#------------------------------------------------------------------------------
#$Date: 2017-08-09 05:03:23 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/88/7228876.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_7228876
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 H60 Mn4 O30), C7 H7 N3, C6 H8 N3'
_chemical_formula_sum            'C55 H45 Mn2 N6 O15'
_chemical_formula_weight         1139.85
_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.cc1p9mk5
_audit_creation_date             2017-06-20
_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                 118.757(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1886(10)
_cell_length_b                   21.2528(9)
_cell_length_c                   16.2865(7)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4830
_cell_measurement_theta_min      3.4880
_cell_volume                     5519.2(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0509
_diffrn_reflns_av_unetI/netI     0.0398
_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            26303
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.09
_diffrn_source                   'rotating-anode generator'
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1521P)²+11.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                3790
_reflns_number_total             4974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01216k2.cif
_cod_data_source_block           12
_cod_database_code               7228876
_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, All O(H,H) groups
2. Restrained distances
 C46-C47
 1.5 with sigma of 0.02
3. Rigid bond restraints
 N1, C1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 N1, C4
 with sigma for 1-2 distances of 0.006 and sigma for 1-3 distances of 0.003
 N41, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 N42, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C45, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 C46, C47
 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 0.01 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N41) \\sim Ueq, Uanis(N42) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
5. Others
 Fixed Sof: H6a(0.5) H6b(0.5) H7a(0.5) H7b(0.5) H7c(0.5) H45a(0.5) H45b(0.5)
 H46a(0.5) H46b(0.5)
6.a Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2W)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,H46b)
6.c 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), C1(H1), C41(H41)
6.d Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c)
;
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.112256(12) 0.239964(13) 0.014334(13) 0.02842(7) Uani 1 1 d . . .
O11 O -0.11049(6) 0.18759(7) -0.12527(7) 0.0443(4) Uani 1 1 d . . .
O12 O 0.02242(6) 0.18084(7) -0.09492(7) 0.0436(4) Uani 1 1 d . . .
C11 C -0.08462(9) 0.16741(8) -0.25093(10) 0.0314(5) Uani 1 1 d . . .
C12 C -0.16947(10) 0.15901(11) -0.31278(11) 0.0445(6) Uani 1 1 d . . .
H12 H -0.2078 0.1578 -0.2904 0.053 Uiso 1 1 calc R . .
C13 C -0.19674(10) 0.15245(12) -0.40730(11) 0.0493(6) Uani 1 1 d . . .
H13 H -0.2535 0.1462 -0.4479 0.059 Uiso 1 1 calc R . .
C14 C -0.14177(9) 0.15490(9) -0.44290(10) 0.0370(5) Uani 1 1 d . . .
C15 C -0.05685(10) 0.16172(11) -0.38008(11) 0.0463(6) Uani 1 1 d . . .
H15 H -0.0183 0.1623 -0.4022 0.056 Uiso 1 1 calc R . .
C16 C -0.02921(9) 0.16767(10) -0.28572(10) 0.0410(5) Uani 1 1 d . . .
H16 H 0.0279 0.1719 -0.2448 0.049 Uiso 1 1 calc R . .
C17 C -0.05557(9) 0.17942(8) -0.14890(10) 0.0332(5) Uani 1 1 d . . .
O21 O -0.30773(8) 0.19130(7) -0.88968(8) 0.0523(4) Uani 1 1 d . . .
O22 O -0.19744(7) 0.13433(9) -0.86466(8) 0.0646(5) Uani 1 1 d . . .
C21 C -0.22122(9) 0.15573(9) -0.73674(10) 0.0367(5) Uani 1 1 d . . .
C22 C -0.26771(10) 0.18579(9) -0.70258(11) 0.0379(5) Uani 1 1 d . . .
H22 H -0.3161 0.2073 -0.7436 0.045 Uiso 1 1 calc R . .
C23 C -0.24355(10) 0.18460(9) -0.60754(11) 0.0390(5) Uani 1 1 d . . .
H23 H -0.2755 0.2055 -0.5855 0.047 Uiso 1 1 calc R . .
C24 C -0.17142(9) 0.15198(10) -0.54521(10) 0.0381(5) Uani 1 1 d . . .
C25 C -0.12783(9) 0.11842(11) -0.58154(11) 0.0467(6) Uani 1 1 d . . .
H25 H -0.0815 0.0945 -0.5415 0.056 Uiso 1 1 calc R . .
C26 C -0.15204(10) 0.12010(11) -0.67550(11) 0.0483(6) Uani 1 1 d . . .
H26 H -0.1221 0.0973 -0.6984 0.058 Uiso 1 1 calc R . .
