#------------------------------------------------------------------------------
#$Date: 2017-08-09 05:03:23 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228873.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_7228873
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(C48 H24 Br4 Mn6 O24), 2(C8 H15 N2)'
_chemical_formula_sum            'C40 H42 Br2 Mn3 N4 O12'
_chemical_formula_weight         1095.42
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_block_doi                 10.5517/ccdc.csd.cc1p9mby
_audit_creation_date             2017-06-13
_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                 110.262(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.7103(3)
_cell_length_b                   10.5170(2)
_cell_length_c                   16.7248(4)
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1670
_cell_measurement_theta_min      3.8680
_cell_volume                     2262.34(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17334
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.55
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+1.8558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                3321
_reflns_number_total             3970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01216k2.cif
_cod_data_source_block           14_CCDC1
_cod_original_cell_volume        2262.34(9)
_cod_database_code               7228873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C7
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C7, C8
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.004
 Mn1, O12
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
4. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
5.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C1(H1A),
 C2(H2A), C3(H3A)
;
_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+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.26972(3) 0.91543(4) 0.05717(3) 0.02542(13) Uani 1 d 1 . U .
Mn2 Mn 0.0000 1.0000 0.0000 0.02416(15) Uani 1 d 2 S T P
Br1 Br 0.45350(3) 0.83750(4) 0.08243(3) 0.04935(13) Uani 1 d 1 . . .
O11 O 0.30765(17) 1.0413(2) 0.16574(15) 0.0487(6) Uani 1 d 1 . . .
O12 O 0.14213(17) 1.0001(2) 0.11283(13) 0.0389(5) Uani 1 d 1 . U .
O13 O 0.23791(17) 1.4545(2) 0.46127(15) 0.0450(6) Uani 1 d 1 . . .
O14 O 0.07327(18) 1.3929(2) 0.42840(16) 0.0468(6) Uani 1 d 1 . . .
C11 C 0.1993(2) 1.1468(3) 0.22869(19) 0.0333(7) Uani 1 d 1 . . .
C12 C 0.1078(3) 1.1432(3) 0.2458(2) 0.0453(9) Uani 1 d 1 . . .
H12A H 0.0552 1.0872 0.2163 0.054 Uiso 1 calc 1 R . .
C13 C 0.0945(2) 1.2230(4) 0.3069(2) 0.0461(9) Uani 1 d 1 . . .
H13A H 0.0334 1.2191 0.3192 0.055 Uiso 1 calc 1 R . .
C14 C 0.1711(2) 1.3082(3) 0.3496(2) 0.0348(7) Uani 1 d 1 . . .
C15 C 0.2622(2) 1.3134(3) 0.3316(2) 0.0393(8) Uani 1 d 1 . . .
H15A H 0.3139 1.3712 0.3601 0.047 Uiso 1 calc 1 R . .
C16 C 0.2763(2) 1.2324(3) 0.2713(2) 0.0395(8) Uani 1 d 1 . . .
H16A H 0.3377 1.2356 0.2595 0.047 Uiso 1 calc 1 R . .
C17 C 0.2171(2) 1.0585(3) 0.16508(18) 0.0325(7) Uani 1 d 1 . . .
C18 C 0.1587(2) 1.3928(3) 0.41841(19) 0.0340(7) Uani 1 d 1 . . .
O21 O 0.2055(2) 0.7365(2) 0.0533(2) 0.0595(7) Uani 1 d 1 . . .
O22 O 0.0635(2) 0.82850(19) -0.03265(15) 0.0449(6) Uani 1 d 1 . . .
C21 C 0.0529(3) 0.6135(3) 0.0044(2) 0.0428(8) Uani 1 d 1 . . .
C22 C 0.0975(3) 0.5146(3) 0.0596(3) 0.0616(12) Uani 1 d 1 . . .
H22A H 0.1636 0.5242 0.1001 0.074 Uiso 1 calc 1 R . .
C23 C 0.0441(3) 0.4014(3) 0.0548(3) 0.0581(11) Uani 1 d 1 . . .
