#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519584.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_1519584
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C26H35Cl3Mn2N13O21.50
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              1067
_journal_year                    2004
_chemical_formula_sum            'C26 H35 Cl3 Mn2 N13 O21.5'
_chemical_formula_weight         1089.90
_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
_cell_angle_alpha                88.34(2)
_cell_angle_beta                 80.737(12)
_cell_angle_gamma                86.262(14)
_cell_formula_units_Z            2
_cell_length_a                   9.1978(8)
_cell_length_b                   12.711(4)
_cell_length_c                   18.081(5)
_cell_measurement_reflns_used    8784
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2081.5(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39474
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_correction_T_min  0.8133
_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    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.719
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     632
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0943
_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)+(0.0951P)²+12.9094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2176
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                5809
_reflns_number_total             9493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-1067.cif
_cod_data_source_block           04src1116
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/1067)

More at:
http://ecrystals.chem.soton.ac.uk/1067/
;
_cod_original_cell_volume        2081.7(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H35 Cl3 Mn2 N13 O21.50'
_cod_database_code               1519584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.0660(7) 0.9807(6) 0.2291(4) 0.0431(17) Uani 1 1 d U . .
H1 H -0.0046 1.0061 0.2699 0.052 Uiso 1 1 calc R . .
C2 C 0.1194(8) 1.0503(7) 0.1738(5) 0.0517(19) Uani 1 1 d U . .
H2 H 0.0860 1.1226 0.1764 0.062 Uiso 1 1 calc R . .
C3 C 0.2210(8) 1.0150(6) 0.1150(5) 0.0470(18) Uani 1 1 d U . .
H3 H 0.2579 1.0619 0.0756 0.056 Uiso 1 1 calc R . .
C4 C 0.2689(8) 0.9100(6) 0.1137(4) 0.0419(16) Uani 1 1 d U . .
H4 H 0.3398 0.8831 0.0735 0.050 Uiso 1 1 calc R . .
C5 C 0.2116(7) 0.8448(6) 0.1720(4) 0.0363(14) Uani 1 1 d U . .
C6 C 0.2577(7) 0.7312(6) 0.1749(4) 0.0344(14) Uani 1 1 d U . .
C7 C 0.2029(7) 0.4968(5) 0.1779(3) 0.0309(13) Uani 1 1 d U . .
C8 C 0.2743(7) 0.3915(5) 0.1918(4) 0.0320(13) Uani 1 1 d U . .
C9 C 0.3177(8) 0.3162(6) 0.1377(4) 0.0414(16) Uani 1 1 d U . .
H9 H 0.2936 0.3262 0.0887 0.050 Uiso 1 1 calc R . .
C10 C 0.3965(8) 0.2263(6) 0.1564(4) 0.0446(17) Uani 1 1 d U . .
H10 H 0.4308 0.1750 0.1195 0.054 Uiso 1 1 calc R . .
C11 C 0.4263(8) 0.2103(6) 0.2290(4) 0.0400(16) Uani 1 1 d U . .
H11 H 0.4787 0.1479 0.2429 0.048 Uiso 1 1 calc R . .
C12 C 0.3767(7) 0.2885(5) 0.2800(4) 0.0306(13) Uani 1 1 d U . .
C13 C 0.4021(7) 0.2832(5) 0.3601(4) 0.0301(13) Uani 1 1 d U . .
C14 C 0.4664(7) 0.1972(5) 0.3936(4) 0.0325(14) Uani 1 1 d U . .
H14 H 0.5018 0.1361 0.3656 0.039 Uiso 1 1 calc R . .
C15 C 0.4782(7) 0.2018(5) 0.4679(4) 0.0344(14) Uani 1 1 d U . .
H15 H 0.5216 0.1434 0.4922 0.041 Uiso 1 1 calc R . .
C16 C 0.4259(7) 0.2933(5) 0.5083(3) 0.0303(13) Uani 1 1 d U . .
H16 H 0.4328 0.2977 0.5600 0.036 Uiso 1 1 calc R . .
C17 C 0.3648(6) 0.3757(5) 0.4712(3) 0.0249(12) Uani 1 1 d U . .
