# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1568972'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H86 Mn6 N12 O26 S2, 2(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C68 H98 Mn6 N12 O30 S2'
_chemical_formula_weight         1957.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 '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                   12.6140(10)
_cell_length_b                   13.1455(9)
_cell_length_c                   14.8732(10)
_cell_angle_alpha                70.674(6)
_cell_angle_beta                 76.151(6)
_cell_angle_gamma                66.098(7)
_cell_volume                     2111.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    5229
_cell_measurement_theta_min      4.350
_cell_measurement_theta_max      75.663

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    8.283
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   CRYSALISPRO

_exptl_special_details           
;
 CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_reflns_number            15435
_diffrn_reflns_av_unetI/netI     0.0917
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.172
_diffrn_reflns_theta_max         76.098
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8543
_reflns_number_gt                6689
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1304P)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       0.00031(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8543
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0733
_refine_ls_wR_factor_ref         0.2073
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Mn1 Mn -0.05469(6) 0.97545(5) 0.61411(5) 0.01928(18) Uani 1 1 d . . . . .
Mn2 Mn 0.07985(6) 0.69610(5) 0.67942(5) 0.02250(19) Uani 1 1 d . . . . .
Mn3 Mn -0.10012(6) 0.80620(5) 0.51906(5) 0.02149(19) Uani 1 1 d . . . . .
S1 S -0.44296(12) 1.18731(12) 0.94267(10) 0.0380(3) Uani 1 1 d . . . . .
O1 O -0.0319(3) 0.8263(2) 0.6093(2) 0.0208(6) Uani 1 1 d . . . . .
O2 O -0.0547(3) 1.1242(2) 0.6099(2) 0.0217(6) Uani 1 1 d . . . . .
O3 O 0.1261(3) 0.7888(2) 0.7236(2) 0.0276(7) Uani 1 1 d . . . . .
O4 O 0.1993(3) 0.5668(3) 0.7422(3) 0.0297(7) Uani 1 1 d . . . . .
O5 O -0.0081(3) 0.6462(3) 0.5417(2) 0.0264(7) Uani 1 1 d . . . . .
O6 O -0.1627(3) 0.7965(3) 0.4210(2) 0.0256(6) Uani 1 1 d . . . . .
O7 O -0.1243(3) 1.0391(2) 0.4969(2) 0.0207(6) Uani 1 1 d . . . . .
O8 O -0.2172(3) 1.0122(3) 0.7090(2) 0.0301(7) Uani 1 1 d . . . . .
O9 O -0.2605(3) 0.8521(3) 0.7842(3) 0.0318(7) Uani 1 1 d . . . . .
O10 O -0.2633(4) 1.0573(3) 1.0392(3) 0.0390(9) Uani 1 1 d . . . . .
O11 O -0.0563(3) 0.6770(3) 0.8047(2) 0.0326(7) Uani 1 1 d . . . . .
H11B H -0.0930 0.7465 0.7949 0.039 Uiso 1 1 calc R U . . .
O12 O 0.2113(3) 0.7107(2) 0.5382(2) 0.0265(7) Uani 1 1 d . . . . .
H12B H 0.2172 0.7686 0.4974 0.032 Uiso 1 1 calc R U . . .
O13 O -0.2458(3) 0.7760(3) 0.6325(3) 0.0308(7) Uani 1 1 d . . . . .
H13A H -0.2534 0.8092 0.6729 0.037 Uiso 1 1 calc R U . . .
O14 O -0.3572(5) 0.3360(4) 1.2167(4) 0.0655(15) Uani 1 1 d . . . . .
H14A H -0.3378 0.3518 1.2577 0.079 Uiso 1 1 calc R U . . .
O1W O -0.322(4) 0.446(3) 1.021(3) 0.60(3) Uani 1 1 d . . . . .
N1 N 0.0464(3) 0.9020(3) 0.7178(3) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.1541(5) 0.8951(4) 0.8270(4) 0.0401(11) Uani 1 1 d . . . . .
H2A H 0.1976 0.8249 0.8276 0.048 Uiso 1 1 calc R U . . .
H2B H 0.1663 0.9292 0.8618 0.048 Uiso 1 1 calc R U . . .
N3 N 0.0442(3) 0.5968(3) 0.6271(3) 0.0234(7) Uani 1 1 d . . . . .
N4 N 0.0318(4) 0.4308(3) 0.6165(3) 0.0325(9) Uani 1 1 d . . . . .
