 0.5083 0.079 Uiso 1 1 calc R F 1
H54B H 1.6511 -0.2931 0.4968 0.079 Uiso 1 1 calc R F 1
C55 C 1.5045(7) -0.2745(5) 0.4999(4) 0.106(4) Uani 1 1 d . F 1
H55A H 1.5110 -0.2840 0.5382 0.127 Uiso 1 1 calc R F 1
H55B H 1.4749 -0.3046 0.4777 0.127 Uiso 1 1 calc R F 1
H55C H 1.4615 -0.2429 0.4925 0.127 Uiso 1 1 calc R F 1
C56 C 1.7174(5) -0.2438(3) 0.4224(3) 0.053(2) Uani 1 1 d . F 1
H56A H 1.7485 -0.2160 0.4479 0.064 Uiso 1 1 calc R F 1
H56B H 1.7521 -0.2781 0.4327 0.064 Uiso 1 1 calc R F 1
C57 C 1.7340(6) -0.2289(4) 0.3665(3) 0.064(3) Uani 1 1 d . F 1
H57A H 1.8057 -0.2274 0.3656 0.077 Uiso 1 1 calc R F 1
H57B H 1.7042 -0.1938 0.3567 0.077 Uiso 1 1 calc R F 1
H57C H 1.7029 -0.2558 0.3406 0.077 Uiso 1 1 calc R F 1
C58 C 1.5576(7) -0.2933(4) 0.3925(4) 0.074(3) Uani 1 1 d . F 1
H58A H 1.4865 -0.2941 0.3965 0.089 Uiso 1 1 calc R F 1
H58B H 1.5605 -0.2839 0.3545 0.089 Uiso 1 1 calc R F 1
C59 C 1.5991(8) -0.3478(5) 0.4030(5) 0.112(4) Uani 1 1 d . F 1
H59A H 1.5613 -0.3732 0.3777 0.134 Uiso 1 1 calc R F 1
H59B H 1.5944 -0.3584 0.4401 0.134 Uiso 1 1 calc R F 1
H59C H 1.6691 -0.3480 0.3983 0.134 Uiso 1 1 calc R F 1
C60 C 1.5527(7) -0.1981(4) 0.4113(4) 0.072(3) Uani 1 1 d . F 1
H60A H 1.5495 -0.1933 0.3719 0.086 Uiso 1 1 calc R F 1
H60B H 1.4835 -0.2018 0.4182 0.086 Uiso 1 1 calc R F 1
C61 C 1.5985(7) -0.1485(4) 0.4399(5) 0.091(4) Uani 1 1 d . F 1
H61A H 1.5508 -0.1189 0.4338 0.109 Uiso 1 1 calc R F 1
H61B H 1.6590 -0.1389 0.4257 0.109 Uiso 1 1 calc R F 1
H61C H 1.6155 -0.1557 0.4787 0.109 Uiso 1 1 calc R F 1
O18 O 1.6940(9) -0.4393(5) 0.0493(5) 0.197(5) Uiso 1 1 d . G 1
H18B H 1.7120 -0.4372 0.0829 0.236 Uiso 1 1 d R G 1
C62 C 1.6133(10) -0.4745(6) 0.0381(5) 0.139(5) Uiso 1 1 d . G 1
H62A H 1.5510 -0.4547 0.0378 0.166 Uiso 1 1 calc R G 1
H62B H 1.6193 -0.5024 0.0659 0.166 Uiso 1 1 calc R G 1
H62C H 1.6128 -0.4911 0.0027 0.166 Uiso 1 1 calc R G 1
O19 O 0.9554(12) 0.0065(7) 0.1158(7) 0.119(5) Uiso 0.50 1 d P H 1
H19B H 0.9280 -0.0194 0.1289 0.143 Uiso 0.50 1 d PR H 1
C63 C 0.9056(16) 0.0179(9) 0.0719(8) 0.095(7) Uiso 0.50 1 d P H 1
H63A H 0.9256 -0.0049 0.0438 0.114 Uiso 0.50 1 calc PR H 1
H63B H 0.9165 0.0556 0.0636 0.114 Uiso 0.50 1 calc PR H 1
H63C H 0.8348 0.0122 0.0733 0.114 Uiso 0.50 1 calc PR H 1
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
N25 Mn1 N10 100.5(2) 1_655 . ?