C18 C 0.3005(6) 0.4776(5) 0.5054(3) 0.0253(12) Uani 1 1 d U . .
C19 C 0.0919(7) 0.6816(5) 0.4464(3) 0.0293(13) Uani 1 1 d U . .
C20 C -0.0045(7) 0.7789(5) 0.4683(4) 0.0313(13) Uani 1 1 d U . .
C21 C -0.0307(8) 0.8158(5) 0.5402(4) 0.0374(15) Uani 1 1 d U . .
H21 H 0.0129 0.7799 0.5788 0.045 Uiso 1 1 calc R . .
C22 C -0.1220(8) 0.9066(6) 0.5554(4) 0.0430(17) Uani 1 1 d U . .
H22 H -0.1412 0.9344 0.6045 0.052 Uiso 1 1 calc R . .
C23 C -0.1840(7) 0.9553(5) 0.4982(5) 0.0427(17) Uani 1 1 d U . .
H23 H -0.2487 1.0165 0.5075 0.051 Uiso 1 1 calc R . .
C24 C -0.1519(7) 0.9153(5) 0.4282(4) 0.0396(15) Uani 1 1 d U . .
H24 H -0.1936 0.9509 0.3890 0.048 Uiso 1 1 calc R . .
N1 N 0.1095(6) 0.8786(5) 0.2279(3) 0.0365(12) Uani 1 1 d U . .
N2 N 0.3894(6) 0.6991(5) 0.1379(3) 0.0472(16) Uani 1 1 d U . .
H2A H 0.4190 0.6319 0.1386 0.057 Uiso 1 1 calc R . .
H2B H 0.4469 0.7451 0.1129 0.057 Uiso 1 1 calc R . .
N3 N 0.1634(6) 0.6712(4) 0.2136(3) 0.0304(11) Uani 1 1 d U . .
N4 N 0.2200(6) 0.5672(4) 0.2260(3) 0.0297(11) Uani 1 1 d U . .
N5 N 0.1380(7) 0.5147(5) 0.1181(3) 0.0431(15) Uani 1 1 d U . .
H5A H 0.1022 0.5785 0.1083 0.052 Uiso 1 1 calc R . .
H5B H 0.1307 0.4627 0.0880 0.052 Uiso 1 1 calc R . .
N6 N 0.3029(5) 0.3769(4) 0.2623(3) 0.0272(10) Uani 1 1 d U . .
N7 N 0.3525(5) 0.3710(4) 0.3981(3) 0.0240(10) Uani 1 1 d U . .
N8 N 0.3343(5) 0.5063(4) 0.5711(3) 0.0290(11) Uani 1 1 d U . .
H8A H 0.2963 0.5662 0.5913 0.035 Uiso 1 1 calc R . .
H8B H 0.3945 0.4653 0.5941 0.035 Uiso 1 1 calc R . .
N9 N 0.2139(5) 0.5311(4) 0.4669(3) 0.0274(11) Uani 1 1 d U . .
N10 N 0.1408(5) 0.6236(4) 0.4986(3) 0.0274(11) Uani 1 1 d U . .
N12 N -0.0631(6) 0.8270(4) 0.4118(3) 0.0340(12) Uani 1 1 d U . .
O1 O 0.1156(5) 0.6598(4) 0.3755(2) 0.0321(10) Uani 1 1 d U . .
O2 O -0.1952(5) 0.8237(4) 0.2554(3) 0.0461(13) Uani 1 1 d DU . .
O3 O -0.1332(5) 0.6139(5) 0.3073(3) 0.0551(15) Uani 1 1 d DU . .
O4 O 0.0153(5) 0.4366(4) 0.3617(2) 0.0309(10) Uani 1 1 d DU . .
O5 O 0.4538(5) 0.5914(4) 0.3296(3) 0.0340(10) Uani 1 1 d DU . .
Mn1 Mn -0.00389(10) 0.75092(8) 0.29981(6) 0.0326(3) Uani 1 1 d DU . .
Mn2 Mn 0.23834(10) 0.50872(8) 0.34495(5) 0.0261(2) Uani 1 1 d DU . .
