#------------------------------------------------------------------------------
#$Date: 2017-08-09 05:03:23 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228880.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_7228880
loop_
_publ_author_name
'Wei, Zhen'
'Zhang, Zong-Hui'
'Wang, Meng Meng'
'xu, ling'
'Liu, Bing'
'Jiao, Huan'
_publ_section_title
;
 Combination effect of ligand and ionic liquid components on the structure
 and property in manganese metal--organic frameworks
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01216K
_journal_year                    2017
_chemical_formula_moiety         '0.5(C84 H48 Mn4 O30), C8 N3, C N, C7 N2'
_chemical_formula_sum            'C58 H24 Mn2 N6 O15'
_chemical_formula_weight         1154.71
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1p9mf1
_audit_creation_date             2017-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.484(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1583(12)
_cell_length_b                   21.2584(12)
_cell_length_c                   16.2295(8)
_cell_measurement_reflns_used    4899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5950
_cell_measurement_theta_min      3.3810
_cell_volume                     5506.5(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25999
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.47
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+6.5465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                3463
_reflns_number_total             4979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01216k2.cif
_cod_data_source_block           12_CCDC2
_cod_database_code               7228880
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N2, C5
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
 C11, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N1, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
 N1, C4
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C6, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N42, C45
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C41, C45
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 C46, C47
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C11, C12
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N42, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.002
 O22, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16), C22(H22), C23(H23), C25(H25),
 C26(H26), C32(H32), C33(H33), C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, 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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.387454(11) 0.258618(11) 0.485693(12) 0.03316(7) Uani 1 d 1 . . .
O11 O 0.30898(6) 0.18967(6) 0.38997(7) 0.0540(4) Uani 1 d 1 . . .
O12 O 0.19658(6) 0.13583(7) 0.36419(6) 0.0587(4) Uani 1 d 1 . . .
O21 O -0.02374(5) 0.18192(6) -0.40477(6) 0.0453(3) Uani 1 d 1 . . .
O22 O 0.10874(5) 0.18904(6) -0.37606(6) 0.0471(3) Uani 1 d 1 . U .
C11 C 0.22115(8) 0.15482(8) 0.23641(9) 0.0373(4) Uani 1 d 1 . U .
C12 C 0.26681(8) 0.18580(8) 0.20178(9) 0.0418(5) Uani 1 d 1 . U .
H12 H 0.3146 0.2080 0.2424 0.050 Uiso 1 calc 1 R . .
C13 C 0.24224(8) 0.18435(8) 0.10663(10) 0.0436(5) Uani 1 d 1 . . .
H13 H 0.2741 0.2052 0.0843 0.052 Uiso 1 calc 1 R . .
C14 C 0.17105(8) 0.15230(8) 0.04478(9) 0.0402(5) Uani 1 d 1 . . .
C15 C 0.12773(9) 0.11867(9) 0.08138(9) 0.0466(5) Uani 1 d 1 . . .
H15 H 0.0815 0.0948 0.0415 0.056 Uiso 1 calc 1 R . .
C16 C 0.15207(8) 0.12016(9) 0.17528(9) 0.0439(5) Uani 1 d 1 . U .
H16 H 0.1218 0.0976 0.1982 0.053 Uiso 1 calc 1 R . .
C17 C 0.24334(8) 0.16084(8) 0.33800(9) 0.0395(5) Uani 1 d 1 . . .
C21 C 0.08316(8) 0.16870(7) -0.25033(9) 0.0342(4) Uani 1 d 1 . . .
C22 C 0.16754(8) 0.16238(9) -0.18893(9) 0.0452(5) Uani 1 d 1 . . .
H22 H 0.2057 0.1628 -0.2118 0.054 Uiso 1 calc 1 R . .
C23 C 0.19590(8) 0.15548(9) -0.09410(10) 0.0481(5) Uani 1 d 1 . . .
H23 H 0.2530 0.1507 -0.0540 0.058 Uiso 1 calc 1 R . .
