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#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519748.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_1519748
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C58 H50 Cl4 Mn3 N26 O16
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1064
_journal_year                    2005
_chemical_formula_sum            'C58 H50 Cl4 Mn3 N26 O16'
_chemical_formula_weight         1673.86
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.060(3)
_cell_length_b                   22.060(3)
_cell_length_c                   19.537(3)
_cell_measurement_reflns_used    11300
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     9508(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61463
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3404
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5614
_refine_ls_number_restraints     362
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0871
_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)+(0.1555P)²+7.0254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2465
_refine_ls_wR_factor_ref         0.2819
_reflns_number_gt                3455
_reflns_number_total             5614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1064.cif
_cod_data_source_block           04src1026sq
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2005) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1064)

More at:
http://ecrystals.chem.soton.ac.uk/1064/
;
_cod_original_cell_volume        9507(2)
_cod_original_sg_symbol_Hall     '-P 4c 2ab '
_cod_original_sg_symbol_H-M      P4(2)/mbc
_cod_database_code               1519748
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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
C1 C 0.1996(4) 0.2499(4) 0.1560(3) 0.123(3) Uani 1 1 d U . .
H1 H 0.2155 0.2833 0.1310 0.148 Uiso 1 1 calc R . .
C2 C 0.2184(5) 0.1950(5) 0.1377(4) 0.171(4) Uani 1 1 d U . .
H2 H 0.2475 0.1892 0.1025 0.206 Uiso 1 1 calc R . .
C3 C 0.1928(6) 0.1457(4) 0.1735(4) 0.178(4) Uani 1 1 d U . .
H3 H 0.2043 0.1056 0.1614 0.214 Uiso 1 1 calc R . .
C4 C 0.1503(5) 0.1544(4) 0.2272(4) 0.149(4) Uani 1 1 d U . .
H4 H 0.1318 0.1218 0.2511 0.179 Uiso 1 1 calc R . .
C5 C 0.1377(4) 0.2165(3) 0.2420(3) 0.104(2) Uani 1 1 d U . .
C6 C 0.0934(3) 0.2320(2) 0.2982(3) 0.0822(17) Uani 1 1 d U . .
C7 C 0.0628(4) 0.1903(3) 0.3372(3) 0.0946(19) Uani 1 1 d U . .
H7 H 0.0678 0.1481 0.3295 0.114 Uiso 1 1 calc R . .
C8 C 0.0246(3) 0.2114(3) 0.3882(3) 0.0837(16) Uani 1 1 d U . .
H8 H 0.0027 0.1837 0.4160 0.100 Uiso 1 1 calc R . .
C9 C 0.0186(2) 0.2718(2) 0.3981(3) 0.0627(12) Uani 1 1 d U . .
H9 H -0.0072 0.2869 0.4331 0.075 Uiso 1 1 calc R . .
C10 C 0.0503(2) 0.3110(2) 0.3569(2) 0.0513(10) Uani 1 1 d U . .
C11 C 0.04746(19) 0.37818(19) 0.36134(19) 0.0441(9) Uani 1 1 d U . .
C12 C 0.12696(19) 0.5020(2) 0.3164(2) 0.0482(10) Uani 1 1 d U . .
C13 C 0.12305(18) 0.5620(2) 0.2844(2) 0.0471(10) Uani 1 1 d U . .
C14 C 0.1670(2) 0.6052(3) 0.2865(3) 0.0781(16) Uani 1 1 d U . .
H14 H 0.2029 0.5993 0.3124 0.094 Uiso 1 1 calc R . .
C15 C 0.1579(3) 0.6579(3) 0.2500 0.090(3) Uani 1 2 d SU . .
H15 H 0.1884 0.6884 0.2500 0.108 Uiso 1 2 calc SR . .
N1 N 0.1600(3) 0.2628(2) 0.2071(2) 0.0992(19) Uani 1 1 d U . .
N2 N 0.0877(2) 0.29103(17) 0.30870(18) 0.0640(11) Uani 1 1 d U . .
N3 N 0.00339(16) 0.40371(15) 0.39758(17) 0.0510(9) Uani 1 1 d U . .
H3A H 0.0003 0.4434 0.3993 0.061 Uiso 1 1 calc R . .
H3B H -0.0227 0.3809 0.4199 0.061 Uiso 1 1 calc R . .
N4 N 0.08847(16) 0.40681(15) 0.32650(18) 0.0474(8) Uani 1 1 d U . .
N5 N 0.07753(15) 0.46896(15) 0.31644(15) 0.0411(8) Uani 1 1 d U . .
N6 N 0.18041(16) 0.4813(2) 0.33836(19) 0.0609(11) Uani 1 1 d U . .
