#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:55:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179399 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/96/4329659.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_4329659
loop_
_publ_author_name
'Jesús Ferrando-Soria'
'Thais Grancha'
'Jorge Pasán'
'Catalina Ruiz-Pérez'
'Laura Cañadillas-Delgado'
'Yves Journaux'
'Miguel Julve'
'Joan Cano'
'Francesc Lloret'
'Emilio Pardo'
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. Física Fundamental II. Facultad de Física
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_email       caruiz@ull.es
_publ_contact_author_name        'Professor Catalina Ruiz-Pérez'
_publ_section_title
;
 Solid-State Aggregation of Metallacyclophane-Based MnIICuII
 One-Dimensional Ladders
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7019
_journal_page_last               7021
_journal_paper_doi               10.1021/ic300953n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C40 H62 Cu4 Mn4 N8 O47'
_chemical_formula_weight         1880.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 122.469(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.546(2)
_cell_length_b                   37.161(7)
_cell_length_c                   19.459(3)
_cell_measurement_temperature    100(2)
_cell_volume                     6434(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'mxcube (Gabadinho & McSweeney, 2010'
_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, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'HUBER ADSC Q210r CCD detector'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73800
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            120085
_diffrn_reflns_theta_full        29.47
_diffrn_reflns_theta_max         29.47
_diffrn_reflns_theta_min         1.41
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    2.175
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.758
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+53.3889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                14721
_reflns_number_total             15827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300953n_si_003.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4329659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.97344(5) 0.093610(12) 0.81240(3) 0.00872(10) Uani 1 1 d .
Cu2 Cu 0.47038(6) 0.089301(14) 0.93212(3) 0.01224(11) Uani 1 1 d .
Cu3 Cu -0.01397(6) -0.155770(13) 0.61171(3) 0.00977(10) Uani 1 1 d .
Cu4 Cu 0.50017(5) -0.160716(12) 0.50323(3) 0.00827(10) Uani 1 1 d .
Mn1 Mn 0.73820(7) -0.028267(16) 0.62251(4) 0.01219(13) Uani 1 1 d .
Mn2 Mn 0.19111(7) -0.030139(16) 0.76858(4) 0.01175(13) Uani 1 1 d .
Mn3 Mn 1.25526(6) 0.212522(15) 1.00183(4) 0.00804(12) Uani 1 1 d .
Mn4 Mn 0.71194(7) 0.204557(16) 1.13446(4) 0.01065(12) Uani 1 1 d .
O1 O 0.9635(3) -0.00031(8) 0.70961(18) 0.0126(6) Uani 1 1 d .
O1W O 0.6929(4) 0.00011(8) 0.5153(2) 0.0188(6) Uani 1 1 d .
O2 O 1.0442(3) 0.05311(7) 0.77336(18) 0.0106(5) Uani 1 1 d .
O2W O 0.7720(5) -0.05590(9) 0.7346(2) 0.0269(8) Uani 1 1 d .
O3 O 0.6825(3) 0.01683(8) 0.66845(19) 0.0146(6) Uani 1 1 d .
O3W O 0.4207(4) -0.05715(10) 0.8404(2) 0.0269(8) Uani 1 1 d .
O4 O 0.2572(4) -0.00329(9) 0.87966(18) 0.0163(6) Uani 1 1 d .
O4W O 1.0673(4) 0.05551(10) 0.9315(2) 0.0273(8) Uani 1 1 d .
O5 O 0.3635(3) 0.04792(8) 0.94335(18) 0.0147(6) Uani 1 1 d .
O5W O 0.6994(5) 0.04598(11) 0.9923(2) 0.0321(8) Uani 1 1 d .
O6 O 0.2953(3) 0.01520(8) 0.75702(18) 0.0135(6) Uani 1 1 d .
O6W O 1.2945(4) 0.18223(9) 1.1042(2) 0.0227(7) Uani 1 1 d .
O7 O 1.2898(3) 0.16660(8) 0.94178(18) 0.0116(5) Uani 1 1 d .