C27 C -0.24352(9) 0.16135(10) -0.83838(10) 0.0396(5) Uani 1 1 d . . .
O31 O 0.11089(6) 0.29384(7) -0.10359(7) 0.0405(4) Uani 1 1 d . . .
O32 O -0.01015(7) 0.34460(7) -0.15499(7) 0.0527(4) Uani 1 1 d . . .
C31 C 0.03603(9) 0.32161(9) -0.26523(10) 0.0371(5) Uani 1 1 d . . .
C32 C 0.09735(9) 0.30088(10) -0.28509(10) 0.0429(6) Uani 1 1 d . . .
H32 H 0.1484 0.2871 -0.2368 0.051 Uiso 1 1 calc R . .
C33 C 0.08375(9) 0.30039(11) -0.37657(11) 0.0473(6) Uani 1 1 d . . .
H33 H 0.1267 0.2873 -0.3882 0.057 Uiso 1 1 calc R . .
C34 C 0.00790(9) 0.31886(11) -0.45109(10) 0.0425(6) Uani 1 1 d . . .
C35 C -0.05349(9) 0.34027(12) -0.42927(11) 0.0500(6) Uani 1 1 d . . .
H35 H -0.1048 0.3539 -0.4773 0.060 Uiso 1 1 calc R . .
C36 C -0.03956(10) 0.34161(11) -0.33868(10) 0.0469(6) Uani 1 1 d . . .
H36 H -0.0815 0.3562 -0.3264 0.056 Uiso 1 1 calc R . .
C37 C 0.04640(9) 0.32022(9) -0.16746(10) 0.0364(5) Uani 1 1 d . . .
N1 N 0.12452(14) 0.46978(16) 0.03898(16) 0.1197(10) Uani 1 1 d U . .
N2 N 0.10414(15) 0.5000 0.15178(19) 0.0621(9) Uani 1 2 d S . .
C1 C 0.11134(15) 0.44931(14) 0.10747(19) 0.0810(8) Uani 1 1 d U . .
H1 H 0.1077 0.4075 0.1221 0.097 Uiso 1 1 calc R . .
C4 C 0.1409(3) 0.4474(3) -0.0307(3) 0.193(2) Uani 1 1 d U . .
C5 C 0.0953(2) 0.5000 0.2365(3) 0.0882(15) Uani 1 2 d S . .
C6 C 0.1813(3) 0.5000 0.3237(3) 0.0953(17) Uani 1 2 d S . .
H6A H 0.2123 0.4631 0.3227 0.114 Uiso 0.50 1 calc PR . .
H6B H 0.2123 0.5369 0.3227 0.114 Uiso 0.50 1 calc PR . .
C7 C 0.1751(3) 0.5000 0.4152(3) 0.128(2) Uani 1 2 d S . .
H7A H 0.1204 0.5140 0.4020 0.192 Uiso 0.50 1 calc PR A -1
H7B H 0.2167 0.5279 0.4598 0.192 Uiso 0.50 1 calc PR A -1
H7C H 0.1845 0.4582 0.4405 0.192 Uiso 0.50 1 calc PR A -1
N41 N 0.3477(2) -0.5340(3) 0.9244(3) 0.223(2) Uani 1 1 d U . .
N42 N 0.4026(5) -0.5000 1.0821(6) 0.235(2) Uani 1 2 d SU . .
C41 C 0.3890(4) -0.5461(4) 1.0123(4) 0.235(3) Uani 1 1 d U . .
H41 H 0.4109 -0.5863 1.0313 0.282 Uiso 1 1 calc R . .
C44 C 0.2843(8) -0.5000 0.8345(8) 0.294(3) Uani 1 2 d SU . .
H44A H 0.2944 -0.5000 0.7812 0.353 Uiso 1 2 calc SR . .
H44B H 0.2257 -0.5000 0.8193 0.353 Uiso 1 2 calc SR . .
C45 C 0.3739(7) -0.5000 1.1602(7) 0.279(3) Uani 1 2 d SU . .
H45A H 0.3445 -0.5378 1.1616 0.335 Uiso 0.50 1 calc PR . .
H45B H 0.3445 -0.4622 1.1616 0.335 Uiso 0.50 1 calc PR . .
C46 C 0.4747(8) -0.5000 1.2346(5) 0.329(3) Uani 1 2 d SDU . .
H46A H 0.4975 -0.5365 1.2188 0.395 Uiso 0.50 1 calc PR . .
H46B H 0.4975 -0.4635 1.2188 0.395 Uiso 0.50 1 calc PR . .
