# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1516021'
_audit_update_record             
;
2017-03-31 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'Tetrakis-[2-((2-oxidoethylimino)methyl)phenolate]-tris(methanol)-tricopper(II) manganese(III) Triiodide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H48 Cu3 Mn N4 O11, I3'
_chemical_formula_sum            'C39 H48 Cu3 I3 Mn N4 O11'
_chemical_formula_weight         1375.07

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3737(11)
_cell_length_b                   15.6103(8)
_cell_length_c                   23.0857(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.535(9)
_cell_angle_gamma                90
_cell_volume                     4814.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.00

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_F_000             2676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.544
_shelx_estimated_absorpt_T_min   0.509
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_T_max  0.6600
_exptl_absorpt_process_details   
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       'φ oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38085
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10399
_reflns_number_gt                7203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'


#------------------------------- Refinement data-----------------------#


_refine_special_details          
;
 Partial isomorphic substitution Cu/Mn was suggested by mean square 
 displacement  amplitude (MSDA) analysis and parameters of Hirshfeld 
 rigid-bond tests. The refinement of isotropic thermal parameters suggested 
 the presence of one Cu position, one preferable Mn position (0.6) and two 
 mixed positions with partial contributions of 0.8 (Cu) and 0.2 (Mn). 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10399
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0718
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.33258(3) 0.53611(2) 0.14620(2) 0.07069(10) Uani 1 1 d . . . . .
I2 I 0.52228(2) 0.45816(2) 0.18582(2) 0.05884(9) Uani 1 1 d . . . . .
I3 I 0.71354(2) 0.37980(2) 0.22549(2) 0.06901(10) Uani 1 1 d . . . . .
Cu1 Cu 0.31969(3) 0.92437(2) 0.09102(2) 0.03022(9) Uani 1 1 d . . . . .
Cu2 Cu 0.20640(3) 0.88747(3) -0.03025(2) 0.02796(9) Uani 0.8 1 d . . P . .
Mn2 Mn 0.20640(3) 0.88747(3) -0.03025(2) 0.02796(9) Uani 0.2 1 d . . P . .
Cu3 Cu 0.35174(3) 0.73682(3) 0.04963(2) 0.02993(9) Uani 0.8 1 d . . P . .
Mn3 Mn 0.35174(3) 0.73682(3) 0.04963(2) 0.02993(9) Uani 0.2 1 d . . P . .
Cu4 Cu 0.12708(3) 0.77398(3) 0.07153(2) 0.03132(10) Uani 0.4 1 d . . P . .
Mn4 Mn 0.12708(3) 0.77398(3) 0.07153(2) 0.03132(10) Uani 0.6 1 d . . P . .
O1 O 0.29294(16) 0.80295(14) 0.11193(9) 0.0313(5) Uani 1 1 d . . . . .
O2 O 0.31872(19) 1.04308(14) 0.07116(10) 0.0392(6) Uani 1 1 d . . . . .
O3 O 0.33804(15) 0.88481(13) 0.01171(9) 0.0277(5) Uani 1 1 d . . . . .
O4 O 0.08193(16) 0.86969(16) -0.07181(10) 0.0369(5) Uani 1 1 d . . . . .
O5 O 0.21626(16) 0.73527(14) 0.01277(10) 0.0339(5) Uani 1 1 d . . . . .
O6 O 0.48488(17) 0.73993(16) 0.08196(11) 0.0413(6) Uani 1 1 d . . . . .
O7 O 0.14433(15) 0.89120(13) 0.04541(9) 0.0289(5) Uani 1 1 d . . . . .
O8 O 0.1076(2) 0.66396(15) 0.10051(12) 0.0471(6) Uani 1 1 d . . . . .
O9 O 0.50384(19) 0.90607(17) 0.11087(11) 0.0472(6) Uani 1 1 d . . . . .
H9O H 0.4995 0.8528 0.1036 0.071 Uiso 1 1 d R U . . .
O10 O 0.20427(19) 1.03979(16) -0.02768(11) 0.0441(6) Uani 1 1 d . . . . .
H10O H 0.2437 1.0453 0.0019 0.066 Uiso 1 1 d R U . . .
O11 O -0.0057(2) 0.7671(2) 0.00351(14) 0.0647(8) Uani 1 1 d . . . . .
H11O H 0.0170 0.7953 -0.0246 0.097 Uiso 1 1 d R U . . .
N1 N 0.3030(2) 0.94512(17) 0.17299(11) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.28544(18) 0.87387(17) -0.09799(11) 0.0291(6) Uani 1 1 d . . . . .
N3 N 0.3841(2) 0.66000(17) -0.01224(12) 0.0339(6) Uani 1 1 d . . . . .
N4 N 0.0431(2) 0.82741(17) 0.12874(11) 0.0308(6) Uani 1 1 d . . . . .
C1 C 0.3193(3) 0.7910(2) 0.17237(14) 0.0378(8) Uani 1 1 d . . . . .
H1A H 0.3921 0.7863 0.1781 0.045 Uiso 1 1 calc R U . . .
H1B H 0.2890 0.7381 0.1863 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2817(3) 0.8668(2) 0.20561(14) 0.0383(8) Uani 1 1 d . . . . .
H2A H 0.2095 0.8615 0.2103 0.046 Uiso 1 1 calc R U . . .
H2B H 0.3152 0.8692 0.2442 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3136(3) 1.0178(2) 0.19815(15) 0.0354(8) Uani 1 1 d . . . . .
H3 H 0.3103 1.0189 0.2387 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3301(2) 1.0981(2) 0.16927(15) 0.0347(7) Uani 1 1 d . . . . .
C5 C 0.3441(3) 1.1709(3) 0.20378(18) 0.0500(10) Uani 1 1 d . . . . .
H5 H 0.3454 1.1646 0.2443 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3559(4) 1.2503(3) 0.1813(2) 0.0625(12) Uani 1 1 d . . . . .
H6 H 0.3653 1.2980 0.2058 0.075 Uiso 1 1 calc R U . . .
C7 C 0.3541(3) 1.2600(2) 0.1218(2) 0.0538(11) Uani 1 1 d . . . . .
H7 H 0.3619 1.3149 0.1059 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3410(3) 1.1907(2) 0.08538(17) 0.0428(8) Uani 1 1 d . . . . .
H8 H 0.3395 1.1991 0.0450 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3297(2) 1.1075(2) 0.10776(15) 0.0322(7) Uani 1 1 d . . . . .
C10 C 0.4124(2) 0.9167(2) -0.02578(14) 0.0324(7) Uani 1 1 d . . . . .
H10A H 0.4797 0.9037 -0.0096 0.039 Uiso 1 1 calc R U . . .
H10B H 0.4061 0.9789 -0.0302 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3947(2) 0.8723(2) -0.08423(14) 0.0348(8) Uani 1 1 d . . . . .
H11A H 0.4303 0.9025 -0.1143 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4189 0.8131 -0.0822 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2513(2) 0.8601(2) -0.15003(14) 0.0314(7) Uani 1 1 d . . . . .
H12 H 0.2979 0.8536 -0.1790 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1461(2) 0.8537(2) -0.16733(14) 0.0315(7) Uani 1 1 d . . . . .
C14 C 0.1232(3) 0.8386(2) -0.22721(15) 0.0389(8) Uani 1 1 d . . . . .
H14 H 0.1754 0.8361 -0.2531 0.047 Uiso 1 1 calc R U . . .
C15 C 0.0260(3) 0.8277(2) -0.24781(16) 0.0448(9) Uani 1 1 d . . . . .
H15 H 0.0118 0.8176 -0.2875 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0505(3) 0.8317(2) -0.20982(17) 0.0455(9) Uani 1 1 d . . . . .
H16 H -0.1170 0.8249 -0.2239 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0309(3) 0.8457(2) -0.15111(16) 0.0413(8) Uani 1 1 d . . . . .
H17 H -0.0842 0.8475 -0.1260 0.050 Uiso 1 1 calc R U . . .
C18 C 0.0684(2) 0.8571(2) -0.12851(14) 0.0316(7) Uani 1 1 d . . . . .
C19 C 0.2036(3) 0.6591(2) -0.02161(16) 0.0411(8) Uani 1 1 d . . . . .
H19A H 0.1461 0.6652 -0.0491 0.049 Uiso 1 1 calc R U . . .
H19B H 0.1921 0.6095 0.0033 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2989(3) 0.6468(2) -0.05392(15) 0.0381(8) Uani 1 1 d . . . . .
H20A H 0.3010 0.5889 -0.0702 0.046 Uiso 1 1 calc R U . . .
H20B H 0.3016 0.6882 -0.0857 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4677(3) 0.6210(2) -0.01766(16) 0.0389(8) Uani 1 1 d . . . . .
H21 H 0.4727 0.5833 -0.0492 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5544(3) 0.6309(2) 0.02103(17) 0.0390(8) Uani 1 1 d . . . . .
C23 C 0.6392(3) 0.5805(2) 0.0095(2) 0.0499(10) Uani 1 1 d . . . . .
H23 H 0.6363 0.5429 -0.0223 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7251(3) 0.5853(3) 0.0436(2) 0.0604(12) Uani 1 1 d . . . . .
H24 H 0.7808 0.5515 0.0352 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7293(3) 0.6404(3) 0.0905(2) 0.0594(12) Uani 1 1 d . . . . .
H25 H 0.7878 0.6430 0.1146 0.071 Uiso 1 1 calc R U . . .
C26 C 0.6485(3) 0.6919(3) 0.10267(18) 0.0467(9) Uani 1 1 d . . . . .
H26 H 0.6533 0.7297 0.1344 0.056 Uiso 1 1 calc R U . . .
C27 C 0.5598(3) 0.6884(2) 0.06840(16) 0.0372(8) Uani 1 1 d . . . . .
C28 C 0.0625(2) 0.9442(2) 0.06188(14) 0.0321(7) Uani 1 1 d . . . . .
H28A H 0.0032 0.9330 0.0366 0.039 Uiso 1 1 calc R U . . .
H28B H 0.0802 1.0049 0.0586 0.039 Uiso 1 1 calc R U . . .
C29 C 0.0415(3) 0.9223(2) 0.12459(15) 0.0346(7) Uani 1 1 d . . . . .
H29A H 0.0928 0.9473 0.1511 0.042 Uiso 1 1 calc R U . . .
H29B H -0.0240 0.9446 0.1346 0.042 Uiso 1 1 calc R U . . .
C30 C -0.0114(3) 0.7877(2) 0.16485(15) 0.0356(8) Uani 1 1 d . . . . .
H30 H -0.0508 0.8208 0.1890 0.043 Uiso 1 1 calc R U . . .
C31 C -0.0158(3) 0.6961(2) 0.17059(15) 0.0357(8) Uani 1 1 d . . . . .
C32 C -0.0828(3) 0.6624(3) 0.21040(17) 0.0485(9) Uani 1 1 d . . . . .
H32 H -0.1193 0.7002 0.2331 0.058 Uiso 1 1 calc R U . . .
C33 C -0.0956(3) 0.5758(3) 0.2166(2) 0.0588(11) Uani 1 1 d . . . . .
H33 H -0.1413 0.5544 0.2427 0.071 Uiso 1 1 calc R U . . .
C34 C -0.0402(4) 0.5201(3) 0.1838(2) 0.0587(12) Uani 1 1 d . . . . .
H34 H -0.0495 0.4607 0.1877 0.070 Uiso 1 1 calc R U . . .
C35 C 0.0278(3) 0.5498(2) 0.14571(19) 0.0518(10) Uani 1 1 d . . . . .
H35 H 0.0656 0.5108 0.1247 0.062 Uiso 1 1 calc R U . . .
C36 C 0.0411(3) 0.6394(2) 0.13800(15) 0.0381(8) Uani 1 1 d . . . . .
C37 C 0.5531(3) 0.9192(3) 0.16602(18) 0.0584(11) Uani 1 1 d . . . . .
H37A H 0.6237 0.9296 0.1611 0.088 Uiso 1 1 calc R U . . .
H37B H 0.5452 0.8688 0.1899 0.088 Uiso 1 1 calc R U . . .
H37C H 0.5239 0.9684 0.1847 0.088 Uiso 1 1 calc R U . . .
C38 C 0.2259(3) 1.1003(3) -0.0701(2) 0.0609(12) Uani 1 1 d . . . . .
H38A H 0.2968 1.1140 -0.0673 0.091 Uiso 1 1 calc R U . . .
H38B H 0.1873 1.1519 -0.0641 0.091 Uiso 1 1 calc R U . . .
H38C H 0.2088 1.0770 -0.1082 0.091 Uiso 1 1 calc R U . . .
C39 C -0.0719(4) 0.7030(5) -0.0157(3) 0.109(2) Uani 1 1 d . . . . .
H39A H -0.0598 0.6515 0.0070 0.163 Uiso 1 1 calc R U . . .
H39B H -0.0618 0.6908 -0.0562 0.163 Uiso 1 1 calc R U . . .
H39C H -0.1402 0.7221 -0.0113 0.163 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.9237(5) . ?
I2 I3 2.9446(5) . ?
Cu1 O2 1.909(2) . ?
Cu1 N1 1.942(3) . ?
Cu1 O3 1.958(2) . ?
Cu1 O1 1.992(2) . ?
Cu2 O4 1.904(2) . ?
Cu2 N2 1.938(3) . ?
Cu2 O7 1.968(2) . ?
Cu2 O3 1.972(2) . ?
Cu2 O10 2.379(3) . ?
Cu3 O6 1.901(2) . ?
Cu3 N3 1.929(3) . ?
Cu3 O1 1.963(2) . ?
Cu3 O5 1.968(2) . ?
Cu4 O8 1.865(2) . ?
Cu4 O5 1.942(2) . ?
Cu4 O7 1.944(2) . ?
Cu4 N4 1.958(3) . ?
Cu4 O11 2.320(3) . ?
Cu4 O1 2.411(2) . ?
O1 C1 1.436(4) . ?
O2 C9 1.318(4) . ?
O3 C10 1.436(4) . ?
O4 C18 1.328(4) . ?
O5 C19 1.436(4) . ?
O6 C27 1.333(4) . ?
O7 C28 1.436(4) . ?
O8 C36 1.325(4) . ?
O9 C37 1.422(4) . ?
O9 H9O 0.8490 . ?
O10 C38 1.400(5) . ?
O10 H10O 0.8488 . ?
O11 C39 1.396(6) . ?
O11 H11O 0.8509 . ?
N1 C3 1.279(4) . ?
N1 C2 1.471(4) . ?
N2 C12 1.284(4) . ?
N2 C11 1.481(4) . ?
N3 C21 1.283(4) . ?
N3 C20 1.473(4) . ?
N4 C30 1.290(4) . ?
N4 C29 1.484(4) . ?
C1 C2 1.509(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.441(5) . ?
C3 H3 0.9400 . ?
C4 C5 1.396(5) . ?
C4 C9 1.427(5) . ?
C5 C6 1.357(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.376(5) . ?
C7 H7 0.9400 . ?
C8 C9 1.409(5) . ?
C8 H8 0.9400 . ?
C10 C11 1.526(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.448(4) . ?
C12 H12 0.9400 . ?
C13 C18 1.403(5) . ?
C13 C14 1.422(4) . ?
C14 C15 1.375(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9400 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.416(4) . ?
C17 H17 0.9400 . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.440(5) . ?
C21 H21 0.9400 . ?
C22 C27 1.414(5) . ?
C22 C23 1.415(5) . ?
C23 C24 1.365(6) . ?
C23 H23 0.9400 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.385(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.397(5) . ?
C26 H26 0.9400 . ?
C28 C29 1.526(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.437(5) . ?
C30 H30 0.9400 . ?
C31 C36 1.407(5) . ?
C31 C32 1.413(5) . ?
C32 C33 1.371(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.389(6) . ?
C33 H33 0.9400 . ?
C34 C35 1.373(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.422(5) . ?
C35 H35 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?

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
_geom_angle_publ_flag
I1 I2 I3 179.870(18) . . ?
O2 Cu1 N1 94.14(11) . . ?
O2 Cu1 O3 94.68(10) . . ?
N1 Cu1 O3 171.17(10) . . ?
O2 Cu1 O1 169.24(10) . . ?
N1 Cu1 O1 83.86(10) . . ?
O3 Cu1 O1 87.58(9) . . ?
O4 Cu2 N2 94.21(10) . . ?
O4 Cu2 O7 93.32(9) . . ?
N2 Cu2 O7 170.52(10) . . ?
O4 Cu2 O3 170.35(10) . . ?
N2 Cu2 O3 83.52(9) . . ?
O7 Cu2 O3 88.11(9) . . ?
O4 Cu2 O10 98.45(10) . . ?
N2 Cu2 O10 97.89(10) . . ?
O7 Cu2 O10 86.69(9) . . ?
O3 Cu2 O10 91.16(8) . . ?
O6 Cu3 N3 93.99(11) . . ?
O6 Cu3 O1 95.60(10) . . ?
N3 Cu3 O1 168.50(11) . . ?
O6 Cu3 O5 177.40(11) . . ?
N3 Cu3 O5 84.53(10) . . ?
O1 Cu3 O5 86.11(9) . . ?
O8 Cu4 O5 93.66(11) . . ?
O8 Cu4 O7 176.71(11) . . ?
O5 Cu4 O7 89.50(9) . . ?
O8 Cu4 N4 93.27(11) . . ?
O5 Cu4 N4 172.86(10) . . ?
O7 Cu4 N4 83.55(10) . . ?
O8 Cu4 O11 94.90(12) . . ?
O5 Cu4 O11 89.31(11) . . ?
O7 Cu4 O11 86.06(10) . . ?
N4 Cu4 O11 91.81(11) . . ?
O8 Cu4 O1 100.06(10) . . ?
O5 Cu4 O1 75.26(8) . . ?
O7 Cu4 O1 79.84(8) . . ?
N4 Cu4 O1 101.81(9) . . ?
O11 Cu4 O1 159.06(9) . . ?
C1 O1 Cu3 123.67(19) . . ?
C1 O1 Cu1 108.68(18) . . ?
Cu3 O1 Cu1 103.93(10) . . ?
C1 O1 Cu4 122.2(2) . . ?
Cu3 O1 Cu4 90.54(8) . . ?
Cu1 O1 Cu4 104.88(9) . . ?
C9 O2 Cu1 126.0(2) . . ?
C10 O3 Cu1 124.97(17) . . ?
C10 O3 Cu2 108.89(17) . . ?
Cu1 O3 Cu2 107.86(10) . . ?
C18 O4 Cu2 126.6(2) . . ?
C19 O5 Cu4 125.7(2) . . ?
C19 O5 Cu3 109.44(19) . . ?
Cu4 O5 Cu3 106.04(10) . . ?
C27 O6 Cu3 126.4(2) . . ?
C28 O7 Cu4 110.98(18) . . ?
C28 O7 Cu2 127.47(18) . . ?
Cu4 O7 Cu2 107.94(10) . . ?
C36 O8 Cu4 127.5(2) . . ?
C37 O9 H9O 110.1 . . ?
C38 O10 Cu2 130.9(3) . . ?
C38 O10 H10O 110.7 . . ?
Cu2 O10 H10O 96.5 . . ?
C39 O11 Cu4 134.8(3) . . ?
C39 O11 H11O 111.7 . . ?
Cu4 O11 H11O 101.8 . . ?
C3 N1 C2 121.6(3) . . ?
C3 N1 Cu1 125.1(2) . . ?
C2 N1 Cu1 113.2(2) . . ?
C12 N2 C11 120.3(3) . . ?
C12 N2 Cu2 126.1(2) . . ?
C11 N2 Cu2 113.37(19) . . ?
C21 N3 C20 121.5(3) . . ?
C21 N3 Cu3 126.3(2) . . ?
C20 N3 Cu3 112.2(2) . . ?
C30 N4 C29 121.0(3) . . ?
C30 N4 Cu4 126.0(2) . . ?
C29 N4 Cu4 112.9(2) . . ?
O1 C1 C2 108.6(3) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N1 C2 C1 108.3(3) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 125.3(3) . . ?
N1 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C9 118.6(3) . . ?
C5 C4 C3 117.6(3) . . ?
C9 C4 C3 123.8(3) . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 118.9(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
O2 C9 C8 118.6(3) . . ?
O2 C9 C4 123.7(3) . . ?
C8 C9 C4 117.7(3) . . ?
O3 C10 C11 106.9(2) . . ?
O3 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
O3 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N2 C11 C10 107.2(3) . . ?
N2 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
N2 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
N2 C12 C13 124.8(3) . . ?
N2 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C18 C13 C14 119.6(3) . . ?
C18 C13 C12 124.0(3) . . ?
C14 C13 C12 116.4(3) . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 121.1(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
O4 C18 C13 124.2(3) . . ?
O4 C18 C17 117.8(3) . . ?
C13 C18 C17 118.0(3) . . ?
O5 C19 C20 107.2(3) . . ?
O5 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
O5 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
N3 C20 C19 107.7(3) . . ?
N3 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
N3 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N3 C21 C22 124.7(3) . . ?
N3 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
C27 C22 C23 118.9(3) . . ?
C27 C22 C21 124.1(3) . . ?
C23 C22 C21 117.0(3) . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 119.3(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 120.9(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O6 C27 C26 118.1(3) . . ?
O6 C27 C22 123.4(3) . . ?
C26 C27 C22 118.4(3) . . ?
O7 C28 C29 107.3(2) . . ?
O7 C28 H28A 110.3 . . ?
C29 C28 H28A 110.3 . . ?
O7 C28 H28B 110.3 . . ?
C29 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
N4 C29 C28 106.4(3) . . ?
N4 C29 H29A 110.5 . . ?
C28 C29 H29A 110.5 . . ?
N4 C29 H29B 110.5 . . ?
C28 C29 H29B 110.5 . . ?
H29A C29 H29B 108.6 . . ?
N4 C30 C31 124.4(3) . . ?
N4 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C36 C31 C32 119.2(3) . . ?
C36 C31 C30 123.5(3) . . ?
C32 C31 C30 117.3(3) . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 119.3(4) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 121.5(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
O8 C36 C31 124.2(3) . . ?
O8 C36 C35 117.3(3) . . ?
C31 C36 C35 118.6(3) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O10 C38 H38A 109.5 . . ?
O10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O11 C39 H39A 109.5 . . ?
O11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Cu4 O8 C36 -169.5(3) . . . . ?
N4 Cu4 O8 C36 12.2(3) . . . . ?
O11 Cu4 O8 C36 -79.9(3) . . . . ?
O1 Cu4 O8 C36 114.8(3) . . . . ?
Cu3 O1 C1 C2 165.0(2) . . . . ?
Cu1 O1 C1 C2 42.9(3) . . . . ?
Cu4 O1 C1 C2 -79.3(3) . . . . ?
C3 N1 C2 C1 -154.4(3) . . . . ?
Cu1 N1 C2 C1 22.6(3) . . . . ?
O1 C1 C2 N1 -42.7(4) . . . . ?
C2 N1 C3 C4 -177.0(3) . . . . ?
Cu1 N1 C3 C4 6.3(5) . . . . ?
N1 C3 C4 C5 -177.4(3) . . . . ?
N1 C3 C4 C9 4.6(5) . . . . ?
C9 C4 C5 C6 1.0(6) . . . . ?
C3 C4 C5 C6 -177.1(4) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
Cu1 O2 C9 C8 171.4(2) . . . . ?
Cu1 O2 C9 C4 -9.2(5) . . . . ?
C7 C8 C9 O2 -179.1(3) . . . . ?
C7 C8 C9 C4 1.4(5) . . . . ?
C5 C4 C9 O2 178.9(3) . . . . ?
C3 C4 C9 O2 -3.1(5) . . . . ?
C5 C4 C9 C8 -1.7(5) . . . . ?
C3 C4 C9 C8 176.3(3) . . . . ?
Cu1 O3 C10 C11 -176.19(19) . . . . ?
Cu2 O3 C10 C11 -46.8(3) . . . . ?
C12 N2 C11 C10 163.1(3) . . . . ?
Cu2 N2 C11 C10 -22.2(3) . . . . ?
O3 C10 C11 N2 44.3(3) . . . . ?
C11 N2 C12 C13 175.1(3) . . . . ?
Cu2 N2 C12 C13 1.1(5) . . . . ?
N2 C12 C13 C18 -3.7(5) . . . . ?
N2 C12 C13 C14 179.7(3) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
C12 C13 C14 C15 177.1(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 -0.7(6) . . . . ?
C15 C16 C17 C18 0.7(6) . . . . ?
Cu2 O4 C18 C13 1.0(5) . . . . ?
Cu2 O4 C18 C17 -179.6(2) . . . . ?
C14 C13 C18 O4 179.1(3) . . . . ?
C12 C13 C18 O4 2.6(5) . . . . ?
C14 C13 C18 C17 -0.3(5) . . . . ?
C12 C13 C18 C17 -176.8(3) . . . . ?
C16 C17 C18 O4 -179.6(3) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
Cu4 O5 C19 C20 -170.6(2) . . . . ?
Cu3 O5 C19 C20 -42.7(3) . . . . ?
C21 N3 C20 C19 149.9(3) . . . . ?
Cu3 N3 C20 C19 -28.1(3) . . . . ?
O5 C19 C20 N3 45.8(4) . . . . ?
C20 N3 C21 C22 179.7(3) . . . . ?
Cu3 N3 C21 C22 -2.6(5) . . . . ?
N3 C21 C22 C27 -3.4(6) . . . . ?
N3 C21 C22 C23 177.9(3) . . . . ?
C27 C22 C23 C24 1.1(6) . . . . ?
C21 C22 C23 C24 179.9(4) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 -1.3(7) . . . . ?
C24 C25 C26 C27 1.2(6) . . . . ?
Cu3 O6 C27 C26 -170.7(3) . . . . ?
Cu3 O6 C27 C22 9.7(5) . . . . ?
C25 C26 C27 O6 -179.5(4) . . . . ?
C25 C26 C27 C22 0.1(5) . . . . ?
C23 C22 C27 O6 178.4(3) . . . . ?
C21 C22 C27 O6 -0.3(5) . . . . ?
C23 C22 C27 C26 -1.2(5) . . . . ?
C21 C22 C27 C26 -179.9(3) . . . . ?
Cu4 O7 C28 C29 44.0(3) . . . . ?
Cu2 O7 C28 C29 179.23(19) . . . . ?
C30 N4 C29 C28 -149.5(3) . . . . ?
Cu4 N4 C29 C28 26.7(3) . . . . ?
O7 C28 C29 N4 -44.8(3) . . . . ?
C29 N4 C30 C31 178.5(3) . . . . ?
Cu4 N4 C30 C31 2.8(5) . . . . ?
N4 C30 C31 C36 1.5(5) . . . . ?
N4 C30 C31 C32 -177.1(3) . . . . ?
C36 C31 C32 C33 -2.0(6) . . . . ?
C30 C31 C32 C33 176.7(4) . . . . ?
C31 C32 C33 C34 1.2(7) . . . . ?
C32 C33 C34 C35 0.7(7) . . . . ?
C33 C34 C35 C36 -1.6(7) . . . . ?
Cu4 O8 C36 C31 -11.8(5) . . . . ?
Cu4 O8 C36 C35 168.8(3) . . . . ?
C32 C31 C36 O8 -178.4(3) . . . . ?
C30 C31 C36 O8 3.0(5) . . . . ?
C32 C31 C36 C35 1.0(5) . . . . ?
C30 C31 C36 C35 -177.6(3) . . . . ?
C34 C35 C36 O8 -179.8(4) . . . . ?
C34 C35 C36 C31 0.8(6) . . . . ?

