#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/92/2229237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229237
loop_
_publ_author_name
'Mu, Xiao-Long'
_publ_section_title
;
 catena-Poly[[[aquachloridomanganese(II)]-bis[μ-1,1'-(oxydi-p-phenylene)di-1H-imidazole-κ²N³:N^3'^]]
 chloride dimethylformamide monosolvate monohydrate]
;
_journal_coeditor_code           SU2233
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m166
_journal_page_last               m167
_journal_paper_doi               10.1107/S1600536810054383
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn Cl (C18 H14 N4 O)2 (H2 O)] Cl, C3 H7 N O, H2 O'
_chemical_formula_moiety         'C39 H39 Cl2 Mn N9 O5'
_chemical_formula_sum            'C39 H39 Cl2 Mn N9 O5'
_chemical_formula_weight         839.63
_chemical_name_systematic
;
catena-Poly[[[aquachloridomanganese(II)]-bis[μ-1,1'-(oxydi-p-
phenylene)di-1H-imidazole-κ²N³:N^3'^]] chloride
dimethylformamide monosolvate monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.801(2)
_cell_angle_beta                 69.388(2)
_cell_angle_gamma                85.582(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6167(14)
_cell_length_b                   12.6183(14)
_cell_length_c                   13.5274(15)
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.29
_cell_volume                     1944.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7427
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0483
_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)+(0.0723P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                5475
_reflns_number_total             7427
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2233.cif
_cod_data_source_block           I
_cod_database_code               2229237
_cod_database_fobs_code          2229237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Mn Mn1 0.77799(3) 0.67916(3) 0.73266(3) 0.04410(10) Uani . . 1.000
Cl Cl1 0.96491(6) 0.77037(6) 0.59685(5) 0.0610(2) Uani . . 1.000
O O1 0.8288(2) -0.10963(14) 0.97544(16) 0.0760(8) Uani . . 1.000
O O2 0.67208(19) 1.45186(14) 0.49834(14) 0.0688(7) Uani . . 1.000
O O3 0.60727(16) 0.60189(14) 0.84342(14) 0.0557(6) Uani . . 1.000
N N1 0.83399(18) 1.64559(16) -0.12340(16) 0.0505(7) Uani . . 1.000
N N2 0.83490(17) 1.59740(15) 0.04514(15) 0.0465(7) Uani . . 1.000
N N3 0.65781(17) 1.01475(15) 0.72708(16) 0.0456(6) Uani . . 1.000
N N4 0.69914(18) 0.83954(15) 0.76500(16) 0.0519(7) Uani . . 1.000
N N5 0.83206(16) 0.50934(15) 0.71176(15) 0.0465(7) Uani . . 1.000
