#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:21:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180179 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/75/7107505.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_7107505
loop_
_publ_author_name
'Jesus Ferrando-Soria'
'Thais Grancha'
'Miguel Julve'
'Joan Cano'
'Francesc Lloret'
'Yves Journaux'
'Jorge Pasan'
'Catalina Ruiz-Perez'
'Emilio Pardo'
_publ_section_title
;
 Ligand effects on the dimensionality of oxamato-bridged mixed-metal
 open-framework magnets
;
_journal_name_full               Chem.Commun.
_journal_page_first              3539
_journal_paper_doi               10.1039/c2cc17767f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'6Cu, 4Mn, 12(C12 H13 N1 O3), 4(C16 H36 N), (C2 H6 S O), 9.384(H2 O)'
_chemical_formula_sum            'C210 H324.768 Cu6 Mn4 N16 O46.384 S'
_chemical_formula_weight         4450.45
_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                 112.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.393(5)
_cell_length_b                   23.706(5)
_cell_length_c                   24.523(5)
_cell_measurement_temperature    100(2)
_cell_volume                     13072(5)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.73850
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            87432
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.25
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11486
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.836
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.1549
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4452
_refine_ls_wR_factor_ref         0.4682
_reflns_number_gt                7446
_reflns_number_total             11486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17767f.txt
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7107505
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
Cu2 Cu 0.5000 0.5000 0.5000 0.0868(6) Uani 1 2 d S . .
Cu1 Cu 0.2500 0.2500 0.5000 0.0922(6) Uani 1 2 d S . .
Cu3 Cu 0.5000 0.23467(12) 0.2500 0.1403(10) Uani 1 2 d S . .
Mn1 Mn 0.41955(5) 0.29325(6) 0.41510(6) 0.0944(6) Uani 1 1 d . A .
C1 C 0.4774(4) 0.3879(4) 0.4892(4) 0.091(2) Uani 1 1 d . . .
C2 C 0.4543(4) 0.4120(5) 0.4278(4) 0.096(2) Uani 1 1 d . . .
C3 C 0.5294(5) 0.4066(5) 0.5926(4) 0.130(4) Uani 1 1 d . . .
C4 C 0.4859(5) 0.3932(6) 0.6213(5) 0.143(4) Uani 1 1 d D . .
C5 C 0.5060(10) 0.3707(11) 0.6756(7) 0.227(10) Uani 1 1 d . . .
H5 H 0.4804 0.3606 0.6939 0.273 Uiso 1 1 calc R . .
C6 C 0.5705(10) 0.3630(13) 0.7047(9) 0.253(13) Uani 1 1 d . . .
H6 H 0.5849 0.3462 0.7419 0.304 Uiso 1 1 calc R . .
C7 C 0.6113(7) 0.3782(6) 0.6821(6) 0.156(5) Uani 1 1 d . . .
H7 H 0.6519 0.3768 0.7045 0.187 Uiso 1 1 calc R . .
C8 C 0.5861(5) 0.3978(6) 0.6176(6) 0.140(4) Uani 1 1 d . . .
C9 C 0.4232(8) 0.4025(10) 0.5940(8) 0.209(4) Uani 1 1 d . . .
H9A H 0.4039 0.3815 0.6155 0.251 Uiso 1 1 calc R . .
H9B H 0.4087 0.3878 0.5539 0.251 Uiso 1 1 calc R . .
C10 C 0.4056(7) 0.4645(9) 0.5918(8) 0.209(4) Uani 1 1 d D . .
H10A H 0.3632 0.4679 0.5731 0.314 Uiso 1 1 calc R . .
H10B H 0.4237 0.4855 0.5697 0.314 Uiso 1 1 calc R . .
H10C H 0.4190 0.4792 0.6314 0.314 Uiso 1 1 calc R . .
C11 C 0.6272(8) 0.4072(10) 0.5888(8) 0.209(4) Uani 1 1 d . . .
H11A H 0.6662 0.4168 0.6181 0.251 Uiso 1 1 calc R . .
H11B H 0.6135 0.4385 0.5613 0.251 Uiso 1 1 calc R . .
