# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1555658'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 Cr4 Mn2 N16 O49'
_chemical_formula_weight         1944.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3062 0.5595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3237 0.6541 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0053 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 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, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'

_cell_length_a                   18.80530(10)
_cell_length_b                   18.80530(10)
_cell_length_c                   43.3432(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13274.30(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    45(2)
_cell_measurement_reflns_used    45362
_cell_measurement_theta_min      1.4620
_cell_measurement_theta_max      25.6510

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             5880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_T_min  0.58988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      45(2)
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66910
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.2930
_diffrn_measurement_method       ?
_diffrn_reflns_number            137416
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.472
_diffrn_reflns_theta_max         23.766
_diffrn_reflns_theta_full        23.669
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8076
_reflns_number_gt                7646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlis PRO software program'
_computing_cell_refinement       'CrysAlis PRO software program'
_computing_data_reduction        'CrysAlis PRO software program'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (McRae, 2006)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8076
_refine_ls_number_parameters     371
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.1279
_refine_ls_wR_factor_ref         0.3537
_refine_ls_wR_factor_gt          0.3485
_refine_ls_goodness_of_fit_ref   1.744
_refine_ls_restrained_S_all      1.747
_refine_ls_shift/su_max          0.000
_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
Cr1 Cr 0.37686(11) 0.17104(10) 0.03793(4) 0.0631(6) Uani 1 1 d . . . . .
Cr2 Cr 0.18641(9) 0.34328(10) 0.11850(4) 0.0629(6) Uani 1 1 d . . . . .
Mn3 Mn 0.52916(10) 0.0000 0.0000 0.0560(6) Uani 1 2 d S T P . .
Mn1 Mn 0.51143(6) 0.48857(6) 0.0833 0.0544(6) Uani 1 2 d S T P . .
C1 C 0.2192(12) 0.1210(18) 0.0302(6) 0.142(9) Uani 1 1 d . . . . .
C2 C 0.2228(15) 0.0490(11) 0.0432(5) 0.123(7) Uani 1 1 d . . . . .
C3 C 0.4283(6) 0.3016(6) 0.0775(2) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.4720(6) 0.3384(5) 0.04539(18) 0.0523(18) Uani 1 1 d . . . . .
C5 C 0.3524(6) 0.4412(6) 0.1175(2) 0.059(2) Uani 1 1 d . . . . .
C6 C 0.3268(6) 0.4098(6) 0.0846(2) 0.058(2) Uani 1 1 d . . . . .
C7 C 0.0840(7) 0.1916(7) 0.0939(3) 0.082(3) Uani 1 1 d . . . . .
C8 C 0.1498(7) 0.1822(8) 0.1120(4) 0.088(4) Uani 1 1 d . . . . .
C9 C 0.6774(7) 0.1119(6) -0.0367(2) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.7193(6) 0.1061(6) -0.0068(2) 0.062(2) Uani 1 1 d . . . . .
C11 C 0.4400(6) 0.1007(6) 0.0005(2) 0.061(2) Uani 1 1 d . . . . .
C12 C 0.4849(7) 0.1133(7) 0.0319(2) 0.066(2) Uani 1 1 d . . . . .
O1 O 0.2823(6) 0.1770(7) 0.0240(3) 0.099(3) Uani 1 1 d . . . . .
O2 O 0.1453(10) 0.1096(17) 0.0199(7) 0.240(14) Uani 1 1 d . . . . .
O3 O 0.2946(7) 0.0633(6) 0.0512(2) 0.101(3) Uani 1 1 d . . . . .
O4 O 0.1673(10) -0.0312(11) 0.0429(7) 0.226(12) Uani 1 1 d . . . . .
O5 O 0.3820(5) 0.2253(4) 0.07774(17) 0.074(2) Uani 1 1 d . . . . .
O6 O 0.4429(5) 0.3481(4) 0.09811(15) 0.0708(19) Uani 1 1 d . . . . .
O7 O 0.4537(5) 0.2825(5) 0.02479(16) 0.0699(18) Uani 1 1 d . . . . .
O8 O 0.5146(5) 0.4136(5) 0.04325(17) 0.0690(18) Uani 1 1 d . . . . .
O9 O 0.4268(4) 0.4807(4) 0.12277(17) 0.0640(16) Uani 1 1 d . . . . .
O10 O 0.2965(5) 0.4220(5) 0.13598(17) 0.0690(18) Uani 1 1 d . . . . .
O11 O 0.3783(4) 0.4320(5) 0.06332(17) 0.0682(17) Uani 1 1 d . . . . .
O12 O 0.2484(4) 0.3655(5) 0.07972(16) 0.0671(17) Uani 1 1 d . . . . .
O13 O 0.0878(4) 0.2605(5) 0.0971(2) 0.079(2) Uani 1 1 d . . . . .
O14 O 0.0337(6) 0.1330(7) 0.0798(3) 0.109(3) Uani 1 1 d . . . . .
O15 O 0.2016(5) 0.2487(5) 0.12747(19) 0.0732(19) Uani 1 1 d . . . . .
O16 O 0.1492(6) 0.1201(6) 0.1135(3) 0.108(3) Uani 1 1 d . . . . .
O17 O 0.7283(4) 0.1557(4) -0.05764(16) 0.0630(16) Uani 1 1 d . . . . .
O18 O 0.6050(5) 0.0791(4) -0.03872(17) 0.0670(17) Uani 1 1 d . . . . .
O19 O 0.7948(4) 0.1327(5) -0.00797(18) 0.0730(19) Uani 1 1 d . . . . .
O20 O 0.6730(5) 0.0731(5) 0.01568(18) 0.0733(19) Uani 1 1 d . . . . .
O21 O 0.4585(5) 0.0672(5) -0.02046(16) 0.074(2) Uani 1 1 d . . . . .
O22 O 0.3902(5) 0.1263(5) -0.00134(17) 0.0678(17) Uani 1 1 d . . . . .
O23 O 0.5321(5) 0.0877(5) 0.03498(17) 0.0713(19) Uani 1 1 d . . . . .
O24 O 0.4653(6) 0.1493(5) 0.05192(16) 0.073(2) Uani 1 1 d . . . . .
O1W O 0.0284(5) 0.9716(5) 0.0833 0.122(6) Uani 1 2 d S T P . .
C1C C 0.0000 0.0210(13) 0.1667 0.121(3) Uani 1 2 d DS T P . .
H1C H 0.0000 -0.0295 0.1667 0.145 Uiso 1 2 calc R U P . .
N2C N 0.0533(9) 0.0826(9) 0.1833(4) 0.121(3) Uani 1 1 d D . . . .
H2C H 0.0914 0.0853 0.1959 0.145 Uiso 1 1 calc R U . . .
C3C C 0.0334(10) 0.1438(10) 0.1760(4) 0.121(3) Uani 1 1 d D . . . .
H3C H 0.0622 0.1991 0.1829 0.145 Uiso 1 1 calc R U . . .
