#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512661.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_1512661
loop_
_publ_author_name
'Bao-Lin Liu'
'Yan-Xia Wang'
'Fan-Hong Kong'
'Ruo-Jie Tao'
_publ_section_title
;
 A novel heterohexanuclear Schiff base complex: Synthesis, structure and
 magnetic properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              469
_journal_page_last               472
_journal_paper_doi               10.1016/j.ica.2012.03.049
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C64 H68 Cu4 Mn2 N12 O20, 2(C H4 O)'
_chemical_formula_sum            'C66 H76 Cu4 Mn2 N12 O22'
_chemical_formula_weight         1753.43
_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                96.9220(10)
_cell_angle_beta                 106.4860(10)
_cell_angle_gamma                90.3960(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0958(6)
_cell_length_b                   13.3245(8)
_cell_length_c                   13.5004(8)
_cell_measurement_reflns_used    5142
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.24
_cell_volume                     1727.13(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8988
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.578
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+2.2037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                5359
_reflns_number_total             6083
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ICA-2012-392-469-472.cif
_cod_data_source_block           915
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               1512661
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
Cu1 Cu 1.07120(6) 0.20003(4) 0.52057(4) 0.03228(18) Uani 1 1 d .
Cu2 Cu 0.74785(6) 0.14598(4) 0.03561(4) 0.03285(18) Uani 1 1 d .
Mn1 Mn 0.87752(7) 0.12257(5) 0.27490(5) 0.02934(19) Uani 1 1 d .
N1 N 1.0439(4) 0.3416(3) 0.5642(3) 0.0342(9) Uani 1 1 d .
N2 N 1.2712(4) 0.2463(3) 0.5644(3) 0.0407(10) Uani 1 1 d .
H2 H 1.2890 0.2721 0.5099 0.049 Uiso 1 1 calc R
N3 N 1.1442(4) 0.0613(3) 0.5011(3) 0.0343(9) Uani 1 1 d .
H3A H 1.1387 0.0266 0.5531 0.041 Uiso 1 1 calc R
H3B H 1.0940 0.0269 0.4403 0.041 Uiso 1 1 calc R
N4 N 0.5559(5) 0.3416(4) 0.0737(5) 0.0592(14) Uani 1 1 d .
N5 N 0.6470(4) 0.2459(3) -0.0522(3) 0.0431(10) Uani 1 1 d D
H6A H 0.6652 0.3074 -0.0126 0.052 Uiso 1 1 calc R
N6 N 0.7587(4) 0.0791(3) -0.0966(3) 0.0352(9) Uani 1 1 d .
O1 O 0.4799(4) 0.0617(4) 0.3082(4) 0.0688(13) Uani 1 1 d .
O2 O 0.6793(4) 0.0705(3) 0.2726(3) 0.0455(9) Uani 1 1 d .
O3 O 0.8762(3) 0.1761(2) 0.4398(2) 0.0307(7) Uani 1 1 d .
O4 O 1.1939(4) 0.3502(3) 0.3765(3) 0.0484(9) Uani 1 1 d .
O5 O 1.0618(3) 0.2108(2) 0.3191(3) 0.0354(7) Uani 1 1 d .
O6 O 0.8072(3) 0.2354(2) 0.1697(2) 0.0313(7) Uani 1 1 d .
O7 O 0.8427(4) 0.0439(2) 0.1123(2) 0.0331(7) Uani 1 1 d .
O8 O 0.9649(4) -0.0163(2) 0.3044(2) 0.0436(9) Uani 1 1 d .
O9 O 0.9270(5) -0.1785(3) 0.3046(3) 0.0614(12) Uani 1 1 d .
O1W O 0.5455(5) 0.0828(5) 0.0737(4) 0.0812(16) Uani 1 1 d .
H1WA H 0.5646 0.0862 0.1396 0.097 Uiso 1 1 d R
H1WB H 0.4580 0.0815 0.0493 0.097 Uiso 1 1 d R
C1 C 0.5936(5) 0.1039(4) 0.3217(4) 0.0385(11) Uani 1 1 d .
C2 C 0.6331(5) 0.1992(4) 0.3969(4) 0.0340(10) Uani 1 1 d .
C3 C 0.5252(6) 0.2578(4) 0.4107(5) 0.0463(13) Uani 1 1 d .