O7W O 0.9499(4) 0.19253(9) 1.1879(2) 0.0199(7) Uani 1 1 d .
O8 O 1.1750(3) 0.11765(8) 0.86581(18) 0.0120(5) Uani 1 1 d .
O8W O 0.7290(4) 0.20543(10) 1.2485(2) 0.0228(7) Uani 1 1 d .
O9 O 1.0338(3) 0.18640(8) 0.92990(19) 0.0134(6) Uani 1 1 d .
O9W O 0.5838(4) -0.17736(9) 0.6382(2) 0.0226(7) Uani 1 1 d .
O10 O 0.6048(3) 0.15299(8) 1.12051(18) 0.0140(6) Uani 1 1 d .
O11 O 0.5152(3) 0.10503(8) 1.03958(18) 0.0139(6) Uani 1 1 d .
O12 O 0.6730(4) 0.18412(8) 1.01950(19) 0.0153(6) Uani 1 1 d .
O13 O -0.1765(3) -0.25199(7) 0.60231(17) 0.0112(5) Uani 1 1 d .
O14 O -0.0908(3) -0.19630(8) 0.64300(18) 0.0128(6) Uani 1 1 d .
O15 O -0.1553(3) -0.24315(8) 0.47032(17) 0.0105(5) Uani 1 1 d .
O16 O 0.5168(3) -0.26156(7) 0.43880(18) 0.0108(5) Uani 1 1 d .
O17 O 0.5846(3) -0.20473(7) 0.48327(19) 0.0126(6) Uani 1 1 d .
O18 O 0.2270(3) -0.24368(8) 0.38058(19) 0.0124(6) Uani 1 1 d .
O19 O 0.0214(3) -0.13224(8) 0.71171(18) 0.0130(6) Uani 1 1 d .
O20 O 0.0936(4) -0.07929(8) 0.77491(18) 0.0153(6) Uani 1 1 d .
O21 O 0.1523(4) -0.05603(8) 0.66311(18) 0.0146(6) Uani 1 1 d .
O22 O 0.6938(3) -0.13378(7) 0.54314(18) 0.0104(5) Uani 1 1 d .
O23 O 0.7903(3) -0.07905(8) 0.58859(18) 0.0119(5) Uani 1 1 d .
O24 O 0.5236(3) -0.05557(8) 0.55785(19) 0.0136(6) Uani 1 1 d .
N1 N 0.7792(4) 0.06772(9) 0.7479(2) 0.0102(6) Uani 1 1 d .
N2 N 0.4172(4) 0.06645(9) 0.8292(2) 0.0095(6) Uani 1 1 d .
N3 N 0.9159(4) 0.13841(9) 0.8426(2) 0.0089(6) Uani 1 1 d .
N4 N 0.5715(4) 0.13435(9) 0.9356(2) 0.0105(6) Uani 1 1 d .
N5 N -0.0527(4) -0.18674(9) 0.5211(2) 0.0087(6) Uani 1 1 d .
N6 N 0.3102(4) -0.18818(9) 0.4407(2) 0.0096(6) Uani 1 1 d .
N7 N 0.0834(4) -0.11225(9) 0.6039(2) 0.0106(6) Uani 1 1 d .
N8 N 0.4296(4) -0.11286(9) 0.5131(2) 0.0093(6) Uani 1 1 d .
C1 C 0.9452(4) 0.02949(10) 0.7341(2) 0.0101(7) Uani 1 1 d .
C2 C 0.7867(4) 0.03830(11) 0.7142(2) 0.0108(7) Uani 1 1 d .
C3 C 0.3190(5) 0.02627(11) 0.8853(2) 0.0121(7) Uani 1 1 d .
C4 C 0.3435(4) 0.03664(11) 0.8170(2) 0.0115(7) Uani 1 1 d .
C5 C 0.6326(4) 0.07661(10) 0.7304(2) 0.0097(7) Uani 1 1 d .
C6 C 0.5259(5) 0.09147(12) 0.6560(3) 0.0144(8) Uani 1 1 d .
