#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506882.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_4506882
loop_
_publ_author_name
'Chen, Yong-Qiang'
'Liu, Sui-Jun'
'Li, Yun-Wu'
'Li, Guo-Rong'
'He, Kun-Huan'
'Qu, Yang-Kun'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 A Two-Fold Interpenetrated Coordination Framework with a Rare
 (3,6)-Connected loh1 Topology: Magnetic Properties and Photocatalytic
 Behavior
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5426
_journal_paper_doi               10.1021/cg301010x
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C38.33 H24.33 Mn N3.67 O4'
_chemical_formula_weight         655.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.314(7)
_cell_length_b                   27.314(7)
_cell_length_c                   22.740(12)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.98
_cell_volume                     14692(9)
_computing_cell_refinement       SMART
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  scx-mini
_diffrn_measurement_method       'ω scan'
_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  0.1610
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6066
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.2010
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+67.7803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2394
_reflns_number_gt                3284
_reflns_number_total             5736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301010x_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4506882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1 Mn 0.33366(5) 0.18375(5) 0.08106(4) 0.0621(4) Uani 1 1 d .
O1 O 0.3348(2) 0.2571(2) 0.1187(2) 0.0758(15) Uani 1 1 d .
N1 N 0.4282(3) 0.2264(3) 0.0766(3) 0.0704(17) Uani 1 1 d .
C1 C 0.3289(3) 0.2534(3) 0.1734(3) 0.0553(18) Uani 1 1 d .
C2 C 0.3166(3) 0.2938(3) 0.2055(3) 0.0523(17) Uani 1 1 d .
C3 C 0.3135(4) 0.2939(3) 0.2661(3) 0.085(3) Uani 1 1 d .
H3 H 0.3218 0.2701 0.2876 0.102 Uiso 1 1 calc R
C4 C 0.2983(4) 0.3282(3) 0.2953(3) 0.082(3) Uani 1 1 d .
H4 H 0.2980 0.3282 0.3362 0.098 Uiso 1 1 calc R
C5 C 0.2833(3) 0.3631(3) 0.2648(3) 0.0534(17) Uani 1 1 d .
C6 C 0.2896(3) 0.3651(3) 0.2043(3) 0.067(2) Uani 1 1 d .
H6 H 0.2829 0.3901 0.1826 0.081 Uiso 1 1 calc R
C7 C 0.3056(3) 0.3309(3) 0.1755(3) 0.0601(19) Uani 1 1 d .
H7 H 0.3090 0.3330 0.1348 0.072 Uiso 1 1 calc R
C8 C 0.2588(3) 0.3936(3) 0.2970(3) 0.0543(18) Uani 1 1 d .
C9 C 0.2438(3) 0.4289(3) 0.2695(3) 0.064(2) Uani 1 1 d .
H9 H 0.2530 0.4381 0.2301 0.076 Uiso 1 1 calc R
C10 C 0.2150(3) 0.4512(3) 0.2999(3) 0.066(2) Uani 1 1 d .
C11 C 0.2028(3) 0.4362(3) 0.3589(3) 0.064(2) Uani 1 1 d .
H11 H 0.1816 0.4481 0.3804 0.077 Uiso 1 1 calc R
C12 C 0.2225(3) 0.4034(3) 0.3857(3) 0.0554(18) Uani 1 1 d .
C13 C 0.2140(2) 0.3901(2) 0.45048(14) 0.066(2) Uani 1 1 d G
C14 C 0.2424(2) 0.3659(3) 0.47766(19) 0.124(4) Uani 1 1 d G
H14A H 0.2664 0.3580 0.4559 0.148 Uiso 1 1 calc R
C15 C 0.2347(3) 0.3533(3) 0.5374(2) 0.135(5) Uani 1 1 d G
H15A H 0.2536 0.3371 0.5555 0.162 Uiso 1 1 calc R
C16 C 0.1987(2) 0.3651(2) 0.56987(14) 0.070(2) Uani 1 1 d G
C17 C 0.1703(2) 0.3893(2) 0.54269(19) 0.081(2) Uani 1 1 d G
H17A H 0.1463 0.3972 0.5644 0.097 Uiso 1 1 calc R
C18 C 0.1780(2) 0.4019(2) 0.4830(2) 0.080(2) Uani 1 1 d G
H18A H 0.1591 0.4181 0.4648 0.096 Uiso 1 1 calc R
C19 C 0.1886(4) 0.3491(4) 0.6346(3) 0.075(2) Uani 1 1 d .
