#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200264.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_7200264
loop_
_publ_author_name
'Ma, Lu-Fang'
'Wang, Li-Ya'
'Wang, Yao-Yu'
'Du, Miao'
'Wang, Jian-Ge'
_publ_section_title
;
 Synthesis, structures and properties of Mn(II) coordination frameworks
 based on R-isophthalate (R = --CH3 or --C(CH3)3) and various
 dipyridyl-type co-ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              109
_journal_paper_doi               10.1039/b811725j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C48 H50 Mn2 N4 O11'
_chemical_formula_weight         968.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.495(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.291(3)
_cell_length_b                   13.5583(18)
_cell_length_c                   16.280(2)
_cell_measurement_reflns_used    1176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.98
_cell_measurement_theta_min      2.64
_cell_volume                     5022.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  '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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15680
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.9249
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.170
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1949
_refine_ls_R_factor_gt           0.1318
_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)+(0.0986P)²+90.0721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3305
_reflns_number_gt                2638
_reflns_number_total             4606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811725j.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5022.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7200264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 0.3555(9) 0.3205(13) 0.6990(11) 0.126(6) Uani 0.759(16) 1 d PGU A 1
H10A H 0.3143 0.3280 0.6883 0.189 Uiso 0.759(16) 1 calc PR A 1
H10B H 0.3739 0.3843 0.7075 0.189 Uiso 0.759(16) 1 calc PR A 1
H10C H 0.3731 0.2812 0.7506 0.189 Uiso 0.759(16) 1 calc PR A 1
C11 C 0.3280(7) 0.1727(11) 0.6033(9) 0.086(5) Uani 0.759(16) 1 d PGU A 1
H11A H 0.3400 0.1322 0.5642 0.128 Uiso 0.759(16) 1 calc PR A 1
H11B H 0.2869 0.1875 0.5770 0.128 Uiso 0.759(16) 1 calc PR A 1
H11C H 0.3350 0.1382 0.6575 0.128 Uiso 0.759(16) 1 calc PR A 1
C12 C 0.4277(6) 0.2435(13) 0.6425(11) 0.094(5) Uani 0.759(16) 1 d PGU A 1
H12A H 0.4404 0.2014 0.6931 0.141 Uiso 0.759(16) 1 calc PR A 1
H12B H 0.4512 0.3024 0.6543 0.141 Uiso 0.759(16) 1 calc PR A 1
H12C H 0.4321 0.2096 0.5934 0.141 Uiso 0.759(16) 1 calc PR A 1
C10' C 0.3216(8) 0.2832(14) 0.6737(12) 0.126(6) Uani 0.241(16) 1 d PGU A 2
H10D H 0.3265 0.2288 0.7134 0.189 Uiso 0.241(16) 1 calc PR A 2
H10E H 0.2818 0.2848 0.6336 0.189 Uiso 0.241(16) 1 calc PR A 2
H10F H 0.3304 0.3437 0.7063 0.189 Uiso 0.241(16) 1 calc PR A 2
C11' C 0.3608(8) 0.1613(10) 0.5949(9) 0.086(5) Uani 0.241(16) 1 d PGU A 2
H11D H 0.3861 0.1501 0.5620 0.128 Uiso 0.241(16) 1 calc PR A 2
H11E H 0.3211 0.1448 0.5596 0.128 Uiso 0.241(16) 1 calc PR A 2
H11F H 0.3732 0.1209 0.6466 0.128 Uiso 0.241(16) 1 calc PR A 2
C12' C 0.4245(7) 0.2966(12) 0.6792(10) 0.094(5) Uani 0.241(16) 1 d PGU A 2
H12D H 0.4396 0.2460 0.7226 0.141 Uiso 0.241(16) 1 calc PR A 2
H12E H 0.4239 0.3583 0.7077 0.141 Uiso 0.241(16) 1 calc PR A 2
H12F H 0.4492 0.3021 0.6446 0.141 Uiso 0.241(16) 1 calc PR A 2
Mn1 Mn 0.29459(7) 0.26481(9) 0.13576(9) 0.0488(5) Uani 1 1 d . . .
