#------------------------------------------------------------------------------
#$Date: 2017-08-09 05:03:23 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228879.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_7228879
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), C9 H2 N3, C10 N3'
_chemical_formula_sum            'C61 H26 Mn2 N6 O15'
_chemical_formula_weight         1192.76
_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.cc1p9mg2
_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                 118.718(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2596(9)
_cell_length_b                   21.4975(8)
_cell_length_c                   16.3016(6)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6600
_cell_measurement_theta_min      3.4770
_cell_volume                     5611.9(5)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_limit_h_max       21
_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            26315
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.78
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.8175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5019
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1019P)²+6.4723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                3992
_reflns_number_total             5019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01216k2.cif
_cod_data_source_block           12_CCDC1
_cod_original_cell_volume        5611.9(4)
_cod_database_code               7228879
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N41-C44
 1.25 with sigma of 0.02
 N41-C45
 1.25 with sigma of 0.02
 C45-C46
 1.25 with sigma of 0.02
 N41-N42
 1.25 with sigma of 0.02
3. Rigid bond restraints
 N41, N42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N41, C45
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 N42, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C8, C9
 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 0.006 and sigma for 1-3 distances of 0.003
 N42, C46
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0001
 C46, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C41, N41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(N41) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C44) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(N42) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
5.a Aromatic/amide H refined with riding coordinates:
 C12(H12A), C13(H13A), C15(H15A), C16(H16A), C22(H22A), C23(H23A), C25(H25A),
 C26(H26A), C32(H32A), C33(H33A), C35(H35A), C36(H36A), C1(H1A)
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.11213(3) 0.24156(2) 0.01371(3) 0.0280(2) Uani 1 1 d .
O11 O 0.10931(15) 0.18972(13) 0.12397(16) 0.0462(7) Uani 1 1 d .
O12 O -0.02275(14) 0.18258(12) 0.09463(15) 0.0415(6) Uani 1 1 d .
C11 C 0.0846(2) 0.17089(16) 0.2503(2) 0.0314(7) Uani 1 1 d .
C12 C 0.1685(2) 0.16386(19) 0.3119(2) 0.0414(9) Uani 1 1 d .
H12A H 0.2065 0.1624 0.2893 0.050 Uiso 1 1 calc R
C13 C 0.1967(2) 0.1591(2) 0.4066(2) 0.0442(9) Uani 1 1 d .
H13A H 0.2535 0.1545 0.4472 0.053 Uiso 1 1 calc R
C14 C 0.1413(2) 0.16100(17) 0.4424(2) 0.0351(8) Uani 1 1 d .
C15 C 0.0571(2) 0.16755(19) 0.3797(2) 0.0408(8) Uani 1 1 d .
H15A H 0.0190 0.1689 0.4022 0.049 Uiso 1 1 calc R
C16 C 0.0284(2) 0.17204(18) 0.2851(2) 0.0370(8) Uani 1 1 d .
H16A H -0.0286 0.1759 0.2443 0.044 Uiso 1 1 calc R
C17 C 0.0538(2) 0.18184(15) 0.1476(2) 0.0324(7) Uani 1 1 d .
O21 O 0.31013(17) 0.18956(14) 0.89083(16) 0.0505(7) Uani 1 1 d .
O22 O 0.19551(17) 0.13891(16) 0.86288(17) 0.0593(8) Uani 1 1 d .
C21 C 0.2213(2) 0.15844(16) 0.7364(2) 0.0335(7) Uani 1 1 d .
C22 C 0.2695(2) 0.18655(18) 0.7030(2) 0.0409(8) Uani 1 1 d .
H22A H 0.3192 0.2058 0.7447 0.049 Uiso 1 1 calc R
C23 C 0.2453(2) 0.18661(19) 0.6083(2) 0.0414(9) Uani 1 1 d .
H23A H 0.2787 0.2059 0.5872 0.050 Uiso 1 1 calc R
C24 C 0.1710(2) 0.15783(18) 0.5444(2) 0.0370(8) Uani 1 1 d .
C25 C 0.1253(2) 0.1266(2) 0.5796(2) 0.0445(9) Uani 1 1 d .