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
O9 H9O O6 0.85 1.84 2.687(4) 175.1 .
O10 H10O O2 0.85 1.85 2.691(3) 171.0 .
O11 H11O O4 0.85 1.84 2.672(4) 166.7 .

_refine_diff_density_max         1.456
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1516023'
_audit_update_record             
;
2017-03-31 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
Bis-[Tetrakis-[2-((2-oxidoethylimino)methyl)phenolate]-tris(methanol)-
tricopper(II) manganese(III)] Tetraisothiocyanatomanganate(II) 
Dimethanol solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C39 H48 Cu3 Mn N4 O11), C4 Mn N4 S4, 2(C H4 O)'
_chemical_formula_sum            'C84 H104 Cu6 Mn3 N12 O24 S4'
_chemical_formula_weight         2340.09

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5453(4)
_cell_length_b                   15.1781(4)
_cell_length_c                   26.9837(9)
_cell_angle_alpha                90.892(2)
_cell_angle_beta                 103.293(2)
_cell_angle_gamma                114.678(2)
_cell_volume                     4866.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    55094
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      25.50

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             2394
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.821
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_T_max  0.7065
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            55094
_diffrn_reflns_av_unetI/netI     0.1545
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.716
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18104
_reflns_number_gt                9405
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'

#------------------------------- Refinement data-----------------------# 


_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18104
_refine_ls_number_parameters     1204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45877(5) 0.45313(5) 0.15184(3) 0.02301(18) Uani 1 1 d . . . . .
Cu2 Cu 0.19431(5) 0.42450(5) 0.07261(3) 0.02115(17) Uani 1 1 d . . . . .
Cu3 Cu 0.31533(5) 0.30538(5) 0.04458(3) 0.02187(18) Uani 1 1 d . . . . .
Cu4 Cu 0.83353(6) 0.04019(5) 0.39543(3) 0.02830(19) Uani 1 1 d . . . . .
Cu5 Cu 0.79363(6) 0.18502(5) 0.47132(3) 0.0305(2) Uani 1 1 d . . . . .
Cu6 Cu 0.97448(6) 0.26163(5) 0.38560(3) 0.0311(2) Uani 1 1 d . . . . .
Mn1 Mn 0.20161(7) 0.27891(6) 0.15109(3) 0.0201(2) Uani 1 1 d . . . . .
Mn2 Mn 0.71652(7) 0.18776(6) 0.34183(3) 0.0272(2) Uani 1 1 d . . . . .
Mn3 Mn 0.15076(10) 0.78249(8) 0.20683(5) 0.0621(4) Uani 1 1 d . . . . .
N1 N 0.5358(4) 0.5902(3) 0.14256(18) 0.0236(11) Uani 1 1 d . . . . .
N2 N 0.1912(3) 0.5442(3) 0.09458(18) 0.0222(11) Uani 1 1 d . . . . .
N3 N 0.2286(3) 0.1711(3) 0.01431(17) 0.0218(11) Uani 1 1 d . . . . .
N4 N 0.1977(4) 0.1482(3) 0.15450(17) 0.0229(11) Uani 1 1 d . . . . .
N5 N 0.7745(4) -0.0523(3) 0.33377(18) 0.0266(12) Uani 1 1 d . . . . .
N6 N 0.9113(4) 0.2441(3) 0.53435(19) 0.0333(13) Uani 1 1 d . . . . .
N7 N 1.0680(4) 0.3996(3) 0.40094(19) 0.0326(13) Uani 1 1 d . . . . .
N8 N 0.5787(4) 0.0690(3) 0.3086(2) 0.0328(13) Uani 1 1 d . . . . .
N9 N 0.3134(6) 0.7974(4) 0.2213(3) 0.071(2) Uani 1 1 d . . . . .
N10 N 0.1214(6) 0.8181(5) 0.1332(3) 0.073(2) Uani 1 1 d . . . . .
N11 N 0.0573(6) 0.6453(5) 0.2196(3) 0.079(2) Uani 1 1 d . . . . .
N12 N 0.1448(7) 0.8867(5) 0.2532(3) 0.100(3) Uani 1 1 d . . . . .
O1 O 0.5395(3) 0.4796(3) 0.22337(14) 0.0290(10) Uani 1 1 d . . . . .
O2 O 0.3783(3) 0.4386(2) 0.07813(13) 0.0194(9) Uani 1 1 d . . . . .
O3 O 0.1585(3) 0.4369(3) 0.00194(14) 0.0244(9) Uani 1 1 d . . . . .
O4 O 0.2278(3) 0.4122(2) 0.14586(14) 0.0242(9) Uani 1 1 d . . . . .
O5 O 0.4543(3) 0.3112(2) 0.03697(15) 0.0263(10) Uani 1 1 d . . . . .
O6 O 0.1760(3) 0.2881(2) 0.06325(13) 0.0188(9) Uani 1 1 d . . . . .
O7 O 0.0457(3) 0.2276(2) 0.14311(14) 0.0228(9) Uani 1 1 d . . . . .
O8 O 0.3564(3) 0.3174(2) 0.15562(14) 0.0234(9) Uani 1 1 d . . . . .
O9 O 0.7766(3) -0.0569(3) 0.43836(14) 0.0299(10) Uani 1 1 d . . . . .
O10 O 0.8574(3) 0.1373(3) 0.34621(14) 0.0261(9) Uani 1 1 d . . . . .
O11 O 0.6971(3) 0.2309(3) 0.49378(16) 0.0408(11) Uani 1 1 d . . . . .
O12 O 0.9038(3) 0.1527(3) 0.44884(14) 0.0283(10) Uani 1 1 d . . . . .
O13 O 1.0961(3) 0.2285(3) 0.38943(15) 0.0321(10) Uani 1 1 d . . . . .
O14 O 0.8503(3) 0.2979(3) 0.38162(14) 0.0274(10) Uani 1 1 d . . . . .
O15 O 0.7320(3) 0.2289(3) 0.27843(15) 0.0340(11) Uani 1 1 d . . . . .
O16 O 0.6917(3) 0.1299(3) 0.40312(14) 0.0322(10) Uani 1 1 d . . . . .
O17 O 0.5797(3) 0.3997(3) 0.13069(15) 0.0362(11) Uani 1 1 d . . . . .
H17O H 0.5527 0.3757 0.0993 0.054 Uiso 1 1 d R U . . .
O18 O 0.2298(3) 0.3011(3) 0.23573(15) 0.0396(11) Uani 1 1 d . . . . .
H18O H 0.2801 0.3583 0.2482 0.059 Uiso 1 1 d R U . . .
O19 O 0.2619(3) 0.3538(3) -0.04225(15) 0.0306(10) Uani 1 1 d . . . . .
H19O H 0.2234 0.3840 -0.0378 0.046 Uiso 1 1 d R U . . .
O20 O 0.4097(4) 0.4503(3) 0.28807(17) 0.0587(14) Uani 1 1 d . . . . .
H20O H 0.4585 0.4659 0.2709 0.088 Uiso 1 1 d R U . . .
O21 O 1.0146(3) 0.0361(3) 0.40469(17) 0.0476(12) Uani 1 1 d . . . . .
H21O H 1.0572 0.0915 0.3979 0.071 Uiso 1 1 d R U . . .
O22 O 0.7278(3) 0.0359(3) 0.50736(16) 0.0458(12) Uani 1 1 d . . . . .
H22O H 0.7234 -0.0077 0.4857 0.069 Uiso 1 1 d R U . . .
O23 O 0.6179(3) 0.2698(3) 0.35019(16) 0.0501(13) Uani 1 1 d . . . . .
H23O H 0.6530 0.3180 0.3738 0.075 Uiso 1 1 d R U . . .
O24 O 0.6732(4) 0.3701(4) 0.44115(17) 0.0557(13) Uani 1 1 d . . . . .
H24O H 0.6795 0.3245 0.4576 0.084 Uiso 1 1 d R U . . .
S1 S 0.5149(2) 0.7958(2) 0.21731(15) 0.1468(15) Uani 1 1 d . . . . .
S2 S 0.20394(16) 0.92345(14) 0.05728(8) 0.0575(6) Uani 1 1 d . . . . .
S3 S -0.0006(2) 0.46605(17) 0.25539(9) 0.0909(8) Uani 1 1 d . . . . .
S4 S 0.2630(3) 1.07342(19) 0.30256(12) 0.1221(11) Uani 1 1 d . . . . .
C1 C 0.6434(5) 0.5477(4) 0.2415(2) 0.0287(15) Uani 1 1 d . . . . .
C2 C 0.7149(6) 0.5343(5) 0.2841(2) 0.0443(18) Uani 1 1 d . . . . .
H2 H 0.6880 0.4764 0.2999 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8239(6) 0.6043(5) 0.3033(3) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.8710 0.5929 0.3319 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8672(5) 0.6912(5) 0.2822(3) 0.0439(18) Uani 1 1 d . . . . .
H4 H 0.9426 0.7387 0.2958 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7979(5) 0.7062(4) 0.2412(2) 0.0362(16) Uani 1 1 d . . . . .
H5 H 0.8253 0.7662 0.2272 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6875(5) 0.6358(4) 0.2190(2) 0.0274(15) Uani 1 1 d . . . . .
C7 C 0.6271(5) 0.6534(4) 0.1723(2) 0.0255(14) Uani 1 1 d . . . . .
H7 H 0.6575 0.7174 0.1627 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4854(4) 0.6107(4) 0.0924(2) 0.0249(14) Uani 1 1 d . . . . .
H8A H 0.5417 0.6676 0.0813 0.030 Uiso 1 1 calc R U . . .
H8B H 0.4212 0.6249 0.0942 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4459(4) 0.5199(4) 0.0554(2) 0.0235(14) Uani 1 1 d . . . . .
H9A H 0.4008 0.5249 0.0219 0.028 Uiso 1 1 calc R U . . .
H9B H 0.5111 0.5113 0.0497 0.028 Uiso 1 1 calc R U . . .
C10 C 0.1348(4) 0.5063(4) -0.0188(2) 0.0220(14) Uani 1 1 d . . . . .
C11 C 0.1061(4) 0.5020(4) -0.0724(2) 0.0319(16) Uani 1 1 d . . . . .
H11 H 0.1018 0.4483 -0.0928 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0843(5) 0.5730(5) -0.0959(2) 0.0393(18) Uani 1 1 d . . . . .
H12 H 0.0698 0.5696 -0.1322 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0826(5) 0.6495(5) -0.0686(3) 0.0359(17) Uani 1 1 d . . . . .
H13 H 0.0649 0.6973 -0.0857 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1071(4) 0.6551(4) -0.0159(2) 0.0289(15) Uani 1 1 d . . . . .
H14 H 0.1052 0.7070 0.0034 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1351(4) 0.5852(4) 0.0101(2) 0.0250(14) Uani 1 1 d . . . . .
C16 C 0.1620(4) 0.5990(4) 0.0649(2) 0.0271(15) Uani 1 1 d . . . . .
H16 H 0.1578 0.6533 0.0806 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2189(5) 0.5638(4) 0.1512(2) 0.0342(16) Uani 1 1 d . . . . .
H17A H 0.1764 0.5975 0.1613 0.041 Uiso 1 1 calc R U . . .
H17B H 0.3004 0.6060 0.1652 0.041 Uiso 1 1 calc R U . . .
C18 C 0.1872(5) 0.4666(4) 0.1719(2) 0.0308(15) Uani 1 1 d . . . . .
H18A H 0.2215 0.4764 0.2093 0.037 Uiso 1 1 calc R U . . .
H18B H 0.1044 0.4314 0.1656 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4680(5) 0.2430(4) 0.0130(2) 0.0230(14) Uani 1 1 d . . . . .
C20 C 0.5764(5) 0.2616(4) 0.0088(2) 0.0297(15) Uani 1 1 d . . . . .
H20 H 0.6372 0.3231 0.0234 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5971(5) 0.1939(5) -0.0156(2) 0.0422(18) Uani 1 1 d . . . . .
H21 H 0.6715 0.2088 -0.0175 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5099(6) 0.1037(5) -0.0377(3) 0.054(2) Uani 1 1 d . . . . .
H22 H 0.5244 0.0571 -0.0548 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4034(5) 0.0822(4) -0.0347(2) 0.0410(18) Uani 1 1 d . . . . .
H23 H 0.3441 0.0202 -0.0496 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3802(5) 0.1508(4) -0.0099(2) 0.0242(14) Uani 1 1 d . . . . .
C25 C 0.2654(5) 0.1205(4) -0.0079(2) 0.0241(14) Uani 1 1 d . . . . .
H25 H 0.2121 0.0573 -0.0245 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1106(4) 0.1288(4) 0.0167(2) 0.0253(14) Uani 1 1 d . . . . .
H26A H 0.1005 0.0873 0.0448 0.030 Uiso 1 1 calc R U . . .
H26B H 0.0607 0.0880 -0.0161 0.030 Uiso 1 1 calc R U . . .
C27 C 0.0815(4) 0.2137(4) 0.0265(2) 0.0231(14) Uani 1 1 d . . . . .
H27A H 0.0651 0.2406 -0.0059 0.028 Uiso 1 1 calc R U . . .
H27B H 0.0141 0.1905 0.0400 0.028 Uiso 1 1 calc R U . . .
C28 C -0.0259(5) 0.1393(4) 0.1486(2) 0.0251(14) Uani 1 1 d . . . . .
C29 C -0.1358(4) 0.1241(4) 0.1482(2) 0.0295(15) Uani 1 1 d . . . . .
H29 H -0.1557 0.1771 0.1445 0.035 Uiso 1 1 calc R U . . .
C30 C -0.2157(5) 0.0334(5) 0.1532(2) 0.0359(16) Uani 1 1 d . . . . .
H30 H -0.2894 0.0246 0.1529 0.043 Uiso 1 1 calc R U . . .
C31 C -0.1878(5) -0.0454(4) 0.1586(2) 0.0349(16) Uani 1 1 d . . . . .
H31 H -0.2430 -0.1078 0.1616 0.042 Uiso 1 1 calc R U . . .
C32 C -0.0814(5) -0.0330(4) 0.1596(2) 0.0374(17) Uani 1 1 d . . . . .
H32 H -0.0630 -0.0868 0.1636 0.045 Uiso 1 1 calc R U . . .
C33 C 0.0019(5) 0.0599(4) 0.1546(2) 0.0250(14) Uani 1 1 d . . . . .
C34 C 0.1129(5) 0.0679(4) 0.1573(2) 0.0262(14) Uani 1 1 d . . . . .
H34 H 0.1247 0.0107 0.1613 0.031 Uiso 1 1 calc R U . . .
C35 C 0.3074(4) 0.1484(4) 0.1575(2) 0.0289(15) Uani 1 1 d . . . . .
H35A H 0.3132 0.1324 0.1229 0.035 Uiso 1 1 calc R U . . .
H35B H 0.3177 0.0996 0.1794 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3953(4) 0.2505(4) 0.1806(2) 0.0303(15) Uani 1 1 d . . . . .
H36A H 0.4042 0.2597 0.2180 0.036 Uiso 1 1 calc R U . . .
H36B H 0.4688 0.2615 0.1747 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7401(5) -0.1522(4) 0.4263(2) 0.0293(15) Uani 1 1 d . . . . .
C38 C 0.7150(5) -0.2118(4) 0.4651(2) 0.0332(16) Uani 1 1 d . . . . .
H38 H 0.7256 -0.1829 0.4986 0.040 Uiso 1 1 calc R U . . .
C39 C 0.6752(5) -0.3119(5) 0.4554(3) 0.0412(18) Uani 1 1 d . . . . .
H39 H 0.6589 -0.3511 0.4822 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6587(5) -0.3557(5) 0.4067(3) 0.0485(19) Uani 1 1 d . . . . .
H40 H 0.6321 -0.4245 0.4003 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6812(5) -0.2986(5) 0.3682(3) 0.0432(18) Uani 1 1 d . . . . .
H41 H 0.6702 -0.3285 0.3349 0.052 Uiso 1 1 calc R U . . .
C42 C 0.7198(5) -0.1978(4) 0.3768(2) 0.0310(15) Uani 1 1 d . . . . .
C43 C 0.7365(5) -0.1458(4) 0.3332(2) 0.0302(15) Uani 1 1 d . . . . .
H43 H 0.7180 -0.1835 0.3011 0.036 Uiso 1 1 calc R U . . .
C44 C 0.7834(5) -0.0076(4) 0.2868(2) 0.0321(16) Uani 1 1 d . . . . .
H44A H 0.7101 -0.0094 0.2686 0.039 Uiso 1 1 calc R U . . .
H44B H 0.8050 -0.0437 0.2637 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8730(5) 0.0985(4) 0.3011(2) 0.0345(16) Uani 1 1 d . . . . .
H45A H 0.9493 0.1010 0.3083 0.041 Uiso 1 1 calc R U . . .
H45B H 0.8644 0.1371 0.2726 0.041 Uiso 1 1 calc R U . . .
C46 C 0.7001(5) 0.2473(4) 0.5429(3) 0.0355(16) Uani 1 1 d . . . . .
C47 C 0.6072(5) 0.2533(5) 0.5547(3) 0.0435(18) Uani 1 1 d . . . . .
H47 H 0.5448 0.2459 0.5274 0.052 Uiso 1 1 calc R U . . .
C48 C 0.6033(6) 0.2695(5) 0.6043(3) 0.056(2) Uani 1 1 d . . . . .
H48 H 0.5386 0.2721 0.6110 0.067 Uiso 1 1 calc R U . . .
C49 C 0.6947(6) 0.2819(5) 0.6447(3) 0.056(2) Uani 1 1 d . . . . .
H49 H 0.6929 0.2927 0.6791 0.067 Uiso 1 1 calc R U . . .
C50 C 0.7872(6) 0.2786(5) 0.6343(3) 0.051(2) Uani 1 1 d . . . . .
H50 H 0.8495 0.2879 0.6621 0.062 Uiso 1 1 calc R U . . .
C51 C 0.7936(5) 0.2622(4) 0.5843(2) 0.0349(16) Uani 1 1 d . . . . .
C52 C 0.8956(5) 0.2626(4) 0.5772(2) 0.0373(17) Uani 1 1 d . . . . .
H52 H 0.9562 0.2778 0.6070 0.045 Uiso 1 1 calc R U . . .
C53 C 1.0184(5) 0.2451(4) 0.5304(2) 0.0365(16) Uani 1 1 d . . . . .
H53A H 1.0632 0.2424 0.5645 0.044 Uiso 1 1 calc R U . . .
H53B H 1.0632 0.3053 0.5171 0.044 Uiso 1 1 calc R U . . .
C54 C 0.9875(5) 0.1555(4) 0.4937(2) 0.0321(16) Uani 1 1 d . . . . .
H54A H 1.0549 0.1588 0.4838 0.039 Uiso 1 1 calc R U . . .
H54B H 0.9571 0.0957 0.5103 0.039 Uiso 1 1 calc R U . . .
C55 C 1.2039(5) 0.2906(4) 0.4021(2) 0.0299(15) Uani 1 1 d . . . . .
C56 C 1.2821(5) 0.2504(5) 0.4048(2) 0.0332(16) Uani 1 1 d . . . . .
H56 H 1.2556 0.1820 0.3966 0.040 Uiso 1 1 calc R U . . .
C57 C 1.3953(5) 0.3091(5) 0.4191(2) 0.0417(18) Uani 1 1 d . . . . .
H57 H 1.4463 0.2803 0.4218 0.050 Uiso 1 1 calc R U . . .
C58 C 1.4375(5) 0.4102(5) 0.4298(3) 0.049(2) Uani 1 1 d . . . . .
H58 H 1.5164 0.4498 0.4402 0.059 Uiso 1 1 calc R U . . .
C59 C 1.3644(5) 0.4515(5) 0.4252(2) 0.0431(18) Uani 1 1 d . . . . .
H59 H 1.3930 0.5205 0.4314 0.052 Uiso 1 1 calc R U . . .
C60 C 1.2467(5) 0.3938(4) 0.4112(2) 0.0310(15) Uani 1 1 d . . . . .
C61 C 1.1756(5) 0.4420(4) 0.4080(2) 0.0363(16) Uani 1 1 d . . . . .
H61 H 1.2104 0.5114 0.4115 0.044 Uiso 1 1 calc R U . . .
C62 C 1.0028(5) 0.4570(4) 0.3998(3) 0.0438(19) Uani 1 1 d . . . . .
H62A H 1.0375 0.5180 0.3847 0.053 Uiso 1 1 calc R U . . .
H62B H 1.0016 0.4745 0.4351 0.053 Uiso 1 1 calc R U . . .
C63 C 0.8848(5) 0.3953(4) 0.3677(2) 0.0372(17) Uani 1 1 d . . . . .
H63A H 0.8333 0.4226 0.3742 0.045 Uiso 1 1 calc R U . . .
H63B H 0.8827 0.3945 0.3308 0.045 Uiso 1 1 calc R U . . .
C64 C 0.6675(5) 0.1906(5) 0.2311(2) 0.0319(16) Uani 1 1 d . . . . .
C65 C 0.7013(5) 0.2396(5) 0.1902(2) 0.0332(16) Uani 1 1 d . . . . .
H65 H 0.7683 0.2988 0.1966 0.040 Uiso 1 1 calc R U . . .
C66 C 0.6378(5) 0.2021(5) 0.1409(2) 0.0371(17) Uani 1 1 d . . . . .
H66 H 0.6617 0.2365 0.1135 0.045 Uiso 1 1 calc R U . . .
C67 C 0.5400(5) 0.1159(5) 0.1294(2) 0.0379(17) Uani 1 1 d . . . . .
H67 H 0.4969 0.0918 0.0949 0.046 Uiso 1 1 calc R U . . .
C68 C 0.5069(5) 0.0662(4) 0.1691(2) 0.0347(16) Uani 1 1 d . . . . .
H68 H 0.4405 0.0064 0.1617 0.042 Uiso 1 1 calc R U . . .
C69 C 0.5683(5) 0.1012(4) 0.2202(2) 0.0250(14) Uani 1 1 d . . . . .
C70 C 0.5289(5) 0.0465(4) 0.2603(2) 0.0329(16) Uani 1 1 d . . . . .
H70 H 0.4602 -0.0113 0.2504 0.039 Uiso 1 1 calc R U . . .
C71 C 0.5330(5) 0.0033(4) 0.3459(2) 0.0403(18) Uani 1 1 d . . . . .
H71A H 0.5594 -0.0487 0.3481 0.048 Uiso 1 1 calc R U . . .
H71B H 0.4498 -0.0279 0.3352 0.048 Uiso 1 1 calc R U . . .
C72 C 0.5751(5) 0.0657(5) 0.3973(2) 0.0387(17) Uani 1 1 d . . . . .
H72A H 0.5316 0.1041 0.3983 0.046 Uiso 1 1 calc R U . . .
H72B H 0.5668 0.0240 0.4254 0.046 Uiso 1 1 calc R U . . .
C73 C 0.6960(5) 0.4546(4) 0.1379(3) 0.051(2) Uani 1 1 d . . . . .
H73A H 0.7097 0.5121 0.1196 0.077 Uiso 1 1 calc R U . . .
H73B H 0.7271 0.4143 0.1245 0.077 Uiso 1 1 calc R U . . .
H73C H 0.7324 0.4756 0.1746 0.077 Uiso 1 1 calc R U . . .
C74 C 0.1485(6) 0.2684(5) 0.2646(2) 0.061(2) Uani 1 1 d . . . . .
H74A H 0.1862 0.2893 0.3012 0.092 Uiso 1 1 calc R U . . .
H74B H 0.0948 0.2965 0.2540 0.092 Uiso 1 1 calc R U . . .
H74C H 0.1084 0.1969 0.2585 0.092 Uiso 1 1 calc R U . . .
C75 C 1.0371(6) -0.0333(5) 0.3777(3) 0.063(2) Uani 1 1 d . . . . .
H75A H 0.9820 -0.0997 0.3790 0.094 Uiso 1 1 calc R U . . .
H75B H 1.1130 -0.0263 0.3939 0.094 Uiso 1 1 calc R U . . .
H75C H 1.0317 -0.0210 0.3419 0.094 Uiso 1 1 calc R U . . .
C76 C 0.6499(5) -0.0127(4) 0.5351(3) 0.0486(19) Uani 1 1 d . . . . .
H76A H 0.6409 0.0353 0.5561 0.073 Uiso 1 1 calc R U . . .
H76B H 0.6768 -0.0527 0.5574 0.073 Uiso 1 1 calc R U . . .
H76C H 0.5773 -0.0548 0.5112 0.073 Uiso 1 1 calc R U . . .
C77 C 0.5344(5) 0.2810(5) 0.3128(3) 0.063(2) Uani 1 1 d . . . . .
H77A H 0.5064 0.3216 0.3284 0.094 Uiso 1 1 calc R U . . .
H77B H 0.5662 0.3125 0.2851 0.094 Uiso 1 1 calc R U . . .
H77C H 0.4723 0.2167 0.2989 0.094 Uiso 1 1 calc R U . . .
C78 C 0.3958(6) 0.5364(5) 0.2996(3) 0.069(2) Uani 1 1 d . . . . .
H78A H 0.4436 0.5690 0.3338 0.103 Uiso 1 1 calc R U . . .
H78B H 0.3169 0.5181 0.2988 0.103 Uiso 1 1 calc R U . . .
H78C H 0.4174 0.5810 0.2741 0.103 Uiso 1 1 calc R U . . .
C79 C 0.7657(7) 0.4591(6) 0.4641(3) 0.081(3) Uani 1 1 d . . . . .
H79A H 0.7429 0.4946 0.4864 0.121 Uiso 1 1 calc R U . . .
H79B H 0.7918 0.4987 0.4374 0.121 Uiso 1 1 calc R U . . .
H79C H 0.8268 0.4459 0.4846 0.121 Uiso 1 1 calc R U . . .
C80 C 0.1927(5) 0.2866(4) -0.0864(2) 0.0397(17) Uani 1 1 d . . . . .
H80A H 0.1163 0.2518 -0.0822 0.060 Uiso 1 1 calc R U . . .
H80B H 0.2229 0.2395 -0.0911 0.060 Uiso 1 1 calc R U . . .
H80C H 0.1906 0.3217 -0.1165 0.060 Uiso 1 1 calc R U . . .
C81 C 0.3966(7) 0.7956(5) 0.2201(3) 0.071(3) Uani 1 1 d . . . . .
C82 C 0.1557(6) 0.8623(5) 0.1010(3) 0.049(2) Uani 1 1 d . . . . .
C83 C 0.0329(6) 0.5712(6) 0.2349(3) 0.062(2) Uani 1 1 d . . . . .
C84 C 0.1967(7) 0.9639(6) 0.2730(3) 0.066(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.929(4) . ?
Cu1 N1 1.950(4) . ?
Cu1 O8 1.965(3) . ?
Cu1 O2 1.996(4) . ?
Cu1 O17 2.278(3) . ?
Cu2 O3 1.889(4) . ?
Cu2 N2 1.923(4) . ?
Cu2 O4 1.954(4) . ?
Cu2 O6 1.985(3) . ?
Cu2 O2 2.379(3) . ?
Cu2 Mn1 3.1000(10) . ?
Cu3 O5 1.906(3) . ?
Cu3 N3 1.926(4) . ?
Cu3 O2 1.945(3) . ?
Cu3 O6 1.978(3) . ?
Cu4 O9 1.904(4) . ?
Cu4 N5 1.938(5) . ?
Cu4 O12 1.958(4) . ?
Cu4 O10 1.975(4) . ?
Cu4 O21 2.435(4) . ?
Cu5 O11 1.916(4) . ?
Cu5 N6 1.937(5) . ?
Cu5 O16 1.953(4) . ?
Cu5 O12 1.964(4) . ?
Cu5 O22 2.376(4) . ?
Cu6 O13 1.895(4) . ?
Cu6 N7 1.918(5) . ?
Cu6 O14 1.958(3) . ?
Cu6 O10 1.967(4) . ?
Cu6 Mn2 3.1066(11) . ?
Mn1 O7 1.878(3) . ?
Mn1 O8 1.899(3) . ?
Mn1 O4 1.916(3) . ?
Mn1 N4 1.967(4) . ?
Mn1 O18 2.223(4) . ?
Mn1 O6 2.330(4) . ?
Mn2 O15 1.857(4) . ?
Mn2 O16 1.917(4) . ?
Mn2 O14 1.937(4) . ?
Mn2 N8 1.977(5) . ?
Mn2 O23 2.215(4) . ?
Mn2 O10 2.315(4) . ?
Mn3 N11 2.019(6) . ?
Mn3 N12 2.040(7) . ?
Mn3 N9 2.060(7) . ?
Mn3 N10 2.060(7) . ?
N1 C7 1.274(6) . ?
N1 C8 1.470(6) . ?
N2 C16 1.280(6) . ?
N2 C17 1.482(7) . ?
N3 C25 1.279(6) . ?
N3 C26 1.470(6) . ?
N4 C34 1.298(6) . ?
N4 C35 1.468(6) . ?
N5 C43 1.290(6) . ?
N5 C44 1.454(7) . ?
N6 C52 1.271(7) . ?
N6 C53 1.473(7) . ?
N7 C61 1.289(7) . ?
N7 C62 1.473(7) . ?
N8 C70 1.287(7) . ?
N8 C71 1.483(7) . ?
N9 C81 1.146(8) . ?
N10 C82 1.168(8) . ?
N11 C83 1.146(9) . ?
N12 C84 1.128(9) . ?
O1 C1 1.320(6) . ?
O2 C9 1.441(5) . ?
O3 C10 1.320(6) . ?
O4 C18 1.420(6) . ?
O5 C19 1.313(6) . ?
O6 C27 1.439(6) . ?
O7 C28 1.321(6) . ?
O8 C36 1.438(6) . ?
O9 C37 1.325(6) . ?
O10 C45 1.440(6) . ?
O11 C46 1.334(7) . ?
O12 C54 1.441(6) . ?
O13 C55 1.322(6) . ?
O14 C63 1.438(6) . ?
O15 C64 1.331(6) . ?
O16 C72 1.436(6) . ?
O17 C73 1.405(6) . ?
O17 H17O 0.8499 . ?
O18 C74 1.419(6) . ?
O18 H18O 0.8501 . ?
O19 C80 1.410(6) . ?
O19 H19O 0.8500 . ?
O20 C78 1.436(7) . ?
O20 H20O 0.8496 . ?
O21 C75 1.442(7) . ?
O21 H21O 0.8499 . ?
O22 C76 1.395(6) . ?
O22 H22O 0.8499 . ?
O23 C77 1.401(6) . ?
O23 H23O 0.8501 . ?
O24 C79 1.408(8) . ?
O24 H24O 0.8500 . ?
S1 C81 1.620(9) . ?
S2 C82 1.601(9) . ?
S3 C83 1.611(9) . ?
S4 C84 1.610(8) . ?
C1 C2 1.401(8) . ?
C1 C6 1.427(7) . ?
C2 C3 1.377(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.404(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.510(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.403(8) . ?
C10 C15 1.416(7) . ?
C11 C12 1.361(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.429(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.509(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.407(7) . ?
C19 C24 1.414(7) . ?
C20 C21 1.368(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.361(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.442(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.532(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.405(7) . ?
C28 C29 1.406(7) . ?
C29 C30 1.383(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.442(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.515(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.405(7) . ?
C37 C42 1.408(8) . ?
C38 C39 1.380(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.435(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.532(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.404(8) . ?
C46 C51 1.416(8) . ?
C47 C48 1.373(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.390(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.436(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.517(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.415(8) . ?
C55 C60 1.419(8) . ?
C56 C57 1.368(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.362(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.413(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.423(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.507(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.399(8) . ?
C64 C69 1.420(8) . ?
C65 C66 1.370(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.383(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.371(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.400(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.439(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.513(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?