N N6 0.85574(16) 0.33001(15) 0.74462(15) 0.0416(6) Uani . . 1.000
N N7 0.71164(18) -0.29343(16) 1.59221(16) 0.0496(7) Uani . . 1.000
N N8 0.69930(17) -0.24606(16) 1.42776(16) 0.0467(7) Uani . . 1.000
C C1 0.9383(2) 1.6657(2) -0.1235(2) 0.0624(10) Uani . . 1.000
C C2 0.7740(2) 1.6045(2) -0.0203(2) 0.0544(9) Uani . . 1.000
C C3 0.9399(2) 1.6361(3) -0.0219(2) 0.0669(11) Uani . . 1.000
C C4 0.6801(2) 1.5476(2) 0.2179(2) 0.0559(9) Uani . . 1.000
C C5 0.7940(2) 1.55776(18) 0.16115(19) 0.0465(8) Uani . . 1.000
C C6 0.8683(3) 1.5293(3) 0.2169(2) 0.0676(11) Uani . . 1.000
C C7 0.8280(3) 1.4919(3) 0.3293(2) 0.0731(11) Uani . . 1.000
C C8 0.7149(3) 1.48293(19) 0.3842(2) 0.0549(9) Uani . . 1.000
C C9 0.6396(3) 1.5097(2) 0.3302(2) 0.0589(9) Uani . . 1.000
C C10 0.6700(2) 1.34167(18) 0.54990(19) 0.0469(8) Uani . . 1.000
C C11 0.6346(2) 1.31692(19) 0.66134(19) 0.0445(8) Uani . . 1.000
C C12 0.6999(2) 1.2599(2) 0.4957(2) 0.0577(9) Uani . . 1.000
C C13 0.6945(2) 1.1517(2) 0.5548(2) 0.0571(9) Uani . . 1.000
C C14 0.63090(19) 1.20996(18) 0.72022(19) 0.0425(7) Uani . . 1.000
C C15 0.66031(19) 1.12626(18) 0.66690(19) 0.0423(7) Uani . . 1.000
C C16 0.5957(2) 0.9700(2) 0.8342(2) 0.0620(9) Uani . . 1.000
C C17 0.6216(3) 0.8632(2) 0.8561(2) 0.0636(10) Uani . . 1.000
C C18 0.7187(2) 0.93270(19) 0.6901(2) 0.0509(8) Uani . . 1.000
C C19 0.8186(2) 0.41719(19) 0.78742(19) 0.0456(8) Uani . . 1.000
C C20 0.8798(2) 0.4799(2) 0.6154(2) 0.0519(8) Uani . . 1.000
C C21 0.8948(2) 0.3713(2) 0.6331(2) 0.0536(9) Uani . . 1.000
C C22 0.84856(19) 0.21715(18) 0.80412(19) 0.0432(8) Uani . . 1.000
C C23 0.7961(3) 0.1899(2) 0.9157(2) 0.0779(12) Uani . . 1.000
C C24 0.7895(3) 0.0817(2) 0.9744(2) 0.0825(12) Uani . . 1.000
C C25 0.8900(2) 0.13555(19) 0.7517(2) 0.0462(8) Uani . . 1.000
C C26 0.8822(2) 0.0267(2) 0.8120(2) 0.0497(8) Uani . . 1.000
C C27 0.8334(2) 0.0012(2) 0.9223(2) 0.0541(9) Uani . . 1.000
C C28 0.7946(3) -0.1378(2) 1.0886(2) 0.0593(10) Uani . . 1.000
C C29 0.8731(3) -0.1478(4) 1.1373(3) 0.1008(16) Uani . . 1.000
C C30 0.6857(3) -0.1647(3) 1.1507(3) 0.0754(12) Uani . . 1.000
C C31 0.6537(3) -0.1984(3) 1.2625(3) 0.0693(11) Uani . . 1.000
C C32 0.8403(3) -0.1825(4) 1.2488(3) 0.1027(16) Uani . . 1.000
C C33 0.7314(2) -0.20775(19) 1.3121(2) 0.0476(8) Uani . . 1.000
C C34 0.5980(2) -0.2919(3) 1.5001(3) 0.0744(13) Uani . . 1.000
C C35 0.7643(2) -0.2506(2) 1.4885(2) 0.0555(9) Uani . . 1.000
C C36 0.6072(2) -0.3191(3) 1.5991(2) 0.0682(10) Uani . . 1.000