H25A H 0.0775 0.1048 0.5389 0.053 Uiso 1 1 calc R
C26 C 0.1494(2) 0.12753(19) 0.6734(2) 0.0424(9) Uani 1 1 d .
H26A H 0.1171 0.1071 0.6950 0.051 Uiso 1 1 calc R
C27 C 0.2439(2) 0.16320(18) 0.8379(2) 0.0377(8) Uani 1 1 d .
O31 O 0.11049(14) 0.29453(13) -0.10464(14) 0.0397(6) Uani 1 1 d .
O32 O -0.00904(17) 0.34549(14) -0.15444(16) 0.0502(7) Uani 1 1 d .
C31 C 0.03553(19) 0.32240(15) -0.2651(2) 0.0305(7) Uani 1 1 d .
C32 C 0.0972(2) 0.30220(17) -0.2855(2) 0.0366(8) Uani 1 1 d .
H32A H 0.1483 0.2888 -0.2374 0.044 Uiso 1 1 calc R
C33 C 0.0832(2) 0.30192(18) -0.3772(2) 0.0380(8) Uani 1 1 d .
H33A H 0.1253 0.2882 -0.3895 0.046 Uiso 1 1 calc R
C34 C 0.00797(19) 0.32154(17) -0.4507(2) 0.0337(8) Uani 1 1 d .
C35 C -0.0531(2) 0.34171(19) -0.4293(2) 0.0411(9) Uani 1 1 d .
H35A H -0.1045 0.3548 -0.4774 0.049 Uiso 1 1 calc R
C36 C -0.0395(2) 0.34284(19) -0.3386(2) 0.0395(8) Uani 1 1 d .
H36A H -0.0812 0.3575 -0.3263 0.047 Uiso 1 1 calc R
C37 C 0.0467(2) 0.32094(16) -0.1673(2) 0.0335(7) Uani 1 1 d .
N1 N 0.1289(3) 0.4705(3) 0.0384(4) 0.121(2) Uani 1 1 d U
N2 N 0.1040(3) 0.5000 0.1470(4) 0.0680(15) Uani 1 2 d S
C1 C 0.1135(3) 0.4497(3) 0.1068(4) 0.0814(15) Uani 1 1 d .
H1A H 0.1103 0.4086 0.1223 0.098 Uiso 1 1 calc R
C4 C 0.1470(8) 0.4483(7) -0.0313(9) 0.200(5) Uani 1 1 d .
C5 C 0.0952(7) 0.5000 0.2351(8) 0.108(3) Uani 1 2 d S
C6 C 0.1785(6) 0.5000 0.3190(6) 0.090(2) Uani 1 2 d S
C7 C 0.1701(9) 0.5000 0.4078(9) 0.135(4) Uani 1 2 d SU
C8 C 0.2578(11) 0.5000 0.4942(11) 0.168(5) Uani 1 2 d SU
C9 C 0.2517(12) 0.5000 0.5825(14) 0.196(6) Uani 1 2 d SU
N41 N -0.342(4) 0.5000 0.184(4) 0.504(13) Uani 1 2 d SDU
N42 N -0.373(2) 0.5536(17) 0.145(3) 0.510(13) Uani 1 1 d DU
C41 C -0.214(2) 0.5344(19) 0.218(3) 0.470(15) Uani 1 1 d U
C44 C -0.263(5) 0.5000 0.218(5) 0.499(15) Uani 1 2 d SDU
C45 C -0.396(4) 0.5000 0.098(3) 0.497(13) Uani 1 2 d SDU
C46 C -0.3830(7) 0.4779(17) 0.0371(12) 0.349(12) Uani 1 1 d DU
C47 C -0.3981(5) 0.4516(4) -0.0420(10) 0.144(4) Uani 1 1 d .
C48 C -0.4063(5) 0.5000 -0.0910(7) 0.081(2) Uani 1 2 d SU
C49 C -0.4265(17) 0.5000 -0.1923(14) 0.272(12) Uani 1 2 d SU
O1W O 0.21453(14) 0.18365(12) 0.02389(15) 0.0386(6) Uani 1 1 d .