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
_geom_angle_publ_flag
O1 Cu1 N1 91.43(18) . . ?
O1 Cu1 O8 94.88(15) . . ?
N1 Cu1 O8 169.72(17) . . ?
O1 Cu1 O2 174.81(15) . . ?
N1 Cu1 O2 83.76(17) . . ?
O8 Cu1 O2 89.62(14) . . ?
O1 Cu1 O17 91.25(15) . . ?
N1 Cu1 O17 98.54(16) . . ?
O8 Cu1 O17 89.46(14) . . ?
O2 Cu1 O17 91.40(14) . . ?
O3 Cu2 N2 94.68(17) . . ?
O3 Cu2 O4 178.43(15) . . ?
N2 Cu2 O4 84.36(17) . . ?
O3 Cu2 O6 95.91(15) . . ?
N2 Cu2 O6 165.38(16) . . ?
O4 Cu2 O6 84.83(14) . . ?
O3 Cu2 O2 96.26(13) . . ?
N2 Cu2 O2 113.99(15) . . ?
O4 Cu2 O2 85.27(13) . . ?
O6 Cu2 O2 74.81(12) . . ?
O3 Cu2 Mn1 144.21(11) . . ?
N2 Cu2 Mn1 119.23(14) . . ?
O4 Cu2 Mn1 36.35(10) . . ?
O6 Cu2 Mn1 48.72(10) . . ?
O2 Cu2 Mn1 80.94(8) . . ?
O5 Cu3 N3 94.49(16) . . ?
O5 Cu3 O2 95.69(14) . . ?
N3 Cu3 O2 169.72(16) . . ?
O5 Cu3 O6 169.95(16) . . ?
N3 Cu3 O6 83.96(16) . . ?
O2 Cu3 O6 85.76(13) . . ?
O9 Cu4 N5 94.36(18) . . ?
O9 Cu4 O12 96.80(16) . . ?
N5 Cu4 O12 168.84(18) . . ?
O9 Cu4 O10 167.09(16) . . ?
N5 Cu4 O10 83.23(17) . . ?
O12 Cu4 O10 85.84(15) . . ?
O9 Cu4 O21 97.73(15) . . ?
N5 Cu4 O21 88.58(16) . . ?
O12 Cu4 O21 90.09(15) . . ?
O10 Cu4 O21 94.89(14) . . ?
O11 Cu5 N6 92.15(19) . . ?
O11 Cu5 O16 94.31(16) . . ?
N6 Cu5 O16 172.12(19) . . ?
O11 Cu5 O12 173.89(17) . . ?
N6 Cu5 O12 84.94(18) . . ?
O16 Cu5 O12 88.19(15) . . ?
O11 Cu5 O22 94.65(16) . . ?
N6 Cu5 O22 89.00(18) . . ?
O16 Cu5 O22 94.95(15) . . ?
O12 Cu5 O22 90.68(14) . . ?
O13 Cu6 N7 94.51(18) . . ?
O13 Cu6 O14 179.13(16) . . ?
N7 Cu6 O14 84.64(18) . . ?
O13 Cu6 O10 95.77(16) . . ?
N7 Cu6 O10 158.44(19) . . ?
O14 Cu6 O10 84.97(15) . . ?
O13 Cu6 Mn2 143.85(12) . . ?
N7 Cu6 Mn2 119.03(15) . . ?
O14 Cu6 Mn2 36.88(11) . . ?
O10 Cu6 Mn2 48.11(11) . . ?
O7 Mn1 O8 173.74(16) . . ?
O7 Mn1 O4 97.04(15) . . ?
O8 Mn1 O4 88.32(15) . . ?
O7 Mn1 N4 91.43(16) . . ?
O8 Mn1 N4 83.09(16) . . ?
O4 Mn1 N4 171.17(16) . . ?
O7 Mn1 O18 89.77(15) . . ?
O8 Mn1 O18 93.31(15) . . ?
O4 Mn1 O18 91.67(15) . . ?
N4 Mn1 O18 90.84(17) . . ?
O7 Mn1 O6 90.69(14) . . ?
O8 Mn1 O6 87.39(14) . . ?
O4 Mn1 O6 76.76(13) . . ?
N4 Mn1 O6 100.75(15) . . ?
O18 Mn1 O6 168.39(13) . . ?
O7 Mn1 Cu2 91.89(11) . . ?
O8 Mn1 Cu2 90.45(11) . . ?
O4 Mn1 Cu2 37.19(11) . . ?
N4 Mn1 Cu2 140.42(13) . . ?
O18 Mn1 Cu2 128.59(11) . . ?
O6 Mn1 Cu2 39.80(8) . . ?
O15 Mn2 O16 173.24(17) . . ?
O15 Mn2 O14 95.35(16) . . ?
O16 Mn2 O14 90.60(15) . . ?
O15 Mn2 N8 91.05(19) . . ?
O16 Mn2 N8 82.98(18) . . ?
O14 Mn2 N8 173.56(19) . . ?
O15 Mn2 O23 92.14(17) . . ?
O16 Mn2 O23 91.22(16) . . ?
O14 Mn2 O23 88.63(16) . . ?
N8 Mn2 O23 91.88(18) . . ?
O15 Mn2 O10 89.84(15) . . ?
O16 Mn2 O10 88.41(14) . . ?
O14 Mn2 O10 76.57(14) . . ?
N8 Mn2 O10 102.76(17) . . ?
O23 Mn2 O10 165.19(15) . . ?
O15 Mn2 Cu6 92.59(12) . . ?
O16 Mn2 Cu6 90.19(11) . . ?
O14 Mn2 Cu6 37.35(11) . . ?
N8 Mn2 Cu6 141.75(14) . . ?
O23 Mn2 Cu6 125.97(12) . . ?
O10 Mn2 Cu6 39.24(9) . . ?
N11 Mn3 N12 112.7(3) . . ?
N11 Mn3 N9 105.9(3) . . ?
N12 Mn3 N9 109.8(3) . . ?
N11 Mn3 N10 118.4(3) . . ?
N12 Mn3 N10 106.6(3) . . ?
N9 Mn3 N10 102.8(3) . . ?
C7 N1 C8 122.0(5) . . ?
C7 N1 Cu1 125.7(4) . . ?
C8 N1 Cu1 111.7(3) . . ?
C16 N2 C17 122.4(5) . . ?
C16 N2 Cu2 125.4(4) . . ?
C17 N2 Cu2 112.0(3) . . ?
C25 N3 C26 120.5(5) . . ?
C25 N3 Cu3 125.1(4) . . ?
C26 N3 Cu3 114.4(3) . . ?
C34 N4 C35 119.9(4) . . ?
C34 N4 Mn1 127.0(4) . . ?
C35 N4 Mn1 112.9(3) . . ?
C43 N5 C44 121.0(5) . . ?
C43 N5 Cu4 124.6(4) . . ?
C44 N5 Cu4 114.3(3) . . ?
C52 N6 C53 121.8(5) . . ?
C52 N6 Cu5 124.9(4) . . ?
C53 N6 Cu5 111.9(4) . . ?
C61 N7 C62 121.0(5) . . ?
C61 N7 Cu6 126.0(4) . . ?
C62 N7 Cu6 112.8(3) . . ?
C70 N8 C71 120.4(5) . . ?
C70 N8 Mn2 127.0(4) . . ?
C71 N8 Mn2 112.5(4) . . ?
C81 N9 Mn3 166.8(7) . . ?
C82 N10 Mn3 149.4(7) . . ?
C83 N11 Mn3 161.0(8) . . ?
C84 N12 Mn3 141.9(8) . . ?
C1 O1 Cu1 123.6(4) . . ?
C9 O2 Cu3 120.9(3) . . ?
C9 O2 Cu1 108.2(3) . . ?
Cu3 O2 Cu1 112.65(16) . . ?
C9 O2 Cu2 114.2(3) . . ?
Cu3 O2 Cu2 90.54(12) . . ?
Cu1 O2 Cu2 109.04(14) . . ?
C10 O3 Cu2 126.6(3) . . ?
C18 O4 Mn1 126.6(3) . . ?
C18 O4 Cu2 109.8(3) . . ?
Mn1 O4 Cu2 106.46(17) . . ?
C19 O5 Cu3 126.4(3) . . ?
C27 O6 Cu3 108.6(3) . . ?
C27 O6 Cu2 122.0(3) . . ?
Cu3 O6 Cu2 102.36(15) . . ?
C27 O6 Mn1 121.1(3) . . ?
Cu3 O6 Mn1 109.05(15) . . ?
Cu2 O6 Mn1 91.48(13) . . ?
C28 O7 Mn1 129.7(3) . . ?
C36 O8 Mn1 111.7(3) . . ?
C36 O8 Cu1 122.5(3) . . ?
Mn1 O8 Cu1 121.77(17) . . ?
C37 O9 Cu4 125.3(4) . . ?
C45 O10 Cu6 119.8(3) . . ?
C45 O10 Cu4 109.2(3) . . ?
Cu6 O10 Cu4 106.01(17) . . ?
C45 O10 Mn2 121.9(3) . . ?
Cu6 O10 Mn2 92.65(14) . . ?
Cu4 O10 Mn2 105.03(15) . . ?
C46 O11 Cu5 123.9(4) . . ?
C54 O12 Cu4 119.7(3) . . ?
C54 O12 Cu5 108.4(3) . . ?
Cu4 O12 Cu5 112.87(17) . . ?
C55 O13 Cu6 125.7(4) . . ?
C63 O14 Mn2 122.5(3) . . ?
C63 O14 Cu6 108.1(3) . . ?
Mn2 O14 Cu6 105.78(18) . . ?
C64 O15 Mn2 131.3(4) . . ?
C72 O16 Mn2 111.8(3) . . ?
C72 O16 Cu5 120.5(3) . . ?
Mn2 O16 Cu5 123.90(19) . . ?
C73 O17 Cu1 126.4(3) . . ?
C73 O17 H17O 106.6 . . ?
Cu1 O17 H17O 106.9 . . ?
C74 O18 Mn1 128.1(4) . . ?
C74 O18 H18O 110.5 . . ?
Mn1 O18 H18O 110.7 . . ?
C80 O19 H19O 103.0 . . ?
C78 O20 H20O 107.2 . . ?
C75 O21 Cu4 127.0(4) . . ?
C75 O21 H21O 104.8 . . ?
Cu4 O21 H21O 105.1 . . ?
C76 O22 Cu5 138.8(4) . . ?
C76 O22 H22O 106.0 . . ?
Cu5 O22 H22O 106.2 . . ?
C77 O23 Mn2 128.8(4) . . ?
C77 O23 H23O 112.6 . . ?
Mn2 O23 H23O 113.0 . . ?
C79 O24 H24O 108.6 . . ?
O1 C1 C2 119.8(6) . . ?
O1 C1 C6 122.5(5) . . ?
C2 C1 C6 117.7(6) . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.4(6) . . ?
C5 C6 C7 117.5(5) . . ?
C1 C6 C7 122.9(5) . . ?
N1 C7 C6 125.2(5) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
N1 C8 C9 106.2(4) . . ?
N1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
N1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O2 C9 C8 106.9(4) . . ?
O2 C9 H9A 110.3 . . ?
C8 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
O3 C10 C11 118.8(5) . . ?
O3 C10 C15 123.8(5) . . ?
C11 C10 C15 117.4(5) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 121.9(6) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.4(6) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C10 119.3(5) . . ?
C14 C15 C16 116.9(5) . . ?
C10 C15 C16 123.7(5) . . ?
N2 C16 C15 125.5(5) . . ?
N2 C16 H16 117.3 . . ?
C15 C16 H16 117.3 . . ?
N2 C17 C18 107.5(5) . . ?
N2 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
N2 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O4 C18 C17 107.2(4) . . ?
O4 C18 H18A 110.3 . . ?
C17 C18 H18A 110.3 . . ?
O4 C18 H18B 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
O5 C19 C20 118.8(5) . . ?
O5 C19 C24 124.4(5) . . ?
C20 C19 C24 116.8(5) . . ?
C21 C20 C19 122.1(6) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 120.3(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 C25 116.7(5) . . ?
C19 C24 C25 123.1(5) . . ?
N3 C25 C24 125.9(5) . . ?
N3 C25 H25 117.0 . . ?
C24 C25 H25 117.0 . . ?
N3 C26 C27 107.5(4) . . ?
N3 C26 H26A 110.2 . . ?
C27 C26 H26A 110.2 . . ?
N3 C26 H26B 110.2 . . ?
C27 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
O6 C27 C26 108.4(4) . . ?
O6 C27 H27A 110.0 . . ?
C26 C27 H27A 110.0 . . ?
O6 C27 H27B 110.0 . . ?
C26 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O7 C28 C33 123.6(5) . . ?
O7 C28 C29 118.0(5) . . ?
C33 C28 C29 118.4(5) . . ?
C30 C29 C28 121.3(5) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C31 120.0(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.3(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.5(6) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 119.6(5) . . ?
C28 C33 C34 123.1(5) . . ?
C32 C33 C34 117.3(5) . . ?
N4 C34 C33 124.2(5) . . ?
N4 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
N4 C35 C36 106.3(4) . . ?
N4 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
N4 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O8 C36 C35 106.8(4) . . ?
O8 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O8 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O9 C37 C38 117.3(6) . . ?
O9 C37 C42 124.6(6) . . ?
C38 C37 C42 118.0(6) . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.5(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C41 C40 C39 119.3(6) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 121.3(6) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 119.9(6) . . ?
C41 C42 C43 116.5(6) . . ?
C37 C42 C43 123.6(5) . . ?
N5 C43 C42 125.6(5) . . ?
N5 C43 H43 117.2 . . ?
C42 C43 H43 117.2 . . ?
N5 C44 C45 108.2(5) . . ?
N5 C44 H44A 110.1 . . ?
C45 C44 H44A 110.1 . . ?
N5 C44 H44B 110.1 . . ?
C45 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O10 C45 C44 107.1(4) . . ?
O10 C45 H45A 110.3 . . ?
C44 C45 H45A 110.3 . . ?
O10 C45 H45B 110.3 . . ?
C44 C45 H45B 110.3 . . ?
H45A C45 H45B 108.5 . . ?
O11 C46 C47 118.7(6) . . ?
O11 C46 C51 123.7(6) . . ?
C47 C46 C51 117.5(6) . . ?
C48 C47 C46 122.4(7) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 119.5(7) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 119.4(7) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C49 C50 C51 122.5(7) . . ?
C49 C50 H50 118.7 . . ?
C51 C50 H50 118.7 . . ?
C50 C51 C46 118.7(6) . . ?
C50 C51 C52 118.4(6) . . ?
C46 C51 C52 122.9(6) . . ?
N6 C52 C51 125.2(6) . . ?
N6 C52 H52 117.4 . . ?
C51 C52 H52 117.4 . . ?
N6 C53 C54 106.1(5) . . ?
N6 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
N6 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
O12 C54 C53 108.1(5) . . ?
O12 C54 H54A 110.1 . . ?
C53 C54 H54A 110.1 . . ?
O12 C54 H54B 110.1 . . ?
C53 C54 H54B 110.1 . . ?
H54A C54 H54B 108.4 . . ?
O13 C55 C56 116.9(5) . . ?
O13 C55 C60 125.3(5) . . ?
C56 C55 C60 117.8(5) . . ?
C57 C56 C55 120.7(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 121.4(6) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 119.2(6) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 121.4(6) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C55 119.3(6) . . ?
C59 C60 C61 118.2(6) . . ?
C55 C60 C61 122.5(5) . . ?
N7 C61 C60 125.6(6) . . ?
N7 C61 H61 117.2 . . ?
C60 C61 H61 117.2 . . ?
N7 C62 C63 108.0(5) . . ?
N7 C62 H62A 110.1 . . ?
C63 C62 H62A 110.1 . . ?
N7 C62 H62B 110.1 . . ?
C63 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
O14 C63 C62 107.9(5) . . ?
O14 C63 H63A 110.1 . . ?
C62 C63 H63A 110.1 . . ?
O14 C63 H63B 110.1 . . ?
C62 C63 H63B 110.1 . . ?
H63A C63 H63B 108.4 . . ?
O15 C64 C65 118.1(6) . . ?
O15 C64 C69 123.2(5) . . ?
C65 C64 C69 118.7(6) . . ?
C66 C65 C64 119.9(6) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 122.4(6) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C68 C67 C66 118.4(6) . . ?
C68 C67 H67 120.8 . . ?
C66 C67 H67 120.8 . . ?
C67 C68 C69 121.7(6) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C64 118.9(6) . . ?
C68 C69 C70 119.3(6) . . ?
C64 C69 C70 121.8(5) . . ?
N8 C70 C69 125.5(6) . . ?
N8 C70 H70 117.2 . . ?
C69 C70 H70 117.2 . . ?
N8 C71 C72 106.9(5) . . ?
N8 C71 H71A 110.3 . . ?
C72 C71 H71A 110.3 . . ?
N8 C71 H71B 110.3 . . ?
C72 C71 H71B 110.3 . . ?
H71A C71 H71B 108.6 . . ?
O16 C72 C71 107.0(5) . . ?
O16 C72 H72A 110.3 . . ?
C71 C72 H72A 110.3 . . ?
O16 C72 H72B 110.3 . . ?
C71 C72 H72B 110.3 . . ?
H72A C72 H72B 108.6 . . ?
O17 C73 H73A 109.5 . . ?
O17 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
O17 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O18 C74 H74A 109.5 . . ?
O18 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
O18 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O21 C75 H75A 109.5 . . ?
O21 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O21 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O22 C76 H76A 109.5 . . ?
O22 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O22 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O23 C77 H77A 109.5 . . ?
O23 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O23 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O20 C78 H78A 109.5 . . ?
O20 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O20 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O24 C79 H79A 109.5 . . ?
O24 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O24 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O19 C80 H80A 109.5 . . ?
O19 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O19 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N9 C81 S1 178.2(10) . . ?
N10 C82 S2 179.4(9) . . ?
N11 C83 S3 178.7(8) . . ?
N12 C84 S4 175.9(9) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu2 O3 C10 -3.6(4) . . . . ?
O6 Cu2 O3 C10 166.3(4) . . . . ?
O2 Cu2 O3 C10 -118.4(4) . . . . ?
Mn1 Cu2 O3 C10 158.4(3) . . . . ?
O4 Mn1 O7 C28 -171.5(4) . . . . ?
N4 Mn1 O7 C28 11.0(5) . . . . ?
O18 Mn1 O7 C28 -79.8(5) . . . . ?
O6 Mn1 O7 C28 111.8(4) . . . . ?
Cu2 Mn1 O7 C28 151.6(4) . . . . ?
O4 Mn1 O8 C36 156.7(3) . . . . ?
N4 Mn1 O8 C36 -25.4(3) . . . . ?
O18 Mn1 O8 C36 65.1(3) . . . . ?
O6 Mn1 O8 C36 -126.5(3) . . . . ?
Cu2 Mn1 O8 C36 -166.2(3) . . . . ?
O4 Mn1 O8 Cu1 -1.4(2) . . . . ?
N4 Mn1 O8 Cu1 176.6(2) . . . . ?
O18 Mn1 O8 Cu1 -93.0(2) . . . . ?
O6 Mn1 O8 Cu1 75.4(2) . . . . ?
Cu2 Mn1 O8 Cu1 35.7(2) . . . . ?
N7 Cu6 O13 C55 3.3(5) . . . . ?
O10 Cu6 O13 C55 164.3(4) . . . . ?
Mn2 Cu6 O13 C55 162.2(3) . . . . ?
O14 Mn2 O15 C64 -177.8(5) . . . . ?
N8 Mn2 O15 C64 2.9(5) . . . . ?
O23 Mn2 O15 C64 -89.0(5) . . . . ?
O10 Mn2 O15 C64 105.7(5) . . . . ?
Cu6 Mn2 O15 C64 144.8(5) . . . . ?
Cu1 O1 C1 C2 -148.5(5) . . . . ?
Cu1 O1 C1 C6 31.0(7) . . . . ?
O1 C1 C2 C3 179.5(6) . . . . ?
C6 C1 C2 C3 0.0(9) . . . . ?
C1 C2 C3 C4 1.1(11) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C4 C5 C6 C1 3.5(9) . . . . ?
C4 C5 C6 C7 -172.1(6) . . . . ?
O1 C1 C6 C5 178.3(5) . . . . ?
C2 C1 C6 C5 -2.1(8) . . . . ?
O1 C1 C6 C7 -6.3(9) . . . . ?
C2 C1 C6 C7 173.2(5) . . . . ?
C8 N1 C7 C6 -173.0(5) . . . . ?
Cu1 N1 C7 C6 -2.3(8) . . . . ?
C5 C6 C7 N1 166.3(5) . . . . ?
C1 C6 C7 N1 -9.1(9) . . . . ?
C7 N1 C8 C9 137.8(5) . . . . ?
Cu1 N1 C8 C9 -34.0(5) . . . . ?
Cu3 O2 C9 C8 -177.1(3) . . . . ?
Cu1 O2 C9 C8 -45.1(4) . . . . ?
Cu2 O2 C9 C8 76.5(4) . . . . ?
N1 C8 C9 O2 51.5(5) . . . . ?
Cu2 O3 C10 C11 -177.8(4) . . . . ?
Cu2 O3 C10 C15 1.5(7) . . . . ?
O3 C10 C11 C12 -177.9(5) . . . . ?
C15 C10 C11 C12 2.8(8) . . . . ?
C10 C11 C12 C13 -3.9(9) . . . . ?
C11 C12 C13 C14 2.0(9) . . . . ?
C12 C13 C14 C15 0.9(8) . . . . ?
C13 C14 C15 C10 -1.9(8) . . . . ?
C13 C14 C15 C16 178.5(5) . . . . ?
O3 C10 C15 C14 -179.2(5) . . . . ?
C11 C10 C15 C14 0.0(7) . . . . ?
O3 C10 C15 C16 0.4(8) . . . . ?
C11 C10 C15 C16 179.7(5) . . . . ?
C17 N2 C16 C15 179.3(5) . . . . ?
Cu2 N2 C16 C15 -5.3(8) . . . . ?
C14 C15 C16 N2 -178.6(5) . . . . ?
C10 C15 C16 N2 1.7(9) . . . . ?
C16 N2 C17 C18 149.4(5) . . . . ?
Cu2 N2 C17 C18 -26.5(5) . . . . ?
Mn1 O4 C18 C17 -174.0(3) . . . . ?
Cu2 O4 C18 C17 -44.1(5) . . . . ?
N2 C17 C18 O4 45.4(6) . . . . ?
Cu3 O5 C19 C20 176.8(4) . . . . ?
Cu3 O5 C19 C24 -2.5(8) . . . . ?
O5 C19 C20 C21 179.9(5) . . . . ?
C24 C19 C20 C21 -0.6(8) . . . . ?
C19 C20 C21 C22 0.5(10) . . . . ?
C20 C21 C22 C23 -0.4(11) . . . . ?
C21 C22 C23 C24 0.6(11) . . . . ?
C22 C23 C24 C19 -0.7(9) . . . . ?
C22 C23 C24 C25 -178.8(6) . . . . ?
O5 C19 C24 C23 -179.9(5) . . . . ?
C20 C19 C24 C23 0.7(8) . . . . ?
O5 C19 C24 C25 -2.0(9) . . . . ?
C20 C19 C24 C25 178.7(5) . . . . ?
C26 N3 C25 C24 -175.6(5) . . . . ?
Cu3 N3 C25 C24 6.6(8) . . . . ?
C23 C24 C25 N3 177.7(6) . . . . ?
C19 C24 C25 N3 -0.3(9) . . . . ?
C25 N3 C26 C27 -159.4(5) . . . . ?
Cu3 N3 C26 C27 18.6(5) . . . . ?
Cu3 O6 C27 C26 43.8(5) . . . . ?
Cu2 O6 C27 C26 162.2(3) . . . . ?
Mn1 O6 C27 C26 -83.4(4) . . . . ?
N3 C26 C27 O6 -40.4(6) . . . . ?
Mn1 O7 C28 C33 -9.9(8) . . . . ?
Mn1 O7 C28 C29 170.2(4) . . . . ?
O7 C28 C29 C30 179.3(5) . . . . ?
C33 C28 C29 C30 -0.6(9) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
C29 C30 C31 C32 0.7(9) . . . . ?
C30 C31 C32 C33 -0.6(9) . . . . ?
O7 C28 C33 C32 -179.2(5) . . . . ?
C29 C28 C33 C32 0.7(8) . . . . ?
O7 C28 C33 C34 2.2(9) . . . . ?
C29 C28 C33 C34 -177.9(5) . . . . ?
C31 C32 C33 C28 -0.1(9) . . . . ?
C31 C32 C33 C34 178.5(5) . . . . ?
C35 N4 C34 C33 -179.9(5) . . . . ?
Mn1 N4 C34 C33 4.7(8) . . . . ?
C28 C33 C34 N4 0.2(9) . . . . ?
C32 C33 C34 N4 -178.4(5) . . . . ?
C34 N4 C35 C36 -151.1(5) . . . . ?
Mn1 N4 C35 C36 25.0(5) . . . . ?
Mn1 O8 C36 C35 45.4(5) . . . . ?
Cu1 O8 C36 C35 -156.7(3) . . . . ?
N4 C35 C36 O8 -43.9(6) . . . . ?
Cu4 O9 C37 C38 171.8(4) . . . . ?
Cu4 O9 C37 C42 -11.5(8) . . . . ?
O9 C37 C38 C39 179.1(5) . . . . ?
C42 C37 C38 C39 2.1(9) . . . . ?
C37 C38 C39 C40 -0.2(9) . . . . ?
C38 C39 C40 C41 -0.7(10) . . . . ?
C39 C40 C41 C42 -0.2(10) . . . . ?
C40 C41 C42 C37 2.1(9) . . . . ?
C40 C41 C42 C43 -177.7(6) . . . . ?
O9 C37 C42 C41 -179.8(5) . . . . ?
C38 C37 C42 C41 -3.0(9) . . . . ?
O9 C37 C42 C43 0.1(9) . . . . ?
C38 C37 C42 C43 176.8(5) . . . . ?
C44 N5 C43 C42 -177.2(5) . . . . ?
Cu4 N5 C43 C42 7.3(8) . . . . ?
C41 C42 C43 N5 -178.1(5) . . . . ?
C37 C42 C43 N5 2.1(10) . . . . ?
C43 N5 C44 C45 -156.2(5) . . . . ?
Cu4 N5 C44 C45 19.7(6) . . . . ?
Cu6 O10 C45 C44 167.0(3) . . . . ?
Cu4 O10 C45 C44 44.5(5) . . . . ?
Mn2 O10 C45 C44 -78.2(5) . . . . ?
N5 C44 C45 O10 -41.3(6) . . . . ?
Cu5 O11 C46 C47 -161.9(4) . . . . ?
Cu5 O11 C46 C51 20.1(8) . . . . ?
O11 C46 C47 C48 179.6(6) . . . . ?
C51 C46 C47 C48 -2.3(10) . . . . ?
C46 C47 C48 C49 1.0(11) . . . . ?
C47 C48 C49 C50 0.5(11) . . . . ?
C48 C49 C50 C51 -0.6(11) . . . . ?
C49 C50 C51 C46 -0.7(10) . . . . ?
C49 C50 C51 C52 178.4(6) . . . . ?
O11 C46 C51 C50 -180.0(6) . . . . ?
C47 C46 C51 C50 2.1(9) . . . . ?
O11 C46 C51 C52 1.0(10) . . . . ?
C47 C46 C51 C52 -177.0(5) . . . . ?
C53 N6 C52 C51 -179.4(5) . . . . ?
Cu5 N6 C52 C51 -13.8(9) . . . . ?
C50 C51 C52 N6 176.5(6) . . . . ?
C46 C51 C52 N6 -4.5(10) . . . . ?
C52 N6 C53 C54 136.2(6) . . . . ?
Cu5 N6 C53 C54 -31.1(5) . . . . ?
Cu4 O12 C54 C53 -174.6(3) . . . . ?
Cu5 O12 C54 C53 -43.2(5) . . . . ?
N6 C53 C54 O12 48.2(6) . . . . ?
Cu6 O13 C55 C56 177.4(4) . . . . ?
Cu6 O13 C55 C60 -5.1(8) . . . . ?
O13 C55 C56 C57 -178.0(5) . . . . ?
C60 C55 C56 C57 4.3(9) . . . . ?
C55 C56 C57 C58 -2.1(9) . . . . ?
C56 C57 C58 C59 -1.0(10) . . . . ?
C57 C58 C59 C60 1.8(10) . . . . ?
C58 C59 C60 C55 0.4(10) . . . . ?
C58 C59 C60 C61 178.8(6) . . . . ?
O13 C55 C60 C59 179.1(5) . . . . ?
C56 C55 C60 C59 -3.4(9) . . . . ?
O13 C55 C60 C61 0.8(9) . . . . ?
C56 C55 C60 C61 178.3(5) . . . . ?
C62 N7 C61 C60 178.2(6) . . . . ?
Cu6 N7 C61 C60 -7.0(9) . . . . ?
C59 C60 C61 N7 -172.6(6) . . . . ?
C55 C60 C61 N7 5.8(10) . . . . ?
C61 N7 C62 C63 153.7(5) . . . . ?
Cu6 N7 C62 C63 -21.7(6) . . . . ?
Mn2 O14 C63 C62 -168.1(4) . . . . ?
Cu6 O14 C63 C62 -45.0(5) . . . . ?
N7 C62 C63 O14 43.3(7) . . . . ?
Mn2 O15 C64 C65 179.5(4) . . . . ?
Mn2 O15 C64 C69 -2.5(8) . . . . ?
O15 C64 C65 C66 179.4(5) . . . . ?
C69 C64 C65 C66 1.3(8) . . . . ?
C64 C65 C66 C67 -0.4(9) . . . . ?
C65 C66 C67 C68 -0.8(9) . . . . ?
C66 C67 C68 C69 1.0(9) . . . . ?
C67 C68 C69 C64 0.0(9) . . . . ?
C67 C68 C69 C70 179.4(5) . . . . ?
O15 C64 C69 C68 -179.1(5) . . . . ?
C65 C64 C69 C68 -1.1(8) . . . . ?
O15 C64 C69 C70 1.6(9) . . . . ?
C65 C64 C69 C70 179.5(5) . . . . ?
C71 N8 C70 C69 -176.3(5) . . . . ?
Mn2 N8 C70 C69 4.2(9) . . . . ?
C68 C69 C70 N8 178.0(5) . . . . ?
C64 C69 C70 N8 -2.6(9) . . . . ?
C70 N8 C71 C72 -155.8(5) . . . . ?
Mn2 N8 C71 C72 23.8(6) . . . . ?
Mn2 O16 C72 C71 45.3(5) . . . . ?
Cu5 O16 C72 C71 -155.8(4) . . . . ?
N8 C71 C72 O16 -43.2(6) . . . . ?