H2WA H -0.201(5) 0.821(6) 0.2097(12) 0.039 Uiso 1 1 d D . .
H2WB H -0.279(3) 0.836(6) 0.279(2) 0.039 Uiso 1 1 d D . .
H3WA H -0.103(5) 0.556(2) 0.324(3) 0.039 Uiso 1 1 d D . .
H3WB H -0.220(3) 0.626(3) 0.329(3) 0.039 Uiso 1 1 d D . .
H4WA H 0.000(6) 0.394(4) 0.331(2) 0.039 Uiso 1 1 d D . .
H4WB H -0.018(6) 0.417(5) 0.4047(13) 0.039 Uiso 1 1 d D . .
H5WA H 0.507(5) 0.578(4) 0.289(2) 0.039 Uiso 1 1 d D . .
H5WB H 0.434(5) 0.6571(16) 0.330(3) 0.039 Uiso 1 1 d D . .
O11 O 0.3080(8) 0.8524(7) 0.3843(4) 0.093(2) Uani 1 1 d U . .
O12 O 0.4823(10) 0.8062(5) 0.2837(6) 0.111(3) Uani 1 1 d U . .
O13 O 0.3721(9) 0.9748(5) 0.2914(4) 0.079(2) Uani 1 1 d U . .
O14 O 0.5376(7) 0.9234(6) 0.3693(4) 0.083(2) Uani 1 1 d U . .
Cl11 Cl 0.42473(17) 0.88997(13) 0.33217(10) 0.0368(4) Uani 1 1 d U . .
O21 O 0.7069(8) 0.6836(7) 0.0724(7) 0.128(4) Uani 1 1 d U . .
O22 O 0.9233(10) 0.6245(6) 0.0061(4) 0.094(3) Uani 1 1 d U . .
O23 O 0.8436(10) 0.7993(6) -0.0005(4) 0.094(2) Uani 1 1 d U . .
O24 O 0.9242(9) 0.7281(5) 0.1052(4) 0.082(2) Uani 1 1 d U . .
Cl21 Cl 0.84912(19) 0.71063(14) 0.04669(9) 0.0382(4) Uani 1 1 d U . .
O31 O -0.0221(6) 1.2697(5) 0.2708(4) 0.0693(18) Uani 1 1 d U . .
O32 O -0.2674(6) 1.3348(5) 0.3039(4) 0.0628(16) Uani 1 1 d U . .
O33 O -0.1961(10) 1.2395(9) 0.1952(5) 0.130(3) Uani 1 1 d U . .
O34 O -0.2104(9) 1.1516(6) 0.2957(7) 0.133(4) Uani 1 1 d U . .
Cl33 Cl -0.1736(2) 1.2574(2) 0.26523(12) 0.0587(6) Uani 1 1 d U . .
C41 C 0.797(2) 0.0190(11) 0.1065(12) 0.168(7) Uani 1 1 d U . .
H41A H 0.8219 0.0737 0.0681 0.252 Uiso 1 1 calc R . .
H41B H 0.8733 -0.0391 0.0998 0.252 Uiso 1 1 calc R . .
H41C H 0.7922 0.0488 0.1563 0.252 Uiso 1 1 calc R . .
N41 N 0.6603(13) -0.0188(9) 0.0999(5) 0.096(3) Uani 1 1 d U . .
O41 O 0.5932(10) 0.0328(8) 0.0574(4) 0.111(3) Uani 1 1 d U . .
O42 O 0.6225(11) -0.1041(9) 0.1355(5) 0.129(4) Uani 1 1 d U . .