O2W O 0.0000 0.29780(15) 0.0000 0.0317(7) Uani 1 2 d S
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 O12 93.89(10) . 2
O11 Mn1 O31 177.99(9) . .
O11 Mn1 O1W 90.26(9) . .
O11 Mn1 O2W 88.61(8) . .
O12 Mn1 O31 84.32(9) 2 .
O12 Mn1 O1W 90.60(9) 2 .
O12 Mn1 O2W 86.62(8) 2 .
O21 Mn1 O11 91.43(10) 7_556 .
O21 Mn1 O12 171.91(10) 7_556 2
O21 Mn1 O31 90.25(10) 7_556 .
O21 Mn1 O1W 95.47(10) 7_556 .
O21 Mn1 O2W 87.42(10) 7_556 .
O31 Mn1 O2W 90.36(7) . .
O1W Mn1 O31 90.68(8) . .
O1W Mn1 O2W 176.92(9) . .
C17 O11 Mn1 132.6(2) . .
C17 O12 Mn1 137.4(2) . 2
C12 C11 C16 119.0(3) . .
C12 C11 C17 121.2(3) . .
C16 C11 C17 119.7(3) . .
C11 C12 H12A 119.6 . .
C11 C12 C13 120.7(3) . .
C13 C12 H12A 119.6 . .
C12 C13 H13A 119.6 . .
C12 C13 C14 120.9(3) . .
C14 C13 H13A 119.6 . .
C13 C14 C24 121.4(3) . .
C15 C14 C13 117.9(3) . .
C15 C14 C24 120.7(3) . .
C14 C15 H15A 119.2 . .
C16 C15 C14 121.6(3) . .
C16 C15 H15A 119.2 . .
C11 C16 H16A 120.1 . .
C15 C16 C11 119.9(3) . .
C15 C16 H16A 120.1 . .
O11 C17 C11 115.9(3) . .
O12 C17 O11 126.2(3) . .
O12 C17 C11 117.9(3) . .
C27 O21 Mn1 156.5(3) . 7_556
C22 C21 C26 118.3(3) . .
C22 C21 C27 121.0(3) . .
C26 C21 C27 120.6(3) . .
C21 C22 H22A 119.4 . .
C21 C22 C23 121.2(3) . .
C23 C22 H22A 119.4 . .
C22 C23 H23A 119.8 . .
C24 C23 C22 120.4(3) . .
C24 C23 H23A 119.8 . .
C23 C24 C14 121.1(3) . .
C25 C24 C14 121.1(3) . .
C25 C24 C23 117.8(3) . .
C24 C25 H25A 119.4 . .
C26 C25 C24 121.2(3) . .
C26 C25 H25A 119.4 . .
C21 C26 H26A 119.5 . .
C25 C26 C21 121.0(3) . .
C25 C26 H26A 119.5 . .
O21 C27 O22 124.9(3) . .
O21 C27 C21 117.2(3) . .
O22 C27 C21 117.8(3) . .
C37 O31 Mn1 123.79(19) . .
C32 C31 C37 122.3(3) . .
C36 C31 C32 118.1(3) . .
C36 C31 C37 119.6(3) . .
C31 C32 H32A 119.8 . .
C33 C32 C31 120.4(3) . .
C33 C32 H32A 119.8 . .
C32 C33 H33A 119.2 . .
C32 C33 C34 121.6(3) . .
C34 C33 H33A 119.2 . .
C33 C34 C34 122.1(3) . 2_554
C33 C34 C35 117.4(3) . .
C35 C34 C34 120.5(3) . 2_554
C34 C35 H35A 119.2 . .
C36 C35 C34 121.5(3) . .
C36 C35 H35A 119.2 . .
C31 C36 H36A 119.5 . .
C35 C36 C31 121.0(3) . .
C35 C36 H36A 119.5 . .
O31 C37 C31 118.1(3) . .
O32 C37 O31 124.4(3) . .
O32 C37 C31 117.5(3) . .
N1 N1 C1 109.3(4) 6_565 .
N1 N1 C4 109.8(7) 6_565 .
C1 N1 C4 140.9(9) . .
C1 N2 C1 110.2(7) . 6_565
C1 N2 C5 124.7(4) 6_565 .
C1 N2 C5 124.7(4) . .