H3 H 0.4349 0.2339 0.3774 0.056 Uiso 1 1 calc R
C4 C 0.5472(6) 0.3507(5) 0.4726(5) 0.0550(15) Uani 1 1 d .
H4 H 0.4730 0.3877 0.4821 0.066 Uiso 1 1 calc R
C5 C 0.6800(6) 0.3869(4) 0.5193(5) 0.0483(13) Uani 1 1 d .
H5A H 0.6955 0.4504 0.5587 0.058 Uiso 1 1 calc R
C6 C 0.7934(5) 0.3307(4) 0.5094(4) 0.0345(10) Uani 1 1 d .
C7 C 0.7723(5) 0.2333(3) 0.4491(3) 0.0298(10) Uani 1 1 d .
C8 C 0.9280(5) 0.3805(4) 0.5591(4) 0.0370(11) Uani 1 1 d .
H8 H 0.9297 0.4469 0.5901 0.044 Uiso 1 1 calc R
C9 C 1.1733(6) 0.4023(4) 0.6147(4) 0.0459(13) Uani 1 1 d .
H9A H 1.1637 0.4471 0.6742 0.055 Uiso 1 1 calc R
H9B H 1.1950 0.4431 0.5661 0.055 Uiso 1 1 calc R
C10 C 1.2876(6) 0.3295(4) 0.6495(5) 0.0511(14) Uani 1 1 d .
H10A H 1.3774 0.3641 0.6647 0.061 Uiso 1 1 calc R
H10B H 1.2809 0.3035 0.7121 0.061 Uiso 1 1 calc R
C11 C 1.3569(5) 0.1582(4) 0.5855(5) 0.0484(14) Uani 1 1 d .
H11A H 1.3607 0.1396 0.6535 0.058 Uiso 1 1 calc R
H11B H 1.4504 0.1735 0.5840 0.058 Uiso 1 1 calc R
C12 C 1.2900(5) 0.0733(4) 0.5012(4) 0.0437(12) Uani 1 1 d .
H12A H 1.2947 0.0894 0.4341 0.052 Uiso 1 1 calc R
H12B H 1.3373 0.0111 0.5149 0.052 Uiso 1 1 calc R
C13 C 1.0918(5) 0.3026(3) 0.3150(3) 0.0293(10) Uani 1 1 d .
C14 C 1.0017(5) 0.3573(3) 0.2303(3) 0.0285(9) Uani 1 1 d .
C15 C 1.0583(5) 0.4485(4) 0.2151(4) 0.0357(11) Uani 1 1 d .
H15 H 1.1450 0.4715 0.2584 0.043 Uiso 1 1 calc R
C16 C 0.9915(6) 0.5054(4) 0.1391(4) 0.0427(12) Uani 1 1 d .
H16 H 1.0327 0.5652 0.1306 0.051 Uiso 1 1 calc R
C17 C 0.8620(6) 0.4721(4) 0.0755(4) 0.0415(12) Uani 1 1 d .
H17 H 0.8152 0.5105 0.0243 0.050 Uiso 1 1 calc R
C18 C 0.8009(5) 0.3829(4) 0.0866(4) 0.0360(11) Uani 1 1 d .
C19 C 0.8698(5) 0.3226(3) 0.1640(3) 0.0278(9) Uani 1 1 d .
C20 C 0.6585(6) 0.3634(5) 0.0262(5) 0.0567(15) Uani 1 1 d D
H20 H 0.6339 0.3653 -0.0453 0.068 Uiso 1 1 calc R
C21 C 0.4361(7) 0.2884(6) -0.0076(7) 0.079(2) Uani 1 1 d .
H21A H 0.3711 0.3368 -0.0391 0.094 Uiso 1 1 calc R
H21B H 0.3886 0.2424 0.0227 0.094 Uiso 1 1 calc R
C22 C 0.4944(6) 0.2301(5) -0.0888(5) 0.0629(17) Uani 1 1 d .
H22A H 0.4689 0.1587 -0.0967 0.075 Uiso 1 1 calc R
H22B H 0.4579 0.2547 -0.1556 0.075 Uiso 1 1 calc R
C23 C 0.7119(6) 0.2490(4) -0.1347(4) 0.0484(14) Uani 1 1 d .