C1A C 0.6438 0.2797 0.0768 0.200 Uiso 0.5 1 d . U P . .
H1A H 0.6244 0.2226 0.0790 0.240 Uiso 0.5 1 calc R U P . .
N2A N 0.5942 0.3166 0.0735 0.200 Uiso 0.5 1 d . U P . .
H2A H 0.5402 0.2906 0.0731 0.240 Uiso 0.5 1 calc R U P . .
C3A C 0.6471 0.4029 0.0710 0.200 Uiso 0.5 1 d . U P . .
H3A H 0.6304 0.4426 0.0686 0.240 Uiso 0.5 1 calc R U P . .
C4A C 0.7294 0.4193 0.0728 0.200 Uiso 0.5 1 d . U P . .
H4A H 0.7774 0.4719 0.0718 0.240 Uiso 0.5 1 calc R U P . .
N5A N 0.7273 0.3431 0.0764 0.200 Uiso 0.5 1 d . U P . .
H5A H 0.7703 0.3364 0.0781 0.240 Uiso 0.5 1 calc R U P . .
C1B C 0.3364 0.6014 0.0412 0.200 Uiso 1 1 d . U . . .
H1B H 0.3164 0.5439 0.0421 0.240 Uiso 1 1 calc R U . . .
N2B N 0.2877 0.6397 0.0406 0.200 Uiso 1 1 d . U . . .
H2B H 0.2337 0.6145 0.0410 0.240 Uiso 1 1 calc R U . . .
C3B C 0.3415 0.7260 0.0394 0.200 Uiso 1 1 d . U . . .
H3B H 0.3256 0.7666 0.0387 0.240 Uiso 1 1 calc R U . . .
C4B C 0.4235 0.7410 0.0392 0.200 Uiso 1 1 d . U . . .
H4B H 0.4719 0.7934 0.0384 0.240 Uiso 1 1 calc R U . . .
N5B N 0.4203 0.6640 0.0403 0.200 Uiso 1 1 d . U . . .
H5B H 0.4628 0.6564 0.0405 0.240 Uiso 1 1 calc R U . . .
C1D C 0.7367 0.1053 -0.1317 0.200 Uiso 1 1 d . U . . .
H1D H 0.7773 0.1118 -0.1463 0.240 Uiso 1 1 calc R U . . .
N2D N 0.6973 0.1529 -0.1302 0.200 Uiso 1 1 d . U . . .
H2D H 0.7062 0.1935 -0.1426 0.240 Uiso 1 1 calc R U . . .
C3D C 0.6414 0.1236 -0.1054 0.200 Uiso 1 1 d . U . . .
H3D H 0.6067 0.1442 -0.0990 0.240 Uiso 1 1 calc R U . . .
C4D C 0.6463 0.0579 -0.0915 0.200 Uiso 1 1 d . U . . .
H4D H 0.6154 0.0267 -0.0742 0.240 Uiso 1 1 calc R U . . .
N5D N 0.7052 0.0466 -0.1078 0.200 Uiso 1 1 d . U . . .
H5D H 0.7196 0.0096 -0.1037 0.240 Uiso 1 1 calc R U . . .
C1E C 0.4872 0.5910 -0.0185 0.200 Uiso 1 1 d . U . . .
H1E H 0.4722 0.5347 -0.0199 0.240 Uiso 1 1 calc R U . . .
N2E N 0.4355 0.6217 -0.0089 0.200 Uiso 1 1 d . U . . .
H2E H 0.3839 0.5920 -0.0032 0.240 Uiso 1 1 calc R U . . .
C3E C 0.4818 0.7089 -0.0102 0.200 Uiso 1 1 d . U . . .
H3E H 0.4624 0.7453 -0.0050 0.240 Uiso 1 1 calc R U . . .
C4E C 0.5621 0.7320 -0.0205 0.200 Uiso 1 1 d . U . . .
H4E H 0.6059 0.7865 -0.0235 0.240 Uiso 1 1 calc R U . . .
N5E N 0.5654 0.6591 -0.0257 0.200 Uiso 1 1 d . U . . .
H5E H 0.6085 0.6566 -0.0322 0.240 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
Cr1 O3 1.922(10) . ?
Cr1 O1 1.933(10) . ?
Cr1 O7 1.943(8) . ?
Cr1 O22 1.970(7) . ?
Cr1 O5 1.983(7) . ?
Cr1 O24 1.996(8) . ?
Cr2 O13 1.959(8) . ?
Cr2 O12 1.968(7) . ?
Cr2 O15 1.976(8) . ?
Cr2 O17 1.980(7) 6_565 ?
Cr2 O19 1.991(8) 6_565 ?
Cr2 O10 1.997(8) . ?
Mn3 O23 2.220(7) . ?
Mn3 O23 2.221(7) 8 ?
Mn3 O18 2.223(7) . ?
Mn3 O18 2.223(7) 8 ?
Mn3 O21 2.414(7) 8 ?
Mn3 O21 2.414(7) . ?
Mn3 O20 2.440(8) 8 ?
Mn3 O20 2.440(8) . ?
Mn1 O8 2.257(8) . ?
Mn1 O8 2.257(8) 7_665 ?
Mn1 O9 2.289(7) 7_665 ?
Mn1 O9 2.289(7) . ?
Mn1 O11 2.343(7) . ?
Mn1 O11 2.343(7) 7_665 ?
Mn1 O6 2.376(7) 7_665 ?
Mn1 O6 2.376(7) . ?
C1 O1 1.16(3) . ?
C1 O2 1.37(2) . ?
C1 C2 1.50(4) . ?
C2 O3 1.29(3) . ?
C2 O4 1.34(2) . ?
C3 O6 1.184(12) . ?
C3 O5 1.252(13) . ?
C3 C4 1.586(11) . ?
C4 O8 1.231(12) . ?
C4 O7 1.289(11) . ?
C5 O10 1.224(12) . ?
C5 O9 1.234(12) . ?
C5 C6 1.525(14) . ?
C6 O11 1.248(12) . ?
C6 O12 1.298(11) . ?
C7 O14 1.202(15) . ?
C7 O13 1.268(15) . ?
C7 C8 1.549(19) . ?
C8 O16 1.166(17) . ?
C8 O15 1.321(15) . ?
C9 O18 1.184(13) . ?
C9 O17 1.278(12) . ?
C9 C10 1.548(15) . ?
C10 O20 1.245(12) . ?
C10 O19 1.250(12) . ?
C11 O22 1.251(12) . ?
C11 O21 1.251(12) . ?
C11 C12 1.555(13) . ?
C12 O23 1.211(13) . ?
C12 O24 1.261(13) . ?
O17 Cr2 1.980(7) 2_654 ?
O19 Cr2 1.991(8) 2_654 ?
C1C N2C 1.307(15) . ?
C1C N2C 1.307(15) 12 ?
C1C H1C 0.9500 . ?
N2C C3C 1.412(18) . ?
N2C H2C 0.8800 . ?
C3C C3C 1.35(2) 12 ?
C3C H3C 0.9500 . ?