N1 C1 H1A 127.2 . .
N2 C1 N1 105.6(6) . .
N2 C1 H1A 127.2 . .
N2 C5 C6 110.3(7) . .
C7 C6 C5 110.5(9) . .
C8 C7 C6 109.4(11) . .
C7 C8 C9 110.7(15) . .
N42 N41 N42 124(7) 6_565 .
N42 N41 C41 90(3) 6_565 6_565
N42 N41 C41 90(3) . .
N42 N41 C41 125(5) 6_565 .
N42 N41 C41 125(5) . 6_565
N42 N41 C44 111(5) . .
N42 N41 C44 111(5) 6_565 .
N42 N41 C45 63(3) 6_565 .
N42 N41 C45 63(3) . .
C41 N41 C41 38(3) . 6_565
C44 N41 C41 21(2) . .
C44 N41 C41 21(2) . 6_565
C44 N41 C45 127(8) . .
C45 N41 C41 116(5) . .
C45 N41 C41 116(5) . 6_565
N41 N42 N42 28(3) . 6_565
N41 N42 C44 34(2) . .
N41 N42 C45 57.4(18) . .
N41 N42 C46 87(4) . 6_565
N42 N42 C44 57.0(19) 6_565 .
N42 N42 C46 68.0(15) 6_565 6_565
C44 N42 C46 88(3) . 6_565
C45 N42 N42 30.5(18) . 6_565
C45 N42 C44 79(3) . .
C45 N42 C46 42.1(15) . 6_565
C41 C41 N41 70.8(13) 6_565 .
C44 C41 N41 23(3) . .
C44 C41 C41 51(3) . 6_565
N41 C44 N42 35(2) . .
N41 C44 N42 35(2) . 6_565
N42 C44 N42 66(4) 6_565 .
C41 C44 N41 135(5) . .
C41 C44 N41 135(5) 6_565 .
C41 C44 N42 100(3) . .
C41 C44 N42 100(3) 6_565 6_565
C41 C44 N42 150(7) . 6_565
C41 C44 N42 150(7) 6_565 .
C41 C44 C41 79(6) . 6_565
N41 C45 N42 60.1(19) . .
N41 C45 N42 60.1(19) . 6_565
N41 C45 C47 133(4) . 6_565
N41 C45 C47 133(4) . .
N42 C45 N42 119(4) . 6_565
N42 C45 C47 91.9(19) 6_565 .
N42 C45 C47 91.9(19) . 6_565
N42 C45 C47 139(3) . .
N42 C45 C47 139(3) 6_565 6_565
C46 C45 N41 123(5) . .
C46 C45 N41 123(5) 6_565 .
C46 C45 N42 133(5) 6_565 6_565
C46 C45 N42 90(3) 6_565 .
C46 C45 N42 133(5) . .
C46 C45 N42 90(3) . 6_565
C46 C45 C46 46(4) . 6_565
C46 C45 C47 49(2) . 6_565
C46 C45 C47 10.6(18) . .
C46 C45 C47 10.6(18) 6_565 6_565
C46 C45 C47 49(2) 6_565 .
C47 C45 C47 49.6(7) . 6_565
N42 C46 C48 170(2) 6_565 .
C45 C46 N42 48(2) . 6_565
C45 C46 C48 137(3) . .
C47 C46 N42 132(3) . 6_565
C47 C46 C45 160(4) . .
C47 C46 C48 39.5(5) . .
C46 C47 C45 9.8(17) . .
C46 C47 C48 99.7(14) . .
C48 C47 C45 100.2(8) . .
C46 C48 C46 28(2) . 6_565
C47 C48 C46 40.8(11) 6_565 6_565
C47 C48 C46 68.5(15) . 6_565
C47 C48 C46 68.5(15) 6_565 .
C47 C48 C46 40.8(11) . .
C47 C48 C47 109.3(14) . 6_565
C47 C48 C49 125.3(7) . .
C47 C48 C49 125.3(7) 6_565 .
C49 C48 C46 166.1(11) . 6_565
C49 C48 C46 166.1(11) . .
Mn1 O2W Mn1 116.40(14) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 2.136(2) .