H4A H -0.0059 0.4700 0.5676 0.039 Uiso 1 1 calc R U . . .
H4B H 0.0466 0.3577 0.6374 0.039 Uiso 1 1 calc R U . . .
N5 N -0.1824(3) 0.9736(3) 0.4846(3) 0.0220(7) Uani 1 1 d . . . . .
N6 N -0.3143(4) 1.1495(3) 0.4136(3) 0.0287(8) Uani 1 1 d . . . . .
H6A H -0.2813 1.1855 0.4298 0.034 Uiso 1 1 calc R U . . .
H6B H -0.3739 1.1876 0.3823 0.034 Uiso 1 1 calc R U . . .
C1 C -0.0666(4) 1.1505(3) 0.6928(3) 0.0216(8) Uani 1 1 d . . . . .
C2 C -0.1351(4) 1.2634(4) 0.6993(3) 0.0277(9) Uani 1 1 d . . . . .
H2C H -0.1688 1.3184 0.6460 0.033 Uiso 1 1 calc R U . . .
C3 C -0.1532(5) 1.2943(4) 0.7838(4) 0.0338(10) Uani 1 1 d . . . . .
H3A H -0.1996 1.3694 0.7864 0.041 Uiso 1 1 calc R U . . .
C4 C -0.1026(5) 1.2139(4) 0.8654(4) 0.0324(10) Uani 1 1 d . . . . .
H4C H -0.1170 1.2338 0.9228 0.039 Uiso 1 1 calc R U . . .
C5 C -0.0306(5) 1.1042(4) 0.8579(3) 0.0303(10) Uani 1 1 d . . . . .
H5A H 0.0060 1.0509 0.9105 0.036 Uiso 1 1 calc R U . . .
C6 C -0.0113(4) 1.0712(4) 0.7734(3) 0.0254(9) Uani 1 1 d . . . . .
C7 C 0.0669(4) 0.9517(4) 0.7715(3) 0.0258(9) Uani 1 1 d . . . . .
C8 C 0.1968(4) 0.4604(4) 0.7767(3) 0.0288(9) Uani 1 1 d . . . . .
C9 C 0.2644(5) 0.3848(5) 0.8519(4) 0.0404(13) Uani 1 1 d . . . . .
H9A H 0.3097 0.4103 0.8741 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2646(5) 0.2741(5) 0.8929(5) 0.0451(14) Uani 1 1 d . . . . .
H10A H 0.3104 0.2258 0.9418 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1978(6) 0.2338(4) 0.8623(5) 0.0433(13) Uani 1 1 d . . . . .
H11A H 0.1966 0.1598 0.8915 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1330(5) 0.3046(4) 0.7881(4) 0.0341(11) Uani 1 1 d . . . . .
H12A H 0.0882 0.2773 0.7673 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1326(4) 0.4169(4) 0.7429(3) 0.0286(9) Uani 1 1 d . . . . .
C14 C 0.0677(4) 0.4840(4) 0.6604(3) 0.0268(9) Uani 1 1 d . . . . .
C15 C -0.2741(4) 0.8579(4) 0.4038(3) 0.0248(8) Uani 1 1 d . . . . .
C16 C -0.3362(4) 0.8073(4) 0.3771(4) 0.0303(10) Uani 1 1 d . . . . .
H16A H -0.2993 0.7318 0.3722 0.036 Uiso 1 1 calc R U . . .
C17 C -0.4506(5) 0.8661(4) 0.3580(4) 0.0318(10) Uani 1 1 d . . . . .
H17A H -0.4894 0.8304 0.3399 0.038 Uiso 1 1 calc R U . . .
C18 C -0.5082(4) 0.9793(4) 0.3657(3) 0.0293(9) Uani 1 1 d . . . . .
H18A H -0.5854 1.0191 0.3535 0.035 Uiso 1 1 calc R U . . .
C19 C -0.4487(4) 1.0310(4) 0.3917(3) 0.0265(9) Uani 1 1 d . . . . .
H19A H -0.4872 1.1062 0.3974 0.032 Uiso 1 1 calc R U . . .
C20 C -0.3317(4) 0.9736(4) 0.4099(3) 0.0245(8) Uani 1 1 d . . . . .
C21 C -0.2729(4) 1.0338(4) 0.4370(3) 0.0229(8) Uani 1 1 d . . . . .
C22 C -0.2687(4) 0.9536(4) 0.7768(3) 0.0268(9) Uani 1 1 d . . . . .