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
O17 H17O O5 0.85 1.84 2.664(5) 162.7 .
O18 H18O O20 0.85 1.80 2.602(6) 157.5 .
O19 H19O O3 0.85 1.89 2.678(5) 153.9 .
O20 H20O O1 0.85 1.83 2.668(6) 167.8 .
O21 H21O O13 0.85 1.95 2.734(5) 152.4 .
O22 H22O O9 0.85 1.88 2.674(5) 153.9 .
O23 H23O O24 0.85 1.88 2.643(6) 148.0 .
O24 H24O O11 0.85 1.80 2.653(6) 178.1 .

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.118

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_koko434_sq
_database_code_depnum_ccdc_archive 'CCDC 1453203'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_koko434_sq          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01634 Ang.
RESPONSE: The low presicion on some bonds are due to the high structural disorder of some parts of molecule
;
_vrf_PLAT420_koko434_sq          
;
PROBLEM: D-H Without Acceptor       O2S    --  H2SB   ...     Please Check
RESPONSE: Some disordered molecules were omitted via the SQUEEZE procedure
;
_vrf_PLAT420_koko434_sq_2        
;
PROBLEM: D-H Without Acceptor      &gt;O4SA   -- &gt;H4SA   ...     Please Check
RESPONSE: Some disordered molecules were omitted via the SQUEEZE procedure
;
# Added during the CSD deposition process: Tuesday 04 April 2017 11:59 AM
# end Validation Reply Form

_audit_creation_date             2017-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C37 H44 Cu3 Mn N4 O11, H2 O'
_chemical_formula_sum            'C37 H46 Br Cu3 Mn N4 O12'
_chemical_formula_weight         1064.25
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.9628(14)
_cell_length_b                   13.0651(9)
_cell_length_c                   19.7336(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.001(7)
_cell_angle_gamma                90
_cell_volume                     4605.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      24.7370
_cell_measurement_theta_min      3.2220
_shelx_estimated_absorpt_T_max   0.784
_shelx_estimated_absorpt_T_min   0.628
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, 2014 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.1903
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23351
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_temperature      105.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   10.00   81.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0249   77.0000    0.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega   49.00   87.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0249   77.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega   48.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0249   77.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       22.0249   77.0000   90.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega -103.00  -32.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.7749  179.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega -103.00  -96.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.7749  179.0000    0.0000 7
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0378928000
_diffrn_orient_matrix_UB_12      -0.0103674000
_diffrn_orient_matrix_UB_13      -0.0045721000
_diffrn_orient_matrix_UB_21      -0.0062909000
_diffrn_orient_matrix_UB_22      0.0172069000
_diffrn_orient_matrix_UB_23      -0.0342304000
_diffrn_orient_matrix_UB_31      0.0099679000
_diffrn_orient_matrix_UB_32      0.0504394000
_diffrn_orient_matrix_UB_33      0.0107057000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4162
_reflns_number_total             10477
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2014'
_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2014'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2014'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.2190
_refine_ls_R_factor_gt           0.1023
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.3183
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1S-C1SA \\sim O1S-C1SB
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1SA \\sim C1SB: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.01
O4SA \\sim O4SB: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C1SB) \\sim Ueq, Uanis(C1SA) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
4. Others
 Fixed Sof: Br1A(0.68) O4SA(0.6) H4SA(0.6) H4SB(0.6) O4SB(0.4) H4SC(0.4)
 H4SD(0.4) C1SA(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5) C1SB(0.5) H1SD(0.5)
 H1SE(0.5) H1SF(0.5) Br1B(0.32)
5.a Riding coordinates:
 O1S(H1S), O2S(H2SA,H2SB), O3S(H3SA,H3SB), O4SA(H4SA,H4SB), O4SB(H4SC,H4SD)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B),
 C27(H27A,H27B), C35(H35A,H35B), C36(H36A,H36B)
5.c Me refined with riding coordinates:
 C1SA(H1SA,H1SB,H1SC), C1SB(H1SD,H1SE,H1SF)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.99242(14) -0.5226(2) -0.27881(13) 0.1006(8) Uani 0.68 1 d . . P A 1
Cu1 Cu 0.75096(7) -0.40181(10) -0.07381(6) 0.0496(4) Uani 1 1 d . . . . .
Cu2 Cu 0.66025(7) -0.60436(10) -0.07889(7) 0.0546(4) Uani 1 1 d . . . . .
Cu3 Cu 0.85206(7) -0.59324(11) -0.09556(6) 0.0534(4) Uani 1 1 d . . . . .
Mn1 Mn 0.78423(7) -0.59781(11) 0.04572(6) 0.0367(4) Uani 1 1 d . . . . .
O1 O 0.8216(4) -0.3223(5) -0.1157(3) 0.0521(17) Uani 1 1 d . . . . .
O1S O 0.8819(5) -0.7184(7) 0.0618(5) 0.085(3) Uani 1 1 d D . . . .
H1S H 0.8998 -0.6940 0.0262 0.128 Uiso 1 1 d R . . C .
O2 O 0.6903(4) -0.4897(6) -0.0186(3) 0.0519(18) Uani 1 1 d . . . . .
O2S O 0.6376(4) -0.3510(6) -0.1480(3) 0.068(2) Uani 1 1 d . . . . .
H2SA H 0.6086 -0.4003 -0.1374 0.102 Uiso 1 1 d R . . . .
H2SB H 0.6160 -0.2929 -0.1440 0.102 Uiso 1 1 d R . . . .
O3 O 0.5776(4) -0.5355(5) -0.1256(3) 0.0512(18) Uani 1 1 d . . . . .
O3S O 0.9313(4) -0.4604(8) -0.1291(4) 0.085(3) Uani 1 1 d . . . . .
H3SA H 0.8906 -0.4273 -0.1377 0.128 Uiso 1 1 d R . . . .
H3SB H 0.9541 -0.4629 -0.1647 0.128 Uiso 1 1 d R . . . .
O4 O 0.7481(4) -0.6754(5) -0.0354(3) 0.0515(17) Uani 1 1 d . . . . .
O4SA O 0.5882(12) -0.6611(16) 0.0184(9) 0.120(6) Uani 0.6 1 d . U P B 5
H4SA H 0.5427 -0.6179 0.0287 0.180 Uiso 0.6 1 d R . P B 5
H4SB H 0.6172 -0.6661 0.0662 0.180 Uiso 0.6 1 d R . P B 5
O4SB O 0.5305(14) -0.716(3) 0.0240(15) 0.132(10) Uani 0.4 1 d . U P B 6
H4SC H 0.4948 -0.7404 0.0471 0.198 Uiso 0.4 1 d R . P B 6
H4SD H 0.5706 -0.7108 0.0524 0.198 Uiso 0.4 1 d R . P B 6
O5 O 0.7205(4) -0.6636(6) 0.1019(4) 0.0591(19) Uani 1 1 d . . . . .
O6 O 0.8451(4) -0.5181(5) -0.0104(3) 0.0444(16) Uani 1 1 d . . . . .
O7 O 0.9287(4) -0.6808(6) -0.0579(3) 0.0578(19) Uani 1 1 d . . . . .
O8 O 0.7602(4) -0.5223(5) -0.1335(3) 0.0524(18) Uani 1 1 d . . . . .
N1 N 0.7297(5) -0.2963(7) -0.0124(4) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.6349(5) -0.7346(6) -0.1216(4) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.8310(4) -0.5110(7) 0.1192(4) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.8430(5) -0.6578(7) -0.1838(4) 0.054(2) Uani 1 1 d . . . . .
C1 C 0.7906(6) -0.1594(8) -0.0676(6) 0.055(3) Uani 1 1 d . . . . .
C1SA C 0.9296(14) -0.742(3) 0.1176(11) 0.081(7) Uani 0.5 1 d D U P C 3
H1SA H 0.9636 -0.7969 0.1059 0.122 Uiso 0.5 1 calc R . P C 3
H1SB H 0.9588 -0.6818 0.1328 0.122 Uiso 0.5 1 calc R . P C 3
H1SC H 0.9009 -0.7660 0.1542 0.122 Uiso 0.5 1 calc R . P C 3
C1SB C 0.9008(16) -0.8069(18) 0.0963(13) 0.087(7) Uani 0.5 1 d D U P C 4
H1SD H 0.9504 -0.8294 0.0859 0.130 Uiso 0.5 1 calc R . P C 4
H1SE H 0.9018 -0.7948 0.1454 0.130 Uiso 0.5 1 calc R . P C 4
H1SF H 0.8638 -0.8600 0.0824 0.130 Uiso 0.5 1 calc R . P C 4
C2 C 0.8294(6) -0.2216(10) -0.1110(5) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.8754(6) -0.1750(9) -0.1534(6) 0.065(3) Uani 1 1 d . . . . .
H3 H 0.9001 -0.2151 -0.1844 0.078 Uiso 1 1 calc R . . . .
C4 C 0.8859(7) -0.0691(12) -0.1511(7) 0.078(4) Uani 1 1 d . . . . .
H4 H 0.9209 -0.0392 -0.1782 0.093 Uiso 1 1 calc R . . . .
C5 C 0.8485(8) -0.0083(11) -0.1120(8) 0.080(4) Uani 1 1 d . . . . .
H5 H 0.8532 0.0640 -0.1137 0.096 Uiso 1 1 calc R . . . .
C6 C 0.8020(8) -0.0556(10) -0.0682(7) 0.075(4) Uani 1 1 d . . . . .
H6 H 0.7775 -0.0141 -0.0379 0.090 Uiso 1 1 calc R . . . .
C7 C 0.7441(7) -0.1976(8) -0.0198(5) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.7219 -0.1500 0.0085 0.068 Uiso 1 1 calc R . . . .
C8 C 0.6833(6) -0.3316(9) 0.0410(5) 0.058(3) Uani 1 1 d . . . . .
H8A H 0.6492 -0.2762 0.0527 0.070 Uiso 1 1 calc R . . . .
H8B H 0.7156 -0.3509 0.0828 0.070 Uiso 1 1 calc R . . . .
C9 C 0.6387(6) -0.4227(8) 0.0133(5) 0.050(3) Uani 1 1 d . . . . .
H9A H 0.6170 -0.4593 0.0506 0.061 Uiso 1 1 calc R . . . .
H9B H 0.5974 -0.4005 -0.0207 0.061 Uiso 1 1 calc R . . . .
C10 C 0.5111(6) -0.6893(9) -0.1680(5) 0.052(3) Uani 1 1 d . . . . .
C11 C 0.5160(5) -0.5829(9) -0.1553(4) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.4537(5) -0.5219(8) -0.1760(5) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.4568 -0.4499 -0.1697 0.055 Uiso 1 1 calc R . . . .
C13 C 0.3876(6) -0.5647(10) -0.2054(5) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.3452 -0.5223 -0.2170 0.068 Uiso 1 1 calc R . . . .
C14 C 0.3830(6) -0.6663(10) -0.2176(6) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.3378 -0.6945 -0.2391 0.073 Uiso 1 1 calc R . . . .
C15 C 0.4440(6) -0.7301(9) -0.1988(5) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.4399 -0.8017 -0.2071 0.071 Uiso 1 1 calc R . . . .
C16 C 0.5711(6) -0.7565(9) -0.1524(5) 0.057(3) Uani 1 1 d . . . . .
H16 H 0.5634 -0.8256 -0.1663 0.068 Uiso 1 1 calc R . . . .
C17 C 0.6938(7) -0.8108(9) -0.1059(7) 0.074(4) Uani 1 1 d . . . . .
H17A H 0.7289 -0.8099 -0.1414 0.088 Uiso 1 1 calc R . . . .
H17B H 0.6715 -0.8801 -0.1048 0.088 Uiso 1 1 calc R . . . .
C18 C 0.7352(6) -0.7859(8) -0.0374(6) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.7052 -0.8065 -0.0004 0.075 Uiso 1 1 calc R . . . .
H18B H 0.7836 -0.8229 -0.0313 0.075 Uiso 1 1 calc R . . . .
C19 C 0.7779(6) -0.5968(9) 0.2098(5) 0.054(3) Uani 1 1 d . . . . .
C20 C 0.7265(6) -0.6612(9) 0.1709(6) 0.062(3) Uani 1 1 d . . . . .
C21 C 0.6769(7) -0.7264(10) 0.2036(7) 0.074(4) Uani 1 1 d . . . . .
H21 H 0.6427 -0.7699 0.1773 0.089 Uiso 1 1 calc R . . . .
C22 C 0.6794(8) -0.7250(12) 0.2728(8) 0.082(4) Uani 1 1 d . . . . .
H22 H 0.6456 -0.7672 0.2942 0.099 Uiso 1 1 calc R . . . .
C23 C 0.7276(8) -0.6664(13) 0.3118(6) 0.084(5) Uani 1 1 d . . . . .
H23 H 0.7282 -0.6687 0.3600 0.101 Uiso 1 1 calc R . . . .
C24 C 0.7764(7) -0.6028(13) 0.2828(6) 0.085(5) Uani 1 1 d . . . . .
H24 H 0.8101 -0.5617 0.3114 0.102 Uiso 1 1 calc R . . . .
C25 C 0.8273(6) -0.5291(10) 0.1833(5) 0.059(3) Uani 1 1 d . . . . .
H25 H 0.8612 -0.4930 0.2149 0.071 Uiso 1 1 calc R . . . .
C26 C 0.8820(6) -0.4336(8) 0.0958(5) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.9249 -0.4224 0.1307 0.067 Uiso 1 1 calc R . . . .
H26B H 0.8555 -0.3678 0.0870 0.067 Uiso 1 1 calc R . . . .
C27 C 0.9089(5) -0.4752(9) 0.0301(5) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.9310 -0.4194 0.0048 0.063 Uiso 1 1 calc R . . . .
H27B H 0.9476 -0.5284 0.0409 0.063 Uiso 1 1 calc R . . . .
C28 C 0.9495(5) -0.7711(8) -0.1608(5) 0.049(3) Uani 1 1 d . . . . .
C29 C 0.9665(5) -0.7513(8) -0.0881(5) 0.048(3) Uani 1 1 d . . . . .
C30 C 1.0223(5) -0.8071(8) -0.0532(5) 0.050(3) Uani 1 1 d . . . . .
H30 H 1.0344 -0.7932 -0.0061 0.060 Uiso 1 1 calc R . . . .
C31 C 1.0619(5) -0.8822(9) -0.0826(5) 0.056(3) Uani 1 1 d . . . . .
H31 H 1.0988 -0.9207 -0.0557 0.068 Uiso 1 1 calc R . . . .
C32 C 1.0468(5) -0.9014(9) -0.1535(5) 0.054(3) Uani 1 1 d . . . . .
H32 H 1.0745 -0.9516 -0.1749 0.065 Uiso 1 1 calc R . . . .
C33 C 0.9924(5) -0.8471(8) -0.1901(5) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.9826 -0.8606 -0.2375 0.061 Uiso 1 1 calc R . . . .
C34 C 0.8877(6) -0.7239(10) -0.2028(5) 0.060(3) Uani 1 1 d . . . . .
H34 H 0.8801 -0.7449 -0.2491 0.072 Uiso 1 1 calc R . . . .
C35 C 0.7822(6) -0.6185(9) -0.2309(5) 0.058(3) Uani 1 1 d . . . . .
H35A H 0.7384 -0.6647 -0.2325 0.069 Uiso 1 1 calc R . . . .
H35B H 0.7981 -0.6131 -0.2773 0.069 Uiso 1 1 calc R . . . .
C36 C 0.7622(7) -0.5126(9) -0.2048(5) 0.063(3) Uani 1 1 d . . . . .
H36A H 0.8002 -0.4615 -0.2149 0.075 Uiso 1 1 calc R . . . .
H36B H 0.7128 -0.4903 -0.2269 0.075 Uiso 1 1 calc R . . . .
Br1B Br 0.5420(4) -0.9681(5) 0.1496(4) 0.131(2) Uani 0.32 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.894(7) . ?
Cu1 O2 1.985(7) . ?
Cu1 O8 1.983(7) . ?
Cu1 N1 1.901(9) . ?
Cu2 Mn1 3.1414(17) . ?
Cu2 O2 1.953(7) . ?
Cu2 O3 1.892(6) . ?
Cu2 O4 1.951(7) . ?
Cu2 O4SA 2.536(18) . ?
Cu2 O4SB 3.56(3) . ?
Cu2 O8 2.438(7) . ?
Cu2 N2 1.932(8) . ?
Cu3 O3S 2.382(10) . ?
Cu3 O6 1.961(6) . ?
Cu3 O7 1.883(7) . ?
Cu3 O8 1.970(6) . ?
Cu3 N4 1.927(8) . ?
Mn1 O1S 2.355(9) . ?
Mn1 O2 2.451(7) . ?
Mn1 O4 1.948(6) . ?
Mn1 O5 1.883(7) . ?
Mn1 O6 1.940(6) . ?
Mn1 N3 1.960(8) . ?
O1 C2 1.325(13) . ?
O1S H1S 0.8646 . ?
O1S C1SA 1.358(18) . ?
O1S C1SB 1.366(18) . ?
O2 C9 1.465(12) . ?
O2S H2SA 0.8674 . ?
O2S H2SB 0.8592 . ?
O3 C11 1.347(11) . ?
O3S H3SA 0.8509 . ?
O3S H3SB 0.8492 . ?
O4 C18 1.461(12) . ?
O4SA H4SA 1.0298 . ?
O4SA H4SB 1.0302 . ?
O4SB H4SC 0.8860 . ?
O4SB H4SD 0.8669 . ?
O5 C20 1.354(12) . ?
O6 C27 1.441(11) . ?
O7 C29 1.324(12) . ?
O8 C36 1.417(11) . ?
N1 C7 1.326(13) . ?
N1 C8 1.485(13) . ?
N2 C16 1.273(12) . ?
N2 C17 1.462(13) . ?
N3 C25 1.293(12) . ?
N3 C26 1.471(14) . ?
N4 C34 1.262(13) . ?
N4 C35 1.451(12) . ?
C1 C2 1.415(16) . ?
C1 C6 1.371(16) . ?
C1 C7 1.415(16) . ?
C1SA H1SA 0.9800 . ?
C1SA H1SB 0.9800 . ?
C1SA H1SC 0.9800 . ?
C1SB H1SD 0.9800 . ?
C1SB H1SE 0.9800 . ?
C1SB H1SF 0.9800 . ?
C2 C3 1.379(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.337(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(19) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.414(15) . ?
C10 C15 1.399(14) . ?
C10 C16 1.398(15) . ?
C11 C12 1.400(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.350(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(15) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.416(16) . ?
C19 C24 1.444(15) . ?
C19 C25 1.394(16) . ?
C20 C21 1.434(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.338(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.38(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.531(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.458(13) . ?
C28 C33 1.416(14) . ?
C28 C34 1.452(14) . ?
C29 C30 1.365(14) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.420(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.353(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.533(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