C47 C 0.5160(8) -0.5000 1.3448(5) 0.3111(18) Uani 1 2 d SDU . .
O1W O 0.21518(6) 0.18238(6) 0.02418(7) 0.0374(3) Uani 1 1 d . . .
H1WA H 0.2616 0.2013 0.0573 0.056 Uiso 1 1 d R . .
H1WB H 0.2089 0.1761 -0.0305 0.056 Uiso 1 1 d R . .
O2W O 0.0000 0.29698(8) 0.0000 0.0320(4) Uani 1 2 d S . .
H2W H 0.0079 0.3228 0.0424 0.057(6) Uiso 1 1 d 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'
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 94.64(5) 2 .
O11 Mn1 O21 91.13(5) 2 8_556
O11 Mn1 O31 178.60(4) 2 .
O11 Mn1 O1W 90.41(5) 2 .
O11 Mn1 O2W 89.22(4) 2 .
O12 Mn1 O31 84.14(5) . .
O12 Mn1 O1W 90.95(5) . .
O12 Mn1 O2W 86.53(4) . .
O21 Mn1 O12 172.29(5) 8_556 .
O21 Mn1 O31 90.03(5) 8_556 .
O21 Mn1 O1W 94.13(5) 8_556 .
O21 Mn1 O2W 88.43(5) 8_556 .
O31 Mn1 O2W 90.03(4) . .
O1W Mn1 O31 90.28(5) . .
O1W Mn1 O2W 177.42(4) . .
C17 O11 Mn1 132.53(10) . 2
C17 O12 Mn1 138.11(13) . .
C12 C11 C17 120.00(16) . .
C16 C11 C12 118.73(15) . .
C16 C11 C17 121.19(12) . .
C11 C12 H12 120.0 . .
C13 C12 C11 119.98(18) . .
C13 C12 H12 120.0 . .
C12 C13 H13 119.3 . .
C14 C13 C12 121.49(14) . .
C14 C13 H13 119.3 . .
C13 C14 C15 117.95(15) . .
C13 C14 C24 121.69(13) . .
C15 C14 C24 120.35(17) . .
C14 C15 H15 119.6 . .
C16 C15 C14 120.79(18) . .
C16 C15 H15 119.6 . .
C11 C16 C15 120.99(13) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
O11 C17 O12 125.69(14) . .
O11 C17 C11 117.28(12) . .
O12 C17 C11 117.03(16) . .
C27 O21 Mn1 160.38(15) . 8_454
C22 C21 C26 118.85(16) . .
C22 C21 C27 121.02(14) . .
C26 C21 C27 120.13(17) . .
C21 C22 H22 119.5 . .
C21 C22 C23 121.06(14) . .
C23 C22 H22 119.5 . .
C22 C23 H23 120.0 . .
C22 C23 C24 120.08(18) . .
C24 C23 H23 120.0 . .
C23 C24 C14 120.12(17) . .
C25 C24 C14 121.63(14) . .
C25 C24 C23 118.24(15) . .
C24 C25 H25 119.4 . .
C26 C25 C24 121.14(16) . .
C26 C25 H25 119.4 . .
C21 C26 H26 119.8 . .
C25 C26 C21 120.40(19) . .
C25 C26 H26 119.8 . .
O21 C27 O22 125.21(16) . .
O21 C27 C21 116.77(17) . .
O22 C27 C21 117.99(14) . .
C37 O31 Mn1 123.97(12) . .
C32 C31 C36 118.40(16) . .
C32 C31 C37 122.53(13) . .
C36 C31 C37 118.99(16) . .
C31 C32 H32 119.7 . .
C31 C32 C33 120.61(14) . .
C33 C32 H32 119.7 . .
C32 C33 H33 119.1 . .
C32 C33 C34 121.76(18) . .
C34 C33 H33 119.1 . .
C33 C34 C34 122.7(2) . 2_554
C33 C34 C35 116.69(16) . .
C35 C34 C34 120.57(15) . 2_554
C34 C35 H35 119.3 . .
C36 C35 C34 121.48(14) . .
C36 C35 H35 119.3 . .
C31 C36 H36 119.5 . .
C35 C36 C31 121.01(18) . .
C35 C36 H36 119.5 . .
O31 C37 C31 118.14(16) . .
O32 C37 O31 124.01(16) . .
O32 C37 C31 117.84(13) . .
N1 N1 C1 109.21(19) 6_565 .
N1 N1 C4 110.1(3) 6_565 .
C1 N1 C4 140.7(4) . .
C1 N2 C1 107.3(4) 6_565 .
C1 N2 C5 126.30(18) 6_565 .
C1 N2 C5 126.30(18) . .