H6 H 0.5506 0.0970 0.6180 0.017 Uiso 1 1 calc R
C7 C 0.3823(5) 0.09801(13) 0.6387(3) 0.0179(9) Uani 1 1 d .
H7 H 0.3103 0.1079 0.5887 0.022 Uiso 1 1 calc R
C8 C 0.3450(5) 0.08994(11) 0.6957(3) 0.0132(8) Uani 1 1 d .
H8 H 0.2483 0.0943 0.6837 0.016 Uiso 1 1 calc R
C9 C 0.4523(4) 0.07539(10) 0.7702(2) 0.0090(7) Uani 1 1 d .
C10 C 0.5974(4) 0.06876(11) 0.7881(2) 0.0114(7) Uani 1 1 d .
H10 H 0.6699 0.0591 0.8382 0.014 Uiso 1 1 calc R
C11 C 1.1789(4) 0.14677(10) 0.9010(2) 0.0083(7) Uani 1 1 d .
C12 C 1.0314(4) 0.15877(10) 0.8915(2) 0.0078(7) Uani 1 1 d .
C13 C 0.5731(4) 0.13627(11) 1.0583(3) 0.0111(7) Uani 1 1 d .
C14 C 0.6085(4) 0.15368(10) 0.9993(2) 0.0099(7) Uani 1 1 d .
C15 C 0.7756(4) 0.14923(10) 0.8317(2) 0.0093(7) Uani 1 1 d .
C16 C 0.6762(5) 0.17094(11) 0.7665(2) 0.0125(7) Uani 1 1 d .
H16 H 0.6987 0.1784 0.7286 0.015 Uiso 1 1 calc R
C17 C 0.5419(5) 0.18144(12) 0.7588(3) 0.0155(8) Uani 1 1 d .
H17 H 0.4754 0.1963 0.7159 0.019 Uiso 1 1 calc R
C18 C 0.5065(4) 0.16994(11) 0.8145(3) 0.0125(7) Uani 1 1 d .
H18 H 0.4164 0.1768 0.8087 0.015 Uiso 1 1 calc R
C19 C 0.6067(4) 0.14803(10) 0.8790(2) 0.0095(7) Uani 1 1 d .
C20 C 0.7412(4) 0.13785(10) 0.8878(2) 0.0099(7) Uani 1 1 d .
H20 H 0.8084 0.1234 0.9313 0.012 Uiso 1 1 calc R
C21 C -0.1292(4) -0.22251(11) 0.5940(2) 0.0095(7) Uani 1 1 d .
C22 C -0.1127(4) -0.21768(10) 0.5214(2) 0.0078(7) Uani 1 1 d .
C23 C 0.4908(4) -0.22976(11) 0.4496(2) 0.0102(7) Uani 1 1 d .
C24 C 0.3278(4) -0.22035(10) 0.4203(2) 0.0087(7) Uani 1 1 d .
C25 C -0.0199(4) -0.18078(10) 0.4599(2) 0.0078(7) Uani 1 1 d .
C26 C -0.1284(4) -0.16756(11) 0.3836(3) 0.0124(7) Uani 1 1 d .
H26 H -0.2258 -0.1636 0.3707 0.015 Uiso 1 1 calc R
C27 C -0.0909(5) -0.16031(12) 0.3265(3) 0.0163(8) Uani 1 1 d .
H27 H -0.1632 -0.1510 0.2758 0.020 Uiso 1 1 calc R
C28 C 0.0537(5) -0.16687(11) 0.3445(3) 0.0135(8) Uani 1 1 d .
H28 H 0.0779 -0.1624 0.3058 0.016 Uiso 1 1 calc R
C29 C 0.1620(4) -0.18022(10) 0.4211(2) 0.0080(7) Uani 1 1 d .
C30 C 0.1252(4) -0.18758(10) 0.4783(2) 0.0089(7) Uani 1 1 d .
H30 H 0.1971 -0.1970 0.5289 0.011 Uiso 1 1 calc R
C31 C 0.0714(4) -0.10082(11) 0.7200(2) 0.0104(7) Uani 1 1 d .