O O4 0.7709(4) 0.3324(4) 0.0926(4) 0.168(2) Uani . . 1.000
N N9 0.6951(4) 0.1770(4) 0.2291(4) 0.1182(19) Uani . . 1.000
C C37 0.8015(5) 0.1377(5) 0.2378(5) 0.170(4) Uani . . 1.000
C C38 0.5998(6) 0.1098(5) 0.3003(5) 0.170(3) Uani . . 1.000
C C39 0.6847(6) 0.2690(5) 0.1628(5) 0.142(3) Uani . . 1.000
O O5 0.0859(3) 1.0060(3) 0.5680(3) 0.1261(14) Uani . . 1.000
Cl Cl2 0.53260(6) 0.35717(5) 0.92795(5) 0.0602(2) Uani . . 1.000
H H1 0.99960 1.69570 -0.18530 0.0750 Uiso calc R 1.000
H H2 0.69830 1.58280 0.00450 0.0650 Uiso calc R 1.000
H H3 1.00170 1.64100 -0.00090 0.0800 Uiso calc R 1.000
H H3A 0.563(2) 0.622(2) 0.8997(19) 0.0840 Uiso . . 1.000
H H3B 0.598(3) 0.5332(15) 0.853(2) 0.0840 Uiso . . 1.000
H H4 0.62940 1.56650 0.18050 0.0670 Uiso calc R 1.000
H H6 0.94590 1.53510 0.17900 0.0810 Uiso calc R 1.000
H H7 0.87840 1.47300 0.36710 0.0880 Uiso calc R 1.000
H H9 0.56210 1.50250 0.36840 0.0710 Uiso calc R 1.000
H H11 0.61310 1.37280 0.69730 0.0530 Uiso calc R 1.000
H H12 0.72360 1.27710 0.42000 0.0690 Uiso calc R 1.000
H H13 0.71400 1.09580 0.51870 0.0690 Uiso calc R 1.000
H H14 0.60870 1.19350 0.79590 0.0510 Uiso calc R 1.000
H H16 0.54520 1.00650 0.88260 0.0740 Uiso calc R 1.000
H H17 0.59120 0.81280 0.92320 0.0760 Uiso calc R 1.000
H H18 0.76920 0.94090 0.61910 0.0610 Uiso calc R 1.000
H H19 0.78720 0.41230 0.86190 0.0550 Uiso calc R 1.000
H H20 0.89910 0.52870 0.54670 0.0620 Uiso calc R 1.000
H H21 0.92550 0.33170 0.58070 0.0640 Uiso calc R 1.000
H H23 0.76510 0.24460 0.95170 0.0940 Uiso calc R 1.000
H H24 0.75490 0.06380 1.04990 0.0990 Uiso calc R 1.000
H H25 0.92330 0.15280 0.67610 0.0550 Uiso calc R 1.000
H H26 0.91060 -0.02870 0.77650 0.0600 Uiso calc R 1.000
H H29 0.94890 -0.13140 1.09540 0.1210 Uiso calc R 1.000
H H30 0.63170 -0.16050 1.11760 0.0910 Uiso calc R 1.000
H H31 0.57800 -0.21480 1.30440 0.0830 Uiso calc R 1.000
H H32 0.89470 -0.18870 1.28170 0.1240 Uiso calc R 1.000
H H34 0.53450 -0.30220 1.48370 0.0890 Uiso calc R 1.000
H H35 0.83920 -0.22590 1.45970 0.0670 Uiso calc R 1.000
H H36 0.54970 -0.35110 1.66360 0.0820 Uiso calc R 1.000
H H37A 0.85450 0.13770 0.16660 0.2550 Uiso calc R 1.000
H H37B 0.79180 0.06440 0.28380 0.2550 Uiso calc R 1.000
H H37C 0.82970 0.18470 0.26880 0.2550 Uiso calc R 1.000
H H38A 0.53170 0.14790 0.29720 0.2550 Uiso calc R 1.000
H H38B 0.60040 0.09310 0.37350 0.2550 Uiso calc R 1.000
H H38C 0.60270 0.04280 0.27840 0.2550 Uiso calc R 1.000
H H39 0.61220 0.29140 0.16490 0.1710 Uiso calc R 1.000
H H5A 0.020(3) 1.036(4) 0.569(5) 0.1890 Uiso . . 1.000