C24 C 0.14106(8) 0.15560(8) -0.05749(9) 0.0391(5) Uani 1 d 1 . . .
C25 C 0.05588(8) 0.16072(9) -0.12017(9) 0.0452(5) Uani 1 d 1 . . .
H25 H 0.0174 0.1597 -0.0977 0.054 Uiso 1 calc 1 R . .
C26 C 0.02781(8) 0.16728(8) -0.21440(9) 0.0395(5) Uani 1 d 1 . . .
H26 H -0.0294 0.1708 -0.2549 0.047 Uiso 1 calc 1 R . .
C27 C 0.05362(8) 0.18064(7) -0.35199(9) 0.0354(4) Uani 1 d 1 . U .
O31 O 0.38816(5) 0.20524(6) 0.60371(6) 0.0447(3) Uani 1 d 1 . . .
O32 O 0.50916(6) 0.15501(6) 0.65430(6) 0.0541(4) Uani 1 d 1 . . .
C31 C 0.46404(8) 0.17866(7) 0.76476(9) 0.0363(4) Uani 1 d 1 . . .
C32 C 0.40302(8) 0.19906(8) 0.78589(9) 0.0437(5) Uani 1 d 1 . . .
H32 H 0.3517 0.2124 0.7377 0.052 Uiso 1 calc 1 R . .
C33 C 0.41638(8) 0.20009(9) 0.87683(9) 0.0450(5) Uani 1 d 1 . . .
H33 H 0.3738 0.2138 0.8888 0.054 Uiso 1 calc 1 R . .
C34 C 0.49190(8) 0.18113(8) 0.95074(9) 0.0389(5) Uani 1 d 1 . . .
C35 C 0.55295(8) 0.16018(9) 0.92882(9) 0.0482(5) Uani 1 d 1 . . .
H35 H 0.6041 0.1463 0.9767 0.058 Uiso 1 calc 1 R . .
C36 C 0.53947(8) 0.15946(9) 0.83801(9) 0.0462(5) Uani 1 d 1 . . .
H36 H 0.5819 0.1458 0.8257 0.055 Uiso 1 calc 1 R . .
C37 C 0.45297(8) 0.17918(8) 0.66696(9) 0.0383(4) Uani 1 d 1 . . .
N1 N 0.37128(10) 0.03119(14) 0.46500(13) 0.1366(13) Uani 1 d 1 . U .
N2 N 0.39727(12) 0.0000 0.35628(15) 0.0639(8) Uani 1 d 2 S TU P
C1 C 0.38746(12) 0.05279(11) 0.39750(16) 0.0849(8) Uani 1 d 1 . U .
C4 C 0.3559(2) 0.0501(2) 0.5387(2) 0.1848(13) Uani 1 d 1 . U .
C5 C 0.41311(19) 0.0000 0.2735(2) 0.1029(14) Uani 1 d 2 S TU P
C6 C 0.32940(19) 0.0000 0.1853(2) 0.0826(11) Uani 1 d 2 S TU P
C7 C 0.3459(3) 0.0000 0.1004(3) 0.1218(16) Uani 1 d 2 S TU P
C8 C 0.2627(3) 0.0000 0.0080(3) 0.135(2) Uani 1 d 2 S T P
N41 N 0.3049(4) 0.0000 0.7528(5) 0.380(7) Uani 1 d 2 S T P
N42 N 0.12346(19) 0.04917(16) 0.5385(2) 0.1915(12) Uani 1 d 1 . U .
C41 C 0.1850(5) 0.0376(3) 0.6797(4) 0.458(4) Uani 1 d 1 . U .
C44 C 0.4035(4) 0.0000 0.8343(7) 0.268(5) Uani 1 d 2 S T P
C45 C 0.1372(2) 0.0000 0.5822(3) 0.1226(11) Uani 1 d 2 S TU P
C47 C 0.09631(17) 0.0000 0.4327(2) 0.0791(10) Uani 1 d 2 S TU P
C48 C 0.0658(4) 0.0000 0.3383(5) 0.281(6) Uani 1 d 2 S T P
O1W O 0.5000 0.20184(7) 0.5000 0.0357(4) Uani 1 d 2 S T P
O2W O 0.28518(5) 0.31736(5) 0.47536(6) 0.0426(3) Uani 1 d 1 . . .