C12 C 0.6319(8) 0.3498(10) 0.5529(8) 0.209(4) Uani 1 1 d . . .
H12A H 0.6592 0.3561 0.5340 0.314 Uiso 1 1 calc R . .
H12B H 0.5933 0.3408 0.5236 0.314 Uiso 1 1 calc R . .
H12C H 0.6458 0.3190 0.5803 0.314 Uiso 1 1 calc R . .
C13 C 0.3472(4) 0.2409(4) 0.4705(4) 0.091(2) Uani 1 1 d . . .
C14 C 0.3149(4) 0.2947(4) 0.4422(4) 0.094(2) Uani 1 1 d . . .
C15 C 0.3463(4) 0.1621(4) 0.5267(5) 0.102(3) Uani 1 1 d . . .
C16 C 0.3351(6) 0.1124(5) 0.4921(7) 0.161(6) Uani 1 1 d D . .
C17 C 0.3592(7) 0.0626(6) 0.5223(8) 0.162(5) Uani 1 1 d . . .
H17 H 0.3521 0.0280 0.5031 0.194 Uiso 1 1 calc R . .
C18 C 0.3917(9) 0.0666(10) 0.5782(10) 0.190(3) Uani 1 1 d . . .
H18 H 0.4101 0.0333 0.5962 0.228 Uiso 1 1 calc R . .
C19 C 0.4022(6) 0.1081(7) 0.6115(8) 0.158(5) Uani 1 1 d . . .
H19 H 0.4246 0.1053 0.6519 0.190 Uiso 1 1 calc R . .
C20 C 0.3778(5) 0.1602(6) 0.5840(6) 0.133(4) Uani 1 1 d . . .
C21 C 0.3007(7) 0.1133(8) 0.4244(8) 0.190(3) Uani 1 1 d D . .
H21A H 0.3103 0.1470 0.4075 0.228 Uiso 1 1 calc R . .
H21B H 0.3108 0.0805 0.4064 0.228 Uiso 1 1 calc R . .
C22 C 0.2345(7) 0.1125(8) 0.4138(7) 0.190(3) Uani 1 1 d D . .
H22A H 0.2110 0.1142 0.3721 0.285 Uiso 1 1 calc R . .
H22B H 0.2255 0.1445 0.4330 0.285 Uiso 1 1 calc R . .
H22C H 0.2255 0.0784 0.4298 0.285 Uiso 1 1 calc R . .
C23 C 0.3920(8) 0.2132(8) 0.6152(7) 0.190(3) Uani 1 1 d D . .
H23A H 0.3553 0.2307 0.6131 0.228 Uiso 1 1 calc R . .
H23B H 0.4097 0.2379 0.5950 0.228 Uiso 1 1 calc R . .
C24 C 0.4352(8) 0.2093(7) 0.6816(7) 0.190(3) Uani 1 1 d D . .
H24A H 0.4419 0.2463 0.6988 0.285 Uiso 1 1 calc R . .
H24B H 0.4724 0.1933 0.6844 0.285 Uiso 1 1 calc R . .
H24C H 0.4179 0.1858 0.7026 0.285 Uiso 1 1 calc R . .
C25 C 0.4891(3) 0.2462(4) 0.3546(4) 0.099(2) Uani 1 1 d . . .
C26 C 0.4267(4) 0.2567(4) 0.3074(5) 0.099(2) Uani 1 1 d . A .