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
_geom_angle_publ_flag
O1 Cu1 O2 170.9(3) . . ?
O1 Cu1 O8 94.3(3) . . ?
O1 Cu1 N1 93.9(3) . . ?
O8 Cu1 O2 87.2(3) . . ?
N1 Cu1 O2 84.9(3) . . ?
N1 Cu1 O8 171.6(3) . . ?
Mn1 Cu2 O4SB 91.0(5) . . ?
O2 Cu2 Mn1 51.3(2) . . ?
O2 Cu2 O4SA 83.9(5) . . ?
O2 Cu2 O4SB 97.0(6) . . ?
O2 Cu2 O8 76.2(3) . . ?
O3 Cu2 Mn1 145.6(2) . . ?
O3 Cu2 O2 94.9(3) . . ?
O3 Cu2 O4 176.9(3) . . ?
O3 Cu2 O4SA 94.1(5) . . ?
O3 Cu2 O4SB 86.8(5) . . ?
O3 Cu2 O8 98.8(3) . . ?
O3 Cu2 N2 94.0(3) . . ?
O4 Cu2 Mn1 36.3(2) . . ?
O4 Cu2 O2 86.4(3) . . ?
O4 Cu2 O4SA 88.9(5) . . ?
O4 Cu2 O4SB 95.8(5) . . ?
O4 Cu2 O8 78.8(3) . . ?
O4SA Cu2 Mn1 78.0(5) . . ?
O8 Cu2 Mn1 80.75(14) . . ?
O8 Cu2 O4SA 157.1(5) . . ?
O8 Cu2 O4SB 171.5(5) . . ?
N2 Cu2 Mn1 118.7(2) . . ?
N2 Cu2 O2 168.1(3) . . ?
N2 Cu2 O4 85.1(3) . . ?
N2 Cu2 O4SA 87.6(5) . . ?
N2 Cu2 O4SB 75.5(6) . . ?
N2 Cu2 O8 110.2(3) . . ?
O6 Cu3 O3S 88.1(3) . . ?
O6 Cu3 O8 88.0(3) . . ?
O7 Cu3 O3S 96.9(3) . . ?
O7 Cu3 O6 94.3(3) . . ?
O7 Cu3 O8 170.0(3) . . ?
O7 Cu3 N4 94.6(3) . . ?
O8 Cu3 O3S 93.0(3) . . ?
N4 Cu3 O3S 93.6(3) . . ?
N4 Cu3 O6 170.7(3) . . ?
N4 Cu3 O8 82.8(3) . . ?
O1S Mn1 Cu2 123.0(2) . . ?
O1S Mn1 O2 156.7(3) . . ?
O2 Mn1 Cu2 38.44(17) . . ?
O4 Mn1 Cu2 36.3(2) . . ?
O4 Mn1 O1S 86.7(3) . . ?
O4 Mn1 O2 73.9(3) . . ?
O4 Mn1 N3 171.8(3) . . ?
O5 Mn1 Cu2 91.4(2) . . ?
O5 Mn1 O1S 96.1(3) . . ?
O5 Mn1 O2 98.1(3) . . ?
O5 Mn1 O4 94.3(3) . . ?
O5 Mn1 O6 174.6(3) . . ?
O5 Mn1 N3 93.9(3) . . ?
O6 Mn1 Cu2 87.92(18) . . ?
O6 Mn1 O1S 88.8(3) . . ?
O6 Mn1 O2 78.1(3) . . ?
O6 Mn1 O4 88.3(3) . . ?
O6 Mn1 N3 83.6(3) . . ?
N3 Mn1 Cu2 144.0(2) . . ?
N3 Mn1 O1S 91.8(3) . . ?
N3 Mn1 O2 105.6(3) . . ?
C2 O1 Cu1 125.8(7) . . ?
Mn1 O1S H1S 88.8 . . ?
C1SA O1S Mn1 131.4(14) . . ?
C1SA O1S H1S 119.2 . . ?
C1SB O1S Mn1 140.9(14) . . ?
C1SB O1S H1S 128.5 . . ?
Cu1 O2 Mn1 103.3(3) . . ?
Cu2 O2 Cu1 104.0(3) . . ?
Cu2 O2 Mn1 90.3(3) . . ?
C9 O2 Cu1 107.4(6) . . ?
C9 O2 Cu2 125.0(6) . . ?
C9 O2 Mn1 123.6(5) . . ?
H2SA O2S H2SB 110.3 . . ?
C11 O3 Cu2 124.1(6) . . ?
Cu3 O3S H3SA 84.3 . . ?
Cu3 O3S H3SB 123.8 . . ?
H3SA O3S H3SB 109.4 . . ?
Mn1 O4 Cu2 107.4(3) . . ?
C18 O4 Cu2 109.9(6) . . ?
C18 O4 Mn1 125.1(6) . . ?
Cu2 O4SA H4SA 117.9 . . ?
Cu2 O4SA H4SB 117.5 . . ?
H4SA O4SA H4SB 101.0 . . ?
Cu2 O4SB H4SC 174.5 . . ?
Cu2 O4SB H4SD 77.9 . . ?
H4SC O4SB H4SD 106.9 . . ?
C20 O5 Mn1 126.3(7) . . ?
Mn1 O6 Cu3 108.1(3) . . ?
C27 O6 Cu3 123.5(6) . . ?
C27 O6 Mn1 110.8(5) . . ?
C29 O7 Cu3 129.3(6) . . ?
Cu1 O8 Cu2 88.6(3) . . ?
Cu3 O8 Cu1 105.5(3) . . ?
Cu3 O8 Cu2 104.5(3) . . ?
C36 O8 Cu1 122.1(6) . . ?
C36 O8 Cu2 125.0(6) . . ?
C36 O8 Cu3 108.3(6) . . ?
C7 N1 Cu1 125.5(7) . . ?
C7 N1 C8 120.7(9) . . ?
C8 N1 Cu1 113.1(7) . . ?
C16 N2 Cu2 124.4(8) . . ?
C16 N2 C17 123.0(9) . . ?
C17 N2 Cu2 112.0(6) . . ?
C25 N3 Mn1 123.8(8) . . ?
C25 N3 C26 121.9(9) . . ?
C26 N3 Mn1 113.5(6) . . ?
C34 N4 Cu3 124.9(7) . . ?
C34 N4 C35 120.8(9) . . ?
C35 N4 Cu3 114.2(7) . . ?
C6 C1 C2 118.6(12) . . ?
C6 C1 C7 117.0(12) . . ?
C7 C1 C2 124.2(10) . . ?
O1S C1SA H1SA 109.5 . . ?
O1S C1SA H1SB 109.5 . . ?
O1S C1SA H1SC 109.5 . . ?
H1SA C1SA H1SB 109.5 . . ?
H1SA C1SA H1SC 109.5 . . ?
H1SB C1SA H1SC 109.5 . . ?
O1S C1SB H1SD 109.5 . . ?
O1S C1SB H1SE 109.5 . . ?
O1S C1SB H1SF 109.5 . . ?
H1SD C1SB H1SE 109.5 . . ?
H1SD C1SB H1SF 109.5 . . ?
H1SE C1SB H1SF 109.5 . . ?
O1 C2 C1 123.9(10) . . ?
O1 C2 C3 117.5(11) . . ?
C3 C2 C1 118.5(12) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(13) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.2(14) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.4(13) . . ?
C6 C5 H5 121.3 . . ?
C1 C6 C5 122.6(14) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N1 C7 C1 123.5(10) . . ?
N1 C7 H7 118.3 . . ?
C1 C7 H7 118.3 . . ?
N1 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
N1 C8 C9 107.7(8) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
O2 C9 C8 107.0(8) . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C15 C10 C11 119.1(10) . . ?
C16 C10 C11 123.1(9) . . ?
C16 C10 C15 117.8(10) . . ?
O3 C11 C10 124.2(9) . . ?
O3 C11 C12 117.4(9) . . ?
C12 C11 C10 118.4(9) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(10) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(11) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(10) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.3(11) . . ?
C14 C15 H15 119.8 . . ?
N2 C16 C10 126.8(10) . . ?
N2 C16 H16 116.6 . . ?
C10 C16 H16 116.6 . . ?
N2 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
N2 C17 C18 108.7(9) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
O4 C18 C17 107.4(9) . . ?
O4 C18 H18A 110.2 . . ?
O4 C18 H18B 110.2 . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 C24 115.4(11) . . ?
C25 C19 C20 125.3(10) . . ?
C25 C19 C24 119.2(12) . . ?
O5 C20 C19 122.5(10) . . ?
O5 C20 C21 116.8(12) . . ?
C19 C20 C21 120.7(11) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.1(14) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.4(14) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(12) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.8(14) . . ?
C23 C24 H24 119.1 . . ?
N3 C25 C19 125.6(10) . . ?
N3 C25 H25 117.2 . . ?
C19 C25 H25 117.2 . . ?
N3 C26 H26A 110.4 . . ?
N3 C26 H26B 110.4 . . ?
N3 C26 C27 106.5(8) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
O6 C27 C26 107.7(8) . . ?
O6 C27 H27A 110.2 . . ?
O6 C27 H27B 110.2 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C33 C28 C29 117.3(9) . . ?
C33 C28 C34 118.8(9) . . ?
C34 C28 C29 123.7(9) . . ?
O7 C29 C28 120.2(9) . . ?
O7 C29 C30 121.8(9) . . ?
C30 C29 C28 118.0(9) . . ?
C29 C30 H30 118.2 . . ?
C29 C30 C31 123.6(10) . . ?
C31 C30 H30 118.2 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(10) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.1(10) . . ?
C33 C32 H32 120.4 . . ?
C28 C33 H33 118.6 . . ?
C32 C33 C28 122.8(10) . . ?
C32 C33 H33 118.6 . . ?
N4 C34 C28 126.4(9) . . ?
N4 C34 H34 116.8 . . ?
C28 C34 H34 116.8 . . ?
N4 C35 H35A 110.3 . . ?
N4 C35 H35B 110.3 . . ?
N4 C35 C36 107.0(8) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
O8 C36 C35 106.5(9) . . ?
O8 C36 H36A 110.4 . . ?
O8 C36 H36B 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C2 C1 6.9(15) . . . . ?
Cu1 O1 C2 C3 -169.9(7) . . . . ?
Cu1 O2 C9 C8 -44.8(8) . . . . ?
Cu1 O8 C36 C35 171.1(6) . . . . ?
Cu1 N1 C7 C1 -13.0(15) . . . . ?
Cu1 N1 C8 C9 -25.5(10) . . . . ?
Cu2 Mn1 O5 C20 -158.3(8) . . . . ?
Cu2 O2 C9 C8 -166.8(6) . . . . ?
Cu2 O3 C11 C10 -13.8(13) . . . . ?
Cu2 O3 C11 C12 167.6(6) . . . . ?
Cu2 O4 C18 C17 39.4(10) . . . . ?
Cu2 O8 C36 C35 -75.1(10) . . . . ?
Cu2 N2 C16 C10 7.8(16) . . . . ?
Cu2 N2 C17 C18 28.3(12) . . . . ?
Cu3 O6 C27 C26 -173.8(6) . . . . ?
Cu3 O7 C29 C28 -1.4(14) . . . . ?
Cu3 O7 C29 C30 178.3(7) . . . . ?
Cu3 O8 C36 C35 48.5(10) . . . . ?
Cu3 N4 C34 C28 6.2(17) . . . . ?
Cu3 N4 C35 C36 20.3(11) . . . . ?
Mn1 Cu2 O3 C11 -142.9(6) . . . . ?
Mn1 O2 C9 C8 75.0(9) . . . . ?
Mn1 O4 C18 C17 169.3(7) . . . . ?
Mn1 O5 C20 C19 8.0(14) . . . . ?
Mn1 O5 C20 C21 -173.1(7) . . . . ?
Mn1 O6 C27 C26 -43.2(9) . . . . ?
Mn1 N3 C25 C19 -14.8(16) . . . . ?
Mn1 N3 C26 C27 -25.0(10) . . . . ?
O1 C2 C3 C4 179.9(10) . . . . ?
O1S Mn1 O5 C20 78.3(8) . . . . ?
O2 Cu2 O3 C11 -152.5(7) . . . . ?
O2 Mn1 O5 C20 -120.3(8) . . . . ?
O3 C11 C12 C13 -178.4(9) . . . . ?
O3S Cu3 O7 C29 -86.7(9) . . . . ?
O4 Mn1 O5 C20 165.4(8) . . . . ?
O4SA Cu2 O3 C11 -68.3(8) . . . . ?
O4SB Cu2 O3 C11 -55.7(9) . . . . ?
O5 C20 C21 C22 -178.4(10) . . . . ?
O6 Cu3 O7 C29 -175.3(8) . . . . ?
O7 C29 C30 C31 178.7(10) . . . . ?
O8 Cu1 O1 C2 162.3(8) . . . . ?
O8 Cu2 O3 C11 130.7(7) . . . . ?
O8 Cu3 O7 C29 82.0(19) . . . . ?
N1 Cu1 O1 C2 -16.1(8) . . . . ?
N1 C8 C9 O2 45.6(10) . . . . ?
N2 Cu2 O3 C11 19.5(7) . . . . ?
N2 C17 C18 O4 -43.6(13) . . . . ?
N3 Mn1 O5 C20 -13.9(8) . . . . ?
N3 C26 C27 O6 43.2(11) . . . . ?
N4 Cu3 O7 C29 7.5(9) . . . . ?
N4 C35 C36 O8 -44.4(12) . . . . ?
C1 C2 C3 C4 2.9(16) . . . . ?
C2 C1 C6 C5 2.4(17) . . . . ?
C2 C1 C7 N1 -2.6(17) . . . . ?
C2 C3 C4 C5 -4.8(18) . . . . ?
C3 C4 C5 C6 5.2(19) . . . . ?
C4 C5 C6 C1 -4.1(19) . . . . ?
C6 C1 C2 O1 -178.6(10) . . . . ?
C6 C1 C2 C3 -1.8(16) . . . . ?
C6 C1 C7 N1 -178.2(10) . . . . ?
C7 N1 C8 C9 145.6(9) . . . . ?
C7 C1 C2 O1 5.9(17) . . . . ?
C7 C1 C2 C3 -177.4(10) . . . . ?
C7 C1 C6 C5 178.3(11) . . . . ?
C8 N1 C7 C1 177.1(9) . . . . ?
C10 C11 C12 C13 2.9(14) . . . . ?
C11 C10 C15 C14 0.8(16) . . . . ?
C11 C10 C16 N2 5.0(18) . . . . ?
C11 C12 C13 C14 -3.0(15) . . . . ?
C12 C13 C14 C15 2.1(16) . . . . ?
C13 C14 C15 C10 -1.0(17) . . . . ?
C15 C10 C11 O3 179.6(9) . . . . ?
C15 C10 C11 C12 -1.7(14) . . . . ?
C15 C10 C16 N2 -176.4(11) . . . . ?
C16 N2 C17 C18 -143.3(11) . . . . ?
C16 C10 C11 O3 -1.8(16) . . . . ?
C16 C10 C11 C12 176.9(9) . . . . ?
C16 C10 C15 C14 -177.9(10) . . . . ?
C17 N2 C16 C10 178.3(11) . . . . ?
C19 C20 C21 C22 0.5(16) . . . . ?
C20 C19 C24 C23 -0.5(16) . . . . ?
C20 C19 C25 N3 3.7(18) . . . . ?
C20 C21 C22 C23 -1.4(18) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C19 -0.2(19) . . . . ?
C24 C19 C20 O5 179.3(10) . . . . ?
C24 C19 C20 C21 0.4(15) . . . . ?
C24 C19 C25 N3 -175.1(10) . . . . ?
C25 N3 C26 C27 144.9(10) . . . . ?
C25 C19 C20 O5 0.4(17) . . . . ?
C25 C19 C20 C21 -178.4(10) . . . . ?
C25 C19 C24 C23 178.4(11) . . . . ?
C26 N3 C25 C19 176.4(10) . . . . ?
C28 C29 C30 C31 -1.6(16) . . . . ?
C29 C28 C33 C32 0.7(16) . . . . ?
C29 C28 C34 N4 3.1(18) . . . . ?
C29 C30 C31 C32 2.5(16) . . . . ?
C30 C31 C32 C33 -1.8(16) . . . . ?
C31 C32 C33 C28 0.2(16) . . . . ?
C33 C28 C29 O7 179.6(9) . . . . ?
C33 C28 C29 C30 0.0(15) . . . . ?
C33 C28 C34 N4 177.7(11) . . . . ?
C34 N4 C35 C36 -155.4(11) . . . . ?
C34 C28 C29 O7 -5.8(16) . . . . ?
C34 C28 C29 C30 174.6(10) . . . . ?
C34 C28 C33 C32 -174.2(10) . . . . ?
C35 N4 C34 C28 -178.5(10) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.280
4 0 0 4.564
6 0 0 6.855
1 1 0 1.931
2 1 0 2.762
2 2 0 3.864
3 3 0 5.802
4 4 0 7.746
-3 0 1 3.470
-1 0 1 1.459
1 0 1 1.620
3 0 1 3.678
7 0 1 8.180
-6 1 1 7.002
-4 1 1 4.833
-1 1 1 2.135
0 1 1 1.873
1 1 1 2.248
6 1 1 7.213
-5 2 1 6.497
-1 2 1 3.443
5 2 1 6.686
7 2 1 8.762
-1 3 1 4.904
3 3 1 5.958
1 4 1 6.454
0 0 2 2.075
-1 1 2 2.747
0 1 2 2.596
1 1 2 2.921
-5 2 2 6.650
2 3 2 5.697
-4 4 2 7.897
-3 4 2 7.326
3 5 2 8.878
-8 1 3 9.494
-3 1 3 4.651
-2 1 3 3.982
-5 2 3 6.957
2 2 3 5.114
-1 3 3 5.675
0 3 3 5.626
-1 5 3 8.455
-6 0 4 7.642
-7 1 4 8.774
-5 1 4 6.885
1 1 4 4.689
-4 2 4 6.630
-5 3 4 8.189
-3 3 4 6.931
1 4 4 7.663
-4 1 5 6.737
-2 1 5 5.672
2 1 5 6.095
6 1 5 9.178
-3 2 5 6.694
-1 2 5 6.068
0 3 5 7.001
-4 0 6 7.341
-2 1 6 6.603
5 2 6 9.442
-3 1 7 7.878
4 1 7 9.142
-3 2 9 10.148

_platon_squeeze_details          
;
TITL koko434 in P2(1)/n
CELL   17.9628   13.0651   19.7336     90.00     96.00     90.00
SPGR P21/n
# Solvent Accessible Volume =       332
# Electrons Found in S.A.V. =        98
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.092 0.614 0.378 !       5.95 eA-3
C102 0.600 0.974 0.033 !       2.91 eA-3
C103 0.875 0.499 0.464 !       2.47 eA-3
C104 0.792 0.524 0.419 !       2.27 eA-3
Q105 0.265 0.451 0.109 !       1.70 eA-3
C106 0.766 0.078 0.108 !       1.69 eA-3
Q107 0.932 0.457 0.417 !       1.68 eA-3
Q108 1.003 0.318 0.486 !       1.61 eA-3
Q109 0.024 0.380 0.483 !       1.44 eA-3
Q110 0.028 0.754 0.420 !       1.44 eA-3
Q111 0.518 0.969 0.261 !       1.43 eA-3
C112 0.377 0.081 0.063 !       1.42 eA-3
Q113 0.345 0.148 0.373 !       1.37 eA-3
Q114 0.808 0.370 0.075 !       1.36 eA-3
C115 0.764 0.580 0.384 !       1.32 eA-3
Q116 0.046 0.446 0.191 !       1.31 eA-3
Q117 0.080 0.725 0.359 !       1.28 eA-3
Q118 0.734 0.783 0.488 !       1.24 eA-3
Q119 0.450 0.064 0.171 !       1.23 eA-3
C120 0.407 0.133 0.065 !       1.21 eA-3
Q121 0.035 0.020 0.355 !       1.18 eA-3
Q122 0.593 0.923 0.372 !       1.16 eA-3
Q123 0.255 0.332 0.097 !       1.13 eA-3
Q124 0.800 0.691 0.458 !       1.13 eA-3
Q125 0.376 0.689 0.156 !       1.12 eA-3
Q126 0.799 0.482 0.073 !       1.12 eA-3
Q127 0.780 0.453 0.035 !       1.11 eA-3
Q128 0.220 0.445 0.030 !       1.11 eA-3
C129 0.573 0.052-0.003 !       1.11 eA-3
Q130 0.345 0.669 0.042 !       1.11 eA-3
Q131 0.747 0.040 0.143 !       1.10 eA-3
C132 0.824 0.523 0.469 !       1.09 eA-3
Q133 0.111 0.237 0.498 !       1.08 eA-3
Q134 0.136 0.149 0.392 !       1.08 eA-3
Q135 0.389 0.562 0.098 !       1.05 eA-3
Q136 0.139 0.364 0.488 !       1.05 eA-3
C137 0.982 0.423 0.492 !       1.05 eA-3
Q138 0.644 0.391 0.404 !       1.04 eA-3
Q139 0.221 0.813 0.363 !       1.04 eA-3
Q140 0.298 0.750 0.045 !       1.03 eA-3
Q141 0.762 0.156 0.125 !       1.03 eA-3
Q142 1.002 0.560 0.451 !       1.02 eA-3
Q143 0.308 0.376 0.091 !       1.02 eA-3
Q144 0.503 0.156 0.281 !       1.02 eA-3
Q145 0.721 0.688 0.855 !       1.02 eA-3
Q146 0.599 0.157 0.047 !       1.01 eA-3
Q147 0.188 0.310 0.283 !       1.01 eA-3
Q148 0.535 0.013 0.279 !       1.01 eA-3
Q149 1.001 0.619 0.489 !       1.01 eA-3
C150 0.824 0.583 0.404 !       1.01 eA-3
Q151 0.763 0.517 0.158 !       1.00 eA-3
Q152 0.686 0.577 0.387 !       1.00 eA-3
Q153 0.626 0.516 0.325 !       1.00 eA-3
Q154 0.235 0.343 0.047 !       1.00 eA-3
Q155 0.996 0.439 0.451 !       0.99 eA-3
Q156 0.385 0.609 0.125 !       0.99 eA-3
Q157 0.576 0.623 0.470 !       0.99 eA-3
Q158 0.438 0.344 0.246 !       0.98 eA-3
C159 0.340 0.979 0.015 !       0.98 eA-3
Q160 0.239 0.966 0.467 !       0.98 eA-3
Q161 0.702 0.419 0.390 !       0.98 eA-3
Q162 0.156 0.232 0.311 !       0.98 eA-3
Q163 0.168 0.035 0.432 !       0.97 eA-3
Q164 0.608 0.047 0.435 !       0.97 eA-3
Q165 0.119 0.691 0.358 !       0.97 eA-3
Q166 0.029 0.926 0.050 !       0.96 eA-3
Q167 0.073 0.910 0.297 !       0.96 eA-3
Q168 0.301 0.074 0.378 !       0.95 eA-3
Q169 0.109 0.018 0.171 !       0.94 eA-3
Q170 0.307 0.610 0.032 !       0.94 eA-3
Q171 0.141 0.656 0.068 !       0.94 eA-3
Q172 0.495 0.911 0.235 !       0.94 eA-3
Q173 0.812 0.626 0.102 !       0.94 eA-3
Q174 0.417 0.621 0.168 !       0.93 eA-3
Q175 0.376 0.524 0.266 !       0.93 eA-3
Q176 0.093 0.532 0.408 !       0.92 eA-3
C177 0.061 0.619 0.449 !       0.92 eA-3
Q178 0.422 0.375 0.358 !       0.92 eA-3
Q179 0.814 1.001 0.408 !       0.92 eA-3
Q180 0.760 0.045 0.394 !       0.92 eA-3
Q181 0.094 0.267 0.469 !       0.92 eA-3
Q182 0.406 0.331 0.109 !       0.92 eA-3
Q183 0.755 0.373 0.030 !       0.91 eA-3
Q184 0.549 0.239 0.002 !       0.91 eA-3
Q185 0.627 0.139 0.219 !       0.91 eA-3
Q186 0.593 0.588 0.124 !       0.91 eA-3
Q187 0.596 0.652 0.407 !       0.91 eA-3
Q188 0.380 0.688 0.080 !       0.91 eA-3
Q189 0.827 0.440 0.078 !       0.91 eA-3
Q190 0.303 1.007 0.028 !       0.91 eA-3
Q191 0.189 0.929 0.370 !       0.90 eA-3
Q192 0.464 0.409 0.343 !       0.90 eA-3
Q193 0.829 0.548 0.127 !       0.90 eA-3
Q194 0.423 0.844 0.011 !       0.90 eA-3
Q195 0.416 0.581 0.062 !       0.90 eA-3
Q196 0.171 0.377 0.317 !       0.90 eA-3
Q197 0.177 0.356 0.372 !       0.90 eA-3
Q198 0.310 0.126 0.312 !       0.89 eA-3
C199 0.688 0.050 0.124 !       0.89 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 1.000 168 49 ' '
2 1.000 0.500 0.500 168 49 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1516022'
_audit_update_record             
;
2017-03-31 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H50 Cu3 Mn N4 O12, C N S, (H2 O)'
_chemical_formula_sum            'C40 H52 Cu3 Mn N5 O13 S'
_chemical_formula_weight         1088.48

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.5500(12)
_cell_length_b                   12.9260(8)
_cell_length_c                   19.8784(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.170(10)
_cell_angle_gamma                90
_cell_volume                     4718.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      26.73

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             2236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.705
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.727
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6340
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_process_details   
'X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe Image plate diffraction system'
_diffrn_measurement_method       'φ oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35799
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.143
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9684
_reflns_number_gt                6144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'


#------------------------------- Refinement data-----------------------#


_refine_special_details          
;
 The positions of Cu and Mn ions were not distinguishable. Therefore, 
 they were refined as mixed atoms with estimated partial contribution 
 factors of 0.75 (Cu) and 0.25 (Mn).
 