O1 O 0.3350(3) 0.3760(5) 0.2433(4) 0.0642(19) Uani 1 1 d . . .
O2 O 0.3196(4) 0.2276(5) 0.2836(5) 0.072(2) Uani 1 1 d . . .
O3 O 0.3000(4) 0.6351(5) 0.5422(5) 0.070(2) Uani 1 1 d . . .
O4 O 0.2479(3) 0.6285(4) 0.3975(4) 0.0615(19) Uani 1 1 d . . .
O5 O 0.4722(7) 0.4696(11) 0.313(2) 0.330(16) Uani 1 1 d . . .
H1W H 0.4645 0.5104 0.2725 0.495 Uiso 1 1 d R . .
H2W H 0.4959 0.4899 0.3599 0.495 Uiso 1 1 d R . .
N1 N 0.2080(4) 0.3417(6) 0.1235(5) 0.054(2) Uani 1 1 d . . .
N2 N -0.1210(4) 0.7000(6) 0.1328(5) 0.054(2) Uani 1 1 d . . .
C1 C 0.3263(4) 0.3582(6) 0.3847(6) 0.045(2) Uani 1 1 d . . .
C2 C 0.3081(4) 0.4529(6) 0.3881(6) 0.049(2) Uani 1 1 d . . .
H2 H 0.2975 0.4924 0.3383 0.058 Uiso 1 1 calc R . .
C3 C 0.3055(4) 0.4897(6) 0.4652(6) 0.048(2) Uani 1 1 d . . .
C4 C 0.3257(4) 0.4331(7) 0.5413(6) 0.049(2) Uani 1 1 d . . .
H4 H 0.3280 0.4612 0.5945 0.058 Uiso 1 1 calc R . .
C5 C 0.3421(5) 0.3364(7) 0.5394(6) 0.054(2) Uani 1 1 d . A .
C6 C 0.3431(4) 0.2999(7) 0.4595(6) 0.049(2) Uani 1 1 d . . .
H6 H 0.3553 0.2355 0.4565 0.058 Uiso 1 1 calc R . .
C7 C 0.3282(4) 0.3171(7) 0.2996(6) 0.052(2) Uani 1 1 d . . .
C8 C 0.2820(5) 0.5921(7) 0.4683(6) 0.054(2) Uani 1 1 d . . .
C9 C 0.3639(6) 0.2705(9) 0.6216(7) 0.085(4) Uani 1 1 d . . .
C13 C 0.2072(5) 0.4375(8) 0.1424(7) 0.066(3) Uani 1 1 d . . .
H13 H 0.2424 0.4724 0.1580 0.079 Uiso 1 1 calc R . .
C14 C 0.1580(5) 0.4870(7) 0.1403(7) 0.062(3) Uani 1 1 d . . .
H14 H 0.1603 0.5539 0.1537 0.074 Uiso 1 1 calc R . .
C15 C 0.1055(5) 0.4397(8) 0.1188(7) 0.061(3) Uani 1 1 d . . .
C16 C 0.1056(5) 0.3391(7) 0.0977(6) 0.059(3) Uani 1 1 d . . .
H16 H 0.0710 0.3028 0.0810 0.071 Uiso 1 1 calc R . .
C17 C 0.1557(5) 0.2964(7) 0.1017(7) 0.059(3) Uani 1 1 d . . .
H17 H 0.1544 0.2296 0.0883 0.071 Uiso 1 1 calc R . .
C18 C 0.0515(5) 0.4836(9) 0.1164(7) 0.068(3) Uani 1 1 d . . .
H18 H 0.0187 0.4428 0.1008 0.082 Uiso 1 1 calc R . .
C19 C 0.0435(5) 0.5776(9) 0.1343(7) 0.069(3) Uani 1 1 d . . .