C1A N2A 1.4210 . ?
C1A N5A 1.4212 . ?
C1A H1A 0.9500 . ?
N2A C3A 1.4211 . ?
N2A H2A 0.8800 . ?
C3A C4A 1.4211 . ?
C3A H3A 0.9500 . ?
C4A N5A 1.4209 . ?
C4A H4A 0.9500 . ?
N5A H5A 0.8800 . ?
C1B N5B 1.4211 . ?
C1B N2B 1.4212 . ?
C1B H1B 0.9500 . ?
N2B C3B 1.4211 . ?
N2B H2B 0.8800 . ?
C3B C4B 1.4211 . ?
C3B H3B 0.9500 . ?
C4B N5B 1.4211 . ?
C4B H4B 0.9500 . ?
N5B H5B 0.8800 . ?
C1D N5D 1.4112 . ?
C1D N2D 1.4211 . ?
C1D H1D 0.9500 . ?
N2D C3D 1.4104 . ?
N2D H2D 0.8800 . ?
C3D C4D 1.4178 . ?
C3D H3D 0.9500 . ?
C4D N5D 1.4165 . ?
C4D H4D 0.9500 . ?
N5D H5D 0.8800 . ?
C1E N2E 1.4195 . ?
C1E N5E 1.4203 . ?
C1E H1E 0.9500 . ?
N2E C3E 1.4211 . ?
N2E H2E 0.8800 . ?
C3E C4E 1.4193 . ?
C3E H3E 0.9500 . ?
C4E N5E 1.4207 . ?
C4E H4E 0.9500 . ?
N5E H5E 0.8800 . ?

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
O3 Cr1 O1 82.9(6) . . ?
O3 Cr1 O7 175.6(5) . . ?
O1 Cr1 O7 93.2(5) . . ?
O3 Cr1 O22 91.0(4) . . ?
O1 Cr1 O22 94.1(4) . . ?
O7 Cr1 O22 91.3(3) . . ?
O3 Cr1 O5 95.0(4) . . ?
O1 Cr1 O5 93.0(4) . . ?
O7 Cr1 O5 83.2(3) . . ?
O22 Cr1 O5 171.2(4) . . ?
O3 Cr1 O24 90.4(5) . . ?
O1 Cr1 O24 172.6(4) . . ?
O7 Cr1 O24 93.6(4) . . ?
O22 Cr1 O24 83.0(3) . . ?
O5 Cr1 O24 90.6(3) . . ?
O13 Cr2 O12 89.4(3) . . ?
O13 Cr2 O15 83.3(3) . . ?
O12 Cr2 O15 91.3(3) . . ?
O13 Cr2 O17 89.9(3) . 6_565 ?
O12 Cr2 O17 91.8(3) . 6_565 ?
O15 Cr2 O17 172.5(3) . 6_565 ?
O13 Cr2 O19 96.9(4) . 6_565 ?
O12 Cr2 O19 171.9(3) . 6_565 ?
O15 Cr2 O19 94.6(3) . 6_565 ?
O17 Cr2 O19 83.1(3) 6_565 6_565 ?
O13 Cr2 O10 170.9(3) . . ?
O12 Cr2 O10 83.2(3) . . ?
O15 Cr2 O10 91.7(3) . . ?
O17 Cr2 O10 95.5(3) 6_565 . ?
O19 Cr2 O10 91.0(3) 6_565 . ?
O23 Mn3 O23 139.4(4) . 8 ?
O23 Mn3 O18 104.4(3) . . ?
O23 Mn3 O18 87.9(3) 8 . ?
O23 Mn3 O18 87.9(3) . 8 ?
O23 Mn3 O18 104.4(3) 8 8 ?
O18 Mn3 O18 144.2(4) . 8 ?
O23 Mn3 O21 76.1(3) . 8 ?
O23 Mn3 O21 71.2(2) 8 8 ?
O18 Mn3 O21 142.1(3) . 8 ?
O18 Mn3 O21 73.1(3) 8 8 ?
O23 Mn3 O21 71.2(2) . . ?
O23 Mn3 O21 76.1(3) 8 . ?
O18 Mn3 O21 73.1(3) . . ?
O18 Mn3 O21 142.1(3) 8 . ?
O21 Mn3 O21 71.4(4) 8 . ?
O23 Mn3 O20 142.3(3) . 8 ?
O23 Mn3 O20 77.4(3) 8 8 ?
O18 Mn3 O20 79.5(3) . 8 ?
O18 Mn3 O20 71.0(3) 8 8 ?
O21 Mn3 O20 123.6(3) 8 8 ?
O21 Mn3 O20 142.2(2) . 8 ?
O23 Mn3 O20 77.4(3) . . ?
O23 Mn3 O20 142.3(3) 8 . ?
O18 Mn3 O20 71.0(3) . . ?
O18 Mn3 O20 79.5(3) 8 . ?
O21 Mn3 O20 142.2(2) 8 . ?
O21 Mn3 O20 123.6(3) . . ?
O20 Mn3 O20 68.4(4) 8 . ?
O8 Mn1 O8 111.3(4) . 7_665 ?
O8 Mn1 O9 81.2(3) . 7_665 ?
O8 Mn1 O9 140.3(3) 7_665 7_665 ?
O8 Mn1 O9 140.3(3) . . ?
O8 Mn1 O9 81.2(3) 7_665 . ?
O9 Mn1 O9 113.8(4) 7_665 . ?
O8 Mn1 O11 77.7(3) . . ?
O8 Mn1 O11 144.4(3) 7_665 . ?
O9 Mn1 O11 73.9(3) 7_665 . ?
O9 Mn1 O11 72.3(2) . . ?
O8 Mn1 O11 144.4(3) . 7_665 ?
O8 Mn1 O11 77.7(3) 7_665 7_665 ?
O9 Mn1 O11 72.3(2) 7_665 7_665 ?
O9 Mn1 O11 73.8(3) . 7_665 ?
O11 Mn1 O11 115.6(4) . 7_665 ?
O8 Mn1 O6 76.2(3) . 7_665 ?
O8 Mn1 O6 71.5(3) 7_665 7_665 ?
O9 Mn1 O6 75.7(3) 7_665 7_665 ?
O9 Mn1 O6 141.7(3) . 7_665 ?
O11 Mn1 O6 142.4(2) . 7_665 ?
O11 Mn1 O6 74.5(3) 7_665 7_665 ?
O8 Mn1 O6 71.5(2) . . ?
O8 Mn1 O6 76.2(3) 7_665 . ?
O9 Mn1 O6 141.7(3) 7_665 . ?
O9 Mn1 O6 75.7(3) . . ?
O11 Mn1 O6 74.5(3) . . ?
O11 Mn1 O6 142.4(2) 7_665 . ?
O6 Mn1 O6 120.9(4) 7_665 . ?
O1 C1 O2 124(3) . . ?
O1 C1 C2 114.9(18) . . ?
O2 C1 C2 119(3) . . ?
O3 C2 O4 113(2) . . ?