C23 C -0.3482(5) 1.0095(4) 0.8545(4) 0.0346(11) Uani 1 1 d . . . . .
H23A H -0.4282 1.0233 0.8488 0.042 Uiso 1 1 calc R U . . .
H23B H -0.3300 0.9555 0.9164 0.042 Uiso 1 1 calc R U . . .
C24 C -0.3404(5) 1.1219(4) 0.8528(3) 0.0317(10) Uani 1 1 d . . . . .
H24A H -0.3547 1.1752 0.7900 0.038 Uiso 1 1 calc R U . . .
H24B H -0.2619 1.1079 0.8628 0.038 Uiso 1 1 calc R U . . .
C25 C -0.3647(5) 1.1219(4) 1.0425(3) 0.0310(10) Uani 1 1 d . . . . .
C26 C -0.4368(7) 1.1555(8) 1.1316(5) 0.060(2) Uani 1 1 d . . . . .
H26A H -0.3904 1.1179 1.1839 0.090 Uiso 1 1 calc R U . . .
H26B H -0.5035 1.1324 1.1470 0.090 Uiso 1 1 calc R U . . .
H26C H -0.4624 1.2375 1.1206 0.090 Uiso 1 1 calc R U . . .
C27 C -0.0416(7) 0.6278(6) 0.9048(4) 0.0537(16) Uani 1 1 d . . . . .
H27A H 0.0129 0.5488 0.9143 0.064 Uiso 1 1 calc R U . . .
H27B H -0.1159 0.6264 0.9416 0.064 Uiso 1 1 calc R U . . .
C28 C 0.0041(10) 0.6962(9) 0.9422(6) 0.078(3) Uani 1 1 d . . . . .
H28A H 0.0131 0.6607 1.0090 0.117 Uiso 1 1 calc R U . . .
H28B H -0.0504 0.7740 0.9343 0.117 Uiso 1 1 calc R U . . .
H28C H 0.0783 0.6968 0.9066 0.117 Uiso 1 1 calc R U . . .
C29 C 0.2967(5) 0.6101(4) 0.5117(4) 0.0352(11) Uani 1 1 d . . . . .
H29A H 0.2587 0.5749 0.4878 0.042 Uiso 1 1 calc R U . . .
H29B H 0.3319 0.5546 0.5679 0.042 Uiso 1 1 calc R U . . .
C30 C 0.3910(6) 0.6391(7) 0.4356(5) 0.0554(17) Uani 1 1 d . . . . .
H30A H 0.4468 0.5700 0.4196 0.083 Uiso 1 1 calc R U . . .
H30B H 0.4296 0.6728 0.4594 0.083 Uiso 1 1 calc R U . . .
H30C H 0.3566 0.6928 0.3793 0.083 Uiso 1 1 calc R U . . .
C31 C -0.2578(5) 0.6659(4) 0.6795(4) 0.0369(11) Uani 1 1 d . . . . .
H31A H -0.3189 0.6727 0.7334 0.044 Uiso 1 1 calc R U . . .
H31B H -0.1852 0.6106 0.7036 0.044 Uiso 1 1 calc R U . . .
C32 C -0.2881(7) 0.6248(5) 0.6086(5) 0.0502(15) Uani 1 1 d . . . . .
H32A H -0.2961 0.5512 0.6396 0.075 Uiso 1 1 calc R U . . .
H32B H -0.2271 0.6178 0.5556 0.075 Uiso 1 1 calc R U . . .
H32C H -0.3604 0.6795 0.5854 0.075 Uiso 1 1 calc R U . . .
C33 C -0.4436(9) 0.4346(8) 1.1686(11) 0.095(4) Uani 1 1 d . . . . .
H33A H -0.5001 0.4141 1.1511 0.114 Uiso 1 1 calc R U . . .
H33B H -0.4093 0.4782 1.1114 0.114 Uiso 1 1 calc R U . . .
C34 C -0.502(3) 0.505(4) 1.249(2) 0.42(3) Uani 1 1 d . . . . .
H34A H -0.5147 0.4532 1.3095 0.633 Uiso 1 1 calc R U . . .
H34B H -0.5747 0.5639 1.2311 0.633 Uiso 1 1 calc R U . . .
H34C H -0.4501 0.5398 1.2533 0.633 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
Mn1 O1 1.887(3) . ?
Mn1 O7 1.919(3) . ?