C32 C 0.1058(4) -0.08801(11) 0.6572(2) 0.0103(7) Uani 1 1 d .
C33 C 0.6862(4) -0.10130(10) 0.5597(2) 0.0091(7) Uani 1 1 d .
C34 C 0.5338(4) -0.08800(10) 0.5423(2) 0.0093(7) Uani 1 1 d .
C35 C 0.1164(4) -0.10181(10) 0.5445(2) 0.0097(7) Uani 1 1 d .
C36 C 0.0174(5) -0.08086(12) 0.4785(3) 0.0153(8) Uani 1 1 d .
H36 H -0.0724 -0.0733 0.4721 0.018 Uiso 1 1 calc R
C37 C 0.0527(5) -0.07113(13) 0.4216(3) 0.0192(9) Uani 1 1 d .
H37 H -0.0141 -0.0573 0.3767 0.023 Uiso 1 1 calc R
C38 C 0.1881(5) -0.08218(12) 0.4321(3) 0.0149(8) Uani 1 1 d .
H38 H 0.2117 -0.0759 0.3940 0.018 Uiso 1 1 calc R
C39 C 0.2876(4) -0.10262(10) 0.4995(2) 0.0088(7) Uani 1 1 d .
C40 C 0.2515(4) -0.11296(11) 0.5553(2) 0.0102(7) Uani 1 1 d .
H40 H 0.3172 -0.1272 0.5997 0.012 Uiso 1 1 calc R
O10W O 0.1599(8) -0.00061(12) 0.5658(4) 0.0661(19) Uani 1 1 d .
O11W O 0.4882(8) -0.01169(18) 0.7122(5) 0.083(2) Uani 1 1 d .
O12W O 0.6567(6) -0.01052(13) 0.8839(4) 0.0631(17) Uani 1 1 d .
O13W O -0.0891(5) -0.01265(11) 0.8758(2) 0.0330(9) Uani 1 1 d .
O14W O 0.0245(5) -0.42514(12) 0.4639(3) 0.0383(9) Uani 1 1 d .
O15W O 0.746(3) -0.1087(5) 0.9259(10) 0.43(2) Uani 1 1 d .
O16W O -0.0317(7) -0.35193(16) 0.4132(4) 0.0618(16) Uani 1 1 d .
O17W O 0.5197(8) -0.08790(17) 0.7459(5) 0.089(3) Uani 1 1 d .
O18W O 0.4762(4) -0.16427(10) 0.7401(2) 0.0260(7) Uani 1 1 d .
O19W O -0.3094(4) -0.25334(10) 0.1915(2) 0.0235(7) Uani 1 1 d .
O20W O -0.6234(4) -0.24490(9) 0.0799(2) 0.0226(7) Uani 1 1 d .
O21W O -0.0737(4) -0.25541(9) 0.3563(2) 0.0215(7) Uani 1 1 d .
O22W O -0.8227(4) -0.24652(9) 0.1319(2) 0.0210(7) Uani 1 1 d .
O23W O -0.1912(5) -0.36970(11) 0.2482(3) 0.0342(9) 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'
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
N3 Cu1 N1 102.69(14) . .
N3 Cu1 O2 170.91(13) . .
N1 Cu1 O2 82.20(13) . .
N3 Cu1 O8 83.07(13) . .
N1 Cu1 O8 172.18(13) . .
O2 Cu1 O8 91.40(11) . .
N3 Cu1 O4W 104.00(13) . .
N1 Cu1 O4W 94.26(14) . .
O2 Cu1 O4W 83.08(12) . .
O8 Cu1 O4W 89.39(13) . .
N2 Cu2 N4 104.85(14) . .
N2 Cu2 O11 171.06(13) . .
N4 Cu2 O11 83.93(13) . .
N2 Cu2 O5 84.78(13) . .
N4 Cu2 O5 169.85(13) . .
O11 Cu2 O5 86.55(12) . .
N5 Cu3 O14 84.64(13) . .