Mn1 O12 2.149(2) 2
Mn1 O21 2.123(3) 7_556
Mn1 O31 2.228(2) .
Mn1 O1W 2.185(2) .
Mn1 O2W 2.2943(18) .
O11 C17 1.256(4) .
O12 Mn1 2.149(2) 2
O12 C17 1.241(4) .
C11 C12 1.378(5) .
C11 C16 1.392(4) .
C11 C17 1.507(4) .
C12 H12A 0.9300 .
C12 C13 1.377(5) .
C13 H13A 0.9300 .
C13 C14 1.389(5) .
C14 C15 1.386(5) .
C14 C24 1.482(4) .
C15 H15A 0.9300 .
C15 C16 1.373(4) .
C16 H16A 0.9300 .
O21 Mn1 2.123(3) 7_556
O21 C27 1.235(4) .
O22 C27 1.250(4) .
C21 C22 1.378(5) .
C21 C26 1.387(5) .
C21 C27 1.505(4) .
C22 H22A 0.9300 .
C22 C23 1.386(5) .
C23 H23A 0.9300 .
C23 C24 1.397(5) .
C24 C25 1.392(5) .
C25 H25A 0.9300 .
C25 C26 1.373(5) .
C26 H26A 0.9300 .
O31 C37 1.257(4) .
O32 C37 1.250(4) .
C31 C32 1.388(4) .
C31 C36 1.388(5) .
C31 C37 1.507(4) .
C32 H32A 0.9300 .
C32 C33 1.390(4) .
C33 H33A 0.9300 .
C33 C34 1.385(5) .
C34 C34 1.489(6) 2_554
C34 C35 1.389(5) .
C35 H35A 0.9300 .
C35 C36 1.377(4) .
C36 H36A 0.9300 .
N1 N1 1.268(14) 6_565
N1 C1 1.350(9) .
N1 C4 1.411(12) .
N2 C1 1.318(6) .
N2 C1 1.318(6) 6_565
N2 C5 1.520(11) .
C1 H1A 0.9300 .
C5 C6 1.478(13) .
C6 C7 1.527(14) .
C7 C8 1.544(18) .
C8 C9 1.50(2) .
N41 N42 1.306(19) .
N41 N42 1.306(19) 6_565
N41 C41 2.25(6) 6_565
N41 C41 2.25(6) .
N41 C44 1.26(2) .
N41 C45 1.27(2) .
N42 N42 2.30(7) 6_565
N42 C44 2.12(6) .
N42 C45 1.34(6) .
N42 C46 1.81(4) 6_565
C41 C41 1.48(8) 6_565
C41 C44 1.17(5) .
C44 N42 2.12(6) 6_565
C44 C41 1.17(5) 6_565
C45 N42 1.34(6) 6_565
C45 C46 1.21(2) .
C45 C46 1.21(2) 6_565
C45 C47 2.48(3) .
C45 C47 2.48(3) 6_565
C46 N42 1.81(4) 6_565
C46 C47 1.31(3) .
C46 C48 1.978(14) .
C47 C48 1.277(11) .
C48 C46 1.978(14) 6_565
C48 C47 1.277(11) 6_565
C48 C49 1.51(2) .
O2W Mn1 2.2943(18) 2
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 29.5(6) . .
Mn1 O11 C17 C11 -150.1(2) . .
Mn1 O12 C17 O11 -48.8(5) 2 .
Mn1 O12 C17 C11 130.8(3) 2 .
Mn1 O21 C27 O22 -63.8(8) 7_556 .
Mn1 O21 C27 C21 118.2(6) 7_556 .
Mn1 O31 C37 O32 33.6(5) . .
Mn1 O31 C37 C31 -145.4(2) . .
O11 Mn1 O31 C37 35(3) . .
O11 Mn1 O2W Mn1 -51.02(8) . 2
O12 Mn1 O11 C17 -67.6(3) 2 .
O12 Mn1 O31 C37 62.0(3) 2 .
O12 Mn1 O2W Mn1 42.96(7) 2 2
C11 C12 C13 C14 0.2(6) . .
C12 C11 C16 C15 1.4(5) . .
C12 C11 C17 O11 -6.3(5) . .