Mn1 O2 1.935(3) . ?
Mn1 N1 1.974(4) . ?
Mn1 O8 2.166(4) . ?
Mn1 O7 2.436(3) 2_576 ?
Mn2 O3 1.883(3) . ?
Mn2 O1 1.890(3) . ?
Mn2 O4 1.891(3) . ?
Mn2 N3 1.957(4) . ?
Mn2 O11 2.235(4) . ?
Mn2 O12 2.349(4) . ?
Mn3 O6 1.876(3) . ?
Mn3 O1 1.893(3) . ?
Mn3 O5 1.904(3) . ?
Mn3 N5 1.960(4) . ?
Mn3 O13 2.247(4) . ?
S1 C25 1.757(5) . ?
S1 C24 1.797(5) . ?
O2 C1 1.348(5) . ?
O3 N1 1.406(4) . ?
O4 C8 1.331(6) . ?
O5 N3 1.405(4) . ?
O6 C15 1.344(5) . ?
O7 N5 1.412(4) . ?
O7 Mn1 2.436(3) 2_576 ?
O8 C22 1.269(6) . ?
O9 C22 1.264(6) . ?
O10 C25 1.216(7) . ?
O11 C27 1.438(7) . ?
O11 H11B 0.8200 . ?
O12 C29 1.433(6) . ?
O12 H12B 0.8200 . ?
O13 C31 1.436(6) . ?
O13 H13A 0.8200 . ?
O14 C33 1.412(9) . ?
O14 H14A 0.8200 . ?
N1 C7 1.308(6) . ?
N2 C7 1.345(6) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C14 1.326(6) . ?
N4 C14 1.349(6) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C21 1.310(6) . ?
N6 C21 1.341(6) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
C1 C2 1.406(6) . ?
C1 C6 1.412(6) . ?
C2 C3 1.386(7) . ?
C2 H2C 0.9300 . ?
C3 C4 1.406(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.383(7) . ?
C4 H4C 0.9300 . ?
C5 C6 1.398(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.484(6) . ?
C8 C13 1.414(7) . ?
C8 C9 1.414(6) . ?
C9 C10 1.379(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.404(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.460(6) . ?
C15 C16 1.400(6) . ?
C15 C20 1.419(6) . ?
C16 C17 1.382(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.378(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.405(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.473(6) . ?
C22 C23 1.513(7) . ?
C23 C24 1.513(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.504(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.534(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.509(8) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.512(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.60(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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 Mn1 O7 89.48(12) . . ?
O1 Mn1 O2 171.57(14) . . ?
O7 Mn1 O2 91.24(12) . . ?
O1 Mn1 N1 88.03(13) . . ?
O7 Mn1 N1 168.61(16) . . ?
O2 Mn1 N1 89.63(13) . . ?
O1 Mn1 O8 100.54(13) . . ?
O7 Mn1 O8 96.25(14) . . ?
O2 Mn1 O8 87.73(13) . . ?
N1 Mn1 O8 95.13(15) . . ?
O1 Mn1 O7 86.87(12) . 2_576 ?
O7 Mn1 O7 82.28(13) . 2_576 ?
O2 Mn1 O7 84.90(12) . 2_576 ?
N1 Mn1 O7 86.48(14) . 2_576 ?
O8 Mn1 O7 172.45(11) . 2_576 ?
O3 Mn2 O1 92.08(13) . . ?
O3 Mn2 O4 87.83(13) . . ?
O1 Mn2 O4 176.10(16) . . ?
O3 Mn2 N3 175.34(17) . . ?
O1 Mn2 N3 89.52(14) . . ?
O4 Mn2 N3 90.28(14) . . ?
O3 Mn2 O11 94.16(15) . . ?
O1 Mn2 O11 90.78(13) . . ?
O4 Mn2 O11 93.11(15) . . ?
N3 Mn2 O11 90.20(15) . . ?
O3 Mn2 O12 91.98(14) . . ?
O1 Mn2 O12 86.63(12) . . ?
O4 Mn2 O12 89.48(14) . . ?
N3 Mn2 O12 83.74(14) . . ?
O11 Mn2 O12 173.42(12) . . ?
O6 Mn3 O1 174.70(14) . . ?
O6 Mn3 O5 89.94(13) . . ?
O1 Mn3 O5 92.79(13) . . ?
O6 Mn3 N5 89.13(14) . . ?
O1 Mn3 N5 87.68(13) . . ?