H23A H 0.8056 0.2777 -0.1067 0.058 Uiso 1 1 calc R
H23B H 0.6601 0.2898 -0.1862 0.058 Uiso 1 1 calc R
C24 C 0.7125(6) 0.1401(4) -0.1833(4) 0.0462(13) Uani 1 1 d .
H24A H 0.6206 0.1171 -0.2264 0.055 Uiso 1 1 calc R
H24B H 0.7752 0.1344 -0.2262 0.055 Uiso 1 1 calc R
C25 C 0.8011(5) -0.0097(4) -0.1116(4) 0.0358(11) Uani 1 1 d .
H25 H 0.8040 -0.0330 -0.1787 0.043 Uiso 1 1 calc R
C26 C 0.8448(5) -0.0773(4) -0.0340(3) 0.0312(10) Uani 1 1 d .
C27 C 0.8705(5) -0.1759(4) -0.0700(4) 0.0387(11) Uani 1 1 d .
H27 H 0.8617 -0.1929 -0.1405 0.046 Uiso 1 1 calc R
C28 C 0.9080(6) -0.2484(4) -0.0048(4) 0.0408(12) Uani 1 1 d .
H28 H 0.9239 -0.3138 -0.0303 0.049 Uiso 1 1 calc R
C29 C 0.9219(5) -0.2219(4) 0.1002(4) 0.0344(10) Uani 1 1 d .
H29 H 0.9445 -0.2714 0.1446 0.041 Uiso 1 1 calc R
C30 C 0.9032(5) -0.1245(3) 0.1417(3) 0.0276(9) Uani 1 1 d .
C31 C 0.8628(4) -0.0492(3) 0.0747(3) 0.0268(9) Uani 1 1 d .
C32 C 0.9322(5) -0.1058(3) 0.2588(4) 0.0329(10) Uani 1 1 d .
O10 O 0.4755(8) 0.5134(4) 0.1748(5) 0.0953(19) Uani 1 1 d .
H10 H 0.4948 0.4699 0.1334 0.143 Uiso 1 1 calc R
C33 C 0.4266(13) 0.4696(10) 0.2405(10) 0.133(4) Uani 1 1 d U
H33A H 0.4964 0.4294 0.2795 0.200 Uiso 1 1 calc R
H33B H 0.3470 0.4269 0.2025 0.200 Uiso 1 1 calc R
H33C H 0.4008 0.5205 0.2875 0.200 Uiso 1 1 calc 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'
Cu Cu 0.3201 1.2651 '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_3
N1 Cu1 O3 92.42(15) .
N1 Cu1 N2 83.26(18) .
O3 Cu1 N2 161.93(16) .
N1 Cu1 N3 166.12(17) .
O3 Cu1 N3 101.26(15) .
N2 Cu1 N3 84.37(17) .
N1 Cu1 O9 83.77(15) 2_756
O3 Cu1 O9 104.02(16) 2_756
N2 Cu1 O9 92.98(18) 2_756
N3 Cu1 O9 90.60(15) 2_756
O7 Cu2 N6 93.92(15) .
O7 Cu2 O6 85.36(13) .
N6 Cu2 O6 157.63(16) .
O7 Cu2 N5 176.38(16) .
N6 Cu2 N5 82.63(18) .
O6 Cu2 N5 98.25(16) .
O7 Cu2 O1W 85.54(17) .
N6 Cu2 O1W 109.83(17) .
O6 Cu2 O1W 92.43(15) .
N5 Cu2 O1W 94.55(19) .
O8 Mn1 O5 97.41(14) .
O8 Mn1 O2 93.34(16) .
O5 Mn1 O2 159.60(14) .
O8 Mn1 O6 150.18(13) .
O5 Mn1 O6 83.08(12) .
O2 Mn1 O6 96.07(14) .
O8 Mn1 O7 78.83(12) .
O5 Mn1 O7 109.60(13) .
O2 Mn1 O7 89.44(13) .
O6 Mn1 O7 73.05(11) .
O8 Mn1 O3 96.64(12) .
O5 Mn1 O3 82.79(12) .
O2 Mn1 O3 78.78(12) .
O6 Mn1 O3 112.92(12) .
O7 Mn1 O3 167.16(12) .
C8 N1 C9 120.1(4) .
C8 N1 Cu1 125.6(3) .
C9 N1 Cu1 114.1(3) .