C28 C 0.6263(10) 0.2891(13) 0.3919(10) 0.340(14) Uani 0.654(9) 1 d PGD A 1
C29 C 0.6870(9) 0.2830(14) 0.4240(10) 0.340(14) Uani 0.654(9) 1 d PGD A 1
H29 H 0.7110 0.3148 0.4368 0.408 Uiso 0.654(9) 1 calc PR A 1
C30 C 0.7119(7) 0.2294(16) 0.4371(11) 0.340(14) Uani 0.654(9) 1 d PG A 1
H30 H 0.7526 0.2254 0.4585 0.408 Uiso 0.654(9) 1 calc PR A 1
C31 C 0.6761(9) 0.1820(14) 0.4180(10) 0.340(14) Uani 0.654(9) 1 d PGD A 1
H31 H 0.6927 0.1462 0.4267 0.408 Uiso 0.654(9) 1 calc PR A 1
C32 C 0.6153(9) 0.1881(13) 0.3859(9) 0.340(14) Uani 0.654(9) 1 d PGD A 1
C27 C 0.5904(7) 0.2416(14) 0.3729(10) 0.340(14) Uani 0.654(9) 1 d PGD A 1
C33 C 0.6020(13) 0.3430(14) 0.3806(14) 0.340(14) Uani 0.654(9) 1 d PD A 1
H33A H 0.5835 0.3513 0.3387 0.408 Uiso 0.654(9) 1 calc PR A 1
H33B H 0.6308 0.3721 0.4007 0.408 Uiso 0.654(9) 1 calc PR A 1
C35 C 0.5739(14) 0.1449(19) 0.3796(12) 0.340(14) Uani 0.654(9) 1 d PD A 1
H35A H 0.5860 0.1106 0.3657 0.408 Uiso 0.654(9) 1 calc PR A 1
H35B H 0.5350 0.1558 0.3512 0.408 Uiso 0.654(9) 1 calc PR A 1
C34 C 0.5546(14) 0.3333(14) 0.4096(14) 0.340(14) Uani 0.654(9) 1 d PD A 1
H34A H 0.5316 0.3671 0.4058 0.510 Uiso 0.654(9) 1 calc PR A 1
H34B H 0.5749 0.3242 0.4508 0.510 Uiso 0.654(9) 1 calc PR A 1
H34C H 0.5286 0.3028 0.3898 0.510 Uiso 0.654(9) 1 calc PR A 1
C36 C 0.5717(17) 0.135(2) 0.4425(13) 0.340(14) Uani 0.654(9) 1 d PD A 1
H36A H 0.5421 0.1068 0.4393 0.510 Uiso 0.654(9) 1 calc PR A 1
H36B H 0.5618 0.1694 0.4568 0.510 Uiso 0.654(9) 1 calc PR A 1
H36C H 0.6099 0.1219 0.4696 0.510 Uiso 0.654(9) 1 calc PR A 1
N3 N 0.5283(3) 0.2316(4) 0.3355(3) 0.123(3) Uani 0.654(9) 1 d P A 1
O9 O 0.4217(3) 0.2499(4) 0.2544(3) 0.118(3) Uani 0.654(9) 1 d P A 1
C28A C 0.3592(6) 0.2929(6) 0.1654(8) 0.111(9) Uani 0.346(9) 1 d PGD A 2
C27A C 0.3698(6) 0.2480(7) 0.2046(7) 0.125(5) Uani 0.346(9) 1 d PG A 2
C32A C 0.3263(7) 0.2072(7) 0.1960(8) 0.111(7) Uani 0.346(9) 1 d PGD A 2
C31A C 0.2721(6) 0.2114(8) 0.1481(9) 0.111(7) Uani 0.346(9) 1 d PG A 2
H31A H 0.2430 0.1841 0.1423 0.133 Uiso 0.346(9) 1 calc PR A 2
C30A C 0.2615(5) 0.2563(9) 0.1089(8) 0.147(14) Uani 0.346(9) 1 d PG A 2
H30A H 0.2252 0.2591 0.0768 0.177 Uiso 0.346(9) 1 calc PR A 2
C29A C 0.3050(7) 0.2970(8) 0.1175(8) 0.138(12) Uani 0.346(9) 1 d PG A 2
H29A H 0.2979 0.3271 0.0913 0.166 Uiso 0.346(9) 1 calc PR A 2
C35A C 0.3316(14) 0.1576(11) 0.2308(14) 0.125(5) Uani 0.346(9) 1 d PD A 2