 The NCS counter anion and solvate water molecule are disordered over two 
 unequally populated positions (0.65 and 0.35). These atoms were left 
 isotropic and NCS anion was refined with a set of geometry restraints. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0889P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9684
_refine_ls_number_parameters     567
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_restrained_S_all      0.931
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.15125(3) 0.09647(4) 0.09378(2) 0.04175(15) Uani 0.25 1 d . . P . .
Mn2 Mn 0.20920(2) 0.09603(4) -0.04839(2) 0.03890(14) Uani 0.25 1 d . . P . .
Mn3 Mn 0.24611(3) -0.09855(4) 0.07235(2) 0.04004(14) Uani 0.25 1 d . . P . .
Mn4 Mn 0.33735(3) 0.10600(4) 0.07552(3) 0.04592(15) Uani 0.25 1 d . . P . .
Cu1 Cu 0.15125(3) 0.09647(4) 0.09378(2) 0.04175(15) Uani 0.75 1 d . . P . .
Cu2 Cu 0.20920(2) 0.09603(4) -0.04839(2) 0.03890(14) Uani 0.75 1 d . . P . .
Cu3 Cu 0.24611(3) -0.09855(4) 0.07235(2) 0.04004(14) Uani 0.75 1 d . . P . .
Cu4 Cu 0.33735(3) 0.10600(4) 0.07552(3) 0.04592(15) Uani 0.75 1 d . . P . .
O1 O 0.24151(14) 0.0215(2) 0.13146(13) 0.0435(7) Uani 1 1 d . . . . .
O2 O 0.07463(14) 0.1875(2) 0.05567(13) 0.0491(7) Uani 1 1 d . . . . .
O3 O 0.15243(13) 0.0175(2) 0.00993(12) 0.0378(6) Uani 1 1 d . . . . .
O4 O 0.27039(16) 0.1584(3) -0.10564(15) 0.0523(7) Uani 1 1 d . . . . .
O5 O 0.30678(13) -0.0147(2) 0.01997(14) 0.0413(6) Uani 1 1 d . . . . .
O6 O 0.17939(16) -0.1788(3) 0.11498(16) 0.0563(8) Uani 1 1 d . . . . .
O7 O 0.41906(14) 0.0409(2) 0.12628(16) 0.0532(8) Uani 1 1 d . . . . .
O8 O 0.25005(14) 0.1763(2) 0.03195(14) 0.0440(7) Uani 1 1 d . . . . .
N1 N 0.16119(18) 0.1589(3) 0.18306(16) 0.0502(9) Uani 1 1 d . . . . .
N2 N 0.16344(16) 0.0030(3) -0.11856(15) 0.0418(8) Uani 1 1 d . . . . .
N3 N 0.26765(18) -0.2087(3) 0.01281(18) 0.0471(8) Uani 1 1 d . . . . .
N4 N 0.36104(19) 0.2396(3) 0.11764(19) 0.0543(9) Uani 1 1 d . . . . .
C1 C 0.2449(2) 0.0145(4) 0.2041(2) 0.0543(12) Uani 1 1 d . . . . .
H1A H 0.2941 -0.0052 0.2250 0.065 Uiso 1 1 calc R U . . .
H1B H 0.2105 -0.0375 0.2160 0.065 Uiso 1 1 calc R U . . .
C2 C 0.2253(2) 0.1211(4) 0.2291(2) 0.0571(13) Uani 1 1 d . . . . .
H2A H 0.2140 0.1164 0.2757 0.068 Uiso 1 1 calc R U . . .
H2B H 0.2663 0.1688 0.2287 0.068 Uiso 1 1 calc R U . . .
C3 C 0.1165(2) 0.2239(4) 0.2029(2) 0.0486(10) Uani 1 1 d . . . . .
H3 H 0.1246 0.2434 0.2489 0.058 Uiso 1 1 calc R U . . .
C4 C 0.0549(2) 0.2698(4) 0.1611(2) 0.0446(10) Uani 1 1 d . . . . .
C5 C 0.0125(2) 0.3402(4) 0.1923(2) 0.0534(11) Uani 1 1 d . . . . .
H5 H 0.0234 0.3514 0.2394 0.064 Uiso 1 1 calc R U . . .
C6 C -0.0443(2) 0.3930(4) 0.1562(3) 0.0563(12) Uani 1 1 d . . . . .
H6 H -0.0722 0.4395 0.1781 0.068 Uiso 1 1 calc R U . . .
C7 C -0.0600(2) 0.3769(4) 0.0868(3) 0.0585(12) Uani 1 1 d . . . . .
H7 H -0.0986 0.4133 0.0616 0.070 Uiso 1 1 calc R U . . .
C8 C -0.0201(2) 0.3086(4) 0.0545(2) 0.0516(11) Uani 1 1 d . . . . .
H8 H -0.0320 0.2997 0.0073 0.062 Uiso 1 1 calc R U . . .
C9 C 0.03795(19) 0.2514(3) 0.0895(2) 0.0413(9) Uani 1 1 d . . . . .
C10 C 0.0895(2) -0.0265(3) -0.03084(19) 0.0422(9) Uani 1 1 d . . . . .
H10A H 0.0530 0.0273 -0.0443 0.051 Uiso 1 1 calc R U . . .
H10B H 0.0676 -0.0797 -0.0051 0.051 Uiso 1 1 calc R U . . .
C11 C 0.1151(2) -0.0730(4) -0.0926(2) 0.0463(10) Uani 1 1 d . . . . .
H11A H 0.1415 -0.1376 -0.0805 0.056 Uiso 1 1 calc R U . . .
H11B H 0.0735 -0.0883 -0.1273 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1692(2) 0.0098(4) -0.1826(2) 0.0488(11) Uani 1 1 d . . . . .
H12 H 0.1395 -0.0337 -0.2127 0.059 Uiso 1 1 calc R U . . .
C13 C 0.2173(2) 0.0784(4) -0.2111(2) 0.0518(12) Uani 1 1 d . . . . .
C14 C 0.2174(3) 0.0733(5) -0.2820(2) 0.0695(16) Uani 1 1 d . . . . .
H14 H 0.1855 0.0276 -0.3083 0.083 Uiso 1 1 calc R U . . .
C15 C 0.2634(4) 0.1343(6) -0.3132(3) 0.088(2) Uani 1 1 d . . . . .
H15 H 0.2634 0.1290 -0.3604 0.105 Uiso 1 1 calc R U . . .
C16 C 0.3092(3) 0.2023(6) -0.2763(3) 0.084(2) Uani 1 1 d . . . . .
H16 H 0.3400 0.2438 -0.2986 0.101 Uiso 1 1 calc R U . . .
C17 C 0.3112(3) 0.2118(5) -0.2060(3) 0.0675(15) Uani 1 1 d . . . . .
H17 H 0.3429 0.2595 -0.1814 0.081 Uiso 1 1 calc R U . . .
C18 C 0.2650(2) 0.1490(4) -0.1724(2) 0.0490(11) Uani 1 1 d . . . . .
C19 C 0.3552(3) -0.0800(4) -0.0107(3) 0.0586(12) Uani 1 1 d . . . . .
H19A H 0.3962 -0.1009 0.0232 0.070 Uiso 1 1 calc R U . . .
H19B H 0.3745 -0.0428 -0.0472 0.070 Uiso 1 1 calc R U . . .
C20 C 0.3131(3) -0.1741(4) -0.0389(2) 0.0558(12) Uani 1 1 d . . . . .
H20A H 0.2820 -0.1568 -0.0815 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3466 -0.2293 -0.0480 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2506(3) -0.3054(4) 0.0196(2) 0.0550(12) Uani 1 1 d . . . . .
H21 H 0.2698 -0.3541 -0.0081 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2044(3) -0.3427(4) 0.0665(3) 0.0594(13) Uani 1 1 d . . . . .
C23 C 0.1918(3) -0.4508(5) 0.0659(3) 0.088(2) Uani 1 1 d . . . . .
H23 H 0.2155 -0.4931 0.0374 0.105 Uiso 1 1 calc R U . . .
C24 C 0.1460(4) -0.4949(6) 0.1058(5) 0.108(3) Uani 1 1 d . . . . .
H24 H 0.1386 -0.5669 0.1050 0.130 Uiso 1 1 calc R U . . .
C25 C 0.1105(3) -0.4325(6) 0.1474(4) 0.101(3) Uani 1 1 d . . . . .
H25 H 0.0782 -0.4620 0.1744 0.122 Uiso 1 1 calc R U . . .
C26 C 0.1224(3) -0.3278(5) 0.1493(3) 0.0745(17) Uani 1 1 d . . . . .
H26 H 0.0981 -0.2869 0.1780 0.089 Uiso 1 1 calc R U . . .
C27 C 0.1702(2) -0.2790(4) 0.1094(2) 0.0566(12) Uani 1 1 d . . . . .
C28 C 0.2606(3) 0.2865(4) 0.0328(3) 0.0606(13) Uani 1 1 d . . . . .
H28A H 0.2135 0.3219 0.0248 0.073 Uiso 1 1 calc R U . . .
H28B H 0.2891 0.3068 -0.0030 0.073 Uiso 1 1 calc R U . . .
C29 C 0.3010(3) 0.3157(4) 0.1021(3) 0.0670(14) Uani 1 1 d . . . . .
H29A H 0.3205 0.3860 0.1012 0.080 Uiso 1 1 calc R U . . .
H29B H 0.2682 0.3125 0.1366 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4240(2) 0.2671(4) 0.1464(2) 0.0588(12) Uani 1 1 d . . . . .
H30 H 0.4314 0.3375 0.1572 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4851(2) 0.1967(4) 0.1638(2) 0.0499(11) Uani 1 1 d . . . . .
C32 C 0.5525(2) 0.2404(4) 0.1923(2) 0.0609(13) Uani 1 1 d . . . . .
H32 H 0.5563 0.3124 0.1986 0.073 Uiso 1 1 calc R U . . .
C33 C 0.6124(2) 0.1793(5) 0.2108(2) 0.0629(14) Uani 1 1 d . . . . .
H33 H 0.6569 0.2093 0.2295 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6073(2) 0.0732(4) 0.2018(2) 0.0561(12) Uani 1 1 d . . . . .
H34 H 0.6483 0.0314 0.2149 0.067 Uiso 1 1 calc R U . . .
C35 C 0.5423(2) 0.0281(4) 0.1737(2) 0.0481(10) Uani 1 1 d . . . . .
H35 H 0.5397 -0.0440 0.1678 0.058 Uiso 1 1 calc R U . . .
C36 C 0.4797(2) 0.0894(4) 0.1537(2) 0.0447(10) Uani 1 1 d . . . . .
C37 C 0.0454(4) -0.0526(7) 0.1934(4) 0.118(3) Uani 1 1 d . . . . .
H37A H 0.0825 -0.0816 0.2275 0.177 Uiso 1 1 calc R U . . .
H37B H 0.0033 -0.0979 0.1874 0.177 Uiso 1 1 calc R U . . .
H37C H 0.0312 0.0150 0.2082 0.177 Uiso 1 1 calc R U . . .
C38 C 0.0970(5) 0.3071(8) -0.1048(4) 0.161(5) Uani 1 1 d . . . . .
H38A H 0.1411 0.3316 -0.1207 0.241 Uiso 1 1 calc R U . . .
H38B H 0.0800 0.3588 -0.0755 0.241 Uiso 1 1 calc R U . . .
H38C H 0.0598 0.2947 -0.1434 0.241 Uiso 1 1 calc R U . . .
C39 C 0.4580(3) 0.2045(9) -0.0290(4) 0.143(4) Uani 1 1 d . . . . .
H39A H 0.4583 0.2760 -0.0140 0.215 Uiso 1 1 calc R U . . .
H39B H 0.4614 0.2022 -0.0772 0.215 Uiso 1 1 calc R U . . .
H39C H 0.4992 0.1683 -0.0040 0.215 Uiso 1 1 calc R U . . .
O9 O 0.0739(2) -0.0425(4) 0.12956(18) 0.0807(11) Uani 1 1 d . . . . .
H1W H 0.1070 -0.0876 0.1284 0.121 Uiso 1 1 d R U . . .
O10 O 0.11171(19) 0.2160(3) -0.06893(18) 0.0720(10) Uani 1 1 d . . . . .
H2W H 0.0969 0.2180 -0.0304 0.108 Uiso 1 1 d R U . . .
O11 O 0.3965(2) 0.1593(4) -0.0175(3) 0.1087(16) Uani 1 1 d . . . . .
H3W H 0.3623 0.1667 -0.0505 0.163 Uiso 1 1 d R U . . .
O12 O 0.3589(3) -0.1472(4) 0.1478(2) 0.1007(14) Uani 1 1 d . . . . .
H4W H 0.3793 -0.2036 0.1392 0.151 Uiso 1 1 d R U . . .
H5W H 0.3852 -0.0971 0.1380 0.151 Uiso 1 1 d R U . . .
O13A O 0.3680(8) -0.4958(12) -0.0296(7) 0.200(5) Uiso 0.65 1 d . . P . .
O13B O 0.4084(14) -0.466(2) -0.0520(12) 0.180(9) Uiso 0.35 1 d . . P . .
S1A S 0.4053(2) 0.6071(3) 0.12737(19) 0.1156(10) Uiso 0.65 1 d D U P A -1
N5A N 0.5473(4) 0.6117(11) 0.1999(6) 0.161(4) Uiso 0.65 1 d D U P A -1
C40A C 0.4898(4) 0.6044(10) 0.1709(7) 0.141(3) Uiso 0.65 1 d D U P A -1
S1B S 0.5355(5) 0.5436(8) 0.1600(5) 0.161(3) Uiso 0.35 1 d D U P B -2
N5B N 0.4198(8) 0.6833(14) 0.1232(11) 0.143(5) Uiso 0.35 1 d D U P B -2
C40B C 0.4653(9) 0.6254(16) 0.1398(13) 0.152(4) Uiso 0.35 1 d D U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.916(3) . ?
Mn1 N1 1.934(3) . ?
Mn1 O3 1.957(2) . ?
Mn1 O1 1.986(3) . ?
Mn1 O9 2.466(4) . ?
Mn1 Mn3 3.1378(7) . ?
Mn1 Mn2 3.1634(7) . ?
Mn2 O4 1.898(3) . ?
Mn2 N2 1.943(3) . ?
Mn2 O3 1.957(3) . ?
Mn2 O8 1.964(3) . ?
Mn2 O10 2.373(3) . ?
Mn2 Mn4 3.1734(7) . ?
Mn3 O6 1.904(3) . ?
Mn3 N3 1.929(4) . ?
Mn3 O1 1.956(3) . ?
Mn3 O5 1.964(3) . ?
Mn3 O12 2.476(4) . ?
Mn3 O3 2.489(3) . ?
Mn3 Mn4 3.1352(7) . ?
Mn4 O7 1.895(3) . ?
Mn4 N4 1.943(4) . ?
Mn4 O5 1.949(3) . ?
Mn4 O8 1.949(3) . ?
Mn4 O11 2.383(5) . ?
Mn4 O1 2.480(3) . ?
O1 C1 1.440(5) . ?
O2 C9 1.315(5) . ?
O3 C10 1.440(4) . ?
O4 C18 1.323(5) . ?
O5 C19 1.430(5) . ?
O6 C27 1.309(6) . ?
O7 C36 1.335(5) . ?
O8 C28 1.437(5) . ?
N1 C3 1.282(5) . ?
N1 C2 1.477(5) . ?
N2 C12 1.296(5) . ?
N2 C11 1.472(5) . ?
N3 C21 1.300(6) . ?
N3 C20 1.487(6) . ?
N4 C30 1.275(5) . ?
N4 C29 1.485(6) . ?
C1 C2 1.526(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.441(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.404(6) . ?
C4 C9 1.433(6) . ?
C5 C6 1.371(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.384(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.369(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.407(6) . ?
C8 H8 0.9400 . ?
C10 C11 1.504(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.430(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.412(6) . ?
C13 C18 1.418(7) . ?
C14 C15 1.373(9) . ?
C14 H14 0.9400 . ?
C15 C16 1.362(9) . ?
C15 H15 0.9400 . ?
C16 C17 1.397(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.416(6) . ?
C17 H17 0.9400 . ?
C19 C20 1.511(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.437(7) . ?
C21 H21 0.9400 . ?
C22 C27 1.401(8) . ?
C22 C23 1.415(7) . ?
C23 C24 1.367(10) . ?
C23 H23 0.9400 . ?
C24 C25 1.387(11) . ?
C24 H24 0.9400 . ?
C25 C26 1.371(10) . ?
C25 H25 0.9400 . ?
C26 C27 1.417(7) . ?
C26 H26 0.9400 . ?
C28 C29 1.520(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 C31 1.456(6) . ?
C30 H30 0.9400 . ?
C31 C36 1.403(6) . ?
C31 C32 1.416(6) . ?
C32 C33 1.370(7) . ?
C32 H32 0.9400 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9400 . ?
C34 C35 1.384(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.414(6) . ?
C35 H35 0.9400 . ?
C37 O9 1.450(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 O10 1.383(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 O11 1.330(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
O9 H1W 0.8496 . ?
O10 H2W 0.8503 . ?
O11 H3W 0.8514 . ?
O12 H4W 0.8495 . ?
O12 H5W 0.8494 . ?
O13A O13B 1.00(2) . ?
S1A C40A 1.6808(10) . ?
N5A C40A 1.1413(10) . ?
S1B C40B 1.6806(10) . ?
N5B C40B 1.1407(10) . ?