C11 N2 C10 117.7(4) .
C11 N2 Cu1 109.0(3) .
C10 N2 Cu1 106.4(3) .
C11 N2 H2 107.8 .
C10 N2 H2 107.8 .
Cu1 N2 H2 107.8 .
C12 N3 Cu1 108.0(3) .
C12 N3 H3A 110.1 .
Cu1 N3 H3A 110.1 .
C12 N3 H3B 110.1 .
Cu1 N3 H3B 110.1 .
H3A N3 H3B 108.4 .
C20 N4 C21 108.4(6) .
C23 N5 C22 114.4(5) .
C23 N5 Cu2 105.9(3) .
C22 N5 Cu2 115.7(4) .
C23 N5 H6A 106.8 .
C22 N5 H6A 106.8 .
Cu2 N5 H6A 106.8 .
C25 N6 C24 120.8(4) .
C25 N6 Cu2 125.2(3) .
C24 N6 Cu2 114.1(3) .
C1 O2 Mn1 132.7(3) .
C7 O3 Cu1 126.4(3) .
C7 O3 Mn1 115.5(3) .
Cu1 O3 Mn1 105.70(14) .
C13 O5 Mn1 134.1(3) .
C19 O6 Cu2 113.6(3) .
C19 O6 Mn1 129.6(3) .
Cu2 O6 Mn1 99.69(13) .
C31 O7 Cu2 127.0(3) .
C31 O7 Mn1 133.0(3) .
Cu2 O7 Mn1 99.53(13) .
C32 O8 Mn1 132.3(3) .
C32 O9 Cu1 134.8(3) 2_756
Cu2 O1W H1WA 107.0 .
Cu2 O1W H1WB 139.1 .
H1WA O1W H1WB 107.7 .
O1 C1 O2 122.5(5) .
O1 C1 C2 119.0(5) .
O2 C1 C2 118.4(4) .
C3 C2 C7 119.8(5) .
C3 C2 C1 116.3(4) .
C7 C2 C1 123.8(4) .
C4 C3 C2 122.4(5) .
C4 C3 H3 118.8 .
C2 C3 H3 118.8 .
C5 C4 C3 118.7(5) .
C5 C4 H4 120.7 .
C3 C4 H4 120.7 .
C4 C5 C6 121.6(5) .
C4 C5 H5A 119.2 .
C6 C5 H5A 119.2 .
C5 C6 C7 120.2(5) .
C5 C6 C8 115.6(4) .
C7 C6 C8 124.1(4) .
O3 C7 C2 120.4(4) .
O3 C7 C6 122.5(4) .
C2 C7 C6 117.1(4) .
N1 C8 C6 125.9(4) .
N1 C8 H8 117.0 .
C6 C8 H8 117.0 .
N1 C9 C10 107.7(4) .
N1 C9 H9A 110.2 .
C10 C9 H9A 110.2 .
N1 C9 H9B 110.2 .
C10 C9 H9B 110.2 .
H9A C9 H9B 108.5 .
N2 C10 C9 107.7(4) .
N2 C10 H10A 110.2 .
C9 C10 H10A 110.2 .
N2 C10 H10B 110.2 .
C9 C10 H10B 110.2 .
H10A C10 H10B 108.5 .
N2 C11 C12 106.5(4) .
N2 C11 H11A 110.4 .
C12 C11 H11A 110.4 .
N2 C11 H11B 110.4 .
C12 C11 H11B 110.4 .
H11A C11 H11B 108.6 .
N3 C12 C11 107.4(4) .
N3 C12 H12A 110.2 .
C11 C12 H12A 110.2 .
N3 C12 H12B 110.2 .
C11 C12 H12B 110.2 .
H12A C12 H12B 108.5 .
O4 C13 O5 123.1(4) .
O4 C13 C14 117.4(4) .
O5 C13 C14 119.4(4) .
C15 C14 C19 118.3(4) .
C15 C14 C13 115.9(4) .
C19 C14 C13 125.8(4) .
C16 C15 C14 122.9(5) .
C16 C15 H15 118.5 .
C14 C15 H15 118.5 .
C15 C16 C17 118.7(5) .
C15 C16 H16 120.7 .
C17 C16 H16 120.7 .
C18 C17 C16 121.0(5) .
C18 C17 H17 119.5 .