N5 Cu3 N7 106.21(14) . .
O14 Cu3 N7 168.25(13) . .
N5 Cu3 O19 169.99(13) . .
O14 Cu3 O19 85.69(12) . .
N7 Cu3 O19 83.24(13) . .
N8 Cu4 N6 102.36(14) . .
N8 Cu4 O17 170.37(13) . .
N6 Cu4 O17 82.41(13) . .
N8 Cu4 O22 82.65(13) . .
N6 Cu4 O22 166.75(13) . .
O17 Cu4 O22 90.94(11) . .
N8 Cu4 O9W 93.63(13) . .
N6 Cu4 O9W 101.51(13) . .
O17 Cu4 O9W 93.58(13) . .
O22 Cu4 O9W 90.29(12) . .
O3 Mn1 O1W 93.09(12) . .
O3 Mn1 O24 100.09(11) . .
O1W Mn1 O24 92.74(12) . .
O3 Mn1 O23 171.18(12) . .
O1W Mn1 O23 95.29(12) . .
O24 Mn1 O23 76.79(11) . .
O3 Mn1 O2W 83.58(13) . .
O1W Mn1 O2W 175.90(14) . .
O24 Mn1 O2W 85.51(13) . .
O23 Mn1 O2W 87.93(12) . .
O3 Mn1 O1 75.12(11) . .
O1W Mn1 O1 95.57(12) . .
O24 Mn1 O1 170.61(11) . .
O23 Mn1 O1 106.72(11) . .
O2W Mn1 O1 85.91(13) . .
O6 Mn2 O21 95.86(12) . .
O6 Mn2 O4 80.04(11) . .
O21 Mn2 O4 173.29(12) . .
O6 Mn2 O20 174.48(12) . .
O21 Mn2 O20 79.45(11) . .
O4 Mn2 O20 104.35(11) . .
O6 Mn2 O3W 88.52(13) . .
O21 Mn2 O3W 89.04(13) . .
O4 Mn2 O3W 85.57(13) . .
O20 Mn2 O3W 88.49(13) . .
O6 Mn2 O1 91.49(11) . 1_455
O21 Mn2 O1 97.40(12) . 1_455
O4 Mn2 O1 88.06(12) . 1_455
O20 Mn2 O1 92.01(12) . 1_455
O3W Mn2 O1 173.52(12) . 1_455
O6W Mn3 O13 168.23(12) . 2_656
O6W Mn3 O15 92.53(12) . 2_656
O13 Mn3 O15 77.25(10) 2_656 2_656
O6W Mn3 O9 88.20(13) . .
O13 Mn3 O9 86.03(12) 2_656 .
O15 Mn3 O9 90.09(11) 2_656 .
O6W Mn3 O7 94.72(13) . .
O13 Mn3 O7 93.70(11) 2_656 .
O15 Mn3 O7 163.26(11) 2_656 .
O9 Mn3 O7 75.09(11) . .
O6W Mn3 O16 97.40(12) . 2_756
O13 Mn3 O16 89.27(11) 2_656 2_756
O15 Mn3 O16 94.31(11) 2_656 2_756
O9 Mn3 O16 172.71(11) . 2_756
O7 Mn3 O16 99.69(11) . 2_756
O18 Mn4 O8W 105.72(13) 2_656 .
O18 Mn4 O10 166.39(12) 2_656 .
O8W Mn4 O10 83.73(12) . .
O18 Mn4 O12 94.53(12) 2_656 .
O8W Mn4 O12 159.74(13) . .
O10 Mn4 O12 76.42(11) . .
O18 Mn4 O7W 83.90(12) 2_656 .
O8W Mn4 O7W 94.25(13) . .
O10 Mn4 O7W 105.49(12) . .
O12 Mn4 O7W 87.28(13) . .
O18 Mn4 O16 73.85(10) 2_656 2_656
O8W Mn4 O16 96.14(13) . 2_656
O10 Mn4 O16 95.71(11) . 2_656
O12 Mn4 O16 89.87(11) . 2_656
O7W Mn4 O16 157.28(11) . 2_656
C1 O1 Mn1 111.6(3) . .