N25 Mn1 N13 152.9(2) 1_655 . ?
N10 Mn1 N13 105.9(2) . . ?
N25 Mn1 N7 94.6(2) 1_655 . ?
N10 Mn1 N7 97.3(2) . . ?
N13 Mn1 N7 88.3(2) . . ?
N25 Mn1 N28 77.8(2) 1_655 1_655 ?
N10 Mn1 N28 91.0(2) . 1_655 ?
N13 Mn1 N28 95.4(2) . 1_655 ?
N7 Mn1 N28 169.7(2) . 1_655 ?
O3 Mn2 O1 172.3(2) . . ?
O3 Mn2 O6 86.4(2) . . ?
O1 Mn2 O6 91.85(19) . . ?
O3 Mn2 N1 89.0(2) . . ?
O1 Mn2 N1 90.0(2) . . ?
O6 Mn2 N1 159.4(2) . . ?
O3 Mn2 N7 93.5(2) . . ?
O1 Mn2 N7 94.2(2) . . ?
O6 Mn2 N7 98.8(2) . . ?
N1 Mn2 N7 101.5(2) . . ?
O3 Mn2 Mn4 149.74(14) . . ?
O1 Mn2 Mn4 30.36(12) . . ?
O6 Mn2 Mn4 122.05(15) . . ?
N1 Mn2 Mn4 60.79(15) . . ?
N7 Mn2 Mn4 91.91(15) . . ?
O5 Mn3 O1 178.74(19) . . ?
O5 Mn3 O8 88.68(18) . . ?
O1 Mn3 O8 92.37(18) . . ?
O5 Mn3 N2 89.8(2) . . ?
O1 Mn3 N2 89.1(2) . . ?
O8 Mn3 N2 177.7(2) . . ?
O5 Mn3 N10 93.1(2) . . ?
O1 Mn3 N10 87.5(2) . . ?
O8 Mn3 N10 90.2(2) . . ?
N2 Mn3 N10 91.6(2) . . ?
O5 Mn3 O15 92.89(19) . . ?
O1 Mn3 O15 86.36(18) . . ?
O8 Mn3 O15 94.31(18) . . ?
N2 Mn3 O15 84.03(19) . . ?
N10 Mn3 O15 172.5(2) . . ?
O1 Mn4 O7 176.23(19) . . ?
O1 Mn4 O4 90.99(18) . . ?
O7 Mn4 O4 88.46(18) . . ?
O1 Mn4 N3 89.0(2) . . ?
O7 Mn4 N3 90.8(2) . . ?
O4 Mn4 N3 168.4(2) . . ?
O1 Mn4 N13 91.14(19) . . ?
O7 Mn4 N13 92.62(19) . . ?
O4 Mn4 N13 96.6(2) . . ?
N3 Mn4 N13 95.0(2) . . ?
O1 Mn4 O12 88.39(16) . . ?
O7 Mn4 O12 87.85(16) . . ?
O4 Mn4 O12 81.23(16) . . ?
N3 Mn4 O12 87.15(18) . . ?
N13 Mn4 O12 177.80(19) . . ?
O1 Mn4 Mn2 30.20(13) . . ?
O7 Mn4 Mn2 150.52(14) . . ?
O4 Mn4 Mn2 63.32(12) . . ?
N3 Mn4 Mn2 118.57(15) . . ?
N13 Mn4 Mn2 83.00(14) . . ?
O12 Mn4 Mn2 95.54(10) . . ?
O2 Mn5 O9 172.94(19) . . ?
O2 Mn5 O12 91.06(17) . . ?
O9 Mn5 O12 87.76(18) . . ?
O2 Mn5 N4 89.13(19) . . ?
O9 Mn5 N4 90.90(19) . . ?
O12 Mn5 N4 170.6(2) . . ?
O2 Mn5 N16 91.59(19) . . ?
O9 Mn5 N16 95.4(2) . . ?
O12 Mn5 N16 93.9(2) . . ?
N4 Mn5 N16 95.4(2) . . ?
O13 Mn6 O2 176.87(19) . . ?
O13 Mn6 O10 88.36(18) . . ?
O2 Mn6 O10 92.28(18) . . ?