C16 C17 H17 119.5 .
C17 C18 C19 120.8(5) .
C17 C18 C20 115.8(5) .
C19 C18 C20 122.8(5) .
O6 C19 C14 123.5(4) .
O6 C19 C18 118.3(4) .
C14 C19 C18 118.2(4) .
N4 C20 C18 121.2(6) .
N4 C20 H20 119.4 .
C18 C20 H20 119.4 .
N4 C21 C22 106.6(5) .
N4 C21 H21A 110.4 .
C22 C21 H21A 110.4 .
N4 C21 H21B 110.4 .
C22 C21 H21B 110.4 .
H21A C21 H21B 108.6 .
N5 C22 C21 107.5(5) .
N5 C22 H22A 110.2 .
C21 C22 H22A 110.2 .
N5 C22 H22B 110.2 .
C21 C22 H22B 110.2 .
H22A C22 H22B 108.5 .
N5 C23 C24 106.2(4) .
N5 C23 H23A 110.5 .
C24 C23 H23A 110.5 .
N5 C23 H23B 110.5 .
C24 C23 H23B 110.5 .
H23A C23 H23B 108.7 .
N6 C24 C23 106.7(4) .
N6 C24 H24A 110.4 .
C23 C24 H24A 110.4 .
N6 C24 H24B 110.4 .
C23 C24 H24B 110.4 .
H24A C24 H24B 108.6 .
N6 C25 C26 125.8(4) .
N6 C25 H25 117.1 .
C26 C25 H25 117.1 .
C27 C26 C31 119.6(4) .
C27 C26 C25 116.3(4) .
C31 C26 C25 124.1(4) .
C28 C27 C26 122.0(4) .
C28 C27 H27 119.0 .
C26 C27 H27 119.0 .
C27 C28 C29 118.4(4) .
C27 C28 H28 120.8 .
C29 C28 H28 120.8 .
C28 C29 C30 122.5(4) .
C28 C29 H29 118.7 .
C30 C29 H29 118.7 .
C29 C30 C31 119.5(4) .
C29 C30 C32 116.2(4) .
C31 C30 C32 124.2(4) .
O7 C31 C30 120.6(4) .
O7 C31 C26 121.5(4) .
C30 C31 C26 117.8(4) .
O9 C32 O8 123.5(4) .
O9 C32 C30 117.8(4) .
O8 C32 C30 118.6(4) .
C33 O10 H10 109.5 .
O10 C33 H33A 109.5 .
O10 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
O10 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.952(4) .
Cu1 O3 1.964(3) .
Cu1 N2 2.006(4) .
Cu1 N3 2.011(4) .
Cu1 O9 2.407(4) 2_756
Cu2 O7 1.906(3) .
Cu2 N6 1.928(4) .
Cu2 O6 1.977(3) .
Cu2 N5 1.983(4) .
Cu2 O1W 2.414(5) .
Mn1 O8 2.089(3) .
Mn1 O5 2.090(3) .
Mn1 O2 2.104(4) .
Mn1 O6 2.177(3) .
Mn1 O7 2.246(3) .
Mn1 O3 2.258(3) .
N1 C8 1.271(7) .
N1 C9 1.474(6) .
N2 C11 1.470(7) .
N2 C10 1.471(7) .
N2 H2 0.9100 .
N3 C12 1.479(6) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 C20 1.409(8) .
N4 C21 1.489(9) .
N5 C23 1.448(7) .
N5 C22 1.483(7) .
N5 H6A 0.9100 .
N6 C25 1.274(6) .
N6 C24 1.475(6) .
O1 C1 1.231(6) .
O2 C1 1.283(6) .
O3 C7 1.326(6) .
O4 C13 1.239(6) .
O5 C13 1.270(6) .
O6 C19 1.340(5) .
O7 C31 1.322(5) .
O8 C32 1.269(6) .
O9 C32 1.219(6) .
O9 Cu1 2.407(4) 2_756
O1W H1WA 0.8500 .
O1W H1WB 0.8499 .
C1 C2 1.502(7) .
C2 C3 1.387(7) .
C2 C7 1.425(7) .
C3 C4 1.386(8) .
C3 H3 0.9300 .
C4 C5 1.365(8) .
C4 H4 0.9300 .
C5 C6 1.401(7) .
C5 H5A 0.9300 .