H35C H 0.3406 0.1297 0.2065 0.149 Uiso 0.346(9) 1 calc PR A 2
H35D H 0.3694 0.1646 0.2631 0.149 Uiso 0.346(9) 1 calc PR A 2
O4W O 0.6227(5) 0.1272(5) 0.4339(6) 0.079(4) Uani 0.346(9) 1 d P A 2
C33A C 0.4077(9) 0.3412(9) 0.1800(16) 0.125(5) Uani 0.346(9) 1 d PD A 2
H33C H 0.4215 0.3471 0.1483 0.149 Uiso 0.346(9) 1 calc PR A 2
H33D H 0.4413 0.3347 0.2170 0.149 Uiso 0.346(9) 1 calc PR A 2
C34A C 0.3649(11) 0.3921(8) 0.1849(11) 0.125(5) Uani 0.346(9) 1 d PD A 2
H34D H 0.3871 0.4266 0.1946 0.187 Uiso 0.346(9) 1 calc PR A 2
H34E H 0.3506 0.3833 0.2153 0.187 Uiso 0.346(9) 1 calc PR A 2
H34F H 0.3318 0.3962 0.1478 0.187 Uiso 0.346(9) 1 calc PR A 2
C36A C 0.3033(13) 0.1232(14) 0.2595(14) 0.125(5) Uani 0.346(9) 1 d P A 2
H36D H 0.3257 0.0891 0.2731 0.187 Uiso 0.346(9) 1 calc PR A 2
H36E H 0.2638 0.1141 0.2323 0.187 Uiso 0.346(9) 1 calc PR A 2
H36F H 0.3012 0.1432 0.2927 0.187 Uiso 0.346(9) 1 calc PR A 2
O9A O 0.5283(3) 0.2316(4) 0.3355(3) 0.123(3) Uani 0.346(9) 1 d P A 2
N3A N 0.4217(3) 0.2499(4) 0.2544(3) 0.118(3) Uani 0.346(9) 1 d P A 2
N1 N 0.5031(3) 0.4244(3) 0.5319(3) 0.0849(16) Uani 1 1 d . . .
N2 N 0.3209(3) 0.2128(3) 0.4996(3) 0.0968(19) Uani 1 1 d . . .
O1 O 0.4711(3) 0.3355(3) 0.4967(3) 0.1090(18) Uani 1 1 d . . .
O2 O 0.4298(3) 0.3791(3) 0.3852(3) 0.1030(17) Uani 1 1 d . . .
O3 O 0.4577(3) 0.4645(3) 0.4225(2) 0.1023(17) Uani 1 1 d . . .
O4 O 0.3915(2) 0.2280(2) 0.4606(3) 0.0980(16) Uani 1 1 d . . .
O5 O 0.3347(3) 0.3236(3) 0.4129(3) 0.1001(16) Uani 1 1 d . . .
O6 O 0.2669(2) 0.3072(2) 0.4515(3) 0.0977(16) Uani 1 1 d . . .
O7 O 0.4958(2) 0.2533(3) 0.4085(3) 0.0971(16) Uani 1 1 d D A .
O8 O 0.3868(2) 0.2688(3) 0.3238(3) 0.1030(17) Uani 1 1 d . . .
N4 N 0.2529(5) 0.4131(9) 0.2552(6) 0.222(8) Uani 1 1 d D . .
C37 C 0.2540(13) 0.3486(9) 0.2704(12) 0.249(6) Uani 1 1 d D . .
H37A H 0.2597 0.3274 0.2392 0.299 Uiso 1 1 calc R . .
H37B H 0.2884 0.3417 0.3066 0.299 Uiso 1 1 calc R . .
C38 C 0.2005(13) 0.3258(7) 0.2781(11) 0.249(6) Uani 1 1 d D . .
H38A H 0.1652 0.3480 0.2572 0.299 Uiso 1 1 calc R . .
H38B H 0.2065 0.3225 0.3195 0.299 Uiso 1 1 calc R . .
C39 C 0.1983(12) 0.2662(7) 0.2483(9) 0.249(6) Uani 1 1 d D . .
H39A H 0.1580 0.2536 0.2259 0.299 Uiso 1 1 calc R . .
H39B H 0.2211 0.2655 0.2234 0.299 Uiso 1 1 calc R . .
C40 C 0.2280(12) 0.2333(8) 0.3049(10) 0.249(6) Uani 1 1 d D . .
H40A H 0.2322 0.1946 0.2956 0.374 Uiso 1 1 calc R . .
H40B H 0.2042 0.2354 0.3281 0.374 Uiso 1 1 calc R . .