H23A H 0.0745 0.3353 0.0920 0.070 Uiso 1 calc 1 R . .
C24 C 0.1109(3) 0.7352(3) 0.0084(2) 0.0410(8) Uani 1 d 1 . . .
N1 N -0.6206(3) 1.4223(3) 0.0421(2) 0.0628(9) Uani 1 d 1 . . .
N2 N -0.5260(3) 1.2939(3) 0.1367(2) 0.0536(8) Uani 1 d 1 . . .
C1 C -0.5874(4) 1.3049(4) 0.0579(3) 0.0656(12) Uani 1 d 1 . . .
H1A H -0.6053 1.2389 0.0185 0.079 Uiso 1 calc 1 R . .
C2 C -0.5785(5) 1.4876(4) 0.1152(3) 0.0845(16) Uani 1 d 1 . . .
H2A H -0.5893 1.5733 0.1232 0.101 Uiso 1 calc 1 R . .
C3 C -0.5196(5) 1.4096(4) 0.1735(3) 0.0864(17) Uani 1 d 1 . . .
H3A H -0.4808 1.4302 0.2296 0.104 Uiso 1 calc 1 R . .
C4 C -0.6907(6) 1.4757(6) -0.0382(3) 0.116(2) Uani 1 d 1 . . .
H4A H -0.7102 1.4105 -0.0809 0.174 Uiso 1 calc 1 R . .
H4B H -0.6561 1.5432 -0.0563 0.174 Uiso 1 calc 1 R . .
H4C H -0.7519 1.5084 -0.0299 0.174 Uiso 1 calc 1 R . .
C5 C -0.4728(4) 1.1778(4) 0.1781(4) 0.0767(14) Uani 1 d 1 . . .
H5A H -0.4918 1.1620 0.2279 0.092 Uiso 1 calc 1 R . .
H5B H -0.4993 1.1073 0.1392 0.092 Uiso 1 calc 1 R . .
C6 C -0.3640(5) 1.1763(7) 0.2038(6) 0.134(3) Uani 1 d 1 D U .
H6A H -0.3417 1.1905 0.2648 0.161 Uiso 1 calc 1 R . .
H6B H -0.3480 1.0880 0.1973 0.161 Uiso 1 calc 1 R . .
C7 C -0.2934(6) 1.2407(10) 0.1801(7) 0.176(4) Uani 1 d 1 D U .
H7A H -0.3027 1.3294 0.1918 0.211 Uiso 1 calc 1 R . .
H7B H -0.3165 1.2331 0.1186 0.211 Uiso 1 calc 1 R . .
C8 C -0.1826(5) 1.2212(9) 0.2093(5) 0.153(3) Uani 1 d 1 . U .
H8A H -0.1516 1.2813 0.1821 0.229 Uiso 1 calc 1 R . .
H8B H -0.1681 1.1364 0.1954 0.229 Uiso 1 calc 1 R . .
H8C H -0.1543 1.2328 0.2700 0.229 Uiso 1 calc 1 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'
Br Br -0.2901 2.4595 '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
Br1 Mn1 C17 124.11(7) . .
O11 Mn1 Br1 96.99(6) . .
O11 Mn1 O12 56.38(8) . .
O11 Mn1 C17 28.05(9) . .
O12 Mn1 Br1 149.58(5) . .
O12 Mn1 C17 28.36(8) . .
O13 Mn1 Br1 106.08(6) 4_585 .
O13 Mn1 O11 100.01(11) 4_585 .
O13 Mn1 O12 93.99(9) 4_585 .
O13 Mn1 C17 96.96(10) 4_585 .
O13 Mn1 O21 127.82(11) 4_585 .
O21 Mn1 Br1 95.67(7) . .
O21 Mn1 O11 124.04(11) . .
O21 Mn1 O12 89.44(9) . .
O21 Mn1 C17 109.05(11) . .
O12 Mn2 O12 180.00(12) . 3_575
O14 Mn2 O12 88.17(9) 4_585 3_575
O14 Mn2 O12 88.17(9) 2_545 .
O14 Mn2 O12 91.83(9) 4_585 .
