# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_marijana-zeleni-oktaedar-abs
_database_code_depnum_ccdc_archive 'CCDC 1411900'
_audit_update_record             
;
2015-07-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_date             2010-09-28T13:15:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         '2(C3 Mn O6), C30 H24 Cu N6, 0.33(O3)'
_chemical_formula_sum            'C36 H24 Cu1 Mn2 N6 O13'
_chemical_formula_weight         921.88
_chemical_absolute_configuration ad

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 43 3 2'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'-y+3/4, x+1/4, z+3/4'
'y+1/4, x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-z+3/4, y+1/4, x+3/4'
'-z+1/4, -y+1/4, -x+1/4'
'z+3/4, -y+3/4, x+1/4'
'z+1/4, y+3/4, -x+3/4'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-x+1/4, -z+1/4, -y+1/4'
'-x+3/4, z+1/4, y+3/4'
'x+3/4, -z+3/4, y+1/4'
'x+1/4, z+3/4, -y+3/4'

_cell_length_a                   15.61240(10)
_cell_length_b                   15.61240(10)
_cell_length_c                   15.61240(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3805.48(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3883
_cell_measurement_theta_min      2.8280
_cell_measurement_theta_max      76.0696

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860.0
_exptl_absorpt_coefficient_mu    6.613
_exptl_absorpt_correction_T_min  0.39144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measurement_method       'CCD, ω scans'
_diffrn_reflns_number            6585
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.91
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_full        76.25
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_reflns_number_total             1330
_reflns_number_gt                1150
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1330
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1158
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(8)
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.3

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.965 0.589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.53 2.805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.031 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.049 0.032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
O2 O 0.13527(15) 0.51335(14) 0.83545(13) 0.0621(6) Uani 1 d . . .
C6 C 0.125 0.56103(19) 0.68897(19) 0.0545(9) Uani 1 d S . .
C7 C 0.125 0.49011(18) 0.75989(18) 0.0514(9) Uani 1 d S . .
O3 O 0.1512(8) 0.9012(8) 0.375 0.166 Uiso 0.33 d SP . .
Mn1 Mn 0.15078(3) 0.65078(3) 0.84922(3) 0.0571(3) Uani 1 d S . .
O1 O 0.14268(16) 0.63530(13) 0.71226(14) 0.0642(6) Uani 1 d . . .
Cu1 Cu 0.375 0.875 0.625 0.0440(3) Uani 1 d S . .
N1 N 0.37869(16) 0.86050(17) 0.49048(15) 0.0559(6) Uani 1 d . . .
C5 C 0.37715(19) 0.7787(2) 0.46189(19) 0.0552(7) Uani 1 d . . .
C1 C 0.3838(3) 0.9245(3) 0.4336(3) 0.0747(9) Uani 1 d . . .
H1 H 0.385 0.9806 0.4538 0.09 Uiso 1 calc R . .
C4 C 0.3794(2) 0.7605(3) 0.3749(2) 0.0750(10) Uani 1 d . . .
H4 H 0.3775 0.7043 0.3553 0.09 Uiso 1 calc R . .
C3 C 0.3847(3) 0.8287(4) 0.3179(3) 0.0929(14) Uani 1 d . . .
H3 H 0.3863 0.8182 0.2592 0.111 Uiso 1 calc R . .
C2 C 0.3874(3) 0.9112(3) 0.3477(3) 0.0910(12) Uani 1 d . . .
H2 H 0.3916 0.9571 0.3099 0.109 Uiso 1 calc R . .



#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
O2 C7 1.245(3) . ?
O2 Mn1 2.170(2) . ?
C6 O1 1.246(3) 21_566 ?
C6 O1 1.246(3) . ?
C6 C7 1.566(6) . ?
C7 O2 1.245(3) 21_566 ?
O3 O3 1.00(3) 15_465 ?
O3 O3 1.00(3) 12_655 ?
Mn1 O1 2.156(2) 18_656 ?
Mn1 O1 2.156(2) . ?
Mn1 O1 2.156(2) 11_466 ?
Mn1 O2 2.170(2) 18_656 ?
Mn1 O2 2.170(2) 11_466 ?
Cu1 N1 2.113(2) 22_554 ?
Cu1 N1 2.113(2) . ?
Cu1 N1 2.113(2) 8_666 ?
Cu1 N1 2.113(2) 18_656 ?
Cu1 N1 2.113(2) 11_466 ?
Cu1 N1 2.113(2) 15_465 ?
N1 C1 1.339(4) . ?
N1 C5 1.353(4) . ?
C5 C4 1.388(5) . ?
C5 C5 1.477(6) 22_554 ?
C1 C2 1.359(6) . ?
C1 H1 0.93 . ?
C4 C3 1.390(7) . ?
C4 H4 0.93 . ?
C3 C2 1.371(7) . ?
C3 H3 0.93 . ?
C2 H2 0.93 . ?