H40C H 0.2666 0.2490 0.3269 0.374 Uiso 1 1 calc R . .
C41 C 0.2052(18) 0.4220(19) 0.1919(13) 0.389(13) Uani 1 1 d D . .
H41A H 0.2073 0.4608 0.1803 0.466 Uiso 1 1 calc R . .
H41B H 0.1662 0.4164 0.1929 0.466 Uiso 1 1 calc R . .
C42 C 0.2118(17) 0.3809(18) 0.1425(12) 0.389(13) Uani 1 1 d D . .
H42A H 0.2514 0.3818 0.1421 0.466 Uiso 1 1 calc R . .
H42B H 0.2002 0.3424 0.1461 0.466 Uiso 1 1 calc R . .
C43 C 0.1645(17) 0.4128(18) 0.0880(10) 0.389(13) Uani 1 1 d D . .
H43A H 0.1817 0.4492 0.0857 0.466 Uiso 1 1 calc R . .
H43B H 0.1306 0.4202 0.0982 0.466 Uiso 1 1 calc R . .
C44 C 0.1387(18) 0.388(2) 0.0227(11) 0.389(13) Uani 1 1 d D . .
H44A H 0.1107 0.4142 -0.0034 0.583 Uiso 1 1 calc R . .
H44B H 0.1190 0.3528 0.0223 0.583 Uiso 1 1 calc R . .
H44C H 0.1706 0.3819 0.0097 0.583 Uiso 1 1 calc R . .
C45 C 0.2347(10) 0.4441(8) 0.2947(8) 0.201(4) Uani 1 1 d D . .
H45A H 0.1964 0.4299 0.2918 0.241 Uiso 1 1 calc R . .
H45B H 0.2293 0.4833 0.2821 0.241 Uiso 1 1 calc R . .
C46 C 0.2749(10) 0.4420(9) 0.3551(8) 0.201(4) Uani 1 1 d . . .
H46A H 0.3130 0.4573 0.3586 0.241 Uiso 1 1 calc R . .
H46B H 0.2810 0.4030 0.3680 0.241 Uiso 1 1 calc R . .
C47 C 0.2513(10) 0.4762(9) 0.3965(8) 0.201(4) Uani 1 1 d . . .
H47A H 0.2486 0.5157 0.3856 0.241 Uiso 1 1 calc R . .
H47B H 0.2115 0.4632 0.3899 0.241 Uiso 1 1 calc R . .
C48 C 0.2887(10) 0.4707(9) 0.4592(8) 0.201(4) Uani 1 1 d . . .
H48A H 0.2724 0.4929 0.4820 0.301 Uiso 1 1 calc R . .
H48B H 0.3282 0.4836 0.4662 0.301 Uiso 1 1 calc R . .
H48C H 0.2903 0.4318 0.4708 0.301 Uiso 1 1 calc R . .
C49 C 0.3163(9) 0.4200(15) 0.2698(10) 0.343(12) Uani 1 1 d D . .
H49A H 0.3315 0.3900 0.2526 0.412 Uiso 1 1 calc R . .
H49B H 0.3384 0.4204 0.3123 0.412 Uiso 1 1 calc R . .
C50 C 0.3206(11) 0.4800(12) 0.2411(12) 0.343(12) Uani 1 1 d D . .
H50A H 0.2887 0.4799 0.2021 0.412 Uiso 1 1 calc R . .
H50B H 0.3094 0.5077 0.2640 0.412 Uiso 1 1 calc R . .
C51 C 0.3769(12) 0.5064(16) 0.2318(12) 0.343(12) Uani 1 1 d D . .
H51A H 0.3726 0.5020 0.1910 0.412 Uiso 1 1 calc R . .
H51B H 0.3805 0.5463 0.2414 0.412 Uiso 1 1 calc R . .
C52 C 0.4332(12) 0.4739(14) 0.2740(10) 0.343(12) Uani 1 1 d D . .
H52A H 0.4676 0.4868 0.2677 0.514 Uiso 1 1 calc R . .
H52B H 0.4280 0.4342 0.2659 0.514 Uiso 1 1 calc R . .