C46 C 0.1074(2) 0.05262(17) 0.4668(3) 0.1664(12) Uani 1 d 1 . U .
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
O11 Mn1 O21 172.17(4) . 8_556
O11 Mn1 O22 91.57(4) . 7
O11 Mn1 O31 90.24(4) . .
O11 Mn1 O1W 88.00(4) . .
O11 Mn1 O2W 95.15(4) . .
O21 Mn1 O31 83.90(4) 8_556 .
O21 Mn1 O1W 86.84(4) 8_556 .
O21 Mn1 O2W 90.13(4) 8_556 .
O22 Mn1 O21 94.20(4) 7 8_556
O22 Mn1 O31 177.90(3) 7 .
O22 Mn1 O1W 88.69(4) 7 .
O22 Mn1 O2W 90.13(4) 7 .
O31 Mn1 O1W 90.31(3) . .
O2W Mn1 O31 90.77(4) . .
O2W Mn1 O1W 176.66(4) . .
C17 O11 Mn1 158.47(12) . .
C27 O21 Mn1 137.25(11) . 8_454
C27 O22 Mn1 133.40(8) . 7
C12 C11 C16 118.72(13) . .
C12 C11 C17 120.65(12) . .
C16 C11 C17 120.57(15) . .
C11 C12 H12 119.7 . .
C11 C12 C13 120.57(13) . .
C13 C12 H12 119.7 . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.84(16) . .
C14 C13 H13 119.6 . .
C13 C14 C15 117.92(13) . .
C13 C14 C24 120.52(15) . .
C15 C14 C24 121.54(12) . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.06(14) . .
C16 C15 H15 119.5 . .
C11 C16 H16 119.6 . .
C15 C16 C11 120.75(16) . .
C15 C16 H16 119.6 . .
O11 C17 C11 116.99(15) . .
O12 C17 O11 124.87(14) . .
O12 C17 C11 118.12(12) . .
C22 C21 C27 120.31(14) . .
C26 C21 C22 118.28(13) . .
C26 C21 C27 121.31(11) . .
C21 C22 H22 119.6 . .
C23 C22 C21 120.79(16) . .
C23 C22 H22 119.6 . .
C22 C23 H23 119.4 . .
C22 C23 C24 121.19(12) . .
C24 C23 H23 119.4 . .
C23 C24 C14 121.78(11) . .
C23 C24 C25 117.60(13) . .
C25 C24 C14 120.60(15) . .
C24 C25 H25 119.5 . .
C26 C25 C24 121.08(16) . .
C26 C25 H25 119.5 . .
C21 C26 H26 119.5 . .
C25 C26 C21 121.01(12) . .
C25 C26 H26 119.5 . .
O21 C27 C21 117.08(14) . .
O22 C27 O21 126.13(13) . .
O22 C27 C21 116.79(11) . .
C37 O31 Mn1 123.04(10) . .
C32 C31 C36 117.70(14) . .
C32 C31 C37 122.88(11) . .
C36 C31 C37 119.37(14) . .
C31 C32 H32 119.3 . .
C31 C32 C33 121.37(12) . .
C33 C32 H32 119.3 . .
C32 C33 H33 119.3 . .
C32 C33 C34 121.33(15) . .
C34 C33 H33 119.3 . .
C33 C34 C34 122.71(17) . 2_657
C33 C34 C35 116.97(13) . .
C35 C34 C34 120.30(13) . 2_657
C34 C35 H35 119.3 . .
C36 C35 C34 121.50(12) . .
C36 C35 H35 119.3 . .
C31 C36 H36 119.4 . .
C35 C36 C31 121.13(16) . .
C35 C36 H36 119.4 . .
O31 C37 C31 117.74(14) . .
O32 C37 O31 124.55(14) . .
O32 C37 C31 117.69(11) . .