O71 O 0.6818(12) 0.5597(12) 0.2274(7) 0.068(4) Uani 0.50 1 d PDU A 1
H71A H 0.686(13) 0.493(2) 0.226(10) 0.102 Uiso 0.50 1 d PD B 1
H71B H 0.70(3) 0.582(12) 0.183(4) 0.102 Uiso 0.50 1 d PD C 1
C51 C 0.723(2) 0.3436(17) 0.0403(11) 0.073(5) Uani 0.50 1 d PU D 1
H51A H 0.7199 0.3073 0.0890 0.109 Uiso 0.50 1 calc PR D 1
H51B H 0.8211 0.3694 0.0240 0.109 Uiso 0.50 1 calc PR D 1
H51C H 0.7010 0.2943 0.0033 0.109 Uiso 0.50 1 calc PR D 1
N51 N 0.6091(12) 0.4354(10) 0.0471(8) 0.054(3) Uani 0.50 1 d PU D 1
O51 O 0.6097(11) 0.4554(13) -0.0201(8) 0.165(9) Uani 0.50 1 d PU D 1
O52 O 0.5616(13) 0.4725(9) 0.1081(7) 0.061(3) Uani 0.50 1 d PU D 1
C61 C 0.7163(17) 0.4176(14) 0.0789(9) 0.047(3) Uani 0.50 1 d PU E 2
H61A H 0.6638 0.3527 0.0879 0.070 Uiso 0.50 1 calc PR E 2
H61B H 0.8211 0.3999 0.0608 0.070 Uiso 0.50 1 calc PR E 2
H61C H 0.6743 0.4616 0.0413 0.070 Uiso 0.50 1 calc PR E 2
N61 N 0.7013(12) 0.4751(9) 0.1484(6) 0.036(2) Uani 0.50 1 d PU E 2
O61 O 0.5785(11) 0.4988(8) 0.1808(6) 0.042(2) Uani 0.50 1 d PU E 2
O62 O 0.8138(11) 0.4992(9) 0.1693(6) 0.049(3) Uani 0.50 1 d PU E 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
N1 C1 C2 122.4(7) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
C3 C2 C1 119.4(8) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 118.8(7) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 118.5(7) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 122.6(7) . .
N1 C5 C6 115.6(6) . .
C4 C5 C6 121.8(7) . .
N3 C6 N2 125.7(7) . .
N3 C6 C5 116.0(6) . .
N2 C6 C5 118.3(6) . .
N4 C7 N5 125.4(6) . .
N4 C7 C8 113.8(5) . .
N5 C7 C8 120.7(6) . .
N6 C8 C9 121.6(6) . .
N6 C8 C7 113.8(6) . .
C9 C8 C7 124.5(6) . .
C10 C9 C8 118.5(7) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
C9 C10 C11 120.4(7) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 117.4(7) . .
C12 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
N6 C12 C11 122.8(6) . .
N6 C12 C13 113.6(6) . .
C11 C12 C13 123.6(6) . .
N7 C13 C14 121.9(6) . .
N7 C13 C12 113.3(5) . .
C14 C13 C12 124.9(6) . .
C15 C14 C13 118.7(6) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 119.9(6) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
C17 C16 C15 118.2(6) . .
C17 C16 H16 120.9 . .
C15 C16 H16 120.9 . .
N7 C17 C16 122.0(6) . .
N7 C17 C18 112.5(5) . .
C16 C17 C18 125.5(6) . .
N9 C18 N8 125.4(6) . .
N9 C18 C17 114.5(5) . .
N8 C18 C17 120.1(5) . .
O1 C19 N10 124.8(6) . .
O1 C19 C20 116.3(5) . .
N10 C19 C20 118.8(6) . .
N12 C20 C21 122.8(6) . .
N12 C20 C19 114.5(6) . .
C21 C20 C19 122.7(6) . .
C20 C21 C22 118.7(6) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 118.7(7) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C24 C23 C22 119.4(6) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
N12 C24 C23 123.1(6) . .
N12 C24 H24 118.5 . .
C23 C24 H24 118.5 . .
C5 N1 C1 118.2(6) . .
C5 N1 Mn1 115.2(5) . .
C1 N1 Mn1 125.6(5) . .
C6 N2 H2A 120.0 . .
C6 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C6 N3 N4 114.4(5) . .
C6 N3 Mn1 116.1(5) . .
N4 N3 Mn1 120.7(4) . .
C7 N4 N3 117.2(5) . .
C7 N4 Mn2 117.1(4) . .
N3 N4 Mn2 119.9(4) . .
C7 N5 H5A 120.0 . .
C7 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C12 N6 C8 119.3(6) . .
C12 N6 Mn2 121.8(4) . .
C8 N6 Mn2 118.8(4) . .