H52C H 0.4386 0.4807 0.3144 0.514 Uiso 1 1 calc R . .
S1 S 0.5268(6) 0.1862(7) 0.5937(7) 0.158(5) Uani 0.25 1 d PD . .
C53 C 0.5039(18) 0.1463(17) 0.5268(15) 0.158(5) Uani 0.25 1 d PD . .
H53A H 0.4773 0.1685 0.4947 0.238 Uiso 0.25 1 calc PR . .
H53B H 0.4839 0.1126 0.5310 0.238 Uiso 0.25 1 calc PR . .
H53C H 0.5381 0.1362 0.5187 0.238 Uiso 0.25 1 calc PR . .
C54 C 0.5764(19) 0.136(2) 0.643(2) 0.158(5) Uani 0.25 1 d PD . .
H54A H 0.5934 0.1513 0.6818 0.238 Uiso 0.25 1 calc PR . .
H54B H 0.6075 0.1270 0.6292 0.238 Uiso 0.25 1 calc PR . .
H54C H 0.5548 0.1021 0.6431 0.238 Uiso 0.25 1 calc PR . .
O11 O 0.5743(11) 0.2306(13) 0.5758(12) 0.21(2) Uani 0.25 1 d PD . .
O1W O 0.4909(9) 0.0928(17) 0.2686(8) 0.268(17) Uani 0.50 1 d P . .
O2W O 0.554(2) -0.0423(7) 0.6212(14) 0.35(3) Uani 0.50 1 d P . .
O3W O 0.5548(12) 0.0818(14) 0.7172(9) 0.389(14) Uani 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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 Cu2 N1 180.0(4) . 5_666
N1 Cu2 O3 94.7(3) . 5_666
N1 Cu2 O3 85.3(3) 5_666 5_666
N1 Cu2 O3 85.3(3) . .
N1 Cu2 O3 94.7(3) 5_666 .
O3 Cu2 O3 180.000(1) 5_666 .
N2 Cu1 N2 180.0(5) 7_556 .
N2 Cu1 O6 94.9(2) 7_556 .
N2 Cu1 O6 85.1(2) . .
N2 Cu1 O6 85.1(2) 7_556 7_556
N2 Cu1 O6 94.9(2) . 7_556
O6 Cu1 O6 180.0(2) . 7_556
N3 Cu3 O9A 175.6(6) . 2_655
N3 Cu3 N3 175.6(6) . 2_655
O9A Cu3 N3 0.0(6) 2_655 2_655
N3 Cu3 N3A 96.8(3) . 2_655
O9A Cu3 N3A 84.0(3) 2_655 2_655
N3 Cu3 N3A 84.0(3) 2_655 2_655
N3 Cu3 O9 96.8(3) . 2_655
O9A Cu3 O9 84.0(3) 2_655 2_655
N3 Cu3 O9 84.0(3) 2_655 2_655
N3A Cu3 O9 0.0(4) 2_655 2_655
N3 Cu3 O9 84.0(3) . .
O9A Cu3 O9 96.8(3) 2_655 .
N3 Cu3 O9 96.8(3) 2_655 .
N3A Cu3 O9 159.0(5) 2_655 .
O9 Cu3 O9 159.0(5) 2_655 .
O8 Mn1 O7 77.6(2) . .
O8 Mn1 O1 160.6(2) . .
O7 Mn1 O1 93.7(2) . .
O8 Mn1 O4 106.3(2) . .
O7 Mn1 O4 100.4(2) . .
O1 Mn1 O4 92.3(3) . .
O8 Mn1 O5 95.6(2) . .
O7 Mn1 O5 171.4(2) . .
O1 Mn1 O5 94.4(2) . .
O4 Mn1 O5 76.2(2) . .
O8 Mn1 O2 86.9(2) . .
O7 Mn1 O2 99.6(2) . .
O1 Mn1 O2 77.3(2) . .
O4 Mn1 O2 158.0(2) . .
O5 Mn1 O2 85.2(2) . .
O1 C1 N1 125.0(8) . .
O1 C1 C2 119.8(9) . .
N1 C1 C2 115.2(8) . .
O2 C2 O3 123.9(8) . .