C20 C 0.1968(4) 0.4906(4) 0.2738(3) 0.076(2) Uani 1 1 d .
C21 C 0.2361(5) 0.5404(5) 0.2475(4) 0.110(3) Uani 1 1 d .
H21 H 0.2732 0.5482 0.2435 0.132 Uiso 1 1 calc R
C22 C 0.2215(7) 0.5783(5) 0.2272(5) 0.137(5) Uani 1 1 d .
H22 H 0.2489 0.6121 0.2105 0.164 Uiso 1 1 calc R
C23 C 0.1668(8) 0.5671(7) 0.2311(5) 0.151(6) Uani 1 1 d .
H23 H 0.1569 0.5927 0.2165 0.181 Uiso 1 1 calc R
C24 C 0.1264(6) 0.5173(7) 0.2569(5) 0.146(6) Uani 1 1 d .
H24 H 0.0894 0.5100 0.2605 0.176 Uiso 1 1 calc R
C25 C 0.1408(5) 0.4779(5) 0.2778(4) 0.108(3) Uani 1 1 d .
H25 H 0.1134 0.4438 0.2941 0.130 Uiso 1 1 calc R
C26 C 0.4565(4) 0.2003(4) 0.0917(4) 0.098(3) Uani 1 1 d .
H26 H 0.4361 0.1631 0.1047 0.118 Uiso 1 1 calc R
C27 C 0.5143(4) 0.2257(4) 0.0889(4) 0.096(3) Uani 1 1 d .
H27 H 0.5319 0.2057 0.1005 0.116 Uiso 1 1 calc R
C28 C 0.5460(4) 0.2795(4) 0.0695(3) 0.071(2) Uani 1 1 d .
C29 C 0.5168(4) 0.3056(4) 0.0530(4) 0.109(3) Uani 1 1 d .
H29 H 0.5364 0.3423 0.0385 0.130 Uiso 1 1 calc R
C30 C 0.4585(4) 0.2785(4) 0.0574(4) 0.104(3) Uani 1 1 d .
H30 H 0.4402 0.2979 0.0463 0.125 Uiso 1 1 calc R
C31 C 0.6087(4) 0.3075(4) 0.0672(3) 0.074(2) Uani 1 1 d .
C32 C 0.6345(3) 0.2755(3) 0.0675(3) 0.077(2) Uani 0.67 1 d P
H32A H 0.6128 0.2363 0.0679 0.093 Uiso 0.67 1 calc PR
N4 N 0.6345(3) 0.2755(3) 0.0675(3) 0.077(2) Uani 0.33 1 d P
C33 C 0.2113(5) 0.0786(5) 0.0955(5) 0.111(3) Uani 1 1 d .
H33 H 0.2324 0.0610 0.1024 0.134 Uiso 1 1 calc R
C34 C 0.1538(5) 0.0450(4) 0.0940(5) 0.118(4) Uani 1 1 d .
H34 H 0.1377 0.0063 0.0999 0.142 Uiso 1 1 calc R
C35 C 0.1195(4) 0.0673(4) 0.0839(4) 0.082(2) Uani 1 1 d .
C36 C 0.1485(5) 0.1248(4) 0.0745(5) 0.118(4) Uani 1 1 d .
H36 H 0.1284 0.1432 0.0657 0.141 Uiso 1 1 calc R
C37 C 0.2070(4) 0.1559(4) 0.0779(5) 0.116(4) Uani 1 1 d .
H37 H 0.2245 0.1948 0.0726 0.139 Uiso 1 1 calc R
C38 C 0.0574(4) 0.0319(4) 0.0839(4) 0.081(2) Uani 1 1 d .
C39 C 0.0319(4) -0.0256(4) 0.0833(3) 0.091(2) Uani 0.67 1 d P
H39A H 0.0536 -0.0431 0.0824 0.109 Uiso 0.67 1 calc PR
N5 N 0.0319(4) -0.0256(4) 0.0833(3) 0.091(2) Uani 0.33 1 d P
O2 O 0.3328(2) 0.2161(2) 0.2019(2) 0.0826(16) Uani 1 1 d .
N2 N 0.2392(3) 0.1336(3) 0.0881(3) 0.0790(19) Uani 1 1 d .