H H5B 0.075(4) 0.9290(15) 0.588(5) 0.1890 Uiso . . 1.000
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Mn1 O3 . . . 175.97(5) no
Cl1 Mn1 N4 . . . 93.74(6) no
Cl1 Mn1 N5 . . . 93.94(6) no
Cl1 Mn1 N1 . . 1_546 94.66(6) no
Cl1 Mn1 N7 . . 1_564 88.74(6) no
O3 Mn1 N4 . . . 85.63(7) no
O3 Mn1 N5 . . . 86.57(7) no
O3 Mn1 N1 . . 1_546 89.34(8) no
O3 Mn1 N7 . . 1_564 87.27(7) no
N4 Mn1 N5 . . . 172.07(8) no
N1 Mn1 N4 1_546 . . 91.75(8) no
N4 Mn1 N7 . . 1_564 88.75(8) no
N1 Mn1 N5 1_546 . . 89.60(7) no
N5 Mn1 N7 . . 1_564 89.44(7) no
N1 Mn1 N7 1_546 . 1_564 176.52(8) no
C27 O1 C28 . . . 117.9(2) no
C8 O2 C10 . . . 118.23(19) no
H3A O3 H3B . . . 109(2) no
Mn1 O3 H3B . . . 118(2) no
Mn1 O3 H3A . . . 125.6(18) no
H5A O5 H5B . . . 107(5) no
Mn1 N1 C2 1_564 . . 128.12(19) no
C1 N1 C2 . . . 104.9(2) no
Mn1 N1 C1 1_564 . . 127.02(16) no
C2 N2 C3 . . . 105.7(2) no
C3 N2 C5 . . . 128.5(2) no
C2 N2 C5 . . . 125.8(2) no
C16 N3 C18 . . . 105.9(2) no
C15 N3 C16 . . . 127.6(2) no
C15 N3 C18 . . . 126.5(2) no
Mn1 N4 C17 . . . 131.48(16) no
Mn1 N4 C18 . . . 123.34(17) no
C17 N4 C18 . . . 105.1(2) no
C19 N5 C20 . . . 104.9(2) no
Mn1 N5 C20 . . . 126.71(16) no
Mn1 N5 C19 . . . 128.22(16) no
C19 N6 C21 . . . 106.1(2) no
C21 N6 C22 . . . 127.4(2) no
C19 N6 C22 . . . 126.41(19) no
C35 N7 C36 . . . 104.8(2) no
Mn1 N7 C36 1_546 . . 126.59(16) no
Mn1 N7 C35 1_546 . . 128.65(19) no
C33 N8 C34 . . . 127.7(2) no
C33 N8 C35 . . . 127.4(2) no
C34 N8 C35 . . . 104.9(2) no
C38 N9 C39 . . . 121.6(6) no
C37 N9 C39 . . . 123.0(6) no
C37 N9 C38 . . . 115.4(5) no
N1 C1 C3 . . . 110.0(2) no
N1 C2 N2 . . . 112.0(2) no
N2 C3 C1 . . . 107.4(2) no
C5 C4 C9 . . . 120.8(3) no
N2 C5 C6 . . . 120.5(2) no
N2 C5 C4 . . . 120.3(2) no
C4 C5 C6 . . . 119.3(2) no
C5 C6 C7 . . . 120.1(3) no
C6 C7 C8 . . . 119.8(3) no
O2 C8 C7 . . . 120.8(3) no
O2 C8 C9 . . . 118.1(3) no
C7 C8 C9 . . . 121.0(2) no
C4 C9 C8 . . . 119.1(3) no
O2 C10 C11 . . . 115.6(2) no
O2 C10 C12 . . . 123.8(2) no
C11 C10 C12 . . . 120.6(2) no
C10 C11 C14 . . . 120.2(2) no
C10 C12 C13 . . . 119.4(2) no
C12 C13 C15 . . . 120.3(2) no
C11 C14 C15 . . . 120.0(2) no
C13 C15 C14 . . . 119.5(2) no
N3 C15 C13 . . . 119.9(2) no
N3 C15 C14 . . . 120.5(2) no
N3 C16 C17 . . . 106.8(2) no
N4 C17 C16 . . . 109.8(2) no
N3 C18 N4 . . . 112.4(2) no
N5 C19 N6 . . . 112.1(2) no
N5 C20 C21 . . . 110.9(2) no
N6 C21 C20 . . . 106.1(2) no
N6 C22 C23 . . . 119.4(2) no
N6 C22 C25 . . . 121.2(2) no
C23 C22 C25 . . . 119.4(2) no
C22 C23 C24 . . . 120.2(2) no