N1 C1 N2 107.1(3) . .
N1 C1 H1 126.4 . .
N2 C1 H1 126.4 . .
N2 C5 C6 110.4(4) . .
C5 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C7 C6 C5 112.3(4) . .
C7 C6 H6A 109.1 . .
C7 C6 H6B 109.1 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
N41 N41 C44 62.0(3) 6_545 .
C41 N41 N41 101.6(4) . 6_545
C41 N41 C44 157.4(8) . .
C41 N42 C41 86.6(8) . 6_545
C41 N42 C45 129.6(5) . .
C41 N42 C45 129.6(5) 6_545 .
N41 C41 N42 122.3(7) . .
N41 C41 H41 118.9 . .
N42 C41 H41 118.9 . .
N41 C44 N41 56.0(5) 6_545 .
N41 C44 H44A 118.2 6_545 .
N41 C44 H44A 118.2 . .
N41 C44 H44B 118.2 6_545 .
N41 C44 H44B 118.2 . .
H44A C44 H44B 115.4 . .
N42 C45 H45A 114.5 . .
N42 C45 H45B 114.5 . .
N42 C45 C46 84.8(8) . .
H45A C45 H45B 111.6 . .
C46 C45 H45A 114.5 . .
C46 C45 H45B 114.5 . .
C45 C46 H46A 105.8 . .
C45 C46 H46B 105.8 . .
H46A C46 H46B 106.2 . .
C47 C46 C45 126.2(12) . .
C47 C46 H46A 105.8 . .
C47 C46 H46B 105.8 . .
Mn1 O1W H1WA 109.6 . .
Mn1 O1W H1WB 109.4 . .
H1WA O1W H1WB 109.3 . .
Mn1 O2W Mn1 116.03(8) . 2
Mn1 O2W H2W 102.8 2 .
Mn1 O2W H2W 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O11 2.1356(13) 2
Mn1 O12 2.1488(11) .
Mn1 O21 2.1230(13) 8_556
Mn1 O31 2.2258(13) .
Mn1 O1W 2.1770(12) .
Mn1 O2W 2.2876(10) .
O11 Mn1 2.1356(13) 2
O11 C17 1.243(2) .
O12 C17 1.2595(16) .
C11 C12 1.3902(19) .
C11 C16 1.373(3) .
C11 C17 1.504(2) .
C12 H12 0.9300 .
C12 C13 1.379(2) .
C13 H13 0.9300 .
C13 C14 1.377(3) .
C14 C15 1.390(2) .
C14 C24 1.485(2) .
C15 H15 0.9300 .
C15 C16 1.374(2) .
C16 H16 0.9300 .
O21 Mn1 2.1230(13) 8_454
O21 C27 1.236(2) .
O22 C27 1.249(3) .
C21 C22 1.373(3) .
C21 C26 1.394(2) .
C21 C27 1.508(2) .
C22 H22 0.9300 .
C22 C23 1.391(2) .
C23 H23 0.9300 .
C23 C24 1.397(2) .
C24 C25 1.392(3) .
C25 H25 0.9300 .
C25 C26 1.374(2) .
C26 H26 0.9300 .
O31 C37 1.2643(17) .
O32 C37 1.252(2) .
C31 C32 1.375(3) .
C31 C36 1.385(2) .
C31 C37 1.511(2) .
C32 H32 0.9300 .
C32 C33 1.388(2) .
C33 H33 0.9300 .
C33 C34 1.385(2) .
C34 C34 1.477(3) 2_554
C34 C35 1.401(3) .
C35 H35 0.9300 .
C35 C36 1.372(3) .
C36 H36 0.9300 .
N1 N1 1.284(7) 6_565
N1 C1 1.322(4) .
N1 C4 1.389(6) .
N2 C1 1.338(4) .
N2 C1 1.338(4) 6_565
N2 C5 1.464(6) .
C1 H1 0.9300 .
C5 C6 1.525(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.547(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
N41 N41 1.447(12) 6_545
N41 C41 1.282(7) .
N41 C44 1.541(10) .
N42 C41 1.429(10) 6_545
N42 C41 1.429(10) .
N42 C45 1.591(16) .
C41 H41 0.9300 .
C44 N41 1.541(10) 6_545
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.642(15) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C47 1.578(10) .
O1W H1WA 0.8523 .
O1W H1WB 0.8524 .
O2W Mn1 2.2876(10) 2
O2W H2W 0.8387 .
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 28.3(3) 2 .
Mn1 O11 C17 C11 -151.10(12) 2 .
Mn1 O12 C17 O11 -47.2(3) . .
Mn1 O12 C17 C11 132.14(16) . .