O5 Mn3 N5 174.05(16) . . ?
O6 Mn3 O13 94.00(14) . . ?
O1 Mn3 O13 90.38(13) . . ?
O5 Mn3 O13 93.33(14) . . ?
N5 Mn3 O13 92.60(14) . . ?
C25 S1 C24 102.1(2) . . ?
Mn1 O1 Mn2 119.91(15) . . ?
Mn1 O1 Mn3 120.64(15) . . ?
Mn2 O1 Mn3 118.63(14) . . ?
C1 O2 Mn1 119.2(2) . . ?
N1 O3 Mn2 115.7(2) . . ?
C8 O4 Mn2 124.7(3) . . ?
N3 O5 Mn3 115.3(2) . . ?
C15 O6 Mn3 122.5(3) . . ?
N5 O7 Mn1 113.7(2) . . ?
N5 O7 Mn1 111.3(2) . 2_576 ?
Mn1 O7 Mn1 97.72(13) . 2_576 ?
C22 O8 Mn1 136.1(3) . . ?
C27 O11 Mn2 128.4(4) . . ?
C27 O11 H11B 109.5 . . ?
Mn2 O11 H11B 94.2 . . ?
C29 O12 Mn2 121.4(3) . . ?
C29 O12 H12B 109.5 . . ?
Mn2 O12 H12B 129.1 . . ?
C31 O13 Mn3 125.3(3) . . ?
C31 O13 H13A 109.5 . . ?
Mn3 O13 H13A 108.0 . . ?
C33 O14 H14A 109.5 . . ?
C7 N1 O3 112.8(3) . . ?
C7 N1 Mn1 127.8(3) . . ?
O3 N1 Mn1 117.9(3) . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C14 N3 O5 113.8(4) . . ?
C14 N3 Mn2 127.7(3) . . ?
O5 N3 Mn2 118.4(2) . . ?
C14 N4 H4A 120.0 . . ?
C14 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C21 N5 O7 114.8(3) . . ?
C21 N5 Mn3 128.7(3) . . ?
O7 N5 Mn3 115.3(2) . . ?
C21 N6 H6A 120.0 . . ?
C21 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
O2 C1 C2 118.7(4) . . ?
O2 C1 C6 123.5(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2C 119.4 . . ?
C1 C2 H2C 119.4 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 H4C 121.0 . . ?
C3 C4 H4C 121.0 . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 120.1(4) . . ?
C5 C6 C7 118.4(4) . . ?
C1 C6 C7 121.5(4) . . ?
N1 C7 N2 121.2(4) . . ?
N1 C7 C6 118.7(4) . . ?
N2 C7 C6 120.0(4) . . ?
O4 C8 C13 124.7(4) . . ?
O4 C8 C9 117.8(4) . . ?
C13 C8 C9 117.5(4) . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C12 C11 C10 119.1(5) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 121.8(5) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C12 C13 C8 119.3(4) . . ?
C12 C13 C14 118.6(5) . . ?
C8 C13 C14 122.1(4) . . ?
N3 C14 N4 119.2(4) . . ?
N3 C14 C13 121.1(4) . . ?
N4 C14 C13 119.7(4) . . ?
O6 C15 C16 119.2(4) . . ?
O6 C15 C20 122.7(4) . . ?
C16 C15 C20 118.0(4) . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18A 120.5 . . ?
C17 C18 H18A 120.5 . . ?
C18 C19 C20 121.9(4) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C19 C20 C15 119.0(4) . . ?
C19 C20 C21 119.3(4) . . ?
C15 C20 C21 121.7(4) . . ?
N5 C21 N6 121.3(4) . . ?
N5 C21 C20 119.5(4) . . ?
N6 C21 C20 119.2(4) . . ?
O9 C22 O8 125.2(5) . . ?
O9 C22 C23 116.9(4) . . ?
O8 C22 C23 117.9(4) . . ?
C24 C23 C22 115.3(4) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 S1 112.9(4) . . ?
C23 C24 H24A 109.0 . . ?
S1 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
S1 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O10 C25 C26 124.1(5) . . ?
O10 C25 S1 123.4(4) . . ?
C26 C25 S1 112.5(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O11 C27 C28 111.9(6) . . ?
O11 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
O11 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O12 C29 C30 111.6(5) . . ?
O12 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
O12 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O13 C31 C32 109.2(4) . . ?
O13 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
O13 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C33 C34 101.7(17) . . ?