C23 C24 C27 . . . 120.3(2) no
C22 C25 C26 . . . 119.8(2) no
C25 C26 C27 . . . 120.3(2) no
C24 C27 C26 . . . 120.1(2) no
O1 C27 C24 . . . 123.7(2) no
O1 C27 C26 . . . 116.2(2) no
O1 C28 C30 . . . 121.0(3) no
O1 C28 C29 . . . 119.5(3) no
C29 C28 C30 . . . 119.2(3) no
C28 C29 C32 . . . 119.6(4) no
C28 C30 C31 . . . 120.7(4) no
C30 C31 C33 . . . 120.6(4) no
C29 C32 C33 . . . 121.9(4) no
N8 C33 C31 . . . 120.8(3) no
N8 C33 C32 . . . 121.1(3) no
C31 C33 C32 . . . 118.1(3) no
N8 C34 C36 . . . 107.1(3) no
N7 C35 N8 . . . 113.0(2) no
N7 C36 C34 . . . 110.3(2) no
C3 C1 H1 . . . 125.00 no
N1 C1 H1 . . . 125.00 no
N1 C2 H2 . . . 124.00 no
N2 C2 H2 . . . 124.00 no
N2 C3 H3 . . . 126.00 no
C1 C3 H3 . . . 126.00 no
C5 C4 H4 . . . 120.00 no
C9 C4 H4 . . . 120.00 no
C5 C6 H6 . . . 120.00 no
C7 C6 H6 . . . 120.00 no
C6 C7 H7 . . . 120.00 no
C8 C7 H7 . . . 120.00 no
C4 C9 H9 . . . 120.00 no
C8 C9 H9 . . . 121.00 no
C14 C11 H11 . . . 120.00 no
C10 C11 H11 . . . 120.00 no
C10 C12 H12 . . . 120.00 no
C13 C12 H12 . . . 120.00 no
C12 C13 H13 . . . 120.00 no
C15 C13 H13 . . . 120.00 no
C11 C14 H14 . . . 120.00 no
C15 C14 H14 . . . 120.00 no
C17 C16 H16 . . . 127.00 no
N3 C16 H16 . . . 127.00 no
N4 C17 H17 . . . 125.00 no
C16 C17 H17 . . . 125.00 no
N4 C18 H18 . . . 124.00 no
N3 C18 H18 . . . 124.00 no
N5 C19 H19 . . . 124.00 no
N6 C19 H19 . . . 124.00 no
C21 C20 H20 . . . 125.00 no
N5 C20 H20 . . . 125.00 no
N6 C21 H21 . . . 127.00 no
C20 C21 H21 . . . 127.00 no
C22 C23 H23 . . . 120.00 no
C24 C23 H23 . . . 120.00 no
C23 C24 H24 . . . 120.00 no
C27 C24 H24 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
C22 C25 H25 . . . 120.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
C32 C29 H29 . . . 120.00 no
C28 C29 H29 . . . 120.00 no
C31 C30 H30 . . . 120.00 no
C28 C30 H30 . . . 120.00 no
C33 C31 H31 . . . 120.00 no
C30 C31 H31 . . . 120.00 no
C29 C32 H32 . . . 119.00 no
C33 C32 H32 . . . 119.00 no
N8 C34 H34 . . . 127.00 no
C36 C34 H34 . . . 126.00 no
N8 C35 H35 . . . 123.00 no
N7 C35 H35 . . . 124.00 no
N7 C36 H36 . . . 125.00 no
C34 C36 H36 . . . 125.00 no
O4 C39 N9 . . . 123.8(7) no
N9 C37 H37B . . . 109.00 no
N9 C37 H37C . . . 109.00 no
H37A C37 H37B . . . 110.00 no
H37A C37 H37C . . . 109.00 no
H37B C37 H37C . . . 109.00 no
N9 C37 H37A . . . 109.00 no
N9 C38 H38A . . . 109.00 no
N9 C38 H38C . . . 109.00 no
H38A C38 H38B . . . 110.00 no
H38A C38 H38C . . . 109.00 no
H38B C38 H38C . . . 109.00 no
N9 C38 H38B . . . 109.00 no
O4 C39 H39 . . . 118.00 no