O14 Mn2 O12 91.83(9) 2_545 3_575
O14 Mn2 O14 180.00(10) 2_545 4_585
O14 Mn2 O22 89.38(9) 2_545 3_575
O14 Mn2 O22 90.62(9) 2_545 .
O14 Mn2 O22 89.38(9) 4_585 .
O14 Mn2 O22 90.62(9) 4_585 3_575
O22 Mn2 O12 95.64(9) 3_575 .
O22 Mn2 O12 95.64(9) . 3_575
O22 Mn2 O12 84.36(9) . .
O22 Mn2 O12 84.36(9) 3_575 3_575
O22 Mn2 O22 180.0 3_575 .
C17 O11 Mn1 97.58(18) . .
Mn2 O12 Mn1 102.36(8) . .
C17 O12 Mn1 85.45(17) . .
C17 O12 Mn2 150.3(2) . .
C18 O13 Mn1 134.8(2) . 4_586
C18 O14 Mn2 136.7(2) . 2
C12 C11 C16 119.8(3) . .
C12 C11 C17 121.0(3) . .
C16 C11 C17 119.2(3) . .
C11 C12 H12A 120.0 . .
C13 C12 C11 119.9(3) . .
C13 C12 H12A 120.0 . .
C12 C13 H13A 119.8 . .
C14 C13 C12 120.4(3) . .
C14 C13 H13A 119.8 . .
C13 C14 C15 119.8(3) . .
C13 C14 C18 120.8(3) . .
C15 C14 C18 119.4(3) . .
C14 C15 H15A 120.0 . .
C16 C15 C14 119.9(3) . .
C16 C15 H15A 120.0 . .
C11 C16 H16A 119.9 . .
C15 C16 C11 120.1(3) . .
C15 C16 H16A 119.9 . .
O11 C17 Mn1 54.37(15) . .
O11 C17 O12 120.5(3) . .
O11 C17 C11 119.3(3) . .
O12 C17 Mn1 66.20(15) . .
O12 C17 C11 120.2(3) . .
C11 C17 Mn1 173.4(2) . .
O13 C18 C14 115.9(3) . .
O14 C18 O13 126.4(3) . .
O14 C18 C14 117.7(3) . .
C24 O21 Mn1 111.7(2) . .
C24 O22 Mn2 134.4(2) . .
C22 C21 C24 120.5(3) . .
C23 C21 C22 119.5(3) 3_565 .
C23 C21 C24 120.0(3) 3_565 .
C21 C22 H22A 119.9 . .
C21 C22 C23 120.3(4) . .
C23 C22 H22A 119.9 . .
C21 C23 C22 120.2(3) 3_565 .
C21 C23 H23A 119.9 3_565 .
C22 C23 H23A 119.9 . .
O21 C24 C21 117.4(3) . .
O22 C24 O21 123.8(3) . .
O22 C24 C21 118.8(3) . .
C1 N1 C2 106.7(4) . .
C1 N1 C4 128.2(4) . .
C2 N1 C4 125.1(4) . .
C1 N2 C3 107.3(4) . .
C1 N2 C5 126.5(4) . .
C3 N2 C5 126.3(4) . .
N1 C1 H1A 124.8 . .
N2 C1 N1 110.3(4) . .
N2 C1 H1A 124.8 . .
N1 C2 H2A 125.8 . .
C3 C2 N1 108.3(4) . .
C3 C2 H2A 125.8 . .
N2 C3 H3A 126.3 . .
C2 C3 N2 107.4(4) . .
C2 C3 H3A 126.3 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5A 108.0 . .
N2 C5 H5B 108.0 . .
H5A C5 H5B 107.3 . .
C6 C5 N2 117.1(5) . .
C6 C5 H5A 108.0 . .
C6 C5 H5B 108.0 . .
C5 C6 H6A 103.6 . .
C5 C6 H6B 103.6 . .
H6A C6 H6B 105.3 . .
C7 C6 C5 134.5(8) . .
C7 C6 H6A 103.6 . .
C7 C6 H6B 103.6 . .