O14 C33 H33A 111.4 . . ?
C34 C33 H33A 111.4 . . ?
O14 C33 H33B 111.4 . . ?
C34 C33 H33B 111.4 . . ?
H33A C33 H33B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.145

_shelxl_version_number           2013-4


_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1568973'
_audit_update_record             
;
2017-08-14 deposited with the CCDC.
2017-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H98 Mn6 N12 O26 S2, 6(C2 H6 O)'
_chemical_formula_sum            'C82 H134 Mn6 N12 O32 S2'
_chemical_formula_weight         2193.76

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9928(4)
_cell_length_b                   13.5588(4)
_cell_length_c                   23.5059(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.227(2)
_cell_angle_gamma                90
_cell_volume                     5056.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    18669
_cell_measurement_theta_min      3.118
_cell_measurement_theta_max      29.477

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    0.850
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   CRYSALISPRO

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_reflns_number            105047
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.742
_diffrn_reflns_theta_max         31.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15377
_reflns_number_gt                11408
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+21.0393P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15377
_refine_ls_number_parameters     604
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.014
_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 0.00933(3) 0.51157(4) 0.43337(2) 0.01561(11) Uani 1 1 d . . . . .
Mn2 Mn 0.16693(3) 0.66328(4) 0.43829(2) 0.01968(12) Uani 1 1 d . . . . .
Mn3 Mn 0.19550(3) 0.44945(4) 0.49965(2) 0.01641(12) Uani 1 1 d . . . . .
S1 S 0.57650(8) 0.10595(8) 0.35649(5) 0.0373(3) Uani 1 1 d . . . . .
O1 O 0.12467(14) 0.53816(18) 0.45428(10) 0.0182(5) Uani 1 1 d . . . . .
O2 O -0.10885(14) 0.48774(19) 0.41548(10) 0.0194(5) Uani 1 1 d . . . . .
O3 O 0.06011(15) 0.70794(19) 0.40508(12) 0.0241(5) Uani 1 1 d . . . . .
O4 O 0.21144(15) 0.78955(19) 0.42699(12) 0.0241(5) Uani 1 1 d . . . . .
O5 O 0.27908(15) 0.5480(2) 0.51730(11) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.25597(14) 0.36262(18) 0.55291(10) 0.0172(5) Uani 1 1 d . . . . .
O7 O 0.01829(13) 0.40026(18) 0.48505(10) 0.0165(5) Uani 1 1 d . . . . .
O8 O 0.03971(18) 0.4245(2) 0.35961(12) 0.0303(6) Uani 1 1 d . . . . .
H8A H 0.0815 0.4403 0.3447 0.036 Uiso 1 1 calc R U . . .
O9 O 0.25740(19) 0.3816(3) 0.43348(12) 0.0384(8) Uani 1 1 d . . . . .
O10 O 0.20626(19) 0.4106(2) 0.34273(11) 0.0306(6) Uani 1 1 d . . . . .
O11 O 0.5732(6) 0.2914(4) 0.3281(2) 0.130(3) Uani 1 1 d . . . . .
O12 O 0.20373(17) 0.6094(2) 0.35423(12) 0.0288(6) Uani 1 1 d . . . . .
H12B H 0.2075 0.5491 0.3553 0.035 Uiso 1 1 calc R U . . .
O13 O 0.14404(16) 0.7091(2) 0.53259(11) 0.0250(5) Uani 1 1 d . . . . .
H13B H 0.1350 0.6613 0.5523 0.037 Uiso 1 1 calc R U . . .
O14 O 0.19291(18) 0.3770(2) 0.22802(12) 0.0333(7) Uani 1 1 d . . . . .
H14A H 0.1988 0.3884 0.2626 0.050 Uiso 1 1 calc R U . . .
O15 O 0.42722(15) 0.4265(2) 0.56561(11) 0.0247(5) Uani 1 1 d . . . . .
H15A H 0.3785 0.4065 0.5598 0.037 Uiso 1 1 calc R U . . .
O16 O 0.0672(3) 0.9287(3) 0.4229(3) 0.0839(17) Uani 1 1 d . . . . .
H16A H 0.0674 0.8760 0.4058 0.126 Uiso 1 1 calc R U . . .
N1 N -0.00130(17) 0.6359(2) 0.39051(12) 0.0186(6) Uani 1 1 d . . . . .
N2 N -0.0677(2) 0.7629(3) 0.33917(17) 0.0349(8) Uani 1 1 d . . . . .