N1 N1 C1 109.99(16) 6 .
N1 N1 C4 106.6(2) 6 .
C1 N1 C4 143.4(3) . .
C1 N2 C1 111.1(3) 6 .
C1 N2 C5 124.44(15) 6 .
C1 N2 C5 124.44(15) . .
N1 C1 N2 104.5(2) . .
C6 C5 N2 108.2(3) . .
C5 C6 C7 108.1(3) . .
C8 C7 C6 110.6(4) . .
C45 N42 C47 86.9(3) . .
C46 N42 C45 124.8(4) . .
C46 N42 C47 38.1(2) . .
C41 C41 C45 60.2(3) 6 .
N42 C45 N42 117.9(5) 6 .
N42 C45 C41 90.6(3) . .
N42 C45 C41 149.6(4) . 6
N42 C45 C41 149.6(4) 6 .
N42 C45 C41 90.6(3) 6 6
N42 C45 C46 25.5(2) 6 6
N42 C45 C46 92.6(3) 6 .
N42 C45 C46 92.6(3) . 6
N42 C45 C46 25.5(2) . .
C41 C45 C41 59.6(5) . 6
C41 C45 C46 165.3(4) . 6
C41 C45 C46 114.7(3) 6 6
C41 C45 C46 165.3(4) 6 .
C41 C45 C46 114.7(3) . .
C46 C45 C46 67.2(3) 6 .
N42 C47 N42 68.2(2) . 6
C48 C47 N42 145.61(13) . 6
C48 C47 N42 145.61(13) . .
C46 C47 N42 32.3(2) . .
C46 C47 N42 32.3(2) 6 6
C46 C47 N42 100.5(3) . 6
C46 C47 N42 100.5(3) 6 .
C46 C47 C48 113.7(2) . .
C46 C47 C48 113.7(2) 6 .
C46 C47 C46 132.6(5) . 6
Mn1 O1W Mn1 116.32(7) 2_656 .
N42 C46 C45 29.7(2) . .
N42 C46 C47 109.5(4) . .
N42 C46 C46 86.0(3) . 6
C45 C46 C46 56.38(13) . 6
C47 C46 C45 80.0(3) . .
C47 C46 C46 23.7(2) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 2.1168(11) .
Mn1 O21 2.1504(10) 8_556
Mn1 O22 2.1275(11) 7
Mn1 O31 2.2210(11) .
Mn1 O1W 2.2880(8) .
Mn1 O2W 2.1770(11) .
O11 C17 1.2445(16) .
O12 C17 1.236(2) .
O21 Mn1 2.1504(10) 8_454
O21 C27 1.2491(15) .
O22 Mn1 2.1275(11) 7
O22 C27 1.249(2) .
C11 C12 1.372(2) .
C11 C16 1.3833(19) .
C11 C17 1.505(2) .
C12 H12 0.9300 .
C12 C13 1.388(2) .
C13 H13 0.9300 .
C13 C14 1.3802(19) .
C14 C15 1.389(2) .
C14 C24 1.481(2) .
C15 H15 0.9300 .
C15 C16 1.370(2) .
C16 H16 0.9300 .
C21 C22 1.3792(17) .
C21 C26 1.382(2) .
C21 C27 1.4934(19) .
C22 H22 0.9300 .
C22 C23 1.378(2) .
C23 H23 0.9300 .
C23 C24 1.382(2) .
C24 C25 1.3922(17) .
C25 H25 0.9300 .
C25 C26 1.369(2) .
C26 H26 0.9300 .
O31 C37 1.2623(15) .
O32 C37 1.244(2) .
C31 C32 1.377(2) .
C31 C36 1.3794(17) .
C31 C37 1.502(2) .
C32 H32 0.9300 .
C32 C33 1.377(2) .
C33 H33 0.9300 .
C33 C34 1.3831(17) .
C34 C34 1.481(3) 2_657
C34 C35 1.389(2) .
C35 H35 0.9300 .
C35 C36 1.374(2) .
C36 H36 0.9300 .