O3 C2 C1 115.4(16) . . ?
O4 C2 C1 131(3) . . ?
O6 C3 O5 127.6(9) . . ?
O6 C3 C4 117.5(8) . . ?
O5 C3 C4 114.9(8) . . ?
O8 C4 O7 129.8(8) . . ?
O8 C4 C3 117.7(8) . . ?
O7 C4 C3 112.4(8) . . ?
O10 C5 O9 127.1(9) . . ?
O10 C5 C6 116.1(9) . . ?
O9 C5 C6 116.7(8) . . ?
O11 C6 O12 122.4(9) . . ?
O11 C6 C5 121.3(8) . . ?
O12 C6 C5 116.0(8) . . ?
O14 C7 O13 127.6(12) . . ?
O14 C7 C8 117.4(11) . . ?
O13 C7 C8 114.9(10) . . ?
O16 C8 O15 123.5(14) . . ?
O16 C8 C7 122.5(12) . . ?
O15 C8 C7 113.7(11) . . ?
O18 C9 O17 125.3(10) . . ?
O18 C9 C10 121.3(9) . . ?
O17 C9 C10 113.4(9) . . ?
O20 C10 O19 127.1(10) . . ?
O20 C10 C9 115.9(9) . . ?
O19 C10 C9 117.0(9) . . ?
O22 C11 O21 126.6(9) . . ?
O22 C11 C12 116.8(8) . . ?
O21 C11 C12 116.6(8) . . ?
O23 C12 O24 127.3(10) . . ?
O23 C12 C11 119.0(9) . . ?
O24 C12 C11 113.7(9) . . ?
C1 O1 Cr1 115.3(16) . . ?
C2 O3 Cr1 110.4(12) . . ?
C3 O5 Cr1 114.1(6) . . ?
C3 O6 Mn1 114.5(6) . . ?
C4 O7 Cr1 115.4(6) . . ?
C4 O8 Mn1 117.0(6) . . ?
C5 O9 Mn1 116.3(6) . . ?
C5 O10 Cr2 112.9(6) . . ?
C6 O11 Mn1 110.6(6) . . ?
C6 O12 Cr2 111.0(6) . . ?
C7 O13 Cr2 114.3(7) . . ?
C8 O15 Cr2 112.4(8) . . ?
C9 O17 Cr2 113.4(7) . 2_654 ?
C9 O18 Mn3 118.5(7) . . ?
C10 O19 Cr2 112.2(7) . 2_654 ?
C10 O20 Mn3 111.4(7) . . ?
C11 O21 Mn3 111.1(6) . . ?
C11 O22 Cr1 112.8(6) . . ?
C12 O23 Mn3 118.1(6) . . ?
C12 O24 Cr1 113.4(6) . . ?
N2C C1C N2C 120(2) . 12 ?
N2C C1C H1C 120.2 . . ?
N2C C1C H1C 120.2 12 . ?
C1C N2C C3C 101.5(13) . . ?
C1C N2C H2C 129.2 . . ?
C3C N2C H2C 129.2 . . ?
C3C C3C N2C 108.6(6) 12 . ?
C3C C3C H3C 125.7 12 . ?
N2C C3C H3C 125.7 . . ?
N2A C1A N5A 108.0 . . ?
N2A C1A H1A 126.0 . . ?
N5A C1A H1A 126.0 . . ?
C1A N2A C3A 108.0 . . ?
C1A N2A H2A 126.0 . . ?
C3A N2A H2A 126.0 . . ?
N2A C3A C4A 108.0 . . ?
N2A C3A H3A 126.0 . . ?
C4A C3A H3A 126.0 . . ?
N5A C4A C3A 108.0 . . ?
N5A C4A H4A 126.0 . . ?
C3A C4A H4A 126.0 . . ?
C4A N5A C1A 108.0 . . ?
C4A N5A H5A 126.0 . . ?
C1A N5A H5A 126.0 . . ?
N5B C1B N2B 108.0 . . ?
N5B C1B H1B 126.0 . . ?
N2B C1B H1B 126.0 . . ?
C3B N2B C1B 108.0 . . ?
C3B N2B H2B 126.0 . . ?
C1B N2B H2B 126.0 . . ?
N2B C3B C4B 108.0 . . ?
N2B C3B H3B 126.0 . . ?
C4B C3B H3B 126.0 . . ?
N5B C4B C3B 108.0 . . ?
N5B C4B H4B 126.0 . . ?
C3B C4B H4B 126.0 . . ?
C4B N5B C1B 108.0 . . ?
C4B N5B H5B 126.0 . . ?
C1B N5B H5B 126.0 . . ?
N5D C1D N2D 108.2 . . ?
N5D C1D H1D 125.9 . . ?
N2D C1D H1D 125.9 . . ?
C3D N2D C1D 108.1 . . ?
C3D N2D H2D 126.0 . . ?
C1D N2D H2D 126.0 . . ?
N2D C3D C4D 107.7 . . ?
N2D C3D H3D 126.2 . . ?
C4D C3D H3D 126.2 . . ?
N5D C4D C3D 108.4 . . ?
N5D C4D H4D 125.8 . . ?
C3D C4D H4D 125.8 . . ?
C1D N5D C4D 107.6 . . ?
C1D N5D H5D 126.2 . . ?
C4D N5D H5D 126.2 . . ?
N2E C1E N5E 107.9 . . ?
N2E C1E H1E 126.0 . . ?
N5E C1E H1E 126.0 . . ?
C1E N2E C3E 108.0 . . ?
C1E N2E H2E 126.0 . . ?
C3E N2E H2E 126.0 . . ?
C4E C3E N2E 108.0 . . ?
C4E C3E H3E 126.0 . . ?
N2E C3E H3E 126.0 . . ?
C3E C4E N5E 108.0 . . ?
C3E C4E H4E 126.0 . . ?
N5E C4E H4E 126.0 . . ?
C1E N5E C4E 108.1 . . ?
C1E N5E H5E 126.0 . . ?
C4E N5E H5E 126.0 . . ?

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
O1 C1 C2 O3 13(3) . . . . ?
O2 C1 C2 O3 177.1(19) . . . . ?
O1 C1 C2 O4 -153(3) . . . . ?
O2 C1 C2 O4 11(4) . . . . ?
O6 C3 C4 O8 -4.2(14) . . . . ?
O5 C3 C4 O8 175.9(10) . . . . ?
O6 C3 C4 O7 178.2(10) . . . . ?
O5 C3 C4 O7 -1.6(13) . . . . ?
O10 C5 C6 O11 173.2(10) . . . . ?
O9 C5 C6 O11 -9.2(14) . . . . ?
O10 C5 C6 O12 -0.3(13) . . . . ?
O9 C5 C6 O12 177.3(9) . . . . ?
O14 C7 C8 O16 -4(2) . . . . ?
O13 C7 C8 O16 172.8(15) . . . . ?
O14 C7 C8 O15 -178.5(14) . . . . ?
O13 C7 C8 O15 -1.7(18) . . . . ?