C6 C7 1.428(6) .
C6 C8 1.448(7) .
C8 H8 0.9300 .
C9 C10 1.520(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.508(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.512(6) .
C14 C15 1.401(7) .
C14 C19 1.416(7) .
C15 C16 1.372(7) .
C15 H15 0.9300 .
C16 C17 1.381(8) .
C16 H16 0.9300 .
C17 C18 1.379(7) .
C17 H17 0.9300 .
C18 C19 1.421(7) .
C18 C20 1.442(8) .
C20 H20 0.9300 .
C21 C22 1.522(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.519(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.441(7) .
C25 H25 0.9300 .
C26 C27 1.397(7) .
C26 C31 1.429(6) .
C27 C28 1.368(7) .
C27 H27 0.9300 .
C28 C29 1.386(7) .
C28 H28 0.9300 .
C29 C30 1.386(6) .
C29 H29 0.9300 .
C30 C31 1.417(6) .
C30 C32 1.512(6) .
O10 C33 1.319(12) .
O10 H10 0.8200 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
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
N2 H2 O4 0.91 2.18 2.949(6) 142.5 .
N3 H3A O8 0.90 2.45 3.238(5) 145.8 2_756
N3 H3B O8 0.90 1.94 2.826(5) 166.2 .
N5 H6A N4 0.91 1.84 2.396(7) 117.0 .
O1W H1WA O2 0.85 1.88 2.666(6) 153.9 .
O10 H10 N4 0.82 1.98 2.768(7) 161.4 .
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
O3 Cu1 N1 C8 16.3(4) .
N2 Cu1 N1 C8 178.7(4) .
N3 Cu1 N1 C8 -154.1(6) .
O9 Cu1 N1 C8 -87.5(4) 2_756
O3 Cu1 N1 C9 -169.0(3) .
N2 Cu1 N1 C9 -6.6(3) .
N3 Cu1 N1 C9 20.6(9) .
O9 Cu1 N1 C9 87.2(4) 2_756
N1 Cu1 N2 C11 158.6(4) .
O3 Cu1 N2 C11 -124.4(5) .
N3 Cu1 N2 C11 -15.1(4) .
O9 Cu1 N2 C11 75.3(4) 2_756
N1 Cu1 N2 C10 30.7(3) .
O3 Cu1 N2 C10 107.7(6) .
N3 Cu1 N2 C10 -143.0(3) .
O9 Cu1 N2 C10 -52.7(3) 2_756
N1 Cu1 N3 C12 -42.0(8) .
O3 Cu1 N3 C12 147.8(3) .
N2 Cu1 N3 C12 -14.8(3) .
O9 Cu1 N3 C12 -107.8(3) 2_756
N6 Cu2 N5 C23 -34.9(3) .
O6 Cu2 N5 C23 122.5(3) .
O1W Cu2 N5 C23 -144.4(3) .
N6 Cu2 N5 C22 93.0(4) .
O6 Cu2 N5 C22 -109.6(4) .
O1W Cu2 N5 C22 -16.5(4) .
O7 Cu2 N6 C25 8.3(4) .
O6 Cu2 N6 C25 95.6(5) .
N5 Cu2 N6 C25 -170.6(4) .
O1W Cu2 N6 C25 -78.4(4) .
O7 Cu2 N6 C24 -171.7(4) .
O6 Cu2 N6 C24 -84.4(5) .
N5 Cu2 N6 C24 9.4(4) .
O1W Cu2 N6 C24 101.6(4) .
O8 Mn1 O2 C1 126.6(5) .
O5 Mn1 O2 C1 4.7(8) .
O6 Mn1 O2 C1 -81.7(5) .
O7 Mn1 O2 C1 -154.6(5) .
O3 Mn1 O2 C1 30.5(5) .
N1 Cu1 O3 C7 -17.9(4) .
N2 Cu1 O3 C7 -93.5(6) .
N3 Cu1 O3 C7 159.7(3) .
O9 Cu1 O3 C7 66.2(4) 2_756
N1 Cu1 O3 Mn1 121.77(16) .
N2 Cu1 O3 Mn1 46.2(6) .
N3 Cu1 O3 Mn1 -60.57(17) .
O9 Cu1 O3 Mn1 -154.05(13) 2_756
O8 Mn1 O3 C7 -147.2(3) .