O13 Mn6 N6 90.0(2) . . ?
O2 Mn6 N6 88.9(2) . . ?
O10 Mn6 N6 171.1(2) . . ?
O13 Mn6 N19 94.9(2) . . ?
O2 Mn6 N19 88.09(19) . . ?
O10 Mn6 N19 94.48(19) . . ?
N6 Mn6 N19 94.4(2) . . ?
O13 Mn6 O16 93.38(18) . . ?
O2 Mn6 O16 83.57(17) . . ?
O10 Mn6 O16 88.02(17) . . ?
N6 Mn6 O16 83.32(18) . . ?
N19 Mn6 O16 171.39(19) . . ?
O11 Mn7 O2 172.50(19) . . ?
O11 Mn7 O14 87.59(19) . . ?
O2 Mn7 O14 91.03(18) . . ?
O11 Mn7 N5 89.5(2) . . ?
O2 Mn7 N5 89.7(2) . . ?
O14 Mn7 N5 163.2(2) . . ?
O11 Mn7 N22 93.4(2) . . ?
O2 Mn7 N22 94.1(2) . . ?
O14 Mn7 N22 103.1(2) . . ?
N5 Mn7 N22 93.6(2) . . ?
N22 Mn8 N16 97.2(2) . . ?
N22 Mn8 N19 86.8(2) . . ?
N16 Mn8 N19 101.5(2) . . ?
N22 Mn8 N28 102.8(2) . . ?
N16 Mn8 N28 156.4(2) . . ?
N19 Mn8 N28 92.1(2) . . ?
N22 Mn8 O17 84.5(2) . . ?
N16 Mn8 O17 84.2(2) . . ?
N19 Mn8 O17 170.2(2) . . ?
N28 Mn8 O17 85.3(2) . . ?
N22 Mn8 N25 170.7(2) . . ?
N16 Mn8 N25 87.4(2) . . ?
N19 Mn8 N25 84.4(2) . . ?
N28 Mn8 N25 74.7(2) . . ?
O17 Mn8 N25 104.0(2) . . ?
Mn2 O1 Mn4 119.4(2) . . ?
Mn2 O1 Mn3 120.6(2) . . ?
Mn4 O1 Mn3 119.9(2) . . ?
Mn5 O2 Mn7 120.2(2) . . ?
Mn5 O2 Mn6 120.5(2) . . ?
Mn7 O2 Mn6 119.2(2) . . ?
C1 O3 Mn2 133.0(4) . . ?
N1 O4 Mn4 115.9(3) . . ?
C8 O5 Mn3 131.5(4) . . ?
N2 O6 Mn2 119.0(3) . . ?
C15 O7 Mn4 125.9(4) . . ?
N3 O8 Mn3 115.4(3) . . ?
C22 O9 Mn5 129.7(4) . . ?
N4 O10 Mn6 118.0(3) . . ?
C29 O11 Mn7 129.5(4) . . ?
N5 O12 Mn5 114.7(3) . . ?
N5 O12 Mn4 105.1(3) . . ?
Mn5 O12 Mn4 102.21(18) . . ?
C36 O13 Mn6 132.3(4) . . ?
N6 O14 Mn7 118.5(3) . . ?
C43 O15 Mn3 123.8(6) . . ?
C44 O16 Mn6 126.9(4) . . ?
C45 O17 Mn8 128.4(4) . . ?
C7 N1 O4 113.7(5) . . ?
C7 N1 Mn2 128.4(4) . . ?
O4 N1 Mn2 117.5(4) . . ?
C14 N2 O6 115.0(5) . . ?
C14 N2 Mn3 127.0(5) . . ?
O6 N2 Mn3 117.9(4) . . ?
C21 N3 O8 115.5(5) . . ?
C21 N3 Mn4 125.4(5) . . ?
O8 N3 Mn4 118.9(4) . . ?
C28 N4 O10 112.5(5) . . ?
C28 N4 Mn5 127.3(4) . . ?
O10 N4 Mn5 120.1(4) . . ?
C35 N5 O12 116.2(5) . . ?
C35 N5 Mn7 126.9(4) . . ?
O12 N5 Mn7 116.5(4) . . ?
C42 N6 O14 115.4(5) . . ?
C42 N6 Mn6 126.8(5) . . ?