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
C7 O2 Mn1 113.4(2) . . ?
O1 C6 O1 126.3(4) 21_566 . ?
O1 C6 C7 116.8(2) 21_566 . ?
O1 C6 C7 116.8(2) . . ?
O2 C7 O2 124.7(4) 21_566 . ?
O2 C7 C6 117.65(19) 21_566 . ?
O2 C7 C6 117.65(19) . . ?
O3 O3 O3 60.000(2) 15_465 12_655 ?
O1 Mn1 O1 99.37(8) 18_656 . ?
O1 Mn1 O1 99.37(8) 18_656 11_466 ?
O1 Mn1 O1 99.37(8) . 11_466 ?
O1 Mn1 O2 77.55(8) 18_656 18_656 ?
O1 Mn1 O2 166.94(9) . 18_656 ?
O1 Mn1 O2 93.66(9) 11_466 18_656 ?
O1 Mn1 O2 93.66(9) 18_656 . ?
O1 Mn1 O2 77.55(8) . . ?
O1 Mn1 O2 166.94(9) 11_466 . ?
O2 Mn1 O2 89.92(9) 18_656 . ?
O1 Mn1 O2 166.94(9) 18_656 11_466 ?
O1 Mn1 O2 93.66(9) . 11_466 ?
O1 Mn1 O2 77.55(8) 11_466 11_466 ?
O2 Mn1 O2 89.92(9) 18_656 11_466 ?
O2 Mn1 O2 89.92(9) . 11_466 ?
C6 O1 Mn1 114.0(2) . . ?
N1 Cu1 N1 77.75(14) 22_554 . ?
N1 Cu1 N1 94.72(9) 22_554 8_666 ?
N1 Cu1 N1 169.10(15) . 8_666 ?
N1 Cu1 N1 93.76(14) 22_554 18_656 ?
N1 Cu1 N1 94.72(9) . 18_656 ?
N1 Cu1 N1 77.75(14) 8_666 18_656 ?
N1 Cu1 N1 169.10(15) 22_554 11_466 ?
N1 Cu1 N1 94.72(9) . 11_466 ?
N1 Cu1 N1 93.76(14) 8_666 11_466 ?
N1 Cu1 N1 94.72(9) 18_656 11_466 ?
N1 Cu1 N1 94.72(9) 22_554 15_465 ?
N1 Cu1 N1 93.76(14) . 15_465 ?
N1 Cu1 N1 94.72(9) 8_666 15_465 ?
N1 Cu1 N1 169.10(15) 18_656 15_465 ?
N1 Cu1 N1 77.75(14) 11_466 15_465 ?
C1 N1 C5 119.1(3) . . ?
C1 N1 Cu1 125.5(2) . . ?
C5 N1 Cu1 115.4(2) . . ?
N1 C5 C4 121.0(3) . . ?
N1 C5 C5 115.76(16) . 22_554 ?
C4 C5 C5 123.2(2) . 22_554 ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?

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
Mn1 O2 C7 O2 -179.91(17) . . . 21_566 ?
Mn1 O2 C7 C6 0.09(17) . . . . ?
O1 C6 C7 O2 6.01(17) 21_566 . . 21_566 ?
O1 C6 C7 O2 -173.99(17) . . . 21_566 ?
O1 C6 C7 O2 -173.99(17) 21_566 . . . ?
O1 C6 C7 O2 6.01(17) . . . . ?
C7 O2 Mn1 O1 -102.08(15) . . . 18_656 ?
C7 O2 Mn1 O1 -3.27(15) . . . . ?
C7 O2 Mn1 O1 74.4(4) . . . 11_466 ?
C7 O2 Mn1 O2 -179.59(16) . . . 18_656 ?
C7 O2 Mn1 O2 90.5(2) . . . 11_466 ?
O1 C6 O1 Mn1 171.38(18) 21_566 . . . ?
C7 C6 O1 Mn1 -8.62(18) . . . . ?
O1 Mn1 O1 C6 98.4(2) 18_656 . . . ?
O1 Mn1 O1 C6 -160.39(16) 11_466 . . . ?
O2 Mn1 O1 C6 23.2(5) 18_656 . . . ?
O2 Mn1 O1 C6 6.69(16) . . . . ?
O2 Mn1 O1 C6 -82.42(16) 11_466 . . . ?
N1 Cu1 N1 C1 -178.8(3) 22_554 . . . ?
N1 Cu1 N1 C1 -131.8(3) 8_666 . . . ?
N1 Cu1 N1 C1 -86.0(2) 18_656 . . . ?
N1 Cu1 N1 C1 9.1(3) 11_466 . . . ?
N1 Cu1 N1 C1 87.1(3) 15_465 . . . ?
N1 Cu1 N1 C5 -0.07(15) 22_554 . . . ?
N1 Cu1 N1 C5 46.9(2) 8_666 . . . ?
N1 Cu1 N1 C5 92.8(3) 18_656 . . . ?
N1 Cu1 N1 C5 -172.1(2) 11_466 . . . ?
N1 Cu1 N1 C5 -94.1(2) 15_465 . . . ?
C1 N1 C5 C4 -1.0(5) . . . . ?
Cu1 N1 C5 C4 -179.9(2) . . . . ?
C1 N1 C5 C5 179.0(3) . . . 22_554 ?
Cu1 N1 C5 C5 0.2(4) . . . 22_554 ?
C5 N1 C1 C2 0.1(6) . . . . ?
Cu1 N1 C1 C2 178.9(3) . . . . ?
N1 C5 C4 C3 1.0(5) . . . . ?
C5 C5 C4 C3 -179.1(4) 22_554 . . . ?
C5 C4 C3 C2 0.0(6) . . . . ?
N1 C1 C2 C3 0.8(6) . . . . ?
C4 C3 C2 C1 -0.8(6) . . . . ?