C12 C11 C17 O12 174.1(3) . .
C12 C13 C14 C15 0.3(6) . .
C12 C13 C14 C24 -178.1(4) . .
C13 C14 C15 C16 0.0(6) . .
C13 C14 C24 C23 36.7(5) . .
C13 C14 C24 C25 -144.0(4) . .
C14 C15 C16 C11 -0.9(6) . .
C14 C24 C25 C26 -175.1(4) . .
C15 C14 C24 C23 -141.7(4) . .
C15 C14 C24 C25 37.6(5) . .
C16 C11 C12 C13 -1.0(6) . .
C16 C11 C17 O11 169.3(3) . .
C16 C11 C17 O12 -10.3(5) . .
C17 C11 C12 C13 174.6(4) . .
C17 C11 C16 C15 -174.3(3) . .
O21 Mn1 O11 C17 106.3(3) 7_556 .
O21 Mn1 O31 C37 -112.0(3) 7_556 .
O21 Mn1 O2W Mn1 -142.52(7) 7_556 2
C21 C22 C23 C24 -0.1(6) . .
C22 C21 C26 C25 -2.1(6) . .
C22 C21 C27 O21 -4.8(5) . .
C22 C21 C27 O22 177.0(4) . .
C22 C23 C24 C14 175.9(3) . .
C22 C23 C24 C25 -3.4(6) . .
C23 C24 C25 C26 4.2(6) . .
C24 C14 C15 C16 178.5(4) . .
C24 C25 C26 C21 -1.4(6) . .
C26 C21 C22 C23 2.9(6) . .
C26 C21 C27 O21 177.7(4) . .
C26 C21 C27 O22 -0.5(5) . .
C27 C21 C22 C23 -174.7(3) . .
C27 C21 C26 C25 175.4(3) . .
O31 Mn1 O11 C17 -40(3) . .
O31 Mn1 O2W Mn1 127.25(7) . 2
C31 C32 C33 C34 0.0(6) . .
C32 C31 C36 C35 1.6(6) . .
C32 C31 C37 O31 -7.5(5) . .
C32 C31 C37 O32 173.4(3) . .
C32 C33 C34 C34 180.0(3) . 2_554
C32 C33 C34 C35 0.1(6) . .
C33 C34 C35 C36 0.6(6) . .
C34 C34 C35 C36 -179.2(3) 2_554 .
C34 C35 C36 C31 -1.5(6) . .
C36 C31 C32 C33 -0.8(5) . .
C36 C31 C37 O31 170.6(3) . .
C36 C31 C37 O32 -8.5(5) . .
C37 C31 C32 C33 177.3(3) . .
C37 C31 C36 C35 -176.6(3) . .
N1 N1 C1 N2 0.3(5) 6_565 .
N2 C5 C6 C7 180.000(2) . .
C1 N2 C1 N1 -0.5(8) 6_565 .
C1 N2 C5 C6 -85.6(6) 6_565 .
C1 N2 C5 C6 85.6(6) . .
C4 N1 C1 N2 178.0(10) . .
C5 N2 C1 N1 -172.8(7) . .
C5 C6 C7 C8 180.000(2) . .
C6 C7 C8 C9 180.000(5) . .
N41 N42 C44 N42 23(6) . 6_565
N41 N42 C44 C41 175(10) . .
N41 N42 C44 C41 91(11) . 6_565
N41 N42 C45 N42 12(7) . 6_565
N41 N42 C45 C46 -109(8) . .
N41 N42 C45 C46 -129(6) . 6_565
N41 N42 C45 C47 -140(5) . 6_565
N41 N42 C45 C47 -122(7) . .
N41 C41 C44 N42 55(11) . 6_565
N41 C41 C44 N42 -4(8) . .
N41 C41 C44 C41 145(15) . 6_565
N41 C45 C46 N42 54(3) . 6_565
N41 C45 C46 C47 152(7) . .
N41 C45 C46 C48 -138(3) . .
N41 C45 C47 C46 -32(8) . .
N41 C45 C47 C48 -121(3) . .
N42 N41 N42 C44 -135(12) 6_565 .
N42 N41 N42 C45 -13(8) 6_565 .