H19 H 0.0754 0.6204 0.1483 0.082 Uiso 1 1 calc R . .
C20 C -0.1116(5) 0.6023(7) 0.1320(8) 0.068(3) Uani 1 1 d . . .
H20 H -0.1421 0.5608 0.1319 0.082 Uiso 1 1 calc R . .
C21 C -0.0622(5) 0.5598(8) 0.1313(8) 0.072(3) Uani 1 1 d . . .
H21 H -0.0600 0.4914 0.1298 0.086 Uiso 1 1 calc R . .
C22 C -0.0138(5) 0.6169(8) 0.1327(6) 0.061(3) Uani 1 1 d . . .
C23 C -0.0210(5) 0.7180(8) 0.1357(8) 0.071(3) Uani 1 1 d . . .
H23 H 0.0094 0.7606 0.1378 0.085 Uiso 1 1 calc R . .
C24 C -0.0739(5) 0.7544(7) 0.1354(7) 0.069(3) Uani 1 1 d . . .
H24 H -0.0775 0.8226 0.1373 0.083 Uiso 1 1 calc R . .
O6 O 0.4641(15) 0.511(2) 0.488(3) 0.27(2) Uani 0.50 1 d P B -1
H3W H 0.4599 0.5733 0.4810 0.398 Uiso 0.50 1 d PR B -1
H4W H 0.4327 0.4835 0.4613 0.398 Uiso 0.50 1 d PR B -1
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
_geom_angle_publ_flag
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C12' H12D 109.5 . . ?
C9 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O3 Mn1 O4 122.6(3) 6_565 4_545 ?
O3 Mn1 N2 87.0(3) 6_565 3_545 ?
O4 Mn1 N2 91.2(3) 4_545 3_545 ?
O3 Mn1 O1 90.6(3) 6_565 . ?
O4 Mn1 O1 146.2(3) 4_545 . ?
N2 Mn1 O1 97.2(3) 3_545 . ?
O3 Mn1 N1 86.0(3) 6_565 . ?
O4 Mn1 N1 91.4(3) 4_545 . ?
N2 Mn1 N1 172.8(3) 3_545 . ?
O1 Mn1 N1 84.3(3) . . ?
O3 Mn1 O2 147.2(3) 6_565 . ?
O4 Mn1 O2 90.2(3) 4_545 . ?
N2 Mn1 O2 91.6(3) 3_545 . ?
O1 Mn1 O2 57.1(2) . . ?
N1 Mn1 O2 95.1(3) . . ?
O3 Mn1 C7 119.7(3) 6_565 . ?
O4 Mn1 C7 117.1(3) 4_545 . ?
N2 Mn1 C7 99.6(3) 3_545 . ?
O1 Mn1 C7 29.2(3) . . ?
N1 Mn1 C7 85.1(3) . . ?
O2 Mn1 C7 28.6(3) . . ?
C7 O1 Mn1 90.5(6) . . ?
C7 O2 Mn1 88.2(6) . . ?
C8 O3 Mn1 155.0(7) . 6_566 ?
C8 O4 Mn1 133.5(6) . 4 ?
H1W O5 H2W 113.7 . . ?
C13 N1 C17 114.6(9) . . ?
C13 N1 Mn1 120.6(7) . . ?
C17 N1 Mn1 124.7(7) . . ?
C20 N2 C24 113.2(9) . . ?
C20 N2 Mn1 123.0(7) . 3_455 ?
C24 N2 Mn1 123.7(7) . 3_455 ?
C2 C1 C6 120.0(8) . . ?
C2 C1 C7 119.9(8) . . ?
C6 C1 C7 120.1(8) . . ?
C1 C2 C3 119.9(8) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 C8 120.3(8) . . ?
C4 C3 C8 119.8(8) . . ?
C5 C4 C3 121.4(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.3(8) . . ?
C4 C5 C9 123.2(9) . . ?
C6 C5 C9 119.3(8) . . ?