O14 N6 Mn6 117.8(4) . . ?
N8' N7 N8 26.4(14) . . ?
N8' N7 Mn2 105.3(16) . . ?
N8 N7 Mn2 114.0(6) . . ?
N8' N7 Mn1 122.9(16) . . ?
N8 N7 Mn1 127.5(6) . . ?
Mn2 N7 Mn1 116.9(3) . . ?
N9 N8 N7 173.3(18) . . ?
N9' N8' N7 175(4) . . ?
N11' N10 N11 43.2(13) . . ?
N11' N10 Mn1 114.9(14) . . ?
N11 N10 Mn1 123.1(5) . . ?
N11' N10 Mn3 121.0(13) . . ?
N11 N10 Mn3 108.4(5) . . ?
Mn1 N10 Mn3 121.8(3) . . ?
N12 N11 N10 178.3(12) . . ?
N10 N11' N12' 174(3) . . ?
N14 N13 Mn1 128.8(4) . . ?
N14 N13 Mn4 112.9(4) . . ?
Mn1 N13 Mn4 116.3(2) . . ?
N15 N14 N13 178.7(8) . . ?
N17 N16 Mn5 116.0(4) . . ?
N17 N16 Mn8 122.7(5) . . ?
Mn5 N16 Mn8 120.8(3) . . ?
N18 N17 N16 178.5(8) . . ?
N20 N19 Mn8 114.4(5) . . ?
N20 N19 Mn6 122.7(5) . . ?
Mn8 N19 Mn6 122.0(3) . . ?
N21 N20 N19 177.1(8) . . ?
N23 N22 Mn7 119.7(4) . . ?
N23 N22 Mn8 121.7(4) . . ?
Mn7 N22 Mn8 118.4(3) . . ?
N24 N23 N22 179.2(8) . . ?
N26 N25 Mn1 129.7(5) . 1_455 ?
N26 N25 Mn8 117.7(5) . . ?
Mn1 N25 Mn8 103.6(2) 1_455 . ?
N27 N26 N25 178.0(8) . . ?
N29 N28 Mn1 122.6(4) . 1_455 ?
N29 N28 Mn8 130.8(5) . . ?
Mn1 N28 Mn8 104.0(2) 1_455 . ?
N30 N29 N28 178.4(7) . . ?
O3 C1 C2 118.7(6) . . ?
O3 C1 C6 122.1(6) . . ?
C2 C1 C6 119.2(7) . . ?
C3 C2 C1 121.3(7) . . ?
C2 C3 C4 120.5(8) . . ?
C5 C4 C3 118.1(8) . . ?
C4 C5 C6 122.4(7) . . ?
C1 C6 C5 118.3(6) . . ?
C1 C6 C7 123.2(6) . . ?
C5 C6 C7 118.4(6) . . ?
N1 C7 C6 123.8(6) . . ?
O5 C8 C9 118.2(6) . . ?
O5 C8 C13 122.2(6) . . ?
C9 C8 C13 119.5(6) . . ?
C10 C9 C8 120.0(7) . . ?
C9 C10 C11 120.9(7) . . ?
C12 C11 C10 119.3(7) . . ?
C11 C12 C13 121.1(7) . . ?
C12 C13 C8 119.0(6) . . ?
C12 C13 C14 118.3(6) . . ?
C8 C13 C14 122.7(6) . . ?
N2 C14 C13 125.1(6) . . ?
O7 C15 C20 123.2(6) . . ?
O7 C15 C16 118.1(6) . . ?
C20 C15 C16 118.6(6) . . ?
C17 C16 C15 120.8(7) . . ?
C18 C17 C16 120.6(6) . . ?
C17 C18 C19 120.0(7) . . ?
C18 C19 C20 120.7(7) . . ?
C15 C20 C19 119.3(6) . . ?
C15 C20 C21 123.0(6) . . ?
C19 C20 C21 117.4(6) . . ?
N3 C21 C20 124.2(6) . . ?
O9 C22 C27 123.0(5) . . ?
O9 C22 C23 117.3(6) . . ?
C27 C22 C23 119.5(6) . . ?
C24 C23 C22 120.9(7) . . ?
C23 C24 C25 120.3(6) . . ?
C24 C25 C26 119.4(6) . . ?