C6 C7 H7A 105.4 . .
C6 C7 H7B 105.4 . .
C6 C7 C8 127.5(8) . .
H7A C7 H7B 106.0 . .
C8 C7 H7A 105.4 . .
C8 C7 H7B 105.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Br1 2.5420(5) .
Mn1 O11 2.160(2) .
Mn1 O12 2.418(2) .
Mn1 O13 2.037(2) 4_585
Mn1 C17 2.635(3) .
Mn1 O21 2.069(2) .
Mn2 O12 2.193(2) .
Mn2 O12 2.193(2) 3_575
Mn2 O14 2.132(2) 4_585
Mn2 O14 2.132(2) 2_545
Mn2 O22 2.154(2) .
Mn2 O22 2.154(2) 3_575
O11 C17 1.250(4) .
O12 C17 1.255(4) .
O13 Mn1 2.037(2) 4_586
O13 C18 1.255(4) .
O14 Mn2 2.132(2) 2
O14 C18 1.240(4) .
C11 C12 1.381(4) .
C11 C16 1.383(4) .
C11 C17 1.495(4) .
C12 H12A 0.9300 .
C12 C13 1.381(5) .
C13 H13A 0.9300 .
C13 C14 1.377(5) .
C14 C15 1.383(4) .
C14 C18 1.510(4) .
C15 H15A 0.9300 .
C15 C16 1.384(4) .
C16 H16A 0.9300 .
O21 C24 1.253(4) .
O22 C24 1.244(4) .
C21 C22 1.384(5) .
C21 C23 1.364(5) 3_565
C21 C24 1.496(4) .
C22 H22A 0.9300 .
C22 C23 1.386(5) .
C23 C21 1.364(5) 3_565
C23 H23A 0.9300 .
N1 C1 1.311(5) .
N1 C2 1.346(5) .
N1 C4 1.465(6) .
N2 C1 1.300(5) .
N2 C3 1.352(5) .
N2 C5 1.467(5) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C2 C3 1.316(6) .
C3 H3A 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.401(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.348(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.441(9) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
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 4.0(3) . .
Mn1 O11 C17 C11 -177.6(2) . .
Mn1 O12 C17 O11 -3.5(3) . .
Mn1 O12 C17 C11 178.1(3) . .
Mn1 O13 C18 O14 -3.8(6) 4_586 .
Mn1 O13 C18 C14 177.8(2) 4_586 .
Mn1 O21 C24 O22 4.0(4) . .
Mn1 O21 C24 C21 -176.3(2) . .
Mn2 O12 C17 Mn1 -107.1(4) . .
Mn2 O12 C17 O11 -110.6(4) . .
Mn2 O12 C17 C11 71.0(5) . .
Mn2 O14 C18 O13 10.2(6) 2 .
Mn2 O14 C18 C14 -171.4(2) 2 .
Mn2 O22 C24 O21 -77.9(4) . .
Mn2 O22 C24 C21 102.5(4) . .
Br1 Mn1 O11 C17 -166.2(2) . .
Br1 Mn1 O12 Mn2 -174.40(4) . .
Br1 Mn1 O12 C17 34.6(2) . .
Br1 Mn1 C17 O11 16.6(2) . .
Br1 Mn1 C17 O12 -159.68(14) . .
Br1 Mn1 C17 C11 35(2) . .
Br1 Mn1 O21 C24 -152.5(2) . .
O11 Mn1 O12 Mn2 153.13(14) . .
O11 Mn1 O12 C17 2.11(18) . .
O11 Mn1 C17 O12 -176.3(3) . .
O11 Mn1 C17 C11 18.5(19) . .
O11 Mn1 O21 C24 105.1(3) . .
O12 Mn1 O11 C17 -2.13(18) . .
O12 Mn1 C17 O11 176.3(3) . .
O12 Mn1 C17 C11 -165(2) . .
O12 Mn1 O21 C24 57.6(3) . .
O12 Mn2 O12 Mn1 -22.20(11) 3_575 .
O12 Mn2 O12 C17 80.5(4) 3_575 .