C1 C6 C5 121.3(8) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O2 C7 O1 121.2(9) . . ?
O2 C7 C1 119.7(9) . . ?
O1 C7 C1 119.0(8) . . ?
O2 C7 Mn1 63.2(5) . . ?
O1 C7 Mn1 60.3(5) . . ?
C1 C7 Mn1 160.5(6) . . ?
O4 C8 O3 125.8(9) . . ?
O4 C8 C3 117.7(8) . . ?
O3 C8 C3 116.5(9) . . ?
C12' C9 C10 76.0(7) . . ?
C12' C9 C12 37.2(4) . . ?
C10 C9 C12 110.4(10) . . ?
C12' C9 C11' 110.3(9) . . ?
C10 C9 C11' 131.5(11) . . ?
C12 C9 C11' 77.0(7) . . ?
C12' C9 C5 112.0(12) . . ?
C10 C9 C5 111.1(11) . . ?
C12 C9 C5 110.5(11) . . ?
C11' C9 C5 110.2(10) . . ?
C12' C9 C10' 109.1(9) . . ?
C10 C9 C10' 35.4(4) . . ?
C12 C9 C10' 136.5(10) . . ?
C11' C9 C10' 106.5(10) . . ?
C5 C9 C10' 108.5(11) . . ?
C12' C9 C11 133.5(10) . . ?
C10 C9 C11 108.2(10) . . ?
C12 C9 C11 107.4(9) . . ?
C11' C9 C11 32.6(3) . . ?
C5 C9 C11 109.2(10) . . ?
C10' C9 C11 76.4(8) . . ?
N1 C13 C14 123.8(10) . . ?
N1 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C15 C14 C13 120.7(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 116.0(10) . . ?
C14 C15 C18 125.4(10) . . ?
C16 C15 C18 118.6(11) . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 N1 125.5(10) . . ?
C16 C17 H17 117.3 . . ?
N1 C17 H17 117.3 . . ?
C19 C18 C15 126.4(11) . . ?
C19 C18 H18 116.8 . . ?
C15 C18 H18 116.8 . . ?
C18 C19 C22 123.1(11) . . ?
C18 C19 H19 118.4 . . ?
C22 C19 H19 118.4 . . ?
C21 C20 N2 125.6(11) . . ?
C21 C20 H20 117.2 . . ?
N2 C20 H20 117.2 . . ?
C20 C21 C22 120.9(10) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 115.5(11) . . ?
C23 C22 C19 119.0(11) . . ?
C21 C22 C19 125.4(10) . . ?
C24 C23 C22 119.1(11) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N2 C24 C23 125.8(10) . . ?
N2 C24 H24 117.1 . . ?
C23 C24 H24 117.1 . . ?
H3W O6 H4W 109.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C10 C9 1.507(18) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C9 1.557(19) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C9 1.511(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10' C9 1.554(19) . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C9 1.537(17) . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' C9 1.485(19) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
Mn1 O3 2.078(6) 6_565 ?
Mn1 O4 2.093(6) 4_545 ?
Mn1 N2 2.246(9) 3_545 ?
Mn1 O1 2.257(7) . ?
Mn1 N1 2.292(9) . ?
Mn1 O2 2.322(7) . ?
Mn1 C7 2.600(9) . ?
O1 C7 1.269(12) . ?
O2 C7 1.244(11) . ?
O3 C8 1.269(11) . ?
O3 Mn1 2.078(6) 6_566 ?
O4 C8 1.261(11) . ?
O4 Mn1 2.093(6) 4 ?
O5 H1W 0.8317 . ?
O5 H2W 0.8258 . ?
N1 C13 1.337(13) . ?
N1 C17 1.344(12) . ?
N2 C20 1.345(12) . ?
N2 C24 1.351(13) . ?
N2 Mn1 2.246(9) 3_455 ?
C1 C2 1.365(11) . ?
C1 C6 1.387(12) . ?
C1 C7 1.510(12) . ?
C2 C3 1.372(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(12) . ?