C1 O1 Mn2 124.2(3) . 1_655
Mn1 O1 Mn2 122.44(13) . 1_655
C1 O2 Cu1 113.4(2) . .
C2 O3 Mn1 117.6(3) . .
C3 O4 Mn2 111.8(3) . .
C3 O5 Cu2 111.0(3) . .
C4 O6 Mn2 112.4(2) . .
C11 O7 Mn3 115.5(2) . .
C11 O8 Cu1 112.2(2) . .
C12 O9 Mn3 114.4(2) . .
C13 O10 Mn4 114.6(3) . .
C13 O11 Cu2 112.3(3) . .
C14 O12 Mn4 113.8(2) . .
C21 O13 Mn3 113.0(2) . 2_646
C21 O14 Cu3 112.1(2) . .
C22 O15 Mn3 112.7(2) . 2_646
C23 O16 Mn3 125.9(3) . 2_746
C23 O16 Mn4 110.7(2) . 2_646
Mn3 O16 Mn4 122.52(12) 2_746 2_646
C23 O17 Cu4 113.5(2) . .
C24 O18 Mn4 119.6(2) . 2_646
C31 O19 Cu3 112.5(3) . .
C31 O20 Mn2 111.9(3) . .
C32 O21 Mn2 112.4(3) . .
C33 O22 Cu4 112.5(2) . .
C33 O23 Mn1 114.2(2) . .
C34 O24 Mn1 113.0(2) . .
C2 N1 C5 115.2(3) . .
C2 N1 Cu1 113.9(3) . .
C5 N1 Cu1 130.9(3) . .
C4 N2 C9 116.1(3) . .
C4 N2 Cu2 111.8(3) . .
C9 N2 Cu2 131.9(3) . .
C12 N3 C15 115.4(3) . .
C12 N3 Cu1 112.9(3) . .
C15 N3 Cu1 130.7(3) . .
C14 N4 C19 117.9(3) . .
C14 N4 Cu2 112.6(3) . .
C19 N4 Cu2 129.5(3) . .
C22 N5 C25 118.2(3) . .
C22 N5 Cu3 112.3(3) . .
C25 N5 Cu3 129.4(3) . .
C24 N6 C29 115.0(3) . .
C24 N6 Cu4 113.4(3) . .
C29 N6 Cu4 131.2(3) . .
C32 N7 C35 116.1(3) . .
C32 N7 Cu3 112.8(3) . .
C35 N7 Cu3 130.6(3) . .
C34 N8 C39 116.5(3) . .
C34 N8 Cu4 113.9(3) . .
C39 N8 Cu4 129.4(3) . .
O2 C1 O1 126.6(4) . .
O2 C1 C2 116.1(3) . .
O1 C1 C2 117.3(3) . .
O3 C2 N1 128.5(4) . .
O3 C2 C1 117.5(3) . .
N1 C2 C1 113.9(3) . .
O4 C3 O5 124.6(4) . .
O4 C3 C4 117.8(4) . .
O5 C3 C4 117.6(4) . .
O6 C4 N2 127.4(4) . .
O6 C4 C3 117.8(4) . .
N2 C4 C3 114.7(4) . .
C6 C5 C10 120.6(4) . .
C6 C5 N1 120.6(3) . .
C10 C5 N1 118.8(4) . .
C5 C6 C7 119.5(4) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C8 120.5(4) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 119.7(4) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 120.1(4) . .
C8 C9 N2 121.1(3) . .
C10 C9 N2 118.9(3) . .
C5 C10 C9 119.6(4) . .
C5 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
O7 C11 O8 126.6(4) . .
O7 C11 C12 116.9(3) . .
O8 C11 C12 116.5(3) . .
O9 C12 N3 128.0(3) . .
O9 C12 C11 117.9(3) . .
N3 C12 C11 114.1(3) . .
O10 C13 O11 125.1(4) . .
O10 C13 C14 118.4(4) . .