O5 Mn1 O3 C7 116.2(3) .
O2 Mn1 O3 C7 -55.1(3) .
O6 Mn1 O3 C7 36.8(3) .
O7 Mn1 O3 C7 -78.7(6) .
O8 Mn1 O3 Cu1 68.06(17) .
O5 Mn1 O3 Cu1 -28.61(15) .
O2 Mn1 O3 Cu1 160.17(18) .
O6 Mn1 O3 Cu1 -107.93(15) .
O7 Mn1 O3 Cu1 136.5(5) .
O8 Mn1 O5 C13 173.6(4) .
O2 Mn1 O5 C13 -65.2(6) .
O6 Mn1 O5 C13 23.6(4) .
O7 Mn1 O5 C13 92.9(4) .
O3 Mn1 O5 C13 -90.6(4) .
O7 Cu2 O6 C19 128.8(3) .
N6 Cu2 O6 C19 39.7(5) .
N5 Cu2 O6 C19 -50.9(3) .
O1W Cu2 O6 C19 -145.9(3) .
O7 Cu2 O6 Mn1 -12.43(14) .
N6 Cu2 O6 Mn1 -101.5(4) .
N5 Cu2 O6 Mn1 167.84(16) .
O1W Cu2 O6 Mn1 72.88(17) .
O8 Mn1 O6 C19 -100.8(4) .
O5 Mn1 O6 C19 -7.9(4) .
O2 Mn1 O6 C19 151.6(4) .
O7 Mn1 O6 C19 -120.9(4) .
O3 Mn1 O6 C19 71.2(4) .
O8 Mn1 O6 Cu2 31.1(3) .
O5 Mn1 O6 Cu2 123.94(15) .
O2 Mn1 O6 Cu2 -76.57(15) .
O7 Mn1 O6 Cu2 10.98(13) .
O3 Mn1 O6 Cu2 -156.93(12) .
N6 Cu2 O7 C31 -17.4(4) .
O6 Cu2 O7 C31 -175.0(4) .
O1W Cu2 O7 C31 92.2(4) .
N6 Cu2 O7 Mn1 169.61(16) .
O6 Cu2 O7 Mn1 12.04(14) .
O1W Cu2 O7 Mn1 -80.77(16) .
O8 Mn1 O7 C31 6.4(4) .
O5 Mn1 O7 C31 100.3(4) .
O2 Mn1 O7 C31 -87.2(4) .
O6 Mn1 O7 C31 176.3(4) .
O3 Mn1 O7 C31 -64.0(7) .
O8 Mn1 O7 Cu2 178.66(18) .
O5 Mn1 O7 Cu2 -87.37(16) .
O2 Mn1 O7 Cu2 85.14(17) .
O6 Mn1 O7 Cu2 -11.38(13) .
O3 Mn1 O7 Cu2 108.3(5) .
O5 Mn1 O8 C32 -144.3(5) .
O2 Mn1 O8 C32 53.0(5) .
O6 Mn1 O8 C32 -55.3(6) .
O7 Mn1 O8 C32 -35.7(4) .
O3 Mn1 O8 C32 132.1(4) .
Mn1 O2 C1 O1 179.4(4) .
Mn1 O2 C1 C2 0.6(7) .
O1 C1 C2 C3 -28.0(7) .
O2 C1 C2 C3 150.8(5) .
O1 C1 C2 C7 155.0(5) .
O2 C1 C2 C7 -26.2(7) .
C7 C2 C3 C4 1.4(8) .
C1 C2 C3 C4 -175.8(5) .
C2 C3 C4 C5 1.7(10) .
C3 C4 C5 C6 -2.5(10) .
C4 C5 C6 C7 0.2(9) .
C4 C5 C6 C8 177.2(5) .
Cu1 O3 C7 C2 -170.4(3) .
Mn1 O3 C7 C2 53.2(5) .
Cu1 O3 C7 C6 10.4(6) .
Mn1 O3 C7 C6 -126.0(4) .
C3 C2 C7 O3 177.3(5) .
C1 C2 C7 O3 -5.8(7) .
C3 C2 C7 C6 -3.5(7) .
C1 C2 C7 C6 173.4(4) .
C5 C6 C7 O3 -178.1(5) .
C8 C6 C7 O3 5.2(7) .