C13 N7 C17 119.4(5) . .
C13 N7 Mn2 122.0(4) . .
C17 N7 Mn2 118.5(4) . .
C18 N8 H8A 120.0 . .
C18 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C18 N9 N10 117.4(5) . .
C18 N9 Mn2 119.7(4) . .
N10 N9 Mn2 119.8(3) . .
C19 N10 N9 109.3(5) . .
C20 N12 C24 117.2(6) . .
C20 N12 Mn1 115.9(4) . .
C24 N12 Mn1 126.8(5) . .
C19 O1 Mn1 119.4(4) . .
C19 O1 Mn2 116.2(4) . .
Mn1 O1 Mn2 122.9(2) . .
Mn1 O2 H2WA 121(3) . .
Mn1 O2 H2WB 127(3) . .
H2WA O2 H2WB 109(3) . .
Mn1 O3 H3WA 122(3) . .
Mn1 O3 H3WB 112(3) . .
H3WA O3 H3WB 107(3) . .
Mn2 O4 H4WA 118(3) . .
Mn2 O4 H4WB 117(3) . .
H4WA O4 H4WB 111(3) . .
Mn2 O5 H5WA 112(3) . .
Mn2 O5 H5WB 109(3) . .
H5WA O5 H5WB 107(3) . .
O1 Mn1 O3 83.24(19) . .
O1 Mn1 O2 157.76(18) . .
O3 Mn1 O2 82.0(2) . .
O1 Mn1 N3 82.58(17) . .
O3 Mn1 N3 89.6(2) . .
O2 Mn1 N3 113.8(2) . .
O1 Mn1 N12 73.50(18) . .
O3 Mn1 N12 105.2(2) . .
O2 Mn1 N12 94.5(2) . .
N3 Mn1 N12 149.81(19) . .
O1 Mn1 N1 119.19(18) . .
O3 Mn1 N1 148.3(2) . .
O2 Mn1 N1 81.29(19) . .
N3 Mn1 N1 73.0(2) . .
N12 Mn1 N1 102.7(2) . .
O1 Mn2 N9 69.80(17) . .
O1 Mn2 N7 140.23(17) . .
N9 Mn2 N7 70.46(18) . .
O1 Mn2 N6 149.68(17) . .
N9 Mn2 N6 138.28(19) . .
N7 Mn2 N6 69.25(18) . .
O1 Mn2 O4 86.58(17) . .
N9 Mn2 O4 89.47(17) . .
N7 Mn2 O4 94.42(17) . .
N6 Mn2 O4 83.27(17) . .
O1 Mn2 O5 89.71(17) . .
N9 Mn2 O5 89.53(18) . .
N7 Mn2 O5 88.62(16) . .
N6 Mn2 O5 99.84(18) . .
O4 Mn2 O5 176.27(17) . .
O1 Mn2 N4 82.90(17) . .
N9 Mn2 N4 152.34(19) . .
N7 Mn2 N4 136.51(19) . .
N6 Mn2 N4 69.33(19) . .
O4 Mn2 N4 93.40(17) . .
O5 Mn2 N4 85.84(17) . .
O13 Cl11 O11 109.6(5) . .
O13 Cl11 O14 109.0(4) . .
O11 Cl11 O14 110.6(4) . .
O13 Cl11 O12 110.4(5) . .
O11 Cl11 O12 107.8(5) . .
O14 Cl11 O12 109.4(6) . .
O21 Cl21 O24 111.6(6) . .
O21 Cl21 O23 108.5(6) . .
O24 Cl21 O23 111.6(5) . .
O21 Cl21 O22 107.4(6) . .
O24 Cl21 O22 107.6(4) . .
O23 Cl21 O22 110.0(5) . .
O33 Cl33 O32 115.9(5) . .
O33 Cl33 O31 113.5(5) . .
O32 Cl33 O31 112.1(4) . .
O33 Cl33 O34 95.8(7) . .
O32 Cl33 O34 110.5(5) . .
O31 Cl33 O34 107.5(5) . .
N41 C41 H41A 109.5 . .
N41 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N41 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O41 N41 O42 127.5(13) . .