O11 C13 C14 116.4(3) . .
O12 C14 N4 128.8(4) . .
O12 C14 C13 116.8(3) . .
N4 C14 C13 114.4(3) . .
C20 C15 C16 120.4(4) . .
C20 C15 N3 118.8(3) . .
C16 C15 N3 120.7(3) . .
C15 C16 C17 119.0(4) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C18 C17 C16 120.8(4) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C19 C18 C17 119.5(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C20 C19 C18 120.2(4) . .
C20 C19 N4 118.6(3) . .
C18 C19 N4 121.1(3) . .
C19 C20 C15 120.1(4) . .
C19 C20 H20 119.9 . .
C15 C20 H20 119.9 . .
O13 C21 O14 124.4(4) . .
O13 C21 C22 118.4(3) . .
O14 C21 C22 117.2(3) . .
O15 C22 N5 128.3(4) . .
O15 C22 C21 118.0(3) . .
N5 C22 C21 113.7(3) . .
O17 C23 O16 127.0(4) . .
O17 C23 C24 115.9(3) . .
O16 C23 C24 117.0(3) . .
O18 C24 N6 127.2(4) . .
O18 C24 C23 118.6(3) . .
N6 C24 C23 114.2(3) . .
C26 C25 C30 120.0(3) . .
C26 C25 N5 121.2(3) . .
C30 C25 N5 118.8(3) . .
C25 C26 C27 119.9(4) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C26 C27 C28 120.6(4) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C29 119.3(4) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C30 C29 C28 120.4(3) . .
C30 C29 N6 118.9(3) . .
C28 C29 N6 120.6(3) . .
C29 C30 C25 119.9(4) . .
C29 C30 H30 120.1 . .
C25 C30 H30 120.1 . .
O20 C31 O19 125.3(4) . .
O20 C31 C32 117.9(4) . .
O19 C31 C32 116.8(3) . .
O21 C32 N7 128.2(4) . .
O21 C32 C31 117.9(3) . .
N7 C32 C31 113.9(3) . .
O23 C33 O22 126.1(4) . .
O23 C33 C34 116.9(3) . .
O22 C33 C34 117.0(3) . .
O24 C34 N8 128.2(4) . .
O24 C34 C33 118.0(3) . .
N8 C34 C33 113.8(3) . .
C36 C35 C40 120.8(4) . .
C36 C35 N7 121.0(4) . .
C40 C35 N7 118.3(4) . .
C35 C36 C37 119.6(4) . .
C35 C36 H36 120.2 . .
C37 C36 H36 120.2 . .
C38 C37 C36 119.9(4) . .
C38 C37 H37 120.1 . .
C36 C37 H37 120.1 . .
C39 C38 C37 119.8(4) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C40 C39 C38 120.4(4) . .
C40 C39 N8 119.0(3) . .
C38 C39 N8 120.6(3) . .
C39 C40 C35 119.4(4) . .
C39 C40 H40 120.3 . .
C35 C40 H40 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.967(3) .
Cu1 N1 1.984(3) .
Cu1 O2 2.002(3) .
Cu1 O8 2.006(3) .
Cu1 O4W 2.427(4) .
Cu2 N2 1.960(3) .
Cu2 N4 1.966(3) .
Cu2 O11 1.969(3) .
Cu2 O5 1.987(3) .
Cu3 N5 1.956(3) .
Cu3 O14 1.956(3) .
Cu3 N7 1.965(3) .
Cu3 O19 1.978(3) .
Cu4 N8 1.976(3) .
Cu4 N6 1.980(3) .
Cu4 O17 1.998(3) .
Cu4 O22 2.018(3) .
Cu4 O9W 2.360(3) .
Mn1 O3 2.125(3) .
Mn1 O1W 2.150(3) .
Mn1 O24 2.163(3) .
Mn1 O23 2.165(3) .
Mn1 O2W 2.259(3) .
Mn1 O1 2.297(3) .
Mn2 O6 2.089(3) .
Mn2 O21 2.098(3) .
Mn2 O4 2.130(3) .