Mn1 O21 C27 O22 -58.4(5) 8_454 .
Mn1 O21 C27 C21 123.6(4) 8_454 .
Mn1 O31 C37 O32 33.9(3) . .
Mn1 O31 C37 C31 -145.10(13) . .
O11 Mn1 O12 C17 94.10(18) 2 .
O11 Mn1 O31 C37 32(2) 2 .
O11 Mn1 O2W Mn1 -51.46(3) 2 2
O12 Mn1 O31 C37 61.01(14) . .
O12 Mn1 O2W Mn1 43.23(4) . 2
C11 C12 C13 C14 -0.9(3) . .
C12 C11 C16 C15 2.0(3) . .
C12 C11 C17 O11 -7.0(3) . .
C12 C11 C17 O12 173.60(18) . .
C12 C13 C14 C15 2.5(3) . .
C12 C13 C14 C24 -176.0(2) . .
C13 C14 C15 C16 -1.9(3) . .
C13 C14 C24 C23 40.8(3) . .
C13 C14 C24 C25 -140.8(2) . .
C14 C15 C16 C11 -0.4(3) . .
C14 C24 C25 C26 -174.77(19) . .
C15 C14 C24 C23 -137.7(2) . .
C15 C14 C24 C25 40.7(3) . .
C16 C11 C12 C13 -1.3(3) . .
C16 C11 C17 O11 169.69(18) . .
C16 C11 C17 O12 -9.7(3) . .
C17 C11 C12 C13 175.40(19) . .
C17 C11 C16 C15 -174.71(19) . .
O21 Mn1 O12 C17 -44.1(5) 8_556 .
O21 Mn1 O31 C37 -113.93(14) 8_556 .
O21 Mn1 O2W Mn1 -142.61(4) 8_556 2
C21 C22 C23 C24 -0.6(3) . .
C22 C21 C26 C25 -4.1(3) . .
C22 C21 C27 O21 -3.8(3) . .
C22 C21 C27 O22 178.05(18) . .
C22 C23 C24 C14 175.08(17) . .
C22 C23 C24 C25 -3.4(3) . .
C23 C24 C25 C26 3.7(3) . .
C24 C14 C15 C16 176.7(2) . .
C24 C25 C26 C21 0.0(3) . .
C26 C21 C22 C23 4.4(3) . .
C26 C21 C27 O21 176.84(19) . .
C26 C21 C27 O22 -1.4(3) . .
C27 C21 C22 C23 -175.05(17) . .
C27 C21 C26 C25 175.34(19) . .
O31 Mn1 O12 C17 -85.23(18) . .
O31 Mn1 O2W Mn1 127.36(3) . 2
C31 C32 C33 C34 -1.8(3) . .
C32 C31 C36 C35 0.6(3) . .
C32 C31 C37 O31 -6.4(3) . .
C32 C31 C37 O32 174.55(19) . .
C32 C33 C34 C34 179.85(16) . 2_554
C32 C33 C34 C35 2.3(3) . .
C33 C34 C35 C36 -1.3(3) . .
C34 C34 C35 C36 -178.94(17) 2_554 .
C34 C35 C36 C31 -0.1(4) . .
C36 C31 C32 C33 0.3(3) . .
C36 C31 C37 O31 170.36(19) . .
C36 C31 C37 O32 -8.7(3) . .
C37 C31 C32 C33 177.10(19) . .
C37 C31 C36 C35 -176.3(2) . .
N1 N1 C1 N2 -0.8(2) 6_565 .
N2 C5 C6 C7 180.0 . .
C1 N2 C1 N1 1.4(3) 6_565 .
C1 N2 C5 C6 87.9(2) . .
C1 N2 C5 C6 -87.9(2) 6_565 .
C4 N1 C1 N2 176.3(4) . .
C5 N2 C1 N1 -175.2(2) . .
N41 N41 C41 N42 16.8(8) 6_545 .
N42 C45 C46 C47 180.000(6) . .
C41 N41 C44 N41 46(2) . 6_545
C41 N42 C41 N41 -22.8(10) 6_545 .
C41 N42 C45 C46 -117.0(6) 6_545 .
C41 N42 C45 C46 117.0(6) . .
C44 N41 C41 N42 -24(2) . .
C45 N42 C41 N41 118.5(8) . .
O1W Mn1 O12 C17 -175.42(18) . .
O1W Mn1 O31 C37 151.94(14) . .
O1W Mn1 O2W Mn1 30.3(9) . 2
O2W Mn1 O12 C17 5.16(18) . .
O2W Mn1 O31 C37 -25.49(14) . .