N1 N1 1.326(6) 6
N1 C1 1.343(4) .
N1 C4 1.410(5) .
N2 C1 1.361(3) .
N2 C1 1.361(3) 6
N2 C5 1.502(5) .
C5 C6 1.511(4) .
C6 C7 1.542(6) .
C7 C8 1.538(5) .
N41 C44 1.642(9) .
N42 C45 1.220(4) .
N42 C47 1.864(5) .
N42 C46 1.058(6) .
C41 C41 1.597(14) 6
C41 C45 1.608(6) .
C45 N42 1.220(4) 6
C45 C41 1.608(6) 6
C45 C46 2.020(6) 6
C45 C46 2.020(6) .
C47 N42 1.864(5) 6
C47 C48 1.358(8) .
C47 C46 1.222(4) .
C47 C46 1.222(4) 6
O1W Mn1 2.2880(8) 2_656
C46 C46 2.237(7) 6
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mn1 O11 C17 O12 -59.2(4) . .
Mn1 O11 C17 C11 122.5(3) . .
Mn1 O21 C27 O22 -46.3(2) 8_454 .
Mn1 O21 C27 C21 132.92(13) 8_454 .
Mn1 O22 C27 O21 28.6(2) 7 .
Mn1 O22 C27 C21 -150.65(10) 7 .
Mn1 O31 C37 O32 -33.9(2) . .
Mn1 O31 C37 C31 144.53(11) . .
O11 Mn1 O31 C37 113.23(12) . .
O11 Mn1 O1W Mn1 142.56(3) . 2_656
O21 Mn1 O11 C17 121.8(4) 8_556 .
O21 Mn1 O31 C37 -61.56(12) 8_556 .
O21 Mn1 O1W Mn1 -43.34(3) 8_556 2_656
O22 Mn1 O11 C17 -100.7(3) 7 .
O22 Mn1 O31 C37 -36.2(13) 7 .
O22 Mn1 O1W Mn1 50.94(3) 7 2_656
C11 C12 C13 C14 0.6(3) . .
C12 C11 C16 C15 -2.4(2) . .
C12 C11 C17 O11 -6.9(2) . .
C12 C11 C17 O12 174.70(15) . .
C12 C13 C14 C15 -3.7(3) . .
C12 C13 C14 C24 174.57(15) . .
C13 C14 C15 C16 3.7(3) . .
C13 C14 C24 C23 38.8(2) . .
C13 C14 C24 C25 -139.41(17) . .
C14 C15 C16 C11 -0.6(3) . .
C14 C24 C25 C26 176.37(16) . .
C15 C14 C24 C23 -143.05(18) . .
C15 C14 C24 C25 38.8(2) . .
C16 C11 C12 C13 2.4(2) . .
C16 C11 C17 O11 175.97(15) . .
C16 C11 C17 O12 -2.4(2) . .
C17 C11 C12 C13 -174.73(15) . .
C17 C11 C16 C15 174.73(15) . .
C21 C22 C23 C24 -1.0(3) . .
C22 C21 C26 C25 1.0(3) . .
C22 C21 C27 O21 175.58(15) . .
C22 C21 C27 O22 -5.1(2) . .
C22 C23 C24 C14 -176.04(17) . .
C22 C23 C24 C25 2.2(3) . .
C23 C24 C25 C26 -1.9(3) . .
C24 C14 C15 C16 -174.54(16) . .
C24 C25 C26 C21 0.3(3) . .
C26 C21 C22 C23 -0.7(3) . .
C26 C21 C27 O21 -8.2(2) . .
C26 C21 C27 O22 171.15(15) . .
C27 C21 C22 C23 175.71(16) . .
C27 C21 C26 C25 -175.37(15) . .
O31 Mn1 O11 C17 80.4(3) . .
O31 Mn1 O1W Mn1 -127.21(3) . 2_656
C31 C32 C33 C34 0.5(3) . .
C32 C31 C36 C35 0.5(3) . .
C32 C31 C37 O31 7.1(2) . .