O18 C9 C10 O20 -7.9(14) . . . . ?
O17 C9 C10 O20 171.1(9) . . . . ?
O18 C9 C10 O19 170.3(10) . . . . ?
O17 C9 C10 O19 -10.7(13) . . . . ?
O22 C11 C12 O23 178.3(11) . . . . ?
O21 C11 C12 O23 -3.0(16) . . . . ?
O22 C11 C12 O24 -0.5(15) . . . . ?
O21 C11 C12 O24 178.2(10) . . . . ?
O2 C1 O1 Cr1 -173.3(17) . . . . ?
C2 C1 O1 Cr1 -10(2) . . . . ?
O4 C2 O3 Cr1 160.1(18) . . . . ?
C1 C2 O3 Cr1 -8(2) . . . . ?
O6 C3 O5 Cr1 -179.1(10) . . . . ?
C4 C3 O5 Cr1 0.7(11) . . . . ?
O5 C3 O6 Mn1 -167.4(9) . . . . ?
C4 C3 O6 Mn1 12.8(12) . . . . ?
O8 C4 O7 Cr1 -175.5(9) . . . . ?
C3 C4 O7 Cr1 1.7(10) . . . . ?
O7 C4 O8 Mn1 169.5(8) . . . . ?
C3 C4 O8 Mn1 -7.5(11) . . . . ?
O10 C5 O9 Mn1 171.7(9) . . . . ?
C6 C5 O9 Mn1 -5.6(11) . . . . ?
O9 C5 O10 Cr2 -170.9(9) . . . . ?
C6 C5 O10 Cr2 6.4(11) . . . . ?
O12 C6 O11 Mn1 -169.3(8) . . . . ?
C5 C6 O11 Mn1 17.6(11) . . . . ?
O11 C6 O12 Cr2 -179.4(8) . . . . ?
C5 C6 O12 Cr2 -6.0(11) . . . . ?
O14 C7 O13 Cr2 -174.0(14) . . . . ?
C8 C7 O13 Cr2 9.5(15) . . . . ?
O16 C8 O15 Cr2 178.7(14) . . . . ?
C7 C8 O15 Cr2 -6.9(14) . . . . ?
O18 C9 O17 Cr2 -171.3(8) . . . 2_654 ?
C10 C9 O17 Cr2 9.8(10) . . . 2_654 ?
O17 C9 O18 Mn3 176.4(7) . . . . ?
C10 C9 O18 Mn3 -4.7(12) . . . . ?
O20 C10 O19 Cr2 -176.4(9) . . . 2_654 ?
C9 C10 O19 Cr2 5.6(11) . . . 2_654 ?
O19 C10 O20 Mn3 -163.7(9) . . . . ?
C9 C10 O20 Mn3 14.3(11) . . . . ?
O22 C11 O21 Mn3 -165.2(9) . . . . ?
C12 C11 O21 Mn3 16.2(12) . . . . ?
O21 C11 O22 Cr1 177.8(9) . . . . ?
C12 C11 O22 Cr1 -3.6(12) . . . . ?
O24 C12 O23 Mn3 164.5(9) . . . . ?
C11 C12 O23 Mn3 -14.1(14) . . . . ?
O23 C12 O24 Cr1 -174.3(10) . . . . ?
C11 C12 O24 Cr1 4.3(12) . . . . ?
N2C C1C N2C C3C -1.6(11) 12 . . . ?
C1C N2C C3C C3C 4(3) . . . 12 ?
N5A C1A N2A C3A 0.0 . . . . ?
C1A N2A C3A C4A 0.0 . . . . ?
N2A C3A C4A N5A 0.0 . . . . ?
C3A C4A N5A C1A 0.0 . . . . ?
N2A C1A N5A C4A 0.0 . . . . ?
N5B C1B N2B C3B 0.0 . . . . ?
C1B N2B C3B C4B 0.0 . . . . ?
N2B C3B C4B N5B 0.0 . . . . ?
C3B C4B N5B C1B 0.0 . . . . ?
N2B C1B N5B C4B 0.0 . . . . ?
N5D C1D N2D C3D 0.0 . . . . ?
C1D N2D C3D C4D 0.0 . . . . ?
N2D C3D C4D N5D 0.0 . . . . ?
N2D C1D N5D C4D 0.0 . . . . ?
C3D C4D N5D C1D 0.0 . . . . ?
N5E C1E N2E C3E 0.0 . . . . ?
C1E N2E C3E C4E 0.0 . . . . ?
N2E C3E C4E N5E 0.0 . . . . ?
N2E C1E N5E C4E 0.0 . . . . ?
C3E C4E N5E C1E 0.0 . . . . ?

_refine_diff_density_max         2.650
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.248

_shelxl_version_number           2014-3




_exptl_crystal_preparation       ', Magnetic properties,Proton conductivity'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1555659'
_audit_update_record             
;
2017-06-12 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H42 Cr4 Mn2 N16 O49'
_chemical_formula_weight         1944.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3062 0.5595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3237 0.6541 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0053 '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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 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, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'

_cell_length_a                   18.80530(10)
_cell_length_b                   18.80530(10)
_cell_length_c                   43.3432(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13274.30(19)
_cell_formula_units_Z            6
_cell_measurement_temperature    45(2)
_cell_measurement_reflns_used    45362
_cell_measurement_theta_min      1.4620
_cell_measurement_theta_max      25.6510

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             5880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.718
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_T_min  0.58988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      45(2)
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66910
_diffrn_radiation_monochromator  synchrotron
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       ?
_diffrn_reflns_number            137416
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.472
_diffrn_reflns_theta_max         23.766
_diffrn_reflns_theta_full        23.669
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             8076
_reflns_number_gt                7646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       'CrysAlis PRO software program'
_computing_cell_refinement       'CrysAlis PRO software program'
_computing_data_reduction        'CrysAlis PRO software program'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (McRae, 2006)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

_refine_special_details          
'Refined as a 2-component inversion twin., SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1287P)²+4.2713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8076
_refine_ls_number_parameters     383
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1765
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.051
_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
Cr1 Cr 0.37660(6) 0.17090(6) 0.03795(2) 0.0656(3) Uani 1 1 d . . . . .
Cr2 Cr 0.18642(5) 0.34301(6) 0.11863(2) 0.0654(3) Uani 1 1 d . . . . .
Mn3 Mn 0.52896(5) 0.0000 0.0000 0.0582(3) Uani 1 2 d S T P . .
Mn1 Mn 0.51138(3) 0.48862(3) 0.0833 0.0564(3) Uani 1 2 d S T P . .
C1 C 0.2130(6) 0.1163(9) 0.0283(3) 0.149(5) Uani 1 1 d . . . . .
C2 C 0.2183(7) 0.0457(6) 0.0438(3) 0.129(4) Uani 1 1 d . . . . .
C3 C 0.4280(4) 0.3015(3) 0.07738(13) 0.0618(12) Uani 1 1 d . . . . .