O41 N41 C41 114.1(14) . .
O42 N41 C41 118.3(12) . .
H71A O71 H71B 107(3) . .
O52 N51 O51 140.2(13) . .
O52 N51 C51 120.2(13) . .
O51 N51 C51 98.9(12) . .
N61 C61 H61A 109.5 . .
N61 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N61 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O61 N61 O62 123.9(12) . .
O61 N61 C61 118.4(12) . .
O62 N61 C61 117.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.333(9) .
C1 C2 1.368(10) .
C1 H1 0.9500 .
C2 C3 1.364(12) .
C2 H2 0.9500 .
C3 C4 1.377(11) .
C3 H3 0.9500 .
C4 C5 1.380(9) .
C4 H4 0.9500 .
C5 N1 1.325(9) .
C5 C6 1.479(10) .
C6 N3 1.298(8) .
C6 N2 1.331(9) .
C7 N4 1.300(8) .
C7 N5 1.324(8) .
C7 C8 1.485(10) .
C8 N6 1.347(8) .
C8 C9 1.383(10) .
C9 C10 1.376(11) .
C9 H9 0.9500 .
C10 C11 1.389(10) .
C10 H10 0.9500 .
C11 C12 1.381(10) .
C11 H11 0.9500 .
C12 N6 1.332(8) .
C12 C13 1.502(9) .
C13 N7 1.343(8) .
C13 C14 1.380(9) .
C14 C15 1.369(9) .
C14 H14 0.9500 .
C15 C16 1.407(9) .
C15 H15 0.9500 .
C16 C17 1.366(8) .
C16 H16 0.9500 .
C17 N7 1.348(7) .
C17 C18 1.497(9) .
C18 N9 1.290(7) .
C18 N8 1.342(8) .
C19 O1 1.299(7) .
C19 N10 1.300(8) .
C19 C20 1.498(9) .
C20 N12 1.344(8) .
C20 C21 1.375(10) .
C21 C22 1.390(9) .
C21 H21 0.9500 .
C22 C23 1.374(11) .
C22 H22 0.9500 .
C23 C24 1.358(11) .
C23 H23 0.9500 .
C24 N12 1.355(9) .
C24 H24 0.9500 .
N1 Mn1 2.252(5) .
N2 H2A 0.8800 .
N2 H2B 0.8800 .
N3 N4 1.414(7) .
N3 Mn1 2.222(6) .
N4 Mn2 2.284(5) .
N5 H5A 0.8800 .
N5 H5B 0.8800 .
N6 Mn2 2.264(5) .
N7 Mn2 2.253(5) .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 N10 1.405(7) .
N9 Mn2 2.204(5) .
N12 Mn1 2.242(6) .
O1 Mn1 2.156(4) .
O1 Mn2 2.201(5) .
O2 Mn1 2.190(5) .
O2 H2WA 0.838(18) .
O2 H2WB 0.829(18) .
O3 Mn1 2.161(5) .
O3 H3WA 0.839(18) .
O3 H3WB 0.841(19) .
O4 Mn2 2.274(4) .
O4 H4WA 0.819(18) .
O4 H4WB 0.824(18) .
O5 Mn2 2.278(5) .
O5 H5WA 0.831(19) .
O5 H5WB 0.842(19) .
O11 Cl11 1.409(6) .
O12 Cl11 1.419(7) .
O13 Cl11 1.393(5) .
O14 Cl11 1.417(6) .
O21 Cl21 1.378(8) .
O22 Cl21 1.411(7) .
O23 Cl21 1.397(7) .
O24 Cl21 1.383(6) .
O31 Cl33 1.431(6) .
O32 Cl33 1.392(6) .
O33 Cl33 1.344(8) .
O34 Cl33 1.477(9) .
C41 N41 1.401(19) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
N41 O41 1.214(11) .
N41 O42 1.283(14) .
O71 H71A 0.84(2) .
O71 H71B 0.84(2) .
C51 N51 1.51(2) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
N51 O52 1.217(17) .
N51 O51 1.23(2) .
C61 N61 1.45(2) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
N61 O61 1.208(14) .
N61 O62 1.217(14) .