C32 C31 C37 O32 -174.27(16) . .
C32 C33 C34 C34 -179.46(13) . 2_657
C32 C33 C34 C35 -0.9(3) . .
C33 C34 C35 C36 1.2(3) . .
C34 C34 C35 C36 179.75(14) 2_657 .
C34 C35 C36 C31 -1.0(3) . .
C36 C31 C32 C33 -0.3(3) . .
C36 C31 C37 O31 -170.11(15) . .
C36 C31 C37 O32 8.5(2) . .
C37 C31 C32 C33 -177.59(16) . .
C37 C31 C36 C35 177.94(16) . .
N1 N1 C1 N2 0.04(15) 6 .
N2 C5 C6 C7 180.0 . .
C1 N2 C1 N1 -0.1(3) 6 .
C1 N2 C5 C6 -88.59(18) . .
C1 N2 C5 C6 88.59(18) 6 .
C4 N1 C1 N2 177.9(3) . .
C5 N2 C1 N1 177.45(19) . .
C5 C6 C7 C8 180.0 . .
N42 C45 C46 N42 173.2(7) 6 .
N42 C45 C46 C47 -173.3(6) . .
N42 C45 C46 C47 -0.1(3) 6 .
N42 C45 C46 C46 -175.2(5) . 6
N42 C45 C46 C46 -2.1(2) 6 6
N42 C47 C46 N42 -3.5(4) 6 .
N42 C47 C46 C45 3.5(3) . .
N42 C47 C46 C45 0.1(2) 6 .
N42 C47 C46 C46 4.1(5) 6 6
N42 C47 C46 C46 7.6(9) . 6
C41 C41 C45 N42 -173.5(4) 6 .
C41 C41 C45 N42 -13.0(8) 6 6
C41 C41 C45 C46 -70.6(12) 6 6
C41 C41 C45 C46 -164.7(4) 6 .
C41 C45 C46 N42 -84.2(14) 6 .
C41 C45 C46 N42 -20.8(6) . .
C41 C45 C46 C47 102.5(13) 6 .
C41 C45 C46 C47 166.0(4) . .
C41 C45 C46 C46 100.5(13) 6 6
C41 C45 C46 C46 164.0(5) . 6
C45 N42 C47 N42 2.1(3) . 6
C45 N42 C47 C48 173.7(7) . .
C45 N42 C47 C46 0.1(4) . 6
C45 N42 C47 C46 -174.2(5) . .
C45 N42 C46 C47 7.1(6) . .
C45 N42 C46 C46 4.0(4) . 6
C47 N42 C45 N42 -3.4(5) . 6
C47 N42 C45 C41 154.4(10) . 6
C47 N42 C45 C41 165.6(4) . .
C47 N42 C45 C46 -0.1(2) . 6
C47 N42 C45 C46 4.4(4) . .
C47 N42 C46 C45 -7.1(6) . .
C47 N42 C46 C46 -3.1(3) . 6
C48 C47 C46 N42 172.6(5) . .
C48 C47 C46 C45 176.1(5) . .
C48 C47 C46 C46 -179.8(9) . 6
O1W Mn1 O11 C17 170.7(3) . .
O1W Mn1 O31 C37 25.23(12) . .
O2W Mn1 O11 C17 -10.4(3) . .
O2W Mn1 O31 C37 -151.61(12) . .
O2W Mn1 O1W Mn1 -18.4(5) . 2_656
C46 N42 C45 N42 -7.7(8) . 6
C46 N42 C45 C41 150.0(9) . 6
C46 N42 C45 C41 161.2(5) . .
C46 N42 C45 C46 -4.4(4) . 6
C46 N42 C47 N42 176.3(4) . 6
C46 N42 C47 C48 -12.1(8) . .
C46 N42 C47 C46 174.3(6) . 6
C46 C45 C46 N42 175.2(5) 6 .
C46 C45 C46 C47 2.0(3) 6 .
C46 C47 C46 N42 -7.6(9) 6 .
C46 C47 C46 C45 -4.1(6) 6 .