N42 N41 N42 C46 -45(8) 6_565 6_565
N42 N41 C41 C41 -26(4) 6_565 6_565
N42 N41 C41 C41 -159(4) . 6_565
N42 N41 C41 C44 174(13) . .
N42 N41 C41 C44 -54(11) 6_565 .
N42 N41 C44 N42 141(10) 6_565 .
N42 N41 C44 N42 -141(10) . 6_565
N42 N41 C44 C41 135(9) 6_565 .
N42 N41 C44 C41 -7(14) . .
N42 N41 C44 C41 -135(9) . 6_565
N42 N41 C44 C41 7(14) 6_565 6_565
N42 N41 C45 N42 168(7) 6_565 .
N42 N41 C45 N42 -168(7) . 6_565
N42 N41 C45 C46 -124(5) 6_565 6_565
N42 N41 C45 C46 68(5) . 6_565
N42 N41 C45 C46 124(5) . .
N42 N41 C45 C46 -68(5) 6_565 .
N42 N41 C45 C47 -131(4) 6_565 6_565
N42 N41 C45 C47 131(4) . .
N42 N41 C45 C47 -62(5) 6_565 .
N42 N41 C45 C47 62(5) . 6_565
N42 N42 C44 N41 -23(6) 6_565 .
N42 N42 C44 C41 152(7) 6_565 .
N42 N42 C44 C41 67(9) 6_565 6_565
N42 N42 C45 N41 -12(7) 6_565 .
N42 N42 C45 C46 -122(11) 6_565 .
N42 N42 C45 C46 -141(8) 6_565 6_565
N42 N42 C45 C47 -134(11) 6_565 .
N42 N42 C45 C47 -152(7) 6_565 6_565
N42 C45 C46 N42 132(9) . 6_565
N42 C45 C46 C47 -130(10) . .
N42 C45 C46 C47 98(9) 6_565 .
N42 C45 C46 C48 168(2) 6_565 .
N42 C45 C46 C48 -60(9) . .
N42 C45 C47 C46 -82(9) 6_565 .
N42 C45 C47 C46 59(11) . .
N42 C45 C47 C48 -29(6) . .
N42 C45 C47 C48 -170(3) 6_565 .
N42 C46 C47 C45 79(9) 6_565 .
N42 C46 C47 C48 172.9(18) 6_565 .
N42 C46 C48 C46 146(11) 6_565 6_565
N42 C46 C48 C47 -33(11) 6_565 .
N42 C46 C48 C47 146(11) 6_565 6_565
N42 C46 C48 C49 -29(13) 6_565 .
C41 N41 N42 N42 133(9) . 6_565
C41 N41 N42 N42 117(10) 6_565 6_565
C41 N41 N42 C44 -2(5) . .
C41 N41 N42 C44 -18(5) 6_565 .
C41 N41 N42 C45 120(4) . .
C41 N41 N42 C45 104(6) 6_565 .
C41 N41 N42 C46 72(4) 6_565 6_565
C41 N41 N42 C46 88(2) . 6_565
C41 N41 C41 C44 -28(12) 6_565 .
C41 N41 C44 N42 -7(14) 6_565 6_565
C41 N41 C44 N42 135(9) 6_565 .
C41 N41 C44 N42 -135(9) . 6_565
C41 N41 C44 N42 7(14) . .
C41 N41 C44 C41 -128(21) . 6_565
C41 N41 C44 C41 128(21) 6_565 .
C41 N41 C45 N42 118(5) . 6_565
C41 N41 C45 N42 -75(3) . .
C41 N41 C45 N42 -118(5) 6_565 .
C41 N41 C45 N42 75(3) 6_565 6_565
C41 N41 C45 C46 49(3) . .
C41 N41 C45 C46 7(5) 6_565 .
C41 N41 C45 C46 -49(3) 6_565 6_565
C41 N41 C45 C46 -7(5) . 6_565
C41 N41 C45 C47 13(4) 6_565 .
C41 N41 C45 C47 56(2) . .
C41 N41 C45 C47 -13(4) . 6_565
C41 N41 C45 C47 -56(2) 6_565 6_565
C41 C41 C44 N41 -145(15) 6_565 .