O2 C2 C1 118.1(9) . .
O3 C2 C1 117.8(9) . .
C8 C3 N1 120.3(11) . .
C8 C3 C4 123.9(10) . .
N1 C3 C4 115.4(9) . .
C5 C4 C9 116.1(15) . .
C5 C4 C3 119.4(13) . .
C9 C4 C3 124.4(12) . .
C4 C5 C6 116.3(17) . .
C7 C6 C5 125.8(17) . .
C6 C7 C8 115.9(14) . .
C3 C8 C11 123.9(13) . .
C3 C8 C7 117.8(12) . .
C11 C8 C7 118.3(13) . .
C4 C9 C10 113.5(18) . .
C8 C11 C12 109.6(18) . .
O4 C13 N2 129.1(8) . .
O4 C13 C14 117.3(8) . .
N2 C13 C14 113.5(7) . .
O5 C14 O6 124.2(8) . .
O5 C14 C13 119.0(7) . .
O6 C14 C13 116.8(8) . .
C20 C15 N2 120.4(10) . .
C20 C15 C16 120.7(10) . .
N2 C15 C16 118.9(10) . .
C17 C16 C15 116.1(14) . .
C17 C16 C21 121.6(15) . .
C15 C16 C21 122.2(11) . .
C18 C17 C16 117.4(17) . .
C19 C18 C17 130(2) . .
C18 C19 C20 115.9(17) . .
C15 C20 C19 120.0(14) . .
C15 C20 C23 117.3(11) . .
C19 C20 C23 122.3(14) . .
C22 C21 C16 106.2(13) . .
C20 C23 C24 115.3(14) . .
N3 C25 O7 127.2(8) . .
N3 C25 C26 116.0(9) . .
O7 C25 C26 116.8(7) . .
O8 C26 O9 126.5(9) . .
O8 C26 C25 118.3(9) . .
O9 C26 C25 115.2(8) . .
C29 C28 C27 120.0 . .
C29 C28 C33 119.1(17) . .
C27 C28 C33 120.9(17) . .
C30 C29 C28 120.0 . .
C29 C30 C31 120.0 . .
C32 C31 C30 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 C35 123.3(18) . .
C27 C32 C35 114(2) . .
C32 C27 C28 120.0 . .
C32 C27 N3 104.5(17) . .
C28 C27 N3 135.3(17) . .
C28 C33 C34 96(3) . .
C32 C35 C36 107.4(16) . .
C25 N3 C27 118.4(13) . .
C25 N3 Cu3 112.7(6) . .
C27 N3 Cu3 121.5(11) . .
C26 O9 Cu3 111.5(5) . .
C27A C28A C29A 120.0 . .
C27A C28A C33A 118.3(16) . .
C29A C28A C33A 121.5(15) . .
C28A C27A C32A 120.0 . .
C31A C32A C27A 120.0 . .
C31A C32A C35A 113.5(17) . .
C27A C32A C35A 126.5(17) . .
C30A C31A C32A 120.0 . .
C29A C30A C31A 120.0 . .
C30A C29A C28A 120.0 . .
C36A C35A C32A 145(3) . .
C28A C33A C34A 96.2(12) . .
C1 N1 C3 121.0(8) . .
C1 N1 Cu2 110.8(5) . .
C3 N1 Cu2 128.2(7) . .
C13 N2 C15 118.5(7) . .
C13 N2 Cu1 113.2(5) . .
C15 N2 Cu1 128.3(5) . .
C1 O1 Mn1 112.2(6) . .
C2 O2 Mn1 112.0(6) . .
C2 O3 Cu2 110.8(6) . .
C13 O4 Mn1 113.5(5) . .
C14 O5 Mn1 113.0(5) . .
C14 O6 Cu1 111.3(5) . .
C25 O7 Mn1 111.6(5) . .
C26 O8 Mn1 112.6(6) . .
C45 N4 C49 111.1(17) . .
C45 N4 C41 107.5(18) . .
C49 N4 C41 123(2) . .
C45 N4 C37 108.9(18) . .
C49 N4 C37 97.6(19) . .
C41 N4 C37 108(2) . .