H6A H 0.1835 0.4439 0.3538 0.073 Uiso 1 1 calc R . .
H6B H 0.2125 0.5050 0.3374 0.073 Uiso 1 1 calc R . .
N7 N 0.07110(15) 0.57110(15) 0.2500 0.0422(11) Uani 1 2 d SU . .
Mn1 Mn 0.14412(3) 0.35588(3) 0.2500 0.0658(4) Uani 1 2 d SU . .
Mn2 Mn 0.0000 0.5000 0.2500 0.0371(3) Uani 1 4 d SU . .
O21 O 0.1152(2) 0.3095(2) 0.05898(18) 0.0933(13) Uani 1 1 d DU . .
O22 O 0.2042(3) 0.3004(6) 0.0000 0.177(5) Uani 1 2 d SDU . .
O23 O 0.1497(6) 0.3935(4) 0.0000 0.192(5) Uani 1 2 d SDU . .
Cl21 Cl 0.14632(10) 0.32845(11) 0.0000 0.0771(6) Uani 1 2 d SDU . .
O31 O 0.8473(2) 0.3879(3) 0.0595(3) 0.0813(19) Uani 0.720(8) 1 d PDU . 1
O32 O 0.8162(6) 0.3051(4) 0.0000 0.100(4) Uani 0.720(8) 2 d SPDU . 1
O33 O 0.7572(3) 0.3969(3) 0.0000 0.0653(19) Uani 0.720(8) 2 d SPDU . 1
Cl31 Cl 0.81716(17) 0.37046(12) 0.0000 0.0536(9) Uani 0.720(8) 2 d SPDU . 1
O36 O 0.8918(11) 0.3398(11) 0.0558(9) 0.260(16) Uani 0.280(8) 1 d PDU . 2
O37 O 0.8033(12) 0.3188(13) 0.0000 0.155(15) Uani 0.280(8) 2 d SPDU . 2
O38 O 0.8437(11) 0.4198(6) 0.0000 0.109(8) Uani 0.280(8) 2 d SPDU . 2
Cl36 Cl 0.8555(5) 0.3566(3) 0.0000 0.063(2) Uani 0.280(8) 2 d SPDU . 2
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'
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'
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
C2 C1 N1 126.1(9) . .
C2 C1 H1 116.9 . .
N1 C1 H1 116.9 . .
C1 C2 C3 116.4(8) . .
C1 C2 H2 121.8 . .
C3 C2 H2 121.8 . .
C2 C3 C4 121.7(7) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C5 114.1(9) . .
C3 C4 H4 122.9 . .
C5 C4 H4 122.9 . .
N1 C5 C4 124.3(7) . .
N1 C5 C6 116.2(5) . .
C4 C5 C6 119.4(8) . .
N2 C6 C7 121.7(5) . .
N2 C6 C5 113.4(6) . .
C7 C6 C5 124.9(5) . .
C6 C7 C8 118.3(5) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
C9 C8 C7 119.5(6) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 119.2(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 121.5(4) . .
N2 C10 C11 113.6(4) . .
C9 C10 C11 124.9(4) . .
N4 C11 N3 125.8(4) . .
N4 C11 C10 115.2(4) . .
N3 C11 C10 119.0(4) . .
N5 C12 N6 122.9(4) . .
N5 C12 C13 117.0(4) . .
N6 C12 C13 119.9(4) . .
N7 C13 C14 121.2(4) . .
N7 C13 C12 113.4(4) . .
C14 C13 C12 125.3(4) . .
C13 C14 C15 118.2(5) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C14 C15 C14 120.8(7) 7_455 .
C14 C15 H15 119.6 7_455 .
C14 C15 H15 119.6 . .
C5 N1 C1 117.2(6) . .
C5 N1 Mn1 117.0(3) . .
C1 N1 Mn1 124.6(6) . .
C6 N2 C10 119.8(5) . .
C6 N2 Mn1 120.0(4) . .
C10 N2 Mn1 120.1(3) . .
C11 N3 H3A 120.0 . .
C11 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C11 N4 N5 115.4(3) . .
C11 N4 Mn1 119.3(3) . .
N5 N4 Mn1 119.4(2) . .
C12 N5 N4 113.5(3) . .
C12 N5 Mn2 117.5(3) . .
N4 N5 Mn2 120.5(2) . .
C12 N6 H6A 120.0 . .
C12 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C13 N7 C13 120.3(5) . 7_455
C13 N7 Mn2 119.8(2) . .
C13 N7 Mn2 119.8(2) 7_455 .
N2 Mn1 N2 173.2(2) 8 .
N2 Mn1 N4 70.74(13) 8 8
N2 Mn1 N4 114.69(14) . 8
N2 Mn1 N4 114.69(14) 8 .