O3 O 0.1478(2) 0.3479(3) 0.6608(2) 0.0858(17) Uani 1 1 d .
N3 N 0.2488(2) 0.3815(2) 0.3548(2) 0.0598(15) Uani 1 1 d .
O4 O 0.2229(3) 0.3386(3) 0.6608(2) 0.0972(19) Uani 1 1 d .
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'
Mn Mn 0.3368 0.7283 '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'
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
O2 Mn1 O1 124.48(19) 13 .
O2 Mn1 O4 148.9(2) 13 5_554
O1 Mn1 O4 86.5(2) . 5_554
O2 Mn1 N1 88.5(2) 13 .
O1 Mn1 N1 93.2(2) . .
O4 Mn1 N1 92.6(2) 5_554 .
O2 Mn1 N2 86.2(3) 13 .
O1 Mn1 N2 91.0(2) . .
O4 Mn1 N2 91.2(3) 5_554 .
N1 Mn1 N2 174.5(3) . .
O2 Mn1 O3 91.4(2) 13 5_554
O1 Mn1 O3 143.35(19) . 5_554
O4 Mn1 O3 57.52(19) 5_554 5_554
N1 Mn1 O3 94.8(2) . 5_554
N2 Mn1 O3 83.8(2) . 5_554
O2 Mn1 C19 120.1(2) 13 5_554
O1 Mn1 C19 114.9(2) . 5_554
O4 Mn1 C19 28.9(2) 5_554 5_554
N1 Mn1 C19 95.7(2) . 5_554
N2 Mn1 C19 85.6(2) . 5_554
O3 Mn1 C19 28.69(19) 5_554 5_554
C1 O1 Mn1 112.1(5) . .
C30 N1 C26 116.4(8) . .
C30 N1 Mn1 121.2(6) . .
C26 N1 Mn1 122.4(6) . .
O1 C1 O2 121.2(7) . .
O1 C1 C2 119.4(7) . .
O2 C1 C2 119.4(6) . .
C7 C2 C3 117.1(6) . .
C7 C2 C1 121.1(6) . .
C3 C2 C1 121.7(6) . .
C4 C3 C2 121.7(7) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 121.2(6) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 116.7(6) . .
C6 C5 C8 123.0(6) . .
C4 C5 C8 120.2(6) . .
C7 C6 C5 121.3(7) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C2 C7 C6 121.7(6) . .
C2 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
N3 C8 C9 121.4(6) . .
N3 C8 C5 115.6(6) . .
C9 C8 C5 122.9(6) . .
C8 C9 C10 120.8(6) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 117.0(7) . .
C11 C10 C20 118.0(6) . .
C9 C10 C20 124.9(6) . .
C10 C11 C12 119.7(6) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
N3 C12 C11 121.6(6) . .
N3 C12 C13 117.0(6) . .
C11 C12 C13 121.3(6) . .
C14 C13 C18 120.0 . .
C14 C13 C12 119.7(4) . .
C18 C13 C12 120.3(4) . .
C15 C14 C13 120.0 . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 C19 119.7(5) . .
C17 C16 C19 120.2(5) . .
C18 C17 C16 120.0 . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C13 120.0 . .
C17 C18 H18A 120.0 . .
C13 C18 H18A 120.0 . .
O3 C19 O4 121.5(7) . .
O3 C19 C16 120.0(7) . .
O4 C19 C16 118.5(7) . .
O3 C19 Mn1 63.4(4) . 9
O4 C19 Mn1 58.4(4) . 9
C16 C19 Mn1 172.9(6) . 9
C21 C20 C25 119.4(9) . .
C21 C20 C10 120.1(9) . .
C25 C20 C10 120.4(9) . .
C22 C21 C20 121.2(11) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C23 120.5(12) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 C24 119.6(12) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C25 120.4(13) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C20 C25 C24 118.8(11) . .
C20 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
N1 C26 C27 123.1(8) . .
N1 C26 H26 118.5 . .
C27 C26 H26 118.5 . .
C28 C27 C26 121.0(9) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C29 115.7(8) . .
C27 C28 C31 121.1(8) . .
C29 C28 C31 123.2(8) . .
C28 C29 C30 121.2(9) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
N1 C30 C29 122.6(8) . .
N1 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C32 C31 N4 119.8(9) . 3_665
C32 C31 C32 119.8(9) . 3_665
N4 C31 C32 0.0(7) 3_665 3_665
C32 C31 C28 120.0(8) . .