N9 C39 H39 . . . 118.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 Cl1 . . 2.5535(9) no
Mn1 O3 . . 2.263(2) no
Mn1 N4 . . 2.264(2) no
Mn1 N5 . . 2.257(2) no
Mn1 N1 . 1_546 2.227(2) no
Mn1 N7 . 1_564 2.272(2) no
O1 C27 . . 1.390(3) no
O1 C28 . . 1.389(3) no
O2 C8 . . 1.399(3) no
O2 C10 . . 1.380(3) no
O3 H3B . . 0.85(2) no
O3 H3A . . 0.86(2) no
O4 C39 . . 1.317(9) no
O5 H5A . . 0.88(5) no
O5 H5B . . 0.95(3) no
N1 C2 . . 1.313(3) no
N1 C1 . . 1.359(4) no
N2 C3 . . 1.356(3) no
N2 C2 . . 1.345(3) no
N2 C5 . . 1.427(3) no
N3 C16 . . 1.368(3) no
N3 C18 . . 1.338(3) no
N3 C15 . . 1.425(3) no
N4 C18 . . 1.309(3) no
N4 C17 . . 1.365(3) no
N5 C20 . . 1.366(3) no
N5 C19 . . 1.309(3) no
N6 C21 . . 1.376(3) no
N6 C22 . . 1.432(3) no
N6 C19 . . 1.352(3) no
N7 C36 . . 1.347(4) no
N7 C35 . . 1.305(3) no
N8 C34 . . 1.365(4) no
N8 C35 . . 1.339(3) no
N8 C33 . . 1.426(3) no
N9 C37 . . 1.428(9) no
N9 C38 . . 1.416(9) no
N9 C39 . . 1.297(8) no
C1 C3 . . 1.333(4) no
C4 C9 . . 1.381(3) no
C4 C5 . . 1.368(4) no
C5 C6 . . 1.371(4) no
C6 C7 . . 1.382(3) no
C7 C8 . . 1.355(5) no
C8 C9 . . 1.364(5) no
C10 C12 . . 1.374(3) no
C10 C11 . . 1.368(3) no
C11 C14 . . 1.370(3) no
C12 C13 . . 1.383(4) no
C13 C15 . . 1.376(3) no
C14 C15 . . 1.387(3) no
C16 C17 . . 1.342(4) no
C20 C21 . . 1.338(4) no
C22 C25 . . 1.369(3) no
C22 C23 . . 1.376(3) no
C23 C24 . . 1.380(4) no
C24 C27 . . 1.360(4) no
C25 C26 . . 1.392(4) no
C26 C27 . . 1.357(3) no
C28 C30 . . 1.349(5) no
C28 C29 . . 1.352(5) no
C29 C32 . . 1.371(5) no
C30 C31 . . 1.375(5) no
C31 C33 . . 1.352(5) no
C32 C33 . . 1.349(5) no
C34 C36 . . 1.337(4) no
C1 H1 . . 0.9300 no
C2 H2 . . 0.9300 no
C3 H3 . . 0.9300 no
C4 H4 . . 0.9300 no
C6 H6 . . 0.9300 no
C7 H7 . . 0.9300 no
C9 H9 . . 0.9300 no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C13 H13 . . 0.9300 no
C14 H14 . . 0.9300 no
C16 H16 . . 0.9300 no
C17 H17 . . 0.9300 no
C18 H18 . . 0.9300 no
C19 H19 . . 0.9300 no
C20 H20 . . 0.9300 no
C21 H21 . . 0.9300 no
C23 H23 . . 0.9300 no
C24 H24 . . 0.9300 no
C25 H25 . . 0.9300 no
C26 H26 . . 0.9300 no
C29 H29 . . 0.9300 no
C30 H30 . . 0.9300 no
C31 H31 . . 0.9300 no
C32 H32 . . 0.9300 no
C34 H34 . . 0.9300 no
C35 H35 . . 0.9300 no
C36 H36 . . 0.9300 no
C37 H37C . . 0.9600 no
C37 H37A . . 0.9600 no
C37 H37B . . 0.9600 no
C38 H38A . . 0.9600 no
C38 H38B . . 0.9600 no
C38 H38C . . 0.9600 no
C39 H39 . . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3A Cl2 2_667 0.86(2) 2.29(2) 3.1306(19) 166(2) yes
O3 H3B Cl2 . 0.85(2) 2.27(2) 3.093(2) 162(3) yes
O5 H5A Cl1 2_676 0.89(2) 2.81(5) 3.282(3) 114(4) yes