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
_geom_angle_publ_flag
O2 Mn1 N1 94.33(13) . . ?
O2 Mn1 O3 94.64(11) . . ?
N1 Mn1 O3 171.00(13) . . ?
O2 Mn1 O1 170.58(13) . . ?
N1 Mn1 O1 83.80(13) . . ?
O3 Mn1 O1 87.47(11) . . ?
O2 Mn1 O9 97.58(13) . . ?
N1 Mn1 O9 91.30(15) . . ?
O3 Mn1 O9 86.73(12) . . ?
O1 Mn1 O9 91.70(13) . . ?
O2 Mn1 Mn3 146.95(8) . . ?
N1 Mn1 Mn3 118.52(11) . . ?
O3 Mn1 Mn3 52.48(8) . . ?
O1 Mn1 Mn3 36.92(8) . . ?
O9 Mn1 Mn3 79.30(10) . . ?
O2 Mn1 Mn2 88.57(8) . . ?
N1 Mn1 Mn2 145.12(12) . . ?
O3 Mn1 Mn2 36.09(8) . . ?
O1 Mn1 Mn2 87.75(8) . . ?
O9 Mn1 Mn2 122.81(10) . . ?
Mn3 Mn1 Mn2 66.977(17) . . ?
O4 Mn2 N2 94.02(14) . . ?
O4 Mn2 O3 173.58(13) . . ?
N2 Mn2 O3 83.52(12) . . ?
O4 Mn2 O8 93.92(13) . . ?
N2 Mn2 O8 171.64(13) . . ?
O3 Mn2 O8 88.30(11) . . ?
O4 Mn2 O10 97.20(13) . . ?
N2 Mn2 O10 92.09(14) . . ?
O3 Mn2 O10 88.84(12) . . ?
O8 Mn2 O10 89.49(12) . . ?
O4 Mn2 Mn1 147.48(10) . . ?
N2 Mn2 Mn1 118.24(10) . . ?
O3 Mn2 Mn1 36.09(7) . . ?
O8 Mn2 Mn1 54.09(9) . . ?
O10 Mn2 Mn1 78.76(9) . . ?
O4 Mn2 Mn4 90.13(9) . . ?
N2 Mn2 Mn4 141.71(10) . . ?
O3 Mn2 Mn4 88.17(7) . . ?
O8 Mn2 Mn4 35.66(8) . . ?
O10 Mn2 Mn4 125.13(10) . . ?
Mn1 Mn2 Mn4 67.579(17) . . ?
O6 Mn3 N3 94.32(15) . . ?
O6 Mn3 O1 94.49(13) . . ?
N3 Mn3 O1 169.98(13) . . ?
O6 Mn3 O5 173.89(12) . . ?
N3 Mn3 O5 84.13(13) . . ?
O1 Mn3 O5 87.59(11) . . ?
O6 Mn3 O12 97.98(14) . . ?
N3 Mn3 O12 87.31(15) . . ?
O1 Mn3 O12 86.73(14) . . ?
O5 Mn3 O12 87.86(13) . . ?
O6 Mn3 O3 95.64(11) . . ?
N3 Mn3 O3 109.25(12) . . ?
O1 Mn3 O3 74.59(9) . . ?
O5 Mn3 O3 79.36(10) . . ?
O12 Mn3 O3 157.66(13) . . ?
O6 Mn3 Mn4 146.49(10) . . ?
N3 Mn3 Mn4 118.46(11) . . ?
O1 Mn3 Mn4 52.28(8) . . ?
O5 Mn3 Mn4 36.59(8) . . ?
O12 Mn3 Mn4 78.15(12) . . ?
O3 Mn3 Mn4 80.70(6) . . ?
O6 Mn3 Mn1 87.98(10) . . ?
N3 Mn3 Mn1 147.70(10) . . ?
O1 Mn3 Mn1 37.60(7) . . ?
O5 Mn3 Mn1 90.20(8) . . ?
O12 Mn3 Mn1 124.32(12) . . ?
O3 Mn3 Mn1 38.59(6) . . ?
Mn4 Mn3 Mn1 68.362(18) . . ?
O7 Mn4 N4 92.90(14) . . ?
O7 Mn4 O5 95.30(12) . . ?
N4 Mn4 O5 170.42(14) . . ?
O7 Mn4 O8 174.27(13) . . ?
N4 Mn4 O8 84.24(12) . . ?
O5 Mn4 O8 88.01(11) . . ?
O7 Mn4 O11 96.89(15) . . ?
N4 Mn4 O11 88.65(18) . . ?
O5 Mn4 O11 85.46(15) . . ?
O8 Mn4 O11 88.02(14) . . ?
O7 Mn4 O1 97.81(11) . . ?
N4 Mn4 O1 109.33(14) . . ?
O5 Mn4 O1 74.46(10) . . ?
O8 Mn4 O1 78.55(10) . . ?
O11 Mn4 O1 156.06(13) . . ?
O7 Mn4 Mn3 91.42(9) . . ?
N4 Mn4 Mn3 147.90(12) . . ?
O5 Mn4 Mn3 36.92(8) . . ?
O8 Mn4 Mn3 88.42(8) . . ?
O11 Mn4 Mn3 122.36(13) . . ?
O1 Mn4 Mn3 38.60(6) . . ?
O7 Mn4 Mn2 148.18(10) . . ?
N4 Mn4 Mn2 117.99(10) . . ?
O5 Mn4 Mn2 53.28(8) . . ?
O8 Mn4 Mn2 35.98(8) . . ?
O11 Mn4 Mn2 77.65(10) . . ?
O1 Mn4 Mn2 79.89(6) . . ?
Mn3 Mn4 Mn2 66.886(16) . . ?
C1 O1 Mn3 123.6(3) . . ?
C1 O1 Mn1 108.9(2) . . ?
Mn3 O1 Mn1 105.48(12) . . ?
C1 O1 Mn4 123.0(2) . . ?
Mn3 O1 Mn4 89.13(10) . . ?
Mn1 O1 Mn4 103.63(11) . . ?
C9 O2 Mn1 126.3(2) . . ?
C10 O3 Mn2 109.4(2) . . ?
C10 O3 Mn1 125.4(2) . . ?
Mn2 O3 Mn1 107.82(12) . . ?
C10 O3 Mn3 119.7(2) . . ?
Mn2 O3 Mn3 102.21(10) . . ?
Mn1 O3 Mn3 88.93(9) . . ?
C18 O4 Mn2 126.6(3) . . ?
C19 O5 Mn4 124.3(2) . . ?
C19 O5 Mn3 110.0(3) . . ?
Mn4 O5 Mn3 106.49(12) . . ?
C27 O6 Mn3 126.0(3) . . ?
C36 O7 Mn4 125.0(3) . . ?
C28 O8 Mn4 110.7(2) . . ?
C28 O8 Mn2 124.7(3) . . ?
Mn4 O8 Mn2 108.35(13) . . ?
C3 N1 C2 121.7(3) . . ?
C3 N1 Mn1 125.1(3) . . ?
C2 N1 Mn1 113.2(3) . . ?
C12 N2 C11 122.0(4) . . ?
C12 N2 Mn2 125.0(3) . . ?
C11 N2 Mn2 112.8(2) . . ?
C21 N3 C20 122.0(4) . . ?
C21 N3 Mn3 124.8(3) . . ?
C20 N3 Mn3 112.9(3) . . ?
C30 N4 C29 121.4(4) . . ?
C30 N4 Mn4 125.3(3) . . ?
C29 N4 Mn4 112.4(3) . . ?
O1 C1 C2 106.9(4) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
N1 C2 C1 107.8(3) . . ?
N1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
N1 C3 C4 125.9(4) . . ?
N1 C3 H3 117.0 . . ?
C4 C3 H3 117.0 . . ?
C5 C4 C9 119.3(4) . . ?
C5 C4 C3 117.4(4) . . ?
C9 C4 C3 123.3(4) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.3(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
O2 C9 C8 119.6(4) . . ?
O2 C9 C4 123.8(3) . . ?
C8 C9 C4 116.7(4) . . ?
O3 C10 C11 107.0(3) . . ?
O3 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
O3 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N2 C11 C10 107.3(3) . . ?
N2 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
N2 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N2 C12 C13 125.1(4) . . ?
N2 C12 H12 117.5 . . ?
C13 C12 H12 117.5 . . ?
C14 C13 C18 118.8(5) . . ?
C14 C13 C12 117.1(5) . . ?
C18 C13 C12 124.1(4) . . ?
C15 C14 C13 120.9(6) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 121.5(5) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.3(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
O4 C18 C17 117.1(5) . . ?
O4 C18 C13 123.8(4) . . ?
C17 C18 C13 119.1(4) . . ?
O5 C19 C20 108.1(4) . . ?
O5 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
O5 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N3 C20 C19 107.4(4) . . ?
N3 C20 H20A 110.2 . . ?
C19 C20 H20A 110.2 . . ?
N3 C20 H20B 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
N3 C21 C22 124.5(5) . . ?
N3 C21 H21 117.7 . . ?
C22 C21 H21 117.7 . . ?
C27 C22 C23 119.8(5) . . ?
C27 C22 C21 124.2(4) . . ?
C23 C22 C21 116.0(6) . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 122.3(7) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
O6 C27 C22 124.6(4) . . ?
O6 C27 C26 118.5(5) . . ?
C22 C27 C26 116.9(5) . . ?
O8 C28 C29 107.8(4) . . ?
O8 C28 H28A 110.2 . . ?
C29 C28 H28A 110.2 . . ?
O8 C28 H28B 110.2 . . ?
C29 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N4 C29 C28 106.4(4) . . ?
N4 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
N4 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
N4 C30 C31 124.3(4) . . ?
N4 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C36 C31 C32 119.5(4) . . ?
C36 C31 C30 123.2(4) . . ?
C32 C31 C30 117.3(4) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.9(4) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.7(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
O7 C36 C31 124.1(4) . . ?
O7 C36 C35 117.5(4) . . ?
C31 C36 C35 118.4(4) . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O10 C38 H38A 109.5 . . ?
O10 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O10 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O11 C39 H39A 109.5 . . ?
O11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 O9 Mn1 128.2(5) . . ?
C37 O9 H1W 108.5 . . ?
Mn1 O9 H1W 92.3 . . ?
C38 O10 Mn2 137.2(4) . . ?
C38 O10 H2W 112.0 . . ?
Mn2 O10 H2W 101.6 . . ?
C39 O11 Mn4 139.5(5) . . ?
C39 O11 H3W 112.6 . . ?
Mn4 O11 H3W 104.7 . . ?
Mn3 O12 H4W 117.3 . . ?
Mn3 O12 H5W 97.5 . . ?
H4W O12 H5W 108.8 . . ?
N5A C40A S1A 174.0(11) . . ?
N5B C40B S1B 175.9(18) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Mn2 O4 C18 12.3(4) . . . . ?
O8 Mn2 O4 C18 -170.3(3) . . . . ?
O10 Mn2 O4 C18 -80.3(4) . . . . ?
Mn1 Mn2 O4 C18 -160.7(3) . . . . ?
Mn4 Mn2 O4 C18 154.2(3) . . . . ?
N4 Mn4 O7 C36 -23.8(3) . . . . ?
O5 Mn4 O7 C36 151.2(3) . . . . ?
O11 Mn4 O7 C36 65.2(4) . . . . ?
O1 Mn4 O7 C36 -133.8(3) . . . . ?
Mn3 Mn4 O7 C36 -172.0(3) . . . . ?
Mn2 Mn4 O7 C36 142.8(3) . . . . ?
Mn3 O1 C1 C2 -169.6(3) . . . . ?
Mn1 O1 C1 C2 -45.1(4) . . . . ?
Mn4 O1 C1 C2 76.2(4) . . . . ?
C3 N1 C2 C1 153.7(4) . . . . ?
Mn1 N1 C2 C1 -24.1(5) . . . . ?
O1 C1 C2 N1 44.6(5) . . . . ?
C2 N1 C3 C4 176.2(4) . . . . ?
Mn1 N1 C3 C4 -6.3(7) . . . . ?
N1 C3 C4 C5 -179.6(5) . . . . ?
N1 C3 C4 C9 -3.2(7) . . . . ?
C9 C4 C5 C6 -0.8(7) . . . . ?
C3 C4 C5 C6 175.7(4) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
Mn1 O2 C9 C8 -175.9(3) . . . . ?
Mn1 O2 C9 C4 6.2(6) . . . . ?
C7 C8 C9 O2 -179.6(4) . . . . ?
C7 C8 C9 C4 -1.5(7) . . . . ?
C5 C4 C9 O2 179.6(4) . . . . ?
C3 C4 C9 O2 3.3(7) . . . . ?
C5 C4 C9 C8 1.7(6) . . . . ?
C3 C4 C9 C8 -174.6(4) . . . . ?
Mn2 O3 C10 C11 45.5(4) . . . . ?
Mn1 O3 C10 C11 175.9(3) . . . . ?
Mn3 O3 C10 C11 -71.9(4) . . . . ?
C12 N2 C11 C10 -149.4(4) . . . . ?
Mn2 N2 C11 C10 25.8(4) . . . . ?
O3 C10 C11 N2 -45.6(4) . . . . ?
C11 N2 C12 C13 -177.1(4) . . . . ?
Mn2 N2 C12 C13 8.3(6) . . . . ?
N2 C12 C13 C14 178.5(4) . . . . ?
N2 C12 C13 C18 -0.4(7) . . . . ?
C18 C13 C14 C15 1.0(7) . . . . ?
C12 C13 C14 C15 -178.1(5) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 0.4(8) . . . . ?
Mn2 O4 C18 C17 172.9(3) . . . . ?
Mn2 O4 C18 C13 -8.7(6) . . . . ?
C16 C17 C18 O4 178.0(4) . . . . ?
C16 C17 C18 C13 -0.5(6) . . . . ?
C14 C13 C18 O4 -178.5(4) . . . . ?
C12 C13 C18 O4 0.4(7) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
C12 C13 C18 C17 178.8(4) . . . . ?
Mn4 O5 C19 C20 170.4(3) . . . . ?
Mn3 O5 C19 C20 42.5(4) . . . . ?
C21 N3 C20 C19 -149.5(4) . . . . ?
Mn3 N3 C20 C19 24.9(4) . . . . ?
O5 C19 C20 N3 -43.2(5) . . . . ?
C20 N3 C21 C22 -177.2(4) . . . . ?
Mn3 N3 C21 C22 9.1(6) . . . . ?
N3 C21 C22 C27 2.1(7) . . . . ?
N3 C21 C22 C23 179.5(4) . . . . ?
C27 C22 C23 C24 0.8(7) . . . . ?
C21 C22 C23 C24 -176.7(5) . . . . ?
C22 C23 C24 C25 0.6(9) . . . . ?
C23 C24 C25 C26 -1.2(10) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
Mn3 O6 C27 C22 -5.2(6) . . . . ?
Mn3 O6 C27 C26 174.7(3) . . . . ?
C23 C22 C27 O6 178.4(4) . . . . ?
C21 C22 C27 O6 -4.3(7) . . . . ?
C23 C22 C27 C26 -1.5(6) . . . . ?
C21 C22 C27 C26 175.7(4) . . . . ?
C25 C26 C27 O6 -179.0(5) . . . . ?
C25 C26 C27 C22 1.0(7) . . . . ?
Mn4 O8 C28 C29 -41.6(5) . . . . ?
Mn2 O8 C28 C29 -173.8(3) . . . . ?
C30 N4 C29 C28 140.4(5) . . . . ?
Mn4 N4 C29 C28 -29.5(5) . . . . ?
O8 C28 C29 N4 45.3(5) . . . . ?
C29 N4 C30 C31 179.3(5) . . . . ?
Mn4 N4 C30 C31 -12.2(7) . . . . ?
N4 C30 C31 C36 -3.6(8) . . . . ?
N4 C30 C31 C32 176.6(5) . . . . ?
C36 C31 C32 C33 -0.6(7) . . . . ?
C30 C31 C32 C33 179.2(5) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C32 C33 C34 C35 0.6(7) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
Mn4 O7 C36 C31 16.6(6) . . . . ?
Mn4 O7 C36 C35 -163.2(3) . . . . ?
C32 C31 C36 O7 -178.9(4) . . . . ?
C30 C31 C36 O7 1.4(7) . . . . ?
C32 C31 C36 C35 1.0(6) . . . . ?
C30 C31 C36 C35 -178.8(4) . . . . ?
C34 C35 C36 O7 179.3(4) . . . . ?
C34 C35 C36 C31 -0.6(6) . . . . ?

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
O9 H1W O6 0.85 1.83 2.679(5) 172.7 .
O10 H2W O2 0.85 1.86 2.689(4) 164.9 .
O11 H3W O4 0.85 1.89 2.716(5) 162.1 .
O12 H5W O7 0.85 1.92 2.734(6) 161.1 .

_refine_diff_density_max         1.343
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.084

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_sq
_database_code_depnum_ccdc_archive 'CCDC 1453204'
_audit_update_record             
;
2017-05-09 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_4_sq                
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..         38 %
RESPONSE: The crystals were rather small and we failed to obtain bigger samples of sufficient quality, so the mean signal intensity was rather low
;
_vrf_PLAT420_4_sq                
;
PROBLEM: D-H Without Acceptor       Ow2A   --  Hw2B   ...     Please Check
RESPONSE: H2WB atom participates the Ow2A - Hw2B... F4A' (0.5+x,2.5-y,z-0.5) H-bond with H...F' distance of 2.64 A
;
_vrf_PLAT084_4_sq                
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.29 Report
RESPONSE: The crystals were rather small and we failed to obtain bigger samples of sufficient quality, so the mean signal intensity was rather low
;
# Added during the CSD deposition process: Tuesday 09 May 2017 10:34 PM
# end Validation Reply Form

_audit_creation_date             2017-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 Cu3 Mn N4 O8, 4(H2 O), B F4'
_chemical_formula_sum            'C36 H44 B Cu3 F4 Mn N4 O12'
_chemical_formula_weight         1057.12
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.8093(9)
_cell_length_b                   13.6009(7)
_cell_length_c                   19.1235(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.479(5)
_cell_angle_gamma                90
_cell_volume                     4364.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6535
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.0860
_cell_measurement_theta_min      3.1560
_shelx_estimated_absorpt_T_max   0.714
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, 2014 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51481
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         32.711
_diffrn_reflns_theta_min         2.930
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1827
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   71.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438  -92.0000   74.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega   59.00  111.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438  179.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega   37.00   63.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438  -92.0000 -105.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00   70.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438  179.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   -1.00   65.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438   77.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438   77.0000 -120.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega  -36.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438    0.0000   60.0000 139

#__ type_ start__ end____ width___ exp.time_
  8 omega   -2.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7438   77.0000  120.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0286906000
_diffrn_orient_matrix_UB_12      0.0249977000
_diffrn_orient_matrix_UB_13      -0.0221443000
_diffrn_orient_matrix_UB_21      -0.0062963000
_diffrn_orient_matrix_UB_22      0.0340143000
_diffrn_orient_matrix_UB_23      0.0272408000
_diffrn_orient_matrix_UB_31      0.0304093000
_diffrn_orient_matrix_UB_32      0.0306333000
_diffrn_orient_matrix_UB_33      -0.0121527000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5567
_reflns_number_total             14779
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2014'
_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2014'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2014'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         14779
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.0778
_refine_ls_restrained_S_all      1.251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1275P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2870
_refine_special_details          
;The low quality and small size of the crystals cause a rather weak signal with small 
I/s(I) values of the reflections, up to the total absence of strong reflections in the area of 
higher angles (2*theta > 35-40 degrees). That makes the assignment of the metal types a troublesome question, 
since the atomic scattering factors of the Cu and Mn atoms are rather close. Thus the relative 
Cu/Mn content was determined from the elemental analysis, and the position of the Mn(1) cation 
was located on the basis of the refinement indicators and coordination features of the metal 
centres. It should be noted that the Mn(1) position cannot be determined undoubtedly in this 
case and it can be disordered among all positions of the metal centres. Assuming the Mn/Cu 
disorder over all four metal positions, one can obtain the R1 value of 0.0673 that is lower 
than the actual value of 0.0778. Disordering over any two sites gives the R1 value in the range 
of 0.070 - 0.073. However, the metal coordination features and the absence of strong high-angle 
reflections do not allow us to ensure the Cu/Mn disorder, and thus we have decided to maintain 
the non-mixed metal positions.
Also, several isolated electron density peaks were located during the refinement, whose were 
believed to be a highly disordered solvent molecule(s). Satisfactory results (R1 = 0.081) were 
obtained modelling the disordered C, N and O atoms, but very large displacement parameters for 
them were observed. SQUEEZE procedure implemented in PLATON indicated 4 solvent cavities of 
30 A³ each containing approximately 4 electrons. In the final refinement, this contribution was 
removed from the intensity data that produced better refinement results.
All three F atoms of BF4 anion were disordered around the B(1)-F(1) rotation axis over two sites 
with relative occupancies of 0.55/0.45. All B-F bonds were restrained to be approximately equal 
to within 0.01 A. Anisotropic thermal parameters of all atoms of the anion were restrained to be 
approximately equal to within 0.02 A². O4W molecule was disordered over two sites with relative 
occupancies of 0.60/0.40. All oxygen atoms of water molecules were restrained to be approximately 
isotropic to within 0.02 A². All occupancy factors were obtained by full-matrix refinement and 
fixed in the final refinement cycles., SQUEEZE
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 OW1-HW1A = OW1-HW1B
 0.85 with sigma of 0.005
 OW3-HW3A
 0.85 with sigma of 0.001
 OW3-HW3B
 0.85 with sigma of 0.001
 HW3A-HW3B
 1.5 with sigma of 0.005
 HW1A-O3
 1.95 with sigma of 0.005
 HW3A-O5
 1.85 with sigma of 0.005
 OW4A-HW3B_$1
 2.42 with sigma of 0.005
 HW4A-HW4B
 1.4 with sigma of 0.005
 OW4A-HW4A = OW4A-HW4B
 0.85 with sigma of 0.001
 HW4A-O7
 1.95 with sigma of 0.005
 HW1B-F1_$2
 2.15 with sigma of 0.005
 OW2A-HW2A = OW2A-HW2B
 0.85 with sigma of 0.005
 HW2A-HW2B
 1.4 with sigma of 0.005
 HW2A-O1
 1.95 with sigma of 0.005
 B1-F1 \\sim B1-F2A \\sim B1-F3A \\sim B1-F4A \\sim B1-F2B \\sim B1-F3B \\sim
B1-F4B
 with sigma of 0.01
 F1-F4A \\sim F2A-F3A \\sim F1-F2A \\sim F3A-F4A \\sim F1-F3A \\sim F2A-F4A
 with sigma of 0.02
 F1-F2B \\sim F3B-F4B \\sim F1-F3B \\sim F1-F4B \\sim F2B-F3B \\sim F2B-F4B
 with sigma of 0.02
3. Rigid bond restraints
 F1, F2A, F2B, F3A, F3B, F4A, F4B, B1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
F1 \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim F4A \\sim F4B \\sim B1: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
OW4A \\sim OW4B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 1.7A with sigma of 0.02
and sigma for terminal atoms of 0.04
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A)
\\sim Ueq, Uanis(F4A) \\sim Ueq, Uanis(F3B) \\sim Ueq, Uanis(F4B) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(OW4B) \\sim Ueq, Uanis(OW4A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(OW1) \\sim Ueq, Uanis(OW3) \\sim Ueq, Uanis(OW2A) \\sim Ueq, Uanis(OW4A)
\\sim Ueq, Uanis(OW4B) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
5. Others
 Fixed Sof: F2A(0.55) F2B(0.45) F3A(0.55) F3B(0.45) F4A(0.55) F4B(0.45)
 OW4A(0.6) HW4A(0.6) HW4B(0.6) OW4B(0.4) HW4C(0.4) HW4D(0.4)
6.a Riding coordinates:
 OW2A(HW2A,HW2B), OW4A(HW4A,HW4B), OW4B(HW4C,HW4D), OW3(HW3A,HW3B), OW1(HW1A,
 HW1B)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C17(H17A,H17B), C18(H18A,H18B), C26(H26A,H26B),
 C27(H27A,H27B), C35(H35A,H35B), C36(H36A,H36B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26234(5) 0.92008(5) 0.07065(4) 0.0604(2) Uani 1 1 d . . . . .
Cu2 Cu 0.22269(5) 1.07660(6) -0.06626(4) 0.0688(3) Uani 1 1 d . . . . .
Cu3 Cu 0.15262(5) 1.10664(5) 0.08275(4) 0.0624(2) Uani 1 1 d . . . . .
Mn1 Mn 0.35171(5) 1.12086(5) 0.05864(5) 0.0544(2) Uani 1 1 d . . . . .
O1 O 0.2883(3) 1.1242(4) -0.1336(2) 0.0860(14) Uani 1 1 d D . . . .
O2 O 0.1600(2) 1.0153(3) 0.00380(18) 0.0577(9) Uani 1 1 d . . . . .
O3 O 0.4360(3) 1.0725(3) 0.1182(2) 0.0781(13) Uani 1 1 d D . . . .
O4 O 0.2579(3) 1.1737(3) 0.0061(2) 0.0699(11) Uani 1 1 d . . . . .
O5 O 0.0719(2) 1.1850(3) 0.03916(19) 0.0694(11) Uani 1 1 d D . . . .
O6 O 0.2471(2) 1.0411(3) 0.12450(19) 0.0622(10) Uani 1 1 d . . . . .
O7 O 0.1873(2) 0.8454(3) 0.1181(2) 0.0687(11) Uani 1 1 d D . . . .
O8 O 0.3299(2) 0.9968(3) 0.0105(2) 0.0592(9) Uani 1 1 d . . . . .
OW2A O 0.4294(4) 1.1682(5) -0.0587(5) 0.201(4) Uani 1 1 d D U . . .
HW2A H 0.3816 1.1686 -0.0759 0.301 Uiso 1 1 d DR . . . .
HW2B H 0.4587 1.2129 -0.0800 0.301 Uiso 1 1 d DR . . . .
N1 N 0.1733(3) 0.9766(4) -0.1276(2) 0.0672(13) Uani 1 1 d . . . . .
N2 N 0.3646(3) 1.2553(4) 0.0914(3) 0.0830(17) Uani 1 1 d . . . . .
N3 N 0.1567(3) 1.1780(4) 0.1699(2) 0.0662(13) Uani 1 1 d . . . . .
N4 N 0.3010(3) 0.8092(3) 0.0187(2) 0.0560(11) Uani 1 1 d . . . . .
C1 C 0.2201(5) 1.0446(6) -0.2338(4) 0.083(2) Uani 1 1 d . U . . .
C2 C 0.2733(5) 1.1144(6) -0.2026(4) 0.088(2) Uani 1 1 d . U . . .
C3 C 0.3156(6) 1.1747(7) -0.2462(5) 0.116(3) Uani 1 1 d . U . . .
H3 H 0.3516 1.2206 -0.2271 0.139 Uiso 1 1 calc R . . . .
C4 C 0.3036(7) 1.1658(9) -0.3185(6) 0.135(4) Uani 1 1 d . U . . .
H4 H 0.3316 1.2076 -0.3467 0.162 Uiso 1 1 calc R . . . .
C5 C 0.2528(7) 1.0985(10) -0.3502(6) 0.140(4) Uani 1 1 d . U . . .
H5 H 0.2469 1.0949 -0.3988 0.168 Uiso 1 1 calc R . . . .
C6 C 0.2091(5) 1.0341(8) -0.3082(4) 0.109(3) Uani 1 1 d . U . . .
H6 H 0.1747 0.9870 -0.3283 0.130 Uiso 1 1 calc R . . . .
C7 C 0.1747(4) 0.9766(6) -0.1953(3) 0.0753(18) Uani 1 1 d . . . . .
H7 H 0.1444 0.9298 -0.2203 0.090 Uiso 1 1 calc R . . . .
C8 C 0.1256(4) 0.9067(5) -0.0907(3) 0.0694(17) Uani 1 1 d . . . . .
H8A H 0.1579 0.8511 -0.0746 0.083 Uiso 1 1 calc R . . . .
H8B H 0.0818 0.8826 -0.1214 0.083 Uiso 1 1 calc R . . . .
C9 C 0.0939(4) 0.9613(5) -0.0285(3) 0.0646(15) Uani 1 1 d . . . . .
H9A H 0.0514 1.0059 -0.0442 0.078 Uiso 1 1 calc R . . . .
H9B H 0.0731 0.9152 0.0045 0.078 Uiso 1 1 calc R . . . .
C10 C 0.4840(4) 1.2285(5) 0.1659(4) 0.0723(17) Uani 1 1 d . . . . .
C11 C 0.4874(4) 1.1257(5) 0.1575(3) 0.0639(15) Uani 1 1 d . . . . .
C12 C 0.5485(4) 1.0756(5) 0.1953(3) 0.0711(16) Uani 1 1 d . . . . .
H12 H 0.5519 1.0076 0.1914 0.085 Uiso 1 1 calc R . . . .
C13 C 0.6037(4) 1.1249(7) 0.2383(4) 0.088(2) Uani 1 1 d . . . . .
H13 H 0.6430 1.0895 0.2636 0.106 Uiso 1 1 calc R . . . .
C14 C 0.6017(5) 1.2230(8) 0.2444(5) 0.106(3) Uani 1 1 d . . . . .
H14 H 0.6404 1.2552 0.2728 0.128 Uiso 1 1 calc R . . . .
C15 C 0.5423(5) 1.2767(6) 0.2084(4) 0.094(2) Uani 1 1 d . . . . .
H15 H 0.5412 1.3448 0.2126 0.113 Uiso 1 1 calc R . . . .
C16 C 0.4231(5) 1.2865(5) 0.1322(4) 0.087(2) Uani 1 1 d . . . . .
H16 H 0.4255 1.3539 0.1403 0.104 Uiso 1 1 calc R . . . .
C17 C 0.3006(5) 1.3207(5) 0.0637(5) 0.105(3) Uani 1 1 d . . . . .
H17A H 0.3216 1.3859 0.0559 0.126 Uiso 1 1 calc R . . . .
H17B H 0.2593 1.3257 0.0968 0.126 Uiso 1 1 calc R . . . .
C18 C 0.2665(5) 1.2770(5) -0.0052(5) 0.099(3) Uani 1 1 d . . . . .
H18A H 0.2152 1.3064 -0.0186 0.119 Uiso 1 1 calc R . . . .
H18B H 0.3022 1.2889 -0.0423 0.119 Uiso 1 1 calc R . . . .
C19 C 0.0524(3) 1.2936(4) 0.1377(3) 0.0588(14) Uani 1 1 d . . . . .
C20 C 0.0385(3) 1.2627(4) 0.0663(3) 0.0588(14) Uani 1 1 d . . . . .
C21 C -0.0152(4) 1.3200(5) 0.0247(4) 0.0799(19) Uani 1 1 d . . . . .
H21 H -0.0273 1.3022 -0.0217 0.096 Uiso 1 1 calc R . . . .
C22 C -0.0507(4) 1.4029(6) 0.0514(5) 0.093(2) Uani 1 1 d . . . . .
H22 H -0.0840 1.4410 0.0218 0.112 Uiso 1 1 calc R . . . .
C23 C -0.0387(5) 1.4293(5) 0.1177(5) 0.092(2) Uani 1 1 d . . . . .
H23 H -0.0650 1.4838 0.1344 0.110 Uiso 1 1 calc R . . . .
C24 C 0.0120(4) 1.3769(5) 0.1615(4) 0.0766(18) Uani 1 1 d . . . . .
H24 H 0.0202 1.3963 0.2080 0.092 Uiso 1 1 calc R . . . .
C25 C 0.1107(4) 1.2490(5) 0.1842(3) 0.0660(15) Uani 1 1 d . . . . .
H25 H 0.1159 1.2739 0.2295 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2205(4) 1.1444(5) 0.2209(3) 0.082(2) Uani 1 1 d . . . . .
H26A H 0.2007 1.1416 0.2675 0.098 Uiso 1 1 calc R . . . .
H26B H 0.2650 1.1900 0.2219 0.098 Uiso 1 1 calc R . . . .
C27 C 0.2476(5) 1.0431(5) 0.1991(3) 0.082(2) Uani 1 1 d . . . . .
H27A H 0.3008 1.0299 0.2194 0.098 Uiso 1 1 calc R . . . .
H27B H 0.2118 0.9933 0.2155 0.098 Uiso 1 1 calc R . . . .
C28 C 0.2298(4) 0.6856(4) 0.0798(3) 0.0589(14) Uani 1 1 d . . . . .
C29 C 0.1817(3) 0.7489(4) 0.1174(3) 0.0562(13) Uani 1 1 d . . . . .
C30 C 0.1229(4) 0.7061(5) 0.1571(3) 0.0653(15) Uani 1 1 d . . . . .
H30 H 0.0887 0.7462 0.1808 0.078 Uiso 1 1 calc R . . . .
C31 C 0.1155(4) 0.6062(5) 0.1611(4) 0.0783(19) Uani 1 1 d . . . . .
H31 H 0.0774 0.5796 0.1888 0.094 Uiso 1 1 calc R . . . .
C32 C 0.1626(4) 0.5447(5) 0.1257(4) 0.0797(19) Uani 1 1 d . . . . .
H32 H 0.1560 0.4769 0.1280 0.096 Uiso 1 1 calc R . . . .
C33 C 0.2205(5) 0.5854(4) 0.0861(4) 0.0767(18) Uani 1 1 d . . . . .
H33 H 0.2541 0.5437 0.0631 0.092 Uiso 1 1 calc R . . . .
C34 C 0.2868(3) 0.7209(4) 0.0326(3) 0.0574(13) Uani 1 1 d . . . . .
H34 H 0.3161 0.6736 0.0102 0.069 Uiso 1 1 calc R . . . .
C35 C 0.3552(4) 0.8386(4) -0.0351(3) 0.0711(17) Uani 1 1 d . . . . .
H35A H 0.3258 0.8452 -0.0801 0.085 Uiso 1 1 calc R . . . .
H35B H 0.3962 0.7891 -0.0393 0.085 Uiso 1 1 calc R . . . .
C36 C 0.3927(4) 0.9357(4) -0.0136(4) 0.0688(16) Uani 1 1 d . . . . .
H36A H 0.4339 0.9260 0.0235 0.083 Uiso 1 1 calc R . . . .
H36B H 0.4166 0.9662 -0.0532 0.083 Uiso 1 1 calc R . . . .
F1 F 0.0655(5) 1.1780(4) 0.3508(4) 0.221(4) Uani 1 1 d D U . . .
F2A F 0.0419(11) 1.0311(8) 0.3844(7) 0.219(6) Uani 0.55 1 d D U P A 1
F2B F 0.0667(12) 1.0273(10) 0.3147(13) 0.242(8) Uani 0.45 1 d D U P A 2
F3A F 0.0272(12) 1.0606(13) 0.2728(7) 0.228(7) Uani 0.55 1 d D U P A 1
F3B F -0.0269(12) 1.1297(15) 0.2793(10) 0.228(8) Uani 0.45 1 d D U P A 2
F4A F -0.0564(7) 1.1229(13) 0.3464(11) 0.226(7) Uani 0.55 1 d D U P A 1
F4B F -0.0263(12) 1.0727(16) 0.3860(9) 0.231(8) Uani 0.45 1 d D U P A 2
B1 B 0.0197(6) 1.0996(6) 0.3356(5) 0.168(4) Uani 1 1 d D U . . .
OW4A O 0.0529(4) 0.9490(8) 0.1499(7) 0.122(4) Uani 0.6 1 d D U P B 3
HW4A H 0.0865 0.9021 0.1451 0.182 Uiso 0.6 1 d DR . P B 3
HW4B H 0.0736 0.9948 0.1756 0.182 Uiso 0.6 1 d DR . P B 3
OW4B O 0.0649(12) 0.9907(14) 0.1386(11) 0.111(6) Uani 0.4 1 d . U P C 4
HW4C H 0.0541 1.0130 0.1785 0.167 Uiso 0.4 1 d R . P C 4
HW4D H 0.1034 0.9502 0.1435 0.167 Uiso 0.4 1 d R . P C 4
OW3 O 0.1054(4) 1.1809(5) -0.0952(3) 0.151(3) Uani 1 1 d D U . . .
HW3A H 0.1088 1.1874 -0.0502 0.226 Uiso 1 1 d DR . . . .
HW3B H 0.0703 1.1317 -0.1126 0.226 Uiso 1 1 d DR . . . .
OW1 O 0.3843(4) 0.8870(3) 0.1583(3) 0.117(2) Uani 1 1 d D U . . .
HW1A H 0.4080 0.9411 0.1489 0.176 Uiso 1 1 d DR . . . .
HW1B H 0.4075 0.8328 0.1447 0.176 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Mn1 3.1319(10) . ?
Cu1 O6 1.967(4) . ?
Cu1 O7 1.894(4) . ?
Cu1 O8 1.965(4) . ?
Cu1 N4 1.940(4) . ?
Cu2 O1 1.862(5) . ?
Cu2 O2 1.942(4) . ?
Cu2 O4 1.977(4) . ?
Cu2 N1 1.948(5) . ?
Cu3 O2 1.965(3) . ?
Cu3 O5 1.880(4) . ?
Cu3 O6 1.949(4) . ?
Cu3 N3 1.926(5) . ?
Mn1 O3 1.882(4) . ?
Mn1 O4 1.955(4) . ?
Mn1 O6 2.475(4) . ?
Mn1 O8 1.947(4) . ?
Mn1 N2 1.940(5) . ?
O1 C2 1.335(9) . ?
O2 C9 1.440(6) . ?
O3 C11 1.325(7) . ?
O4 C18 1.431(7) . ?
O5 C20 1.318(7) . ?
O6 C27 1.427(7) . ?
O7 C29 1.315(7) . ?
O8 C36 1.441(7) . ?
OW2A HW2A 0.8504 . ?
OW2A HW2B 0.8959 . ?
N1 C7 1.296(7) . ?
N1 C8 1.454(8) . ?
N2 C16 1.289(8) . ?
N2 C17 1.470(9) . ?
N3 C25 1.277(7) . ?
N3 C26 1.479(7) . ?
N4 C34 1.256(7) . ?
N4 C35 1.469(7) . ?
C1 C2 1.412(12) . ?
C1 C6 1.432(10) . ?
C1 C7 1.431(10) . ?
C2 C3 1.394(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.423(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.409(9) . ?
C10 C15 1.398(9) . ?
C10 C16 1.417(10) . ?
C11 C12 1.396(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.341(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.434(8) . ?
C19 C24 1.410(8) . ?
C19 C25 1.419(8) . ?
C20 C21 1.402(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(10) . ?
C22 H22 0.9300 . ?
C22 C23 1.320(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.517(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.409(8) . ?
C28 C33 1.378(8) . ?
C28 C34 1.438(8) . ?
C29 C30 1.409(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(9) . ?
C31 H31 0.9300 . ?
C31 C32 1.359(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.384(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.509(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
F1 B1 1.336(7) . ?
F2A B1 1.354(8) . ?
F2B B1 1.338(8) . ?
F3A B1 1.327(8) . ?
F3B B1 1.356(8) . ?
F4A B1 1.345(8) . ?
F4B B1 1.322(8) . ?
OW4A HW4A 0.8613 . ?
OW4A HW4B 0.8536 . ?
OW4B HW4C 0.8505 . ?
OW4B HW4D 0.8509 . ?
OW3 HW3A 0.8652 . ?
OW3 HW3B 0.9388 . ?
OW1 HW1A 0.8610 . ?
OW1 HW1B 0.8812 . ?