C5 C6 C7 C2 2.8(7) .
C8 C6 C7 C2 -173.9(4) .
C9 N1 C8 C6 178.1(5) .
Cu1 N1 C8 C6 -7.5(7) .
C5 C6 C8 N1 176.2(5) .
C7 C6 C8 N1 -7.0(8) .
C8 N1 C9 C10 156.7(5) .
Cu1 N1 C9 C10 -18.3(5) .
C11 N2 C10 C9 -170.9(5) .
Cu1 N2 C10 C9 -48.4(5) .
N1 C9 C10 N2 43.5(6) .
C10 N2 C11 C12 162.3(5) .
Cu1 N2 C11 C12 41.1(5) .
Cu1 N3 C12 C11 41.2(5) .
N2 C11 C12 N3 -54.4(5) .
Mn1 O5 C13 O4 152.6(4) .
Mn1 O5 C13 C14 -28.7(6) .
O4 C13 C14 C15 13.6(6) .
O5 C13 C14 C15 -165.2(4) .
O4 C13 C14 C19 -168.9(4) .
O5 C13 C14 C19 12.4(7) .
C19 C14 C15 C16 0.1(7) .
C13 C14 C15 C16 177.8(4) .
C14 C15 C16 C17 0.9(8) .
C15 C16 C17 C18 -0.8(8) .
C16 C17 C18 C19 -0.1(8) .
C16 C17 C18 C20 171.5(5) .
Cu2 O6 C19 C14 -126.5(4) .
Mn1 O6 C19 C14 0.3(6) .
Cu2 O6 C19 C18 52.8(5) .
Mn1 O6 C19 C18 179.6(3) .
C15 C14 C19 O6 178.4(4) .
C13 C14 C19 O6 0.9(7) .
C15 C14 C19 C18 -1.0(6) .
C13 C14 C19 C18 -178.5(4) .
C17 C18 C19 O6 -178.4(4) .
C20 C18 C19 O6 10.7(7) .
C17 C18 C19 C14 1.0(7) .
C20 C18 C19 C14 -169.9(5) .
C21 N4 C20 C18 -158.9(5) .
C17 C18 C20 N4 -126.3(6) .
C19 C18 C20 N4 45.0(8) .
C20 N4 C21 C22 29.9(8) .
C23 N5 C22 C21 -146.4(6) .
Cu2 N5 C22 C21 90.1(6) .
N4 C21 C22 N5 2.5(8) .
C22 N5 C23 C24 -76.0(6) .
Cu2 N5 C23 C24 52.6(5) .
C25 N6 C24 C23 -163.0(5) .
Cu2 N6 C24 C23 17.0(6) .
N5 C23 C24 N6 -45.1(6) .
C24 N6 C25 C26 -178.2(5) .
Cu2 N6 C25 C26 1.9(7) .
N6 C25 C26 C27 172.0(5) .
N6 C25 C26 C31 -8.0(8) .
C31 C26 C27 C28 2.3(8) .
C25 C26 C27 C28 -177.7(5) .
C26 C27 C28 C29 -0.6(8) .
C27 C28 C29 C30 -2.0(8) .
C28 C29 C30 C31 2.8(7) .
C28 C29 C30 C32 -175.7(5) .
Cu2 O7 C31 C30 -163.9(3) .
Mn1 O7 C31 C30 6.6(6) .
Cu2 O7 C31 C26 16.2(6) .
Mn1 O7 C31 C26 -173.4(3) .
C29 C30 C31 O7 179.1(4) .
C32 C30 C31 O7 -2.6(7) .
C29 C30 C31 C26 -0.9(6) .
C32 C30 C31 C26 177.4(4) .
C27 C26 C31 O7 178.5(4) .
C25 C26 C31 O7 -1.5(7) .
C27 C26 C31 C30 -1.5(7) .
C25 C26 C31 C30 178.5(4) .
Cu1 O9 C32 O8 12.9(9) 2_756
Cu1 O9 C32 C30 -169.6(4) 2_756
Mn1 O8 C32 O9 -133.8(5) .
Mn1 O8 C32 C30 48.6(7) .
C29 C30 C32 O9 -22.3(7) .
C31 C30 C32 O9 159.4(5) .
C29 C30 C32 O8 155.4(5) .
C31 C30 C32 O8 -23.0(7) .