Mn2 O20 2.132(3) .
Mn2 O3W 2.278(4) .
Mn2 O1 2.313(3) 1_455
Mn3 O6W 2.126(3) .
Mn3 O13 2.175(3) 2_656
Mn3 O15 2.176(3) 2_656
Mn3 O9 2.201(3) .
Mn3 O7 2.206(3) .
Mn3 O16 2.249(3) 2_756
Mn4 O18 2.098(3) 2_656
Mn4 O8W 2.127(3) .
Mn4 O10 2.166(3) .
Mn4 O12 2.183(3) .
Mn4 O7W 2.185(3) .
Mn4 O16 2.397(3) 2_656
O1 C1 1.261(5) .
O1 Mn2 2.313(3) 1_655
O2 C1 1.260(5) .
O3 C2 1.260(5) .
O4 C3 1.251(5) .
O5 C3 1.254(5) .
O6 C4 1.272(5) .
O7 C11 1.243(5) .
O8 C11 1.270(5) .
O9 C12 1.262(5) .
O10 C13 1.237(5) .
O11 C13 1.271(5) .
O12 C14 1.269(5) .
O13 C21 1.250(5) .
O13 Mn3 2.175(3) 2_646
O14 C21 1.268(5) .
O15 C22 1.267(5) .
O15 Mn3 2.176(3) 2_646
O16 C23 1.256(5) .
O16 Mn3 2.249(3) 2_746
O16 Mn4 2.397(3) 2_646
O17 C23 1.256(5) .
O18 C24 1.263(5) .
O18 Mn4 2.099(3) 2_646
O19 C31 1.255(5) .
O20 C31 1.252(5) .
O21 C32 1.267(5) .
O22 C33 1.263(5) .
O23 C33 1.242(5) .
O24 C34 1.261(5) .
N1 C2 1.299(5) .
N1 C5 1.431(5) .
N2 C4 1.299(5) .
N2 C9 1.422(5) .
N3 C12 1.310(5) .
N3 C15 1.434(5) .
N4 C14 1.298(5) .
N4 C19 1.430(5) .
N5 C22 1.314(5) .
N5 C25 1.426(5) .
N6 C24 1.304(5) .
N6 C29 1.427(5) .
N7 C32 1.297(5) .
N7 C35 1.427(5) .
N8 C34 1.309(5) .
N8 C39 1.426(5) .
C1 C2 1.535(5) .
C3 C4 1.535(5) .
C5 C6 1.384(6) .
C5 C10 1.389(5) .
C6 C7 1.385(6) .
C6 H6 0.9300 .
C7 C8 1.394(6) .
C7 H7 0.9300 .
C8 C9 1.383(6) .
C8 H8 0.9300 .
C9 C10 1.397(5) .
C10 H10 0.9300 .
C11 C12 1.531(5) .
C13 C14 1.529(5) .
C15 C20 1.389(5) .
C15 C16 1.389(6) .
C16 C17 1.397(6) .
C16 H16 0.9300 .
C17 C18 1.390(6) .
C17 H17 0.9300 .
C18 C19 1.390(6) .
C18 H18 0.9300 .
C19 C20 1.387(5) .
C20 H20 0.9300 .
C21 C22 1.525(5) .
C23 C24 1.533(5) .
C25 C26 1.390(5) .
C25 C30 1.394(5) .
C26 C27 1.390(6) .
C26 H26 0.9300 .
C27 C28 1.391(6) .
C27 H27 0.9300 .
C28 C29 1.395(5) .
C28 H28 0.9300 .
C29 C30 1.389(5) .
C30 H30 0.9300 .
C31 C32 1.525(5) .
C33 C34 1.535(5) .
C35 C36 1.381(6) .
C35 C40 1.387(5) .
C36 C37 1.393(6) .
C36 H36 0.9300 .
C37 C38 1.391(6) .
C37 H37 0.9300 .
C38 C39 1.385(6) .
C38 H38 0.9300 .
C39 C40 1.385(5) .
C40 H40 0.9300 .