C38 C37 N4 117(2) . .
C37 C38 C39 98.1(17) . .
C40 C39 C38 96.8(13) . .
N4 C41 C42 115(2) . .
C43 C42 C41 95(2) . .
C42 C43 C44 123(3) . .
N4 C45 C46 114.8(16) . .
C45 C46 C47 112.1(17) . .
C48 C47 C46 113.5(16) . .
N4 C49 C50 104(2) . .
C51 C50 C49 128(2) . .
C52 C51 C50 107(2) . .
O11 S1 C53 95.2(12) . .
O11 S1 C54 103.3(14) . .
C53 S1 C54 99(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 N1 1.945(6) .
Cu2 N1 1.945(7) 5_666
Cu2 O3 1.966(6) 5_666
Cu2 O3 1.966(6) .
Cu1 N2 1.945(6) 7_556
Cu1 N2 1.945(6) .
Cu1 O6 1.950(5) .
Cu1 O6 1.950(5) 7_556
Cu3 N3 1.939(7) .
Cu3 O9A 1.939(7) 2_655
Cu3 N3 1.939(7) 2_655
Cu3 N3A 1.987(6) 2_655
Cu3 O9 1.987(6) 2_655
Cu3 O9 1.987(6) .
Mn1 O8 2.145(6) .
Mn1 O7 2.149(5) .
Mn1 O1 2.153(6) .
Mn1 O4 2.168(6) .
Mn1 O5 2.171(6) .
Mn1 O2 2.210(6) .
C1 O1 1.275(11) .
C1 N1 1.314(11) .
C1 C2 1.501(13) .
C2 O2 1.255(11) .
C2 O3 1.257(11) .
C3 C8 1.293(15) .
C3 N1 1.438(11) .
C3 C4 1.518(16) .
C4 C5 1.340(19) .
C4 C9 1.429(19) .
C5 C6 1.47(3) .
C6 C7 1.36(2) .
C7 C8 1.530(18) .
C8 C11 1.45(2) .
C9 C10 1.53(3) .
C11 C12 1.65(3) .
C13 O4 1.233(9) .
C13 N2 1.313(11) .
C13 C14 1.519(12) .
C14 O5 1.221(10) .
C14 O6 1.310(10) .
C15 C20 1.314(15) .
C15 N2 1.396(11) .
C15 C16 1.416(17) .
C16 C17 1.397(18) .
C16 C21 1.54(2) .
C17 C18 1.29(2) .
C18 C19 1.24(2) .
C19 C20 1.423(18) .
C20 C23 1.44(2) .
C21 C22 1.534(15) .
C23 C24 1.562(15) .
C25 N3 1.265(10) .
C25 O7 1.280(11) .
C25 C26 1.533(13) .
C26 O8 1.223(10) .
C26 O9 1.268(11) .
C28 C29 1.3900 .
C28 C27 1.3900 .
C28 C33 1.391(18) .
C29 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C32 C27 1.3900 .
C32 C35 1.404(18) .
C27 N3 1.454(16) .
C33 C34 1.592(19) .
C35 C36 1.583(18) .
C28A C27A 1.3900 .
C28A C29A 1.3900 .
C28A C33A 1.585(18) .
C27A C32A 1.3900 .
C32A C31A 1.3900 .
C32A C35A 1.430(18) .
C31A C30A 1.3900 .
C30A C29A 1.3900 .
C35A C36A 1.42(4) .
C33A C34A 1.630(18) .
N4 C45 1.417(15) .
N4 C49 1.456(17) .
N4 C41 1.55(3) .
N4 C37 1.57(3) .
C37 C38 1.49(3) .
C38 C39 1.582(17) .
C39 C40 1.510(17) .
C41 C42 1.611(19) .
C42 C43 1.579(19) .
C43 C44 1.588(18) .
C45 C46 1.43(2) .
C46 C47 1.57(2) .
C47 C48 1.46(2) .
C49 C50 1.608(19) .
C50 C51 1.605(18) .
C51 C52 1.564(19) .
S1 O11 1.74(3) .
S1 C53 1.785(19) .
S1 C54 1.790(19) .
O1W O1W 1.16(3) 2_655