O12 Mn2 O22 C24 -140.0(3) 3_575 .
O12 Mn2 O22 C24 40.0(3) . .
O13 Mn1 O11 C17 86.0(2) 4_585 .
O13 Mn1 O12 Mn2 53.75(10) 4_585 .
O13 Mn1 O12 C17 -97.26(19) 4_585 .
O13 Mn1 C17 O11 -98.2(2) 4_585 .
O13 Mn1 C17 O12 85.50(19) 4_585 .
O13 Mn1 C17 C11 -80(2) 4_585 .
O13 Mn1 O21 C24 -37.1(3) 4_585 .
O14 Mn2 O12 Mn1 125.94(10) 2_545 .
O14 Mn2 O12 Mn1 -54.06(10) 4_585 .
O14 Mn2 O12 C17 48.7(4) 4_585 .
O14 Mn2 O12 C17 -131.3(4) 2_545 .
O14 Mn2 O22 C24 -48.1(3) 2_545 .
O14 Mn2 O22 C24 131.9(3) 4_585 .
C11 C12 C13 C14 1.4(6) . .
C12 C11 C16 C15 0.7(5) . .
C12 C11 C17 Mn1 -180(100) . .
C12 C11 C17 O11 -162.4(3) . .
C12 C11 C17 O12 16.0(5) . .
C12 C13 C14 C15 -0.4(6) . .
C12 C13 C14 C18 -178.0(3) . .
C13 C14 C15 C16 -0.4(5) . .
C13 C14 C18 O13 170.8(3) . .
C13 C14 C18 O14 -7.8(5) . .
C14 C15 C16 C11 0.3(5) . .
C15 C14 C18 O13 -6.8(5) . .
C15 C14 C18 O14 174.6(3) . .
C16 C11 C12 C13 -1.5(6) . .
C16 C11 C17 Mn1 0(2) . .
C16 C11 C17 O11 17.0(5) . .
C16 C11 C17 O12 -164.5(3) . .
C17 Mn1 O12 Mn2 151.0(2) . .
C17 Mn1 O21 C24 78.4(3) . .
C17 C11 C12 C13 177.9(3) . .
C17 C11 C16 C15 -178.8(3) . .
C18 C14 C15 C16 177.2(3) . .
O21 Mn1 O11 C17 -64.5(2) . .
O21 Mn1 O12 Mn2 -74.12(11) . .
O21 Mn1 O12 C17 134.9(2) . .
O21 Mn1 C17 O11 127.7(2) . .
O21 Mn1 C17 O12 -48.6(2) . .
O21 Mn1 C17 C11 146.2(19) . .
O22 Mn2 O12 Mn1 35.13(9) . .
O22 Mn2 O12 Mn1 -144.87(9) 3_575 .
O22 Mn2 O12 C17 137.9(4) . .
O22 Mn2 O12 C17 -42.1(4) 3_575 .
O22 Mn2 O22 C24 169(100) 3_575 .
C21 C22 C23 C21 0.0(8) . 3_565
C22 C21 C24 O21 11.1(5) . .
C22 C21 C24 O22 -169.3(4) . .
C23 C21 C22 C23 0.0(7) 3_565 .
C23 C21 C24 O21 -168.0(4) 3_565 .
C23 C21 C24 O22 11.7(5) 3_565 .
C24 C21 C22 C23 -179.1(4) . .
N1 C2 C3 N2 -0.8(7) . .
N2 C5 C6 C7 -22.8(15) . .
C1 N1 C2 C3 0.9(6) . .
C1 N2 C3 C2 0.3(6) . .
C1 N2 C5 C6 113.7(7) . .
C2 N1 C1 N2 -0.7(6) . .
C3 N2 C1 N1 0.3(6) . .
C3 N2 C5 C6 -65.9(8) . .
C4 N1 C1 N2 179.9(5) . .
C4 N1 C2 C3 -179.7(6) . .
C5 N2 C1 N1 -179.4(4) . .
C5 N2 C3 C2 180.0(5) . .
C5 C6 C7 C8 -175.1(9) . .