O5 H5B Cl1 1_455 0.95(3) 2.48(4) 3.316(4) 148(5) yes
C17 H17 Cl2 2_667 0.93 2.67 3.553(3) 159 yes
C18 H18 O5 2_676 0.93 2.50 3.418(5) 170 yes
C23 H23 O4 1_556 0.93 2.47 3.270(6) 145 yes
C35 H35 Cl1 1_546 0.93 2.82 3.398(3) 121 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Cl1 Mn1 N4 C17 . . . . -148.6(3) no
Cl1 Mn1 N4 C18 . . . . 35.1(2) no
O3 Mn1 N4 C17 . . . . 35.4(3) no
O3 Mn1 N4 C18 . . . . -140.9(2) no
N1 Mn1 N4 C17 1_546 . . . -53.9(3) no
N1 Mn1 N4 C18 1_546 . . . 129.9(2) no
N7 Mn1 N4 C17 1_564 . . . 122.7(3) no
N7 Mn1 N4 C18 1_564 . . . -53.5(2) no
Cl1 Mn1 N5 C19 . . . . 135.7(2) no
Cl1 Mn1 N5 C20 . . . . -49.0(2) no
O3 Mn1 N5 C19 . . . . -48.3(2) no
O3 Mn1 N5 C20 . . . . 127.0(2) no
N1 Mn1 N5 C19 1_546 . . . 41.1(2) no
N1 Mn1 N5 C20 1_546 . . . -143.6(2) no
N7 Mn1 N5 C19 1_564 . . . -135.6(2) no
N7 Mn1 N5 C20 1_564 . . . 39.7(2) no
Cl1 Mn1 N1 C1 . . 1_546 1_546 -3.7(2) no
Cl1 Mn1 N1 C2 . . 1_546 1_546 174.9(2) no
O3 Mn1 N1 C1 . . 1_546 1_546 176.9(2) no
O3 Mn1 N1 C2 . . 1_546 1_546 -4.6(2) no
N4 Mn1 N1 C1 . . 1_546 1_546 -97.6(2) no
N4 Mn1 N1 C2 . . 1_546 1_546 81.0(2) no
N5 Mn1 N1 C1 . . 1_546 1_546 90.3(2) no
N5 Mn1 N1 C2 . . 1_546 1_546 -91.2(2) no
Cl1 Mn1 N7 C35 . . 1_564 1_564 2.4(2) no
Cl1 Mn1 N7 C36 . . 1_564 1_564 -177.9(3) no
O3 Mn1 N7 C35 . . 1_564 1_564 -178.2(2) no
O3 Mn1 N7 C36 . . 1_564 1_564 1.6(3) no
N4 Mn1 N7 C35 . . 1_564 1_564 96.2(2) no
N4 Mn1 N7 C36 . . 1_564 1_564 -84.1(3) no
N5 Mn1 N7 C35 . . 1_564 1_564 -91.6(2) no
N5 Mn1 N7 C36 . . 1_564 1_564 88.2(3) no
C28 O1 C27 C24 . . . . -11.0(5) no
C28 O1 C27 C26 . . . . 170.9(3) no
C27 O1 C28 C29 . . . . -91.0(4) no
C27 O1 C28 C30 . . . . 94.8(4) no
C10 O2 C8 C7 . . . . -80.4(4) no
C10 O2 C8 C9 . . . . 103.1(3) no
C8 O2 C10 C11 . . . . 175.7(3) no
C8 O2 C10 C12 . . . . -4.9(4) no
C2 N1 C1 C3 . . . . 0.4(3) no
Mn1 N1 C1 C3 1_564 . . . 179.2(2) no
C1 N1 C2 N2 . . . . 0.0(3) no
Mn1 N1 C2 N2 1_564 . . . -178.81(16) no
C3 N2 C2 N1 . . . . -0.4(3) no
C5 N2 C2 N1 . . . . 179.1(2) no
C2 N2 C3 C1 . . . . 0.6(3) no
C5 N2 C3 C1 . . . . -178.8(2) no
C2 N2 C5 C4 . . . . -15.7(4) no
C2 N2 C5 C6 . . . . 164.2(3) no
C3 N2 C5 C4 . . . . 163.6(3) no
C3 N2 C5 C6 . . . . -16.5(4) no
C16 N3 C15 C13 . . . . -157.7(3) no
C16 N3 C15 C14 . . . . 23.7(4) no
C18 N3 C15 C13 . . . . 24.1(4) no
C18 N3 C15 C14 . . . . -154.5(3) no
C15 N3 C16 C17 . . . . -179.0(3) no
C18 N3 C16 C17 . . . . -0.5(3) no
C15 N3 C18 N4 . . . . 179.2(2) no
C16 N3 C18 N4 . . . . 0.6(3) no
Mn1 N4 C17 C16 . . . . -176.5(2) no