N4 C31 C28 120.1(8) 3_665 .
C32 C31 C28 120.1(8) 3_665 .
C31 C32 C31 120.2(9) . 2_655
C31 C32 H32A 119.9 . .
C31 C32 H32A 119.9 2_655 .
N2 C33 C34 125.5(9) . .
N2 C33 H33 117.3 . .
C34 C33 H33 117.3 . .
C33 C34 C35 121.2(9) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C34 C35 C36 113.8(9) . .
C34 C35 C38 121.9(9) . .
C36 C35 C38 124.3(9) . .
C35 C36 C37 121.1(9) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
N2 C37 C36 124.0(9) . .
N2 C37 H37 118.0 . .
C36 C37 H37 118.0 . .
C39 C38 N5 120.1(10) . 2
C39 C38 C39 120.1(10) . 2
N5 C38 C39 0.0(8) 2 2
C39 C38 C35 120.9(10) . .
N5 C38 C35 119.0(10) 2 .
C39 C38 C35 119.0(10) 2 .
C38 C39 C38 119.9(10) . 3
C38 C39 H39A 120.1 . .
C38 C39 H39A 120.1 3 .
C1 O2 Mn1 175.8(5) . 13
C33 N2 C37 114.3(8) . .
C33 N2 Mn1 122.8(7) . .
C37 N2 Mn1 122.4(7) . .
C19 O3 Mn1 87.9(4) . 9
C12 N3 C8 119.2(6) . .
C19 O4 Mn1 92.7(5) . 9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.151(5) 13
Mn1 O1 2.164(5) .
Mn1 O4 2.220(5) 5_554
Mn1 N1 2.242(6) .
Mn1 N2 2.242(7) .
Mn1 O3 2.328(5) 5_554
Mn1 C19 2.603(8) 5_554
O1 C1 1.252(7) .
N1 C30 1.312(9) .
N1 C26 1.333(10) .
C1 O2 1.254(8) .
C1 C2 1.494(9) .
C2 C7 1.374(8) .
C2 C3 1.381(9) .
C3 C4 1.371(9) .
C3 H3 0.9300 .
C4 C5 1.394(9) .
C4 H4 0.9300 .
C5 C6 1.385(8) .
C5 C8 1.495(8) .
C6 C7 1.378(9) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 N3 1.349(8) .
C8 C9 1.372(9) .
C9 C10 1.396(9) .
C9 H9 0.9300 .
C10 C11 1.393(9) .
C10 C20 1.515(10) .
C11 C12 1.394(9) .
C11 H11 0.9300 .
C12 N3 1.343(8) .
C12 C13 1.507(7) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C14 H14A 0.9300 .
C15 C16 1.3900 .
C15 H15A 0.9300 .
C16 C17 1.3900 .
C16 C19 1.519(8) .
C17 C18 1.3900 .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 O3 1.250(8) .
C19 O4 1.260(9) .
C19 Mn1 2.603(8) 9
C20 C21 1.378(12) .
C20 C25 1.393(11) .
C21 C22 1.364(12) .
C21 H21 0.9300 .
C22 C23 1.370(16) .
C22 H22 0.9300 .
C23 C24 1.381(17) .
C23 H23 0.9300 .
C24 C25 1.403(13) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.371(11) .
C26 H26 0.9300 .
C27 C28 1.354(10) .
C27 H27 0.9300 .
C28 C29 1.360(11) .
C28 C31 1.487(10) .
C29 C30 1.384(11) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.371(9) .
C31 N4 1.374(9) 3_665
C31 C32 1.374(9) 3_665
C32 C31 1.374(9) 2_655
C32 H32A 0.9300 .
C33 N2 1.311(11) .
C33 C34 1.367(13) .
C33 H33 0.9300 .
C34 C35 1.366(12) .
C34 H34 0.9300 .
C35 C36 1.379(11) .
C35 C38 1.474(11) .
C36 C37 1.387(12) .
C36 H36 0.9300 .
C37 N2 1.318(10) .
C37 H37 0.9300 .
C38 C39 1.362(10) .
C38 N5 1.361(10) 2
C38 C39 1.361(10) 2
C39 C38 1.361(10) 3
C39 H39A 0.9300 .
O2 Mn1 2.151(5) 13
O3 Mn1 2.328(5) 9
O4 Mn1 2.220(5) 9