C3 C8 1.509(12) . ?
C4 C5 1.374(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(12) . ?
C5 C9 1.540(13) . ?
C6 H6 0.9300 . ?
C13 C14 1.361(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.360(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(14) . ?
C15 C18 1.427(15) . ?
C16 C17 1.327(14) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.337(15) . ?
C18 H18 0.9300 . ?
C19 C22 1.482(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.335(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.403(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(14) . ?
C23 C24 1.374(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O6 H3W 0.8508 . ?
O6 H4W 0.8241 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W O5 0.83 2.47 2.83(5) 106.8 2_655
O5 H2W O6 0.83 2.32 3.07(6) 151.5 5_666
O5 H2W O6 0.83 2.48 2.97(6) 119.5 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Mn1 O1 C7 176.1(6) 6_565 . . . ?
O4 Mn1 O1 C7 6.3(8) 4_545 . . . ?
N2 Mn1 O1 C7 -96.8(6) 3_545 . . . ?
N1 Mn1 O1 C7 90.2(6) . . . . ?
O2 Mn1 O1 C7 -9.6(5) . . . . ?
O3 Mn1 O2 C7 20.5(9) 6_565 . . . ?
O4 Mn1 O2 C7 -161.4(6) 4_545 . . . ?
N2 Mn1 O2 C7 107.4(6) 3_545 . . . ?
O1 Mn1 O2 C7 9.8(6) . . . . ?
N1 Mn1 O2 C7 -70.0(6) . . . . ?
O3 Mn1 N1 C13 -60.7(8) 6_565 . . . ?
O4 Mn1 N1 C13 176.7(8) 4_545 . . . ?
N2 Mn1 N1 C13 -72(3) 3_545 . . . ?
O1 Mn1 N1 C13 30.3(8) . . . . ?
O2 Mn1 N1 C13 86.4(8) . . . . ?
C7 Mn1 N1 C13 59.6(8) . . . . ?
O3 Mn1 N1 C17 122.6(8) 6_565 . . . ?
O4 Mn1 N1 C17 0.0(8) 4_545 . . . ?
N2 Mn1 N1 C17 111(2) 3_545 . . . ?
O1 Mn1 N1 C17 -146.4(8) . . . . ?
O2 Mn1 N1 C17 -90.2(8) . . . . ?
C7 Mn1 N1 C17 -117.0(8) . . . . ?
C6 C1 C2 C3 -1.2(15) . . . . ?
C7 C1 C2 C3 179.0(9) . . . . ?
C1 C2 C3 C4 4.9(15) . . . . ?
C1 C2 C3 C8 -176.3(9) . . . . ?
C2 C3 C4 C5 -7.5(16) . . . . ?
C8 C3 C4 C5 173.7(9) . . . . ?
C3 C4 C5 C6 6.0(15) . . . . ?
C3 C4 C5 C9 -179.3(11) . . . . ?
C2 C1 C6 C5 -0.2(15) . . . . ?
C7 C1 C6 C5 179.6(9) . . . . ?
C4 C5 C6 C1 -2.2(15) . . . . ?
C9 C5 C6 C1 -177.1(10) . . . . ?
Mn1 O2 C7 O1 -17.4(10) . . . . ?
Mn1 O2 C7 C1 158.1(8) . . . . ?
Mn1 O1 C7 O2 17.9(10) . . . . ?
Mn1 O1 C7 C1 -157.6(8) . . . . ?
C2 C1 C7 O2 -149.2(10) . . . . ?
C6 C1 C7 O2 31.1(14) . . . . ?
C2 C1 C7 O1 26.4(14) . . . . ?
C6 C1 C7 O1 -153.4(9) . . . . ?
C2 C1 C7 Mn1 -56(3) . . . . ?
C6 C1 C7 Mn1 124.3(19) . . . . ?
O3 Mn1 C7 O2 -167.4(6) 6_565 . . . ?
O4 Mn1 C7 O2 21.0(7) 4_545 . . . ?