C25 C26 C27 121.0(7) . . ?
C22 C27 C26 118.8(6) . . ?
C22 C27 C28 124.0(6) . . ?
C26 C27 C28 117.0(6) . . ?
N4 C28 C27 123.5(6) . . ?
O11 C29 C34 124.3(6) . . ?
O11 C29 C30 117.5(6) . . ?
C34 C29 C30 118.1(6) . . ?
C31 C30 C29 120.3(7) . . ?
C30 C31 C32 121.1(7) . . ?
C33 C32 C31 119.5(8) . . ?
C32 C33 C34 121.3(7) . . ?
C33 C34 C29 119.5(6) . . ?
C33 C34 C35 118.8(6) . . ?
C29 C34 C35 121.2(6) . . ?
N5 C35 C34 124.1(6) . . ?
O13 C36 C41 122.8(6) . . ?
O13 C36 C37 118.9(6) . . ?
C41 C36 C37 118.3(6) . . ?
C38 C37 C36 120.7(6) . . ?
C37 C38 C39 120.9(7) . . ?
C40 C39 C38 119.8(7) . . ?
C39 C40 C41 120.9(7) . . ?
C36 C41 C40 119.4(7) . . ?
C36 C41 C42 122.6(6) . . ?
C40 C41 C42 118.1(7) . . ?
N6 C42 C41 125.3(6) . . ?
C46 N31 C48 114.0(8) . . ?
C46 N31 C52 113.2(8) . . ?
C48 N31 C52 103.0(9) . . ?
C46 N31 C50 109.8(9) . . ?
C48 N31 C50 109.7(8) . . ?
C52 N31 C50 106.7(8) . . ?
C47 C46 N31 116.6(11) . . ?
N31 C48 C49 109.8(9) . . ?
C51 C50 N31 117.1(9) . . ?
N31 C52 C53 113.0(9) . . ?
C54 N32 C56 107.3(6) . . ?
C54 N32 C58 110.5(6) . . ?
C56 N32 C58 111.8(6) . . ?
C54 N32 C60 111.2(6) . . ?
C56 N32 C60 110.1(6) . . ?
C58 N32 C60 106.0(7) . . ?
N32 C54 C55 115.4(7) . . ?
C57 C56 N32 114.8(6) . . ?
C59 C58 N32 115.5(8) . . ?
C61 C60 N32 114.0(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
Mn1 N25 2.161(6) 1_655 ?
Mn1 N10 2.173(6) . ?
Mn1 N13 2.179(5) . ?
Mn1 N7 2.206(6) . ?
Mn1 N28 2.227(6) 1_655 ?
Mn2 O3 1.859(4) . ?
Mn2 O1 1.867(4) . ?
Mn2 O6 1.900(4) . ?
Mn2 N1 2.005(5) . ?
Mn2 N7 2.192(6) . ?
Mn2 Mn4 3.2334(13) . ?
Mn3 O5 1.871(4) . ?
Mn3 O1 1.891(4) . ?
Mn3 O8 1.930(4) . ?
Mn3 N2 2.001(5) . ?
Mn3 N10 2.266(6) . ?
Mn3 O15 2.284(5) . ?
Mn4 O1 1.877(4) . ?
Mn4 O7 1.878(4) . ?
Mn4 O4 1.946(4) . ?
Mn4 N3 1.989(6) . ?
Mn4 N13 2.252(5) . ?
Mn4 O12 2.415(4) . ?
Mn5 O2 1.871(4) . ?
Mn5 O9 1.871(4) . ?
Mn5 O12 1.951(4) . ?
Mn5 N4 1.979(5) . ?
Mn5 N16 2.186(5) . ?
Mn6 O13 1.864(4) . ?
Mn6 O2 1.888(4) . ?
Mn6 O10 1.895(4) . ?
Mn6 N6 1.999(5) . ?
Mn6 N19 2.250(6) . ?
Mn6 O16 2.420(4) . ?
Mn7 O11 1.849(4) . ?
Mn7 O2 1.878(4) . ?
Mn7 O14 1.892(4) . ?
Mn7 N5 1.996(5) . ?
Mn7 N22 2.188(6) . ?
Mn8 N22 2.197(5) . ?
Mn8 N16 2.214(5) . ?
Mn8 N19 2.232(6) . ?