N2 Mn1 N4 70.74(13) . .
N4 Mn1 N4 83.98(17) 8 .
N2 Mn1 N1 102.69(19) 8 .
N2 Mn1 N1 72.00(18) . .
N4 Mn1 N1 109.31(14) 8 .
N4 Mn1 N1 142.63(18) . .
N2 Mn1 N1 72.00(18) 8 8
N2 Mn1 N1 102.69(19) . 8
N4 Mn1 N1 142.63(18) 8 8
N4 Mn1 N1 109.31(14) . 8
N1 Mn1 N1 81.6(3) . 8
N7 Mn2 N7 180.0 . 2_565
N7 Mn2 N5 71.23(8) . 7_455
N7 Mn2 N5 108.77(8) 2_565 7_455
N7 Mn2 N5 71.23(8) . .
N7 Mn2 N5 108.77(8) 2_565 .
N5 Mn2 N5 142.45(17) 7_455 .
N7 Mn2 N5 108.77(8) . 2_565
N7 Mn2 N5 71.23(8) 2_565 2_565
N5 Mn2 N5 82.56(16) 7_455 2_565
N5 Mn2 N5 109.67(15) . 2_565
N7 Mn2 N5 108.77(8) . 8
N7 Mn2 N5 71.23(8) 2_565 8
N5 Mn2 N5 109.67(15) 7_455 8
N5 Mn2 N5 82.56(16) . 8
N5 Mn2 N5 142.45(17) 2_565 8
O21 Cl21 O21 110.2(4) 10 .
O21 Cl21 O22 108.1(3) 10 .
O21 Cl21 O22 108.1(3) . .
O21 Cl21 O23 108.8(3) 10 .
O21 Cl21 O23 108.8(3) . .
O22 Cl21 O23 112.9(7) . .
O31 Cl31 O31 113.1(5) . 10
O31 Cl31 O32 106.5(4) . .
O31 Cl31 O32 106.5(4) 10 .
O31 Cl31 O33 108.9(3) . .
O31 Cl31 O33 108.9(3) 10 .
O32 Cl31 O33 113.0(6) . .
O36 Cl36 O36 102(2) . 10
O36 Cl36 O38 111.3(11) . .
O36 Cl36 O38 111.3(11) 10 .
O36 Cl36 O37 108.0(12) . .
O36 Cl36 O37 108.0(12) 10 .
O38 Cl36 O37 115.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.329(10) .
C1 N1 1.356(8) .
C1 H1 0.9500 .
C2 C3 1.411(16) .
C2 H2 0.9500 .
C3 C4 1.420(13) .
C3 H3 0.9500 .
C4 C5 1.427(9) .
C4 H4 0.9500 .
C5 N1 1.324(9) .
C5 C6 1.508(9) .
C6 N2 1.325(6) .
C6 C7 1.371(9) .
C7 C8 1.386(9) .
C7 H7 0.9500 .
C8 C9 1.352(7) .
C8 H8 0.9500 .
C9 C10 1.374(6) .
C9 H9 0.9500 .
C10 N2 1.326(6) .
C10 C11 1.485(6) .
C11 N4 1.296(5) .
C11 N3 1.328(5) .
C12 N5 1.311(5) .
C12 N6 1.336(6) .
C12 C13 1.467(6) .
C13 N7 1.343(5) .
C13 C14 1.360(7) .
C14 C15 1.378(7) .
C14 H14 0.9500 .
C15 C14 1.378(7) 7_455
C15 H15 0.9500 .
N1 Mn1 2.246(5) .
N2 Mn1 2.217(4) .
N3 H3A 0.8800 .
N3 H3B 0.8800 .
N4 N5 1.406(5) .
N4 Mn1 2.237(3) .
N5 Mn2 2.254(3) .
N6 H6A 0.8800 .
N6 H6B 0.8800 .
N7 C13 1.343(5) 7_455
N7 Mn2 2.218(5) .
Mn1 N2 2.217(4) 8
Mn1 N4 2.237(3) 8
Mn1 N1 2.246(5) 8
Mn2 N7 2.218(5) 2_565
Mn2 N5 2.254(3) 7_455
Mn2 N5 2.254(3) 2_565
Mn2 N5 2.254(3) 8
O21 Cl21 1.405(4) .
O22 Cl21 1.419(7) .
O23 Cl21 1.436(8) .
Cl21 O21 1.405(4) 10
O31 Cl31 1.394(5) .
O32 Cl31 1.442(9) .
O33 Cl31 1.446(7) .
Cl31 O31 1.394(5) 10
O36 Cl36 1.402(11) .
O37 Cl36 1.421(13) .
O38 Cl36 1.420(12) .
Cl36 O36 1.402(11) 10
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139045236