C4 C 0.4710(3) 0.3377(3) 0.04561(12) 0.0572(11) Uani 1 1 d . . . . .
C5 C 0.3526(3) 0.4403(3) 0.11712(14) 0.0608(12) Uani 1 1 d . . . . .
C6 C 0.3275(3) 0.4111(3) 0.08400(14) 0.0639(13) Uani 1 1 d . . . . .
C7 C 0.0841(4) 0.1917(4) 0.09435(19) 0.0837(19) Uani 1 1 d . . . . .
C8 C 0.1507(4) 0.1843(4) 0.1127(2) 0.087(2) Uani 1 1 d . . . . .
C9 C 0.6785(4) 0.1131(3) -0.03663(13) 0.0622(12) Uani 1 1 d . . . . .
C10 C 0.7187(3) 0.1052(3) -0.00678(13) 0.0606(12) Uani 1 1 d . . . . .
C11 C 0.4419(3) 0.1023(3) 0.00003(13) 0.0617(12) Uani 1 1 d . . . . .
C12 C 0.4830(4) 0.1127(4) 0.03151(14) 0.0676(14) Uani 1 1 d . . . . .
O1 O 0.2827(3) 0.1783(3) 0.02322(14) 0.0959(15) Uani 1 1 d . . . . .
O2 O 0.1474(5) 0.1079(7) 0.0215(2) 0.185(4) Uani 1 1 d . . . . .
O3 O 0.2916(4) 0.0630(3) 0.05067(14) 0.1097(19) Uani 1 1 d . . . . .
O4 O 0.1590(5) -0.0203(5) 0.0495(2) 0.178(4) Uani 1 1 d . . . . .
O5 O 0.3815(3) 0.2251(2) 0.07758(9) 0.0738(11) Uani 1 1 d . . . . .
O6 O 0.4445(3) 0.3494(2) 0.09848(9) 0.0724(11) Uani 1 1 d . . . . .
O7 O 0.4559(3) 0.2844(3) 0.02492(9) 0.0683(10) Uani 1 1 d . . . . .
O8 O 0.5155(3) 0.4132(3) 0.04346(10) 0.0720(11) Uani 1 1 d . . . . .
O9 O 0.4274(2) 0.4820(2) 0.12252(10) 0.0691(10) Uani 1 1 d . . . . .
O10 O 0.2952(2) 0.4206(2) 0.13673(9) 0.0676(10) Uani 1 1 d . . . . .
O11 O 0.3785(2) 0.4316(3) 0.06393(9) 0.0708(10) Uani 1 1 d . . . . .
O12 O 0.2492(2) 0.3665(3) 0.07963(10) 0.0724(11) Uani 1 1 d . . . . .
O13 O 0.0872(2) 0.2596(3) 0.09754(12) 0.0814(12) Uani 1 1 d . . . . .
O14 O 0.0328(3) 0.1324(4) 0.07967(17) 0.115(2) Uani 1 1 d . . . . .
O15 O 0.2022(3) 0.2499(3) 0.12687(11) 0.0769(11) Uani 1 1 d . . . . .
O16 O 0.1493(3) 0.1186(3) 0.11318(18) 0.116(2) Uani 1 1 d . . . . .
O17 O 0.7287(3) 0.1566(2) -0.05714(10) 0.0677(10) Uani 1 1 d . . . . .
O18 O 0.6043(2) 0.0783(2) -0.03826(10) 0.0693(10) Uani 1 1 d . . . . .
O19 O 0.7946(2) 0.1320(2) -0.00832(10) 0.0710(10) Uani 1 1 d . . . . .
O20 O 0.6733(2) 0.0738(3) 0.01569(10) 0.0747(10) Uani 1 1 d . . . . .
O21 O 0.4581(3) 0.0674(3) -0.02054(10) 0.0756(11) Uani 1 1 d . . . . .
O22 O 0.3905(3) 0.1279(3) -0.00157(9) 0.0697(10) Uani 1 1 d . . . . .
O23 O 0.5328(3) 0.0876(3) 0.03476(10) 0.0720(11) Uani 1 1 d . . . . .
O24 O 0.4643(3) 0.1496(3) 0.05191(9) 0.0745(11) Uani 1 1 d . . . . .
O1W O 0.0270(3) 0.9730(3) 0.0833 0.123(3) Uani 1 2 d S T P . .
C1C C 0.0000 0.0237(5) 0.1667 0.109(4) Uani 1 2 d DS T P . .
H1C H 0.0000 -0.0268 0.1667 0.130 Uiso 1 2 calc R U P . .
N2C N 0.0498(5) 0.0868(7) 0.1841(2) 0.162(4) Uani 1 1 d D . . . .
H2C H 0.0866 0.0899 0.1974 0.194 Uiso 1 1 calc R U . . .
C3C C 0.0313(6) 0.1453(5) 0.1768(2) 0.128(4) Uani 1 1 d D . . . .
H3C H 0.0579 0.1997 0.1848 0.154 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
Cr1 O3 1.932(5) . ?
Cr1 O1 1.947(5) . ?
Cr1 O22 1.966(4) . ?
Cr1 O5 1.975(4) . ?
Cr1 O24 1.977(4) . ?
Cr1 O7 1.978(4) . ?
Cr2 O15 1.950(4) . ?
Cr2 O13 1.963(4) . ?
Cr2 O17 1.977(4) 6_565 ?
Cr2 O19 1.978(4) 6_565 ?
Cr2 O12 1.981(4) . ?
Cr2 O10 1.986(4) . ?
Mn3 O18 2.200(4) 8 ?
Mn3 O18 2.200(4) . ?
Mn3 O23 2.207(4) 8 ?
Mn3 O23 2.207(4) . ?
Mn3 O21 2.421(4) 8 ?
Mn3 O21 2.421(4) . ?
Mn3 O20 2.448(4) 8 ?
Mn3 O20 2.448(4) . ?
Mn1 O8 2.261(4) . ?
Mn1 O8 2.261(4) 7_665 ?
Mn1 O9 2.280(4) . ?
Mn1 O9 2.280(4) 7_665 ?
Mn1 O11 2.328(4) . ?
Mn1 O11 2.328(4) 7_665 ?
Mn1 O6 2.360(4) 7_665 ?
Mn1 O6 2.360(4) . ?
C1 O2 1.198(11) . ?
C1 O1 1.264(13) . ?
C1 C2 1.536(19) . ?
C2 O4 1.208(12) . ?
C2 O3 1.284(14) . ?
C3 O6 1.210(7) . ?
C3 O5 1.255(7) . ?
C3 C4 1.570(7) . ?
C4 O8 1.239(7) . ?
C4 O7 1.268(7) . ?
C5 O9 1.242(6) . ?
C5 O10 1.275(6) . ?
C5 C6 1.525(8) . ?
C6 O11 1.206(7) . ?
C6 O12 1.294(6) . ?
C7 O14 1.226(8) . ?
C7 O13 1.256(8) . ?
C7 C8 1.547(10) . ?
C8 O16 1.224(8) . ?