C41 C41 C44 N42 -149(7) 6_565 .
C41 C41 C44 N42 -91(10) 6_565 6_565
C44 N41 N42 N42 135(12) . 6_565
C44 N41 N42 C45 122(8) . .
C44 N41 N42 C46 91(6) . 6_565
C44 N41 C41 C41 28(12) . 6_565
C44 N41 C45 N42 96(4) . 6_565
C44 N41 C45 N42 -96(4) . .
C44 N41 C45 C46 28(3) . .
C44 N41 C45 C46 -28(3) . 6_565
C44 N41 C45 C47 -35(3) . 6_565
C44 N41 C45 C47 35(3) . .
C44 N42 C45 N41 29(4) . .
C44 N42 C45 N42 41(7) . 6_565
C44 N42 C45 C46 -81(6) . .
C44 N42 C45 C46 -100(4) . 6_565
C44 N42 C45 C47 -93(5) . .
C44 N42 C45 C47 -111(2) . 6_565
C45 N41 N42 N42 13(8) . 6_565
C45 N41 N42 C44 -122(8) . .
C45 N41 N42 C46 -31(3) . 6_565
C45 N41 C41 C41 -100(2) . 6_565
C45 N41 C41 C44 -127(12) . .
C45 N41 C44 N42 71(5) . .
C45 N41 C44 N42 -71(5) . 6_565
C45 N41 C44 C41 64(11) . .
C45 N41 C44 C41 -64(11) . 6_565
C45 N42 C44 N41 -47(6) . .
C45 N42 C44 N42 -23(3) . 6_565
C45 N42 C44 C41 44(10) . 6_565
C45 N42 C44 C41 129(6) . .
C45 C46 C47 C48 93(9) . .
C45 C46 C48 C46 30(5) . 6_565
C45 C46 C48 C47 -149(5) . .
C45 C46 C48 C47 30(5) . 6_565
C45 C46 C48 C49 -145(7) . .
C45 C47 C48 C46 9.5(16) . 6_565
C45 C47 C48 C46 10.0(17) . .
C45 C47 C48 C47 8.6(18) . 6_565
C45 C47 C48 C49 -169(2) . .
C46 N42 C44 N41 -88(7) 6_565 .
C46 N42 C44 N42 -65(2) 6_565 6_565
C46 N42 C44 C41 87(6) 6_565 .
C46 N42 C44 C41 3(10) 6_565 6_565
C46 N42 C45 N41 129(6) 6_565 .
C46 N42 C45 N42 141(8) 6_565 6_565
C46 N42 C45 C46 20(3) 6_565 .
C46 N42 C45 C47 -10.5(18) 6_565 6_565
C46 N42 C45 C47 7(3) 6_565 .
C46 C45 C46 N42 160(4) 6_565 6_565
C46 C45 C46 C47 -102(9) 6_565 .
C46 C45 C46 C48 -32(5) 6_565 .
C46 C45 C47 C46 69(10) 6_565 .
C46 C45 C47 C48 -88(9) . .
C46 C45 C47 C48 -19(3) 6_565 .
C46 C47 C48 C46 -0.4(4) . 6_565
C46 C47 C48 C47 -1.4(13) . 6_565
C46 C47 C48 C49 -178.8(14) . .
C47 C45 C46 N42 -98(9) . 6_565
C47 C45 C46 N42 174(2) 6_565 6_565
C47 C45 C46 C47 -88(8) 6_565 .
C47 C45 C46 C48 70(8) . .
C47 C45 C46 C48 -18(3) 6_565 .
C47 C45 C47 C46 83(9) 6_565 .
C47 C45 C47 C48 -5.4(11) 6_565 .
C47 C46 C48 C46 179.2(8) . 6_565
C47 C46 C48 C47 178.6(13) . 6_565
C47 C46 C48 C49 4(5) . .
C48 C46 C47 C45 -93(9) . .
O1W Mn1 O11 C17 -158.2(3) . .
O1W Mn1 O31 C37 152.6(3) . .
O1W Mn1 O2W Mn1 17.4(12) . 2
O2W Mn1 O11 C17 18.9(3) . .
O2W Mn1 O31 C37 -24.5(3) . .