N2 Mn1 C7 O2 -75.3(6) 3_545 . . . ?
O1 Mn1 C7 O2 -162.9(10) . . . . ?
N1 Mn1 C7 O2 110.1(6) . . . . ?
O3 Mn1 C7 O1 -4.5(7) 6_565 . . . ?
O4 Mn1 C7 O1 -176.1(5) 4_545 . . . ?
N2 Mn1 C7 O1 87.6(6) 3_545 . . . ?
N1 Mn1 C7 O1 -87.0(6) . . . . ?
O2 Mn1 C7 O1 162.9(10) . . . . ?
O3 Mn1 C7 C1 89(2) 6_565 . . . ?
O4 Mn1 C7 C1 -83(2) 4_545 . . . ?
N2 Mn1 C7 C1 -179(2) 3_545 . . . ?
O1 Mn1 C7 C1 93(2) . . . . ?
N1 Mn1 C7 C1 6(2) . . . . ?
O2 Mn1 C7 C1 -104(2) . . . . ?
Mn1 O4 C8 O3 -0.4(17) 4 . . . ?
Mn1 O4 C8 C3 -178.2(7) 4 . . . ?
Mn1 O3 C8 O4 27(2) 6_566 . . . ?
Mn1 O3 C8 C3 -155.0(13) 6_566 . . . ?
C2 C3 C8 O4 23.3(15) . . . . ?
C4 C3 C8 O4 -157.9(10) . . . . ?
C2 C3 C8 O3 -154.7(10) . . . . ?
C4 C3 C8 O3 24.1(14) . . . . ?
C4 C5 C9 C12' -73.9(15) . . . . ?
C6 C5 C9 C12' 100.7(13) . . . . ?
C4 C5 C9 C10 9.1(18) . . . . ?
C6 C5 C9 C10 -176.3(12) . . . . ?
C4 C5 C9 C12 -113.9(13) . . . . ?
C6 C5 C9 C12 60.8(15) . . . . ?
C4 C5 C9 C11' 162.9(12) . . . . ?
C6 C5 C9 C11' -22.5(16) . . . . ?
C4 C5 C9 C10' 46.7(16) . . . . ?
C6 C5 C9 C10' -138.7(12) . . . . ?
C4 C5 C9 C11 128.3(12) . . . . ?
C6 C5 C9 C11 -57.1(15) . . . . ?
C17 N1 C13 C14 -0.1(16) . . . . ?
Mn1 N1 C13 C14 -177.0(8) . . . . ?
N1 C13 C14 C15 0.6(18) . . . . ?
C13 C14 C15 C16 -1.3(16) . . . . ?
C13 C14 C15 C18 178.5(11) . . . . ?
C14 C15 C16 C17 1.5(15) . . . . ?
C18 C15 C16 C17 -178.3(10) . . . . ?
C15 C16 C17 N1 -1.1(17) . . . . ?
C13 N1 C17 C16 0.3(16) . . . . ?
Mn1 N1 C17 C16 177.2(8) . . . . ?
C14 C15 C18 C19 0.3(19) . . . . ?
C16 C15 C18 C19 -179.9(11) . . . . ?
C15 C18 C19 C22 -178.2(10) . . . . ?
C24 N2 C20 C21 -1.8(17) . . . . ?
Mn1 N2 C20 C21 -179.2(10) 3_455 . . . ?
N2 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 0.5(17) . . . . ?
C20 C21 C22 C19 178.4(11) . . . . ?
C18 C19 C22 C23 -167.9(11) . . . . ?
C18 C19 C22 C21 14.2(17) . . . . ?
C21 C22 C23 C24 -1.1(17) . . . . ?
C19 C22 C23 C24 -179.1(10) . . . . ?
C20 N2 C24 C23 1.2(16) . . . . ?
Mn1 N2 C24 C23 178.5(9) 3_455 . . . ?
C22 C23 C24 N2 0.2(18) . . . . ?