C18 N4 C17 C16 . . . . 0.2(4) no
Mn1 N4 C18 N3 . . . . 176.56(17) no
C17 N4 C18 N3 . . . . -0.5(3) no
Mn1 N5 C19 N6 . . . . 176.38(16) no
C20 N5 C19 N6 . . . . 0.3(3) no
Mn1 N5 C20 C21 . . . . -176.18(18) no
C19 N5 C20 C21 . . . . 0.0(3) no
C21 N6 C19 N5 . . . . -0.4(3) no
C22 N6 C19 N5 . . . . -176.8(2) no
C19 N6 C21 C20 . . . . 0.4(3) no
C22 N6 C21 C20 . . . . 176.7(2) no
C19 N6 C22 C23 . . . . 2.4(4) no
C19 N6 C22 C25 . . . . -179.6(3) no
C21 N6 C22 C23 . . . . -173.2(3) no
C21 N6 C22 C25 . . . . 4.9(4) no
C36 N7 C35 N8 . . . . 0.6(3) no
Mn1 N7 C35 N8 1_546 . . . -179.58(16) no
C35 N7 C36 C34 . . . . 0.1(4) no
Mn1 N7 C36 C34 1_546 . . . -179.7(2) no
C34 N8 C33 C31 . . . . 10.3(4) no
C34 N8 C33 C32 . . . . -168.0(4) no
C35 N8 C33 C31 . . . . -173.8(3) no
C35 N8 C33 C32 . . . . 7.9(4) no
C33 N8 C34 C36 . . . . 177.7(3) no
C35 N8 C34 C36 . . . . 1.1(4) no
C33 N8 C35 N7 . . . . -177.7(2) no
C34 N8 C35 N7 . . . . -1.1(3) no
C38 N9 C39 O4 . . . . -177.6(6) no
C37 N9 C39 O4 . . . . 4.0(10) no
N1 C1 C3 N2 . . . . -0.7(4) no
C9 C4 C5 C6 . . . . 0.3(4) no
C9 C4 C5 N2 . . . . -179.8(2) no
C5 C4 C9 C8 . . . . 0.4(4) no
C4 C5 C6 C7 . . . . -0.7(5) no
N2 C5 C6 C7 . . . . 179.4(3) no
C5 C6 C7 C8 . . . . 0.3(5) no
C6 C7 C8 C9 . . . . 0.4(5) no
C6 C7 C8 O2 . . . . -176.0(3) no
O2 C8 C9 C4 . . . . 175.7(2) no
C7 C8 C9 C4 . . . . -0.7(4) no
C12 C10 C11 C14 . . . . 1.4(4) no
O2 C10 C11 C14 . . . . -179.1(2) no
C11 C10 C12 C13 . . . . -0.3(4) no
O2 C10 C12 C13 . . . . -179.7(3) no
C10 C11 C14 C15 . . . . -1.7(4) no
C10 C12 C13 C15 . . . . -0.5(4) no
C12 C13 C15 C14 . . . . 0.2(4) no
C12 C13 C15 N3 . . . . -178.4(2) no
C11 C14 C15 N3 . . . . 179.4(2) no
C11 C14 C15 C13 . . . . 0.9(4) no
N3 C16 C17 N4 . . . . 0.2(4) no
N5 C20 C21 N6 . . . . -0.3(3) no
C25 C22 C23 C24 . . . . 2.6(5) no
N6 C22 C25 C26 . . . . 179.7(2) no
N6 C22 C23 C24 . . . . -179.3(3) no
C23 C22 C25 C26 . . . . -2.3(4) no
C22 C23 C24 C27 . . . . -0.9(6) no
C23 C24 C27 O1 . . . . -179.1(3) no
C23 C24 C27 C26 . . . . -1.2(5) no
C22 C25 C26 C27 . . . . 0.2(4) no
C25 C26 C27 C24 . . . . 1.5(4) no
C25 C26 C27 O1 . . . . 179.6(3) no
O1 C28 C29 C32 . . . . -175.8(4) no
C29 C28 C30 C31 . . . . 2.2(6) no
C30 C28 C29 C32 . . . . -1.5(6) no
O1 C28 C30 C31 . . . . 176.4(3) no
C28 C29 C32 C33 . . . . 0.3(7) no
C28 C30 C31 C33 . . . . -1.6(6) no
C30 C31 C33 C32 . . . . 0.4(5) no
C30 C31 C33 N8 . . . . -178.0(3) no
C29 C32 C33 N8 . . . . 178.6(4) no
C29 C32 C33 C31 . . . . 0.3(6) no
N8 C34 C36 N7 . . . . -0.8(4) no