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
_geom_angle_publ_flag
O6 Cu1 Mn1 52.19(13) . . ?
O7 Cu1 Mn1 147.09(13) . . ?
O7 Cu1 O6 94.97(17) . . ?
O7 Cu1 O8 172.28(17) . . ?
O7 Cu1 N4 94.70(18) . . ?
O8 Cu1 Mn1 36.61(10) . . ?
O8 Cu1 O6 87.74(16) . . ?
N4 Cu1 Mn1 117.59(14) . . ?
N4 Cu1 O6 167.78(19) . . ?
N4 Cu1 O8 83.63(17) . . ?
O1 Cu2 O2 174.55(19) . . ?
O1 Cu2 O4 95.0(2) . . ?
O1 Cu2 N1 94.3(2) . . ?
O2 Cu2 O4 87.44(17) . . ?
O2 Cu2 N1 83.47(18) . . ?
N1 Cu2 O4 170.4(2) . . ?
O5 Cu3 O2 95.45(16) . . ?
O5 Cu3 O6 171.46(19) . . ?
O5 Cu3 N3 94.87(18) . . ?
O6 Cu3 O2 86.44(16) . . ?
N3 Cu3 O2 169.37(19) . . ?
N3 Cu3 O6 83.73(18) . . ?
O3 Mn1 Cu1 89.87(12) . . ?
O3 Mn1 O4 173.7(2) . . ?
O3 Mn1 O6 94.06(16) . . ?
O3 Mn1 O8 95.57(17) . . ?
O3 Mn1 N2 93.9(2) . . ?
O4 Mn1 Cu1 88.98(12) . . ?
O4 Mn1 O6 81.16(16) . . ?
O6 Mn1 Cu1 38.89(9) . . ?
O8 Mn1 Cu1 37.01(11) . . ?
O8 Mn1 O4 87.26(16) . . ?
O8 Mn1 O6 75.02(14) . . ?
N2 Mn1 Cu1 147.43(19) . . ?
N2 Mn1 O4 83.7(2) . . ?
N2 Mn1 O6 108.5(2) . . ?
N2 Mn1 O8 169.6(2) . . ?
C2 O1 Cu2 124.4(5) . . ?
Cu2 O2 Cu3 108.72(18) . . ?
C9 O2 Cu2 111.1(3) . . ?
C9 O2 Cu3 124.7(3) . . ?
C11 O3 Mn1 126.4(4) . . ?
Mn1 O4 Cu2 108.19(18) . . ?
C18 O4 Cu2 125.3(4) . . ?
C18 O4 Mn1 110.7(4) . . ?
C20 O5 Cu3 126.4(3) . . ?
Cu1 O6 Mn1 88.92(15) . . ?
Cu3 O6 Cu1 107.28(17) . . ?
Cu3 O6 Mn1 100.22(16) . . ?
C27 O6 Cu1 123.2(4) . . ?
C27 O6 Cu3 110.8(4) . . ?
C27 O6 Mn1 122.7(4) . . ?
C29 O7 Cu1 125.4(4) . . ?
Mn1 O8 Cu1 106.38(18) . . ?
C36 O8 Cu1 110.0(3) . . ?
C36 O8 Mn1 122.0(3) . . ?
HW2A OW2A HW2B 110.7 . . ?
C7 N1 Cu2 124.6(5) . . ?
C7 N1 C8 122.0(5) . . ?
C8 N1 Cu2 113.1(3) . . ?
C16 N2 Mn1 124.9(5) . . ?
C16 N2 C17 122.2(6) . . ?
C17 N2 Mn1 112.9(4) . . ?
C25 N3 Cu3 125.2(4) . . ?
C25 N3 C26 121.1(5) . . ?
C26 N3 Cu3 113.7(4) . . ?
C34 N4 Cu1 124.1(4) . . ?
C34 N4 C35 122.9(5) . . ?
C35 N4 Cu1 112.8(3) . . ?
C2 C1 C6 121.9(8) . . ?
C2 C1 C7 124.2(6) . . ?
C7 C1 C6 114.0(8) . . ?
O1 C2 C1 124.1(6) . . ?
O1 C2 C3 117.4(9) . . ?
C3 C2 C1 118.4(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(11) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.2(10) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(10) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 121.3 . . ?
C5 C6 C1 117.4(10) . . ?
C5 C6 H6 121.3 . . ?
N1 C7 C1 123.9(7) . . ?
N1 C7 H7 118.1 . . ?
C1 C7 H7 118.1 . . ?
N1 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
N1 C8 C9 106.8(5) . . ?
H8A C8 H8B 108.6 . . ?
C9 C8 H8A 110.4 . . ?
C9 C8 H8B 110.4 . . ?
O2 C9 C8 106.6(5) . . ?
O2 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
C8 C9 H9A 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C16 122.3(6) . . ?
C15 C10 C11 120.0(7) . . ?
C15 C10 C16 117.7(7) . . ?
O3 C11 C10 125.2(6) . . ?
O3 C11 C12 117.5(6) . . ?
C12 C11 C10 117.3(6) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(7) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(8) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(7) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
N2 C16 C10 126.5(6) . . ?
N2 C16 H16 116.7 . . ?
C10 C16 H16 116.7 . . ?
N2 C17 H17A 110.2 . . ?
N2 C17 H17B 110.2 . . ?
N2 C17 C18 107.7(6) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
O4 C18 C17 106.7(6) . . ?
O4 C18 H18A 110.4 . . ?
O4 C18 H18B 110.4 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C24 C19 C20 119.3(6) . . ?
C24 C19 C25 118.0(5) . . ?
C25 C19 C20 122.6(5) . . ?
O5 C20 C19 124.1(5) . . ?
O5 C20 C21 119.9(5) . . ?
C21 C20 C19 116.0(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(7) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(7) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(7) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.2(7) . . ?
C23 C24 H24 119.4 . . ?
N3 C25 C19 126.4(5) . . ?
N3 C25 H25 116.8 . . ?
C19 C25 H25 116.8 . . ?
N3 C26 H26A 110.0 . . ?
N3 C26 H26B 110.0 . . ?
N3 C26 C27 108.5(5) . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
O6 C27 C26 108.0(5) . . ?
O6 C27 H27A 110.1 . . ?
O6 C27 H27B 110.1 . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C29 C28 C34 122.8(5) . . ?
C33 C28 C29 119.2(6) . . ?
C33 C28 C34 118.0(6) . . ?
O7 C29 C28 124.9(5) . . ?
O7 C29 C30 117.3(5) . . ?
C28 C29 C30 117.8(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.8(7) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.5(7) . . ?
C33 C32 H32 120.8 . . ?
C28 C33 C32 122.1(7) . . ?
C28 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
N4 C34 C28 126.5(5) . . ?
N4 C34 H34 116.8 . . ?
C28 C34 H34 116.8 . . ?
N4 C35 H35A 110.0 . . ?
N4 C35 H35B 110.0 . . ?
N4 C35 C36 108.4(5) . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
O8 C36 C35 106.8(5) . . ?
O8 C36 H36A 110.4 . . ?
O8 C36 H36B 110.4 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
F1 B1 F2A 105.6(8) . . ?
F1 B1 F2B 108.0(9) . . ?
F1 B1 F3B 103.2(8) . . ?
F1 B1 F4A 108.6(8) . . ?
F2B B1 F3B 107.9(9) . . ?
F3A B1 F1 115.5(9) . . ?
F3A B1 F2A 108.1(8) . . ?
F3A B1 F4A 112.1(9) . . ?
F4A B1 F2A 106.4(9) . . ?
F4B B1 F1 114.7(9) . . ?
F4B B1 F2B 113.4(9) . . ?
F4B B1 F3B 109.0(9) . . ?
HW4A OW4A HW4B 110.7 . . ?
HW4C OW4B HW4D 109.5 . . ?
HW3A OW3 HW3B 115.3 . . ?
HW1A OW1 HW1B 115.8 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Mn1 O3 C11 -156.0(5) . . . . ?
Cu1 O6 C27 C26 -170.7(4) . . . . ?
Cu1 O7 C29 C28 -1.5(7) . . . . ?
Cu1 O7 C29 C30 178.8(4) . . . . ?
Cu1 O8 C36 C35 43.7(6) . . . . ?
Cu1 N4 C34 C28 11.6(8) . . . . ?
Cu1 N4 C35 C36 24.9(6) . . . . ?
Cu2 O1 C2 C1 -19.1(9) . . . . ?
Cu2 O1 C2 C3 163.6(5) . . . . ?
Cu2 O2 C9 C8 42.3(6) . . . . ?
Cu2 O4 C18 C17 -175.9(5) . . . . ?
Cu2 N1 C7 C1 7.1(9) . . . . ?
Cu2 N1 C8 C9 29.5(6) . . . . ?
Cu3 O2 C9 C8 175.6(4) . . . . ?
Cu3 O5 C20 C19 -7.5(8) . . . . ?
Cu3 O5 C20 C21 173.3(4) . . . . ?
Cu3 O6 C27 C26 -41.8(7) . . . . ?
Cu3 N3 C25 C19 -5.1(10) . . . . ?
Cu3 N3 C26 C27 -17.8(8) . . . . ?
Mn1 Cu1 O7 C29 -160.2(3) . . . . ?
Mn1 O3 C11 C10 5.5(9) . . . . ?
Mn1 O3 C11 C12 -176.6(4) . . . . ?
Mn1 O4 C18 C17 -43.3(8) . . . . ?
Mn1 O6 C27 C26 76.2(6) . . . . ?
Mn1 O8 C36 C35 169.2(4) . . . . ?
Mn1 N2 C16 C10 -6.4(11) . . . . ?
Mn1 N2 C17 C18 -25.4(8) . . . . ?
O1 C2 C3 C4 178.4(7) . . . . ?
O2 Cu3 O5 C20 179.7(5) . . . . ?
O3 C11 C12 C13 -178.9(6) . . . . ?
O4 Cu2 O1 C2 -154.1(5) . . . . ?
O5 C20 C21 C22 -179.2(6) . . . . ?
O6 Cu1 O7 C29 -163.5(4) . . . . ?
O6 Mn1 O3 C11 -117.3(5) . . . . ?
O7 C29 C30 C31 -177.5(5) . . . . ?
O8 Mn1 O3 C11 167.4(5) . . . . ?
N1 Cu2 O1 C2 23.5(5) . . . . ?
N1 C8 C9 O2 -45.5(7) . . . . ?
N2 Mn1 O3 C11 -8.4(5) . . . . ?
N2 C17 C18 O4 43.8(9) . . . . ?
N3 Cu3 O5 C20 2.3(5) . . . . ?
N3 C26 C27 O6 37.9(9) . . . . ?
N4 Cu1 O7 C29 9.0(4) . . . . ?
N4 C35 C36 O8 -43.9(7) . . . . ?
C1 C2 C3 C4 1.0(11) . . . . ?
C2 C1 C6 C5 -1.2(11) . . . . ?
C2 C1 C7 N1 5.0(11) . . . . ?
C2 C3 C4 C5 -1.3(15) . . . . ?
C3 C4 C5 C6 0.3(17) . . . . ?
C4 C5 C6 C1 0.9(14) . . . . ?
C6 C1 C2 O1 -177.0(6) . . . . ?
C6 C1 C2 C3 0.3(11) . . . . ?
C6 C1 C7 N1 -176.8(6) . . . . ?
C7 N1 C8 C9 -143.5(6) . . . . ?
C7 C1 C2 O1 1.1(11) . . . . ?
C7 C1 C2 C3 178.4(6) . . . . ?
C7 C1 C6 C5 -179.5(8) . . . . ?
C8 N1 C7 C1 179.3(6) . . . . ?
C10 C11 C12 C13 -0.9(10) . . . . ?
C11 C10 C15 C14 -2.4(11) . . . . ?
C11 C10 C16 N2 0.4(12) . . . . ?
C11 C12 C13 C14 -1.3(11) . . . . ?
C12 C13 C14 C15 1.6(13) . . . . ?
C13 C14 C15 C10 0.2(13) . . . . ?
C15 C10 C11 O3 -179.5(6) . . . . ?
C15 C10 C11 C12 2.6(10) . . . . ?
C15 C10 C16 N2 -179.9(7) . . . . ?
C16 N2 C17 C18 153.6(8) . . . . ?
C16 C10 C11 O3 0.2(11) . . . . ?
C16 C10 C11 C12 -177.7(6) . . . . ?
C16 C10 C15 C14 177.9(7) . . . . ?
C17 N2 C16 C10 174.7(8) . . . . ?
C19 C20 C21 C22 1.5(10) . . . . ?
C20 C19 C24 C23 -1.2(10) . . . . ?
C20 C19 C25 N3 -0.3(10) . . . . ?
C20 C21 C22 C23 -3.2(13) . . . . ?
C21 C22 C23 C24 2.5(13) . . . . ?
C22 C23 C24 C19 -0.3(12) . . . . ?
C24 C19 C20 O5 -178.6(6) . . . . ?
C24 C19 C20 C21 0.6(9) . . . . ?
C24 C19 C25 N3 -174.7(6) . . . . ?
C25 N3 C26 C27 163.2(6) . . . . ?
C25 C19 C20 O5 7.0(9) . . . . ?
C25 C19 C20 C21 -173.8(6) . . . . ?
C25 C19 C24 C23 173.4(7) . . . . ?
C26 N3 C25 C19 173.9(6) . . . . ?
C28 C29 C30 C31 2.8(8) . . . . ?
C29 C28 C33 C32 3.2(9) . . . . ?
C29 C28 C34 N4 -0.2(9) . . . . ?
C29 C30 C31 C32 -2.0(9) . . . . ?
C30 C31 C32 C33 1.6(10) . . . . ?
C31 C32 C33 C28 -2.3(10) . . . . ?
C33 C28 C29 O7 176.9(5) . . . . ?
C33 C28 C29 C30 -3.3(8) . . . . ?
C33 C28 C34 N4 177.4(6) . . . . ?
C34 N4 C35 C36 -149.8(6) . . . . ?
C34 C28 C29 O7 -5.5(8) . . . . ?
C34 C28 C29 C30 174.3(5) . . . . ?
C34 C28 C33 C32 -174.5(6) . . . . ?
C35 N4 C34 C28 -174.3(5) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.428
1 1 0 1.927
2 1 0 2.853
3 3 0 5.791
-1 0 1 1.567
1 0 1 1.664
-1 1 1 2.167
0 1 1 1.838
1 1 1 2.239
6 1 1 7.594
-2 2 1 3.963
-1 2 1 3.381
-3 4 1 7.073
0 0 2 2.134
-4 1 2 5.402
-1 1 2 2.821
0 1 2 2.607
-7 2 2 9.176
0 2 2 3.679
1 3 2 5.156
0 2 3 4.387
4 3 3 7.495
-1 1 4 4.619
0 2 5 6.128
-1 1 6 6.628
0 2 9 10.108

_platon_squeeze_details          
;
TITL 4 in P2(1)/n
CELL   16.8093   13.6009   19.1235     90.00     93.48     90.00
SPGR P21/n
# Solvent Accessible Volume =       121
# Electrons Found in S.A.V. =        17
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.902 0.968 0.482 !       1.41 eA-3
Q102 0.973 0.945 0.031 !       1.02 eA-3
Q103 0.989 0.149 0.485 !       1.01 eA-3
Q104 0.437 0.405 0.408 !       1.00 eA-3
Q105 0.041 0.441 0.449 !       0.99 eA-3
C106 0.611 0.510 0.012 !       0.99 eA-3
Q107 0.173 0.642 0.404 !       0.94 eA-3
Q108 0.039 0.126 0.497 !       0.93 eA-3
Q109 0.255 0.808 0.436 !       0.92 eA-3
Q110 0.141 0.619 0.487 !       0.91 eA-3
Q111 0.940 0.140 0.495 !       0.86 eA-3
Q112 0.604 0.481 0.067 !       0.85 eA-3
Q113 0.645 0.750 0.203 !       0.85 eA-3
Q114 0.627 0.626 0.451 !       0.83 eA-3
Q115 0.125 0.593 0.437 !       0.79 eA-3
C116 0.999 0.897 0.481 !       0.78 eA-3
Q117 0.201 0.857 0.075 !       0.78 eA-3
Q118 0.499 0.235 0.018 !       0.78 eA-3
Q119 0.484 0.470 0.407 !       0.77 eA-3
C120 0.983 0.871 0.467 !       0.75 eA-3
Q121 0.750 0.076 0.186 !       0.75 eA-3
Q122 0.035 0.892 0.452 !       0.72 eA-3
Q123 0.059 0.078 0.455 !       0.71 eA-3
Q124 0.612 0.233 0.456 !       0.71 eA-3
Q125 0.655 0.454 0.406 !       0.71 eA-3
C126 0.483 0.654 0.970 !       0.71 eA-3
Q127 0.060 0.998 0.063 !       0.70 eA-3
Q128 0.676 0.734 0.079 !       0.70 eA-3
Q129 0.874 0.739 0.331 !       0.69 eA-3
Q130 0.949 0.096 0.112 !       0.69 eA-3
Q131 0.277 0.839 0.043 !       0.69 eA-3
Q132 0.031 1.002 0.484 !       0.69 eA-3
Q133 0.562 0.721 0.343 !       0.67 eA-3
Q134 0.474 0.643 0.049 !       0.67 eA-3
Q135 0.311 0.020 0.123 !       0.67 eA-3
Q136 0.611 0.186 0.018 !       0.67 eA-3
Q137 0.409 0.393 0.456 !       0.66 eA-3
Q138 0.278 0.468 0.374 !       0.66 eA-3
Q139 0.082 1.010 0.486 !       0.66 eA-3
Q140 0.796 0.804 0.077 !       0.66 eA-3
Q141 0.465 0.184 0.030 !       0.66 eA-3
Q142 0.124 0.870 0.091 !       0.66 eA-3
Q143 0.306 0.452 0.276 !       0.65 eA-3
Q144 0.420 0.984 0.034 !       0.65 eA-3
Q145 0.849 0.871 0.439 !       0.65 eA-3
Q146 0.393 0.766 0.409 !       0.65 eA-3
Q147 0.828 0.674 0.328 !       0.65 eA-3
Q148 0.947 0.941 0.485 !       0.64 eA-3
Q149 0.794 0.782 0.295 !       0.64 eA-3
Q150 0.935 0.316 0.487 !       0.64 eA-3
Q151 0.970 0.145 0.441 !       0.64 eA-3
Q152 0.951 0.171 0.470 !       0.64 eA-3
Q153 0.218 0.655 0.294 !       0.63 eA-3
C154 0.940 0.845 0.437 !       0.63 eA-3
Q155 0.869 0.254 0.405 !       0.63 eA-3
Q156 0.546 0.834 0.134 !       0.63 eA-3
Q157 0.127 0.079 0.017 !       0.63 eA-3
Q158 0.956 0.406 0.435 !       0.63 eA-3
Q159 0.105 0.355 0.425 !       0.63 eA-3
Q160 0.179 0.593 0.444 !       0.63 eA-3
Q161 0.499 0.872 0.032 !       0.63 eA-3
Q162 0.551 0.058 0.013 !       0.63 eA-3
Q163 0.576 0.655 0.044 !       0.62 eA-3
Q164 0.996 0.176 0.407 !       0.62 eA-3
Q165 0.840 0.094 0.422 !       0.62 eA-3
Q166 0.231 0.097 0.487 !       0.62 eA-3
Q167 0.474 0.422 0.325 !       0.62 eA-3
Q168 0.560 0.203 0.013 !       0.61 eA-3
Q169 0.670 0.108 0.078 !       0.61 eA-3
Q170 0.856 0.059 0.487 !       0.61 eA-3
C171 0.658 0.093 0.438 !       0.61 eA-3
Q172 0.451 0.627 0.423 !       0.61 eA-3
Q173 0.022 0.329 0.440 !       0.60 eA-3
Q174 0.700 0.357 0.447 !       0.60 eA-3
Q175 0.939 0.215 0.438 !       0.60 eA-3
Q176 0.021 0.478 0.483 !       0.60 eA-3
Q177 0.283 0.488 0.081 !       0.60 eA-3
Q178 0.233 0.028 0.284 !       0.59 eA-3
Q179 0.815 0.174 0.358 !       0.59 eA-3
Q180 0.924 0.154 0.131 !       0.59 eA-3
Q181 0.122 0.127 0.157 !       0.59 eA-3
Q182 0.730 0.718 0.407 !       0.59 eA-3
Q183 0.984 0.924 0.452 !       0.59 eA-3
Q184 0.972 0.936 0.402 !       0.59 eA-3
Q185 0.933 0.947 0.453 !       0.59 eA-3
C186 0.918 0.911 0.472 !       0.59 eA-3
Q187 0.307 1.001 0.345 !       0.59 eA-3
Q188 0.126 0.358 0.061 !       0.59 eA-3
Q189 0.957 0.203 0.017 !       0.59 eA-3
Q190 0.730 0.089 0.264 !       0.58 eA-3
Q191 0.756 0.157 0.213 !       0.58 eA-3
Q192 0.530 0.088 0.062 !       0.58 eA-3
Q193 0.300 0.294 0.504 !       0.58 eA-3
Q194 0.717 0.080 0.325 !       0.58 eA-3
Q195 0.127 0.661 0.417 !       0.58 eA-3
Q196 0.254 0.346 0.375 !       0.58 eA-3
Q197 0.940 0.730 0.155 !       0.58 eA-3
Q198 0.855 0.655 0.156 !       0.58 eA-3
Q199 0.358 0.533 0.407 !       0.58 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.073 0.085 0.535 30 4 ' '
2 0.573 0.415 0.035 30 4 ' '
3 0.427 0.585 0.965 30 4 ' '
4 0.927 0.915 0.465 30 4 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       ', Magnetic properties'