C8 O15 1.281(8) . ?
C9 O18 1.212(7) . ?
C9 O17 1.256(7) . ?
C9 C10 1.542(8) . ?
C10 O20 1.234(7) . ?
C10 O19 1.256(7) . ?
C11 O21 1.232(7) . ?
C11 O22 1.281(7) . ?
C11 C12 1.532(8) . ?
C12 O23 1.249(7) . ?
C12 O24 1.277(7) . ?
O17 Cr2 1.977(4) 2_654 ?
O19 Cr2 1.979(4) 2_654 ?
C1C N2C 1.320(10) . ?
C1C N2C 1.320(10) 12 ?
C1C H1C 0.9500 . ?
N2C C3C 1.347(12) . ?
N2C H2C 0.8800 . ?
C3C C3C 1.347(17) 12 ?
C3C H3C 0.9500 . ?

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
O3 Cr1 O1 82.3(3) . . ?
O3 Cr1 O22 91.5(2) . . ?
O1 Cr1 O22 93.2(2) . . ?
O3 Cr1 O5 95.4(2) . . ?
O1 Cr1 O5 93.3(2) . . ?
O22 Cr1 O5 171.1(2) . . ?
O3 Cr1 O24 92.0(3) . . ?
O1 Cr1 O24 173.4(2) . . ?
O22 Cr1 O24 83.55(16) . . ?
O5 Cr1 O24 90.58(18) . . ?
O3 Cr1 O7 174.8(3) . . ?
O1 Cr1 O7 92.9(2) . . ?
O22 Cr1 O7 90.65(17) . . ?
O5 Cr1 O7 82.91(15) . . ?
O24 Cr1 O7 92.9(2) . . ?
O15 Cr2 O13 82.98(19) . . ?
O15 Cr2 O17 173.24(18) . 6_565 ?
O13 Cr2 O17 90.71(19) . 6_565 ?
O15 Cr2 O19 95.72(18) . 6_565 ?
O13 Cr2 O19 95.92(19) . 6_565 ?
O17 Cr2 O19 82.47(16) 6_565 6_565 ?
O15 Cr2 O12 90.86(19) . . ?
O13 Cr2 O12 90.19(18) . . ?
O17 Cr2 O12 91.60(18) 6_565 . ?
O19 Cr2 O12 171.52(18) 6_565 . ?
O15 Cr2 O10 91.37(18) . . ?
O13 Cr2 O10 171.75(17) . . ?
O17 Cr2 O10 95.16(18) 6_565 . ?
O19 Cr2 O10 90.61(17) 6_565 . ?
O12 Cr2 O10 83.86(16) . . ?
O18 Mn3 O18 144.0(2) 8 . ?
O18 Mn3 O23 104.18(17) 8 8 ?
O18 Mn3 O23 88.01(16) . 8 ?
O18 Mn3 O23 88.01(16) 8 . ?
O18 Mn3 O23 104.18(17) . . ?
O23 Mn3 O23 140.2(2) 8 . ?
O18 Mn3 O21 73.19(15) 8 8 ?
O18 Mn3 O21 142.26(15) . 8 ?
O23 Mn3 O21 71.43(14) 8 8 ?
O23 Mn3 O21 76.44(16) . 8 ?
O18 Mn3 O21 142.26(15) 8 . ?
O18 Mn3 O21 73.19(15) . . ?
O23 Mn3 O21 76.43(16) 8 . ?
O23 Mn3 O21 71.44(14) . . ?
O21 Mn3 O21 71.4(2) 8 . ?
O18 Mn3 O20 70.72(14) 8 8 ?
O18 Mn3 O20 79.64(14) . 8 ?
O23 Mn3 O20 76.94(15) 8 8 ?
O23 Mn3 O20 142.02(15) . 8 ?
O21 Mn3 O20 123.38(16) 8 8 ?
O21 Mn3 O20 142.26(14) . 8 ?
O18 Mn3 O20 79.64(14) 8 . ?
O18 Mn3 O20 70.72(14) . . ?
O23 Mn3 O20 142.02(15) 8 . ?
O23 Mn3 O20 76.94(15) . . ?
O21 Mn3 O20 142.26(14) 8 . ?
O21 Mn3 O20 123.39(16) . . ?
O20 Mn3 O20 68.7(2) 8 . ?
O8 Mn1 O8 110.1(2) . 7_665 ?
O8 Mn1 O9 140.79(14) . . ?
O8 Mn1 O9 81.83(15) 7_665 . ?
O8 Mn1 O9 81.83(15) . 7_665 ?
O8 Mn1 O9 140.79(14) 7_665 7_665 ?
O9 Mn1 O9 112.9(2) . 7_665 ?
O8 Mn1 O11 78.47(15) . . ?
O8 Mn1 O11 143.83(14) 7_665 . ?
O9 Mn1 O11 71.89(14) . . ?
O9 Mn1 O11 74.01(15) 7_665 . ?
O8 Mn1 O11 143.83(14) . 7_665 ?
O8 Mn1 O11 78.47(15) 7_665 7_665 ?
O9 Mn1 O11 74.01(15) . 7_665 ?
O9 Mn1 O11 71.89(14) 7_665 7_665 ?
O11 Mn1 O11 115.9(2) . 7_665 ?
O8 Mn1 O6 75.25(16) . 7_665 ?
O8 Mn1 O6 71.55(14) 7_665 7_665 ?
O9 Mn1 O6 142.15(14) . 7_665 ?
O9 Mn1 O6 76.20(14) 7_665 7_665 ?
O11 Mn1 O6 142.53(13) . 7_665 ?
O11 Mn1 O6 74.65(16) 7_665 7_665 ?
O8 Mn1 O6 71.55(14) . . ?
O8 Mn1 O6 75.25(16) 7_665 . ?
O9 Mn1 O6 76.20(14) . . ?
O9 Mn1 O6 142.15(14) 7_665 . ?
O11 Mn1 O6 74.65(16) . . ?
O11 Mn1 O6 142.53(13) 7_665 . ?
O6 Mn1 O6 120.2(2) 7_665 . ?
O2 C1 O1 127.2(16) . . ?
O2 C1 C2 120.0(14) . . ?
O1 C1 C2 112.8(9) . . ?
O4 C2 O3 122.4(14) . . ?
O4 C2 C1 123.5(13) . . ?
O3 C2 C1 114.1(8) . . ?
O6 C3 O5 128.3(5) . . ?
O6 C3 C4 117.1(5) . . ?
O5 C3 C4 114.6(5) . . ?
O8 C4 O7 127.5(5) . . ?
O8 C4 C3 118.0(5) . . ?
O7 C4 C3 114.5(4) . . ?
O9 C5 O10 125.8(5) . . ?
O9 C5 C6 117.0(5) . . ?
O10 C5 C6 117.3(4) . . ?
O11 C6 O12 124.5(5) . . ?
O11 C6 C5 120.7(5) . . ?
O12 C6 C5 114.7(5) . . ?
O14 C7 O13 126.7(7) . . ?