Mn8 N28 2.232(5) . ?
Mn8 O17 2.274(5) . ?
Mn8 N25 2.309(6) . ?
O3 C1 1.326(8) . ?
O4 N1 1.404(6) . ?
O5 C8 1.337(7) . ?
O6 N2 1.383(7) . ?
O7 C15 1.346(7) . ?
O8 N3 1.385(6) . ?
O9 C22 1.357(7) . ?
O10 N4 1.380(6) . ?
O11 C29 1.326(8) . ?
O12 N5 1.396(6) . ?
O13 C36 1.320(7) . ?
O14 N6 1.373(7) . ?
O15 C43 1.462(8) . ?
O16 C44 1.420(8) . ?
O17 C45 1.446(9) . ?
N1 C7 1.276(8) . ?
N2 C14 1.297(7) . ?
N3 C21 1.296(8) . ?
N4 C28 1.300(7) . ?
N5 C35 1.286(8) . ?
N6 C42 1.291(7) . ?
N7 N8' 1.19(4) . ?
N7 N8 1.248(14) . ?
N8 N9 1.132(14) . ?
N8' N9' 1.16(5) . ?
N10 N11' 1.12(3) . ?
N10 N11 1.300(12) . ?
N11 N12 1.131(12) . ?
N11' N12' 1.18(3) . ?
N13 N14 1.212(8) . ?
N14 N15 1.144(8) . ?
N16 N17 1.203(7) . ?
N17 N18 1.145(8) . ?
N19 N20 1.202(8) . ?
N20 N21 1.156(9) . ?
N22 N23 1.215(8) . ?
N23 N24 1.156(8) . ?
N25 N26 1.201(8) . ?
N25 Mn1 2.161(6) 1_455 ?
N26 N27 1.160(9) . ?
N28 N29 1.180(8) . ?
N28 Mn1 2.227(6) 1_455 ?
N29 N30 1.166(8) . ?
C1 C2 1.379(9) . ?
C1 C6 1.402(9) . ?
C2 C3 1.359(11) . ?
C3 C4 1.420(11) . ?
C4 C5 1.345(11) . ?
C5 C6 1.409(10) . ?
C6 C7 1.441(9) . ?
C8 C9 1.392(9) . ?
C8 C13 1.410(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.389(10) . ?
C11 C12 1.377(10) . ?
C12 C13 1.400(9) . ?
C13 C14 1.433(9) . ?
C15 C20 1.406(9) . ?
C15 C16 1.409(8) . ?
C16 C17 1.379(9) . ?
C17 C18 1.378(10) . ?
C18 C19 1.381(9) . ?
C19 C20 1.407(9) . ?
C20 C21 1.437(9) . ?
C22 C27 1.389(9) . ?
C22 C23 1.404(8) . ?
C23 C24 1.373(9) . ?
C24 C25 1.387(10) . ?
C25 C26 1.387(9) . ?
C26 C27 1.410(9) . ?
C27 C28 1.442(8) . ?
C29 C34 1.406(9) . ?
C29 C30 1.414(9) . ?
C30 C31 1.365(10) . ?
C31 C32 1.393(11) . ?
C32 C33 1.351(10) . ?
C33 C34 1.402(10) . ?
C34 C35 1.437(9) . ?
C36 C41 1.407(9) . ?
C36 C37 1.412(9) . ?
C37 C38 1.377(9) . ?
C38 C39 1.390(10) . ?
C39 C40 1.362(11) . ?
C40 C41 1.423(9) . ?
C41 C42 1.433(9) . ?
N31 C46 1.454(12) . ?
N31 C48 1.504(12) . ?
N31 C52 1.555(13) . ?
N31 C50 1.563(12) . ?
C46 C47 1.439(15) . ?
C48 C49 1.629(16) . ?
C50 C51 1.513(13) . ?
C52 C53 1.567(15) . ?
N32 C54 1.487(9) . ?
N32 C56 1.513(9) . ?
N32 C58 1.514(10) . ?
N32 C60 1.524(11) . ?
C54 C55 1.525(11) . ?
C56 C57 1.505(10) . ?
C58 C59 1.479(14) . ?
C60 C61 1.512(13) . ?
O18 C62 1.399(15) . ?
O19 C63 1.23(2) . ?