O14 C7 C8 119.3(6) . . ?
O13 C7 C8 113.9(6) . . ?
O16 C8 O15 126.0(7) . . ?
O16 C8 C7 119.3(6) . . ?
O15 C8 C7 114.6(6) . . ?
O18 C9 O17 126.7(6) . . ?
O18 C9 C10 119.0(5) . . ?
O17 C9 C10 114.3(5) . . ?
O20 C10 O19 127.5(5) . . ?
O20 C10 C9 117.0(5) . . ?
O19 C10 C9 115.5(5) . . ?
O21 C11 O22 126.5(5) . . ?
O21 C11 C12 118.0(5) . . ?
O22 C11 C12 115.3(5) . . ?
O23 C12 O24 126.1(5) . . ?
O23 C12 C11 118.5(5) . . ?
O24 C12 C11 115.3(5) . . ?
C1 O1 Cr1 115.9(8) . . ?
C2 O3 Cr1 114.8(7) . . ?
C3 O5 Cr1 114.3(4) . . ?
C3 O6 Mn1 114.3(3) . . ?
C4 O7 Cr1 113.7(3) . . ?
C4 O8 Mn1 116.5(3) . . ?
C5 O9 Mn1 115.4(4) . . ?
C5 O10 Cr2 111.2(3) . . ?
C6 O11 Mn1 112.7(4) . . ?
C6 O12 Cr2 112.2(4) . . ?
C7 O13 Cr2 114.0(4) . . ?
C8 O15 Cr2 113.3(5) . . ?
C9 O17 Cr2 113.7(4) . 2_654 ?
C9 O18 Mn3 119.9(4) . . ?
C10 O19 Cr2 113.2(4) . 2_654 ?
C10 O20 Mn3 111.0(4) . . ?
C11 O21 Mn3 111.1(3) . . ?
C11 O22 Cr1 112.8(3) . . ?
C12 O23 Mn3 117.0(4) . . ?
C12 O24 Cr1 112.5(4) . . ?
N2C C1C N2C 114.0(12) . 12 ?
N2C C1C H1C 123.0 . . ?
N2C C1C H1C 123.0 12 . ?
C1C N2C C3C 104.2(8) . . ?
C1C N2C H2C 127.9 . . ?
C3C N2C H2C 127.9 . . ?
N2C C3C C3C 108.8(5) . 12 ?
N2C C3C H3C 125.6 . . ?
C3C C3C H3C 125.6 12 . ?

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
O2 C1 C2 O4 1(2) . . . . ?
O1 C1 C2 O4 -177.0(11) . . . . ?
O2 C1 C2 O3 -178.1(10) . . . . ?
O1 C1 C2 O3 3.9(15) . . . . ?
O6 C3 C4 O8 -4.0(8) . . . . ?
O5 C3 C4 O8 177.4(5) . . . . ?
O6 C3 C4 O7 175.4(5) . . . . ?
O5 C3 C4 O7 -3.2(7) . . . . ?
O9 C5 C6 O11 -3.7(8) . . . . ?
O10 C5 C6 O11 175.6(5) . . . . ?
O9 C5 C6 O12 178.7(5) . . . . ?
O10 C5 C6 O12 -2.1(8) . . . . ?
O14 C7 C8 O16 -2.8(13) . . . . ?
O13 C7 C8 O16 174.3(8) . . . . ?
O14 C7 C8 O15 179.0(7) . . . . ?
O13 C7 C8 O15 -4.0(10) . . . . ?
O18 C9 C10 O20 -10.4(8) . . . . ?
O17 C9 C10 O20 169.5(5) . . . . ?
O18 C9 C10 O19 169.6(5) . . . . ?
O17 C9 C10 O19 -10.5(7) . . . . ?
O21 C11 C12 O23 2.0(9) . . . . ?
O22 C11 C12 O23 178.8(5) . . . . ?
O21 C11 C12 O24 179.7(6) . . . . ?
O22 C11 C12 O24 -3.5(8) . . . . ?
O2 C1 O1 Cr1 179.2(10) . . . . ?
C2 C1 O1 Cr1 -2.9(12) . . . . ?
O4 C2 O3 Cr1 178.0(10) . . . . ?
C1 C2 O3 Cr1 -2.9(12) . . . . ?
O6 C3 O5 Cr1 -177.4(5) . . . . ?
C4 C3 O5 Cr1 0.9(6) . . . . ?
O5 C3 O6 Mn1 -167.1(5) . . . . ?
C4 C3 O6 Mn1 14.5(6) . . . . ?
O8 C4 O7 Cr1 -177.0(5) . . . . ?
C3 C4 O7 Cr1 3.6(6) . . . . ?
O7 C4 O8 Mn1 171.1(4) . . . . ?
C3 C4 O8 Mn1 -9.6(6) . . . . ?
O10 C5 O9 Mn1 171.4(4) . . . . ?
C6 C5 O9 Mn1 -9.4(7) . . . . ?
O9 C5 O10 Cr2 -173.4(5) . . . . ?
C6 C5 O10 Cr2 7.4(6) . . . . ?
O12 C6 O11 Mn1 -168.5(5) . . . . ?
C5 C6 O11 Mn1 14.0(7) . . . . ?
O11 C6 O12 Cr2 178.0(5) . . . . ?
C5 C6 O12 Cr2 -4.5(6) . . . . ?
O14 C7 O13 Cr2 -172.9(7) . . . . ?
C8 C7 O13 Cr2 10.3(8) . . . . ?
O16 C8 O15 Cr2 177.5(8) . . . . ?
C7 C8 O15 Cr2 -4.4(8) . . . . ?
O18 C9 O17 Cr2 -170.1(5) . . . 2_654 ?
C10 C9 O17 Cr2 9.9(6) . . . 2_654 ?
O17 C9 O18 Mn3 176.7(4) . . . . ?
C10 C9 O18 Mn3 -3.3(7) . . . . ?
O20 C10 O19 Cr2 -174.8(5) . . . 2_654 ?
C9 C10 O19 Cr2 5.2(6) . . . 2_654 ?
O19 C10 O20 Mn3 -163.7(5) . . . . ?
C9 C10 O20 Mn3 16.3(6) . . . . ?
O22 C11 O21 Mn3 -163.8(5) . . . . ?
C12 C11 O21 Mn3 12.5(7) . . . . ?
O21 C11 O22 Cr1 174.7(5) . . . . ?
C12 C11 O22 Cr1 -1.8(7) . . . . ?
O24 C12 O23 Mn3 165.1(5) . . . . ?
C11 C12 O23 Mn3 -17.5(7) . . . . ?
O23 C12 O24 Cr1 -175.7(5) . . . . ?
C11 C12 O24 Cr1 6.8(7) . . . . ?
N2C C1C N2C C3C -1.1(6) 12 . . . ?
C1C N2C C3C C3C 2.8(15) . . . 12 ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.071

_shelxl_version_number           2014-3



_exptl_crystal_preparation       ', Magnetic properties,Proton conductivity'