H2A H -0.0259 0.8011 0.3504 0.042 Uiso 1 1 calc R U . . .
H2B H -0.1102 0.7851 0.3168 0.042 Uiso 1 1 calc R U . . .
N3 N 0.27790(17) 0.6221(2) 0.47614(13) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.42170(18) 0.6113(2) 0.49402(14) 0.0240(6) Uani 1 1 d . . . . .
H4A H 0.4173 0.5631 0.5173 0.029 Uiso 1 1 calc R U . . .
H4B H 0.4707 0.6321 0.4881 0.029 Uiso 1 1 calc R U . . .
N5 N 0.09963(17) 0.3577(2) 0.49389(12) 0.0168(5) Uani 1 1 d . . . . .
N6 N 0.0278(2) 0.2102(2) 0.50005(16) 0.0284(7) Uani 1 1 d . . . . .
H6A H -0.0196 0.2387 0.4894 0.034 Uiso 1 1 calc R U . . .
H6B H 0.0293 0.1481 0.5075 0.034 Uiso 1 1 calc R U . . .
C1 C -0.1528(2) 0.5151(3) 0.36510(14) 0.0191(6) Uani 1 1 d . . . . .
C2 C -0.1353(2) 0.6013(3) 0.33532(15) 0.0215(7) Uani 1 1 d . . . . .
C3 C -0.1854(2) 0.6231(3) 0.28349(16) 0.0275(8) Uani 1 1 d . . . . .
H3A H -0.1738 0.6795 0.2634 0.033 Uiso 1 1 calc R U . . .
C4 C -0.2515(3) 0.5629(3) 0.26146(17) 0.0340(9) Uani 1 1 d . . . . .
H4C H -0.2835 0.5785 0.2268 0.041 Uiso 1 1 calc R U . . .
C5 C -0.2693(3) 0.4798(3) 0.29133(17) 0.0314(9) Uani 1 1 d . . . . .
H5A H -0.3142 0.4394 0.2772 0.038 Uiso 1 1 calc R U . . .
C6 C -0.2204(2) 0.4562(3) 0.34258(16) 0.0263(8) Uani 1 1 d . . . . .
H6C H -0.2331 0.3999 0.3623 0.032 Uiso 1 1 calc R U . . .
C7 C -0.0664(2) 0.6693(3) 0.35642(15) 0.0207(7) Uani 1 1 d . . . . .
C8 C 0.2889(2) 0.8030(3) 0.41236(15) 0.0203(7) Uani 1 1 d . . . . .
C9 C 0.3581(2) 0.7403(3) 0.42900(14) 0.0185(6) Uani 1 1 d . . . . .
C10 C 0.4356(2) 0.7619(3) 0.41002(15) 0.0216(7) Uani 1 1 d . . . . .
H10A H 0.4812 0.7202 0.4202 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4462(2) 0.8436(3) 0.37653(16) 0.0250(7) Uani 1 1 d . . . . .
H11A H 0.4983 0.8565 0.3645 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3789(2) 0.9061(3) 0.36109(17) 0.0266(8) Uani 1 1 d . . . . .
H12A H 0.3857 0.9614 0.3387 0.032 Uiso 1 1 calc R U . . .
C13 C 0.3014(2) 0.8864(3) 0.37881(18) 0.0268(8) Uani 1 1 d . . . . .
H13A H 0.2566 0.9291 0.3683 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3521(2) 0.6540(3) 0.46699(15) 0.0188(6) Uani 1 1 d . . . . .
C15 C 0.2530(2) 0.2647(3) 0.54647(14) 0.0183(6) Uani 1 1 d . . . . .
C16 C 0.1802(2) 0.2127(3) 0.52194(16) 0.0218(7) Uani 1 1 d . . . . .
C17 C 0.1851(3) 0.1096(3) 0.51583(19) 0.0309(9) Uani 1 1 d . . . . .
H17A H 0.1375 0.0751 0.5001 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2586(3) 0.0585(3) 0.5326(2) 0.0338(9) Uani 1 1 d . . . . .
H18B H 0.2612 -0.0093 0.5270 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3286(2) 0.1094(3) 0.55791(17) 0.0271(8) Uani 1 1 d . . . . .
H19A H 0.3781 0.0753 0.5699 0.033 Uiso 1 1 calc R U . . .
C20 C 0.3255(2) 0.2100(3) 0.56551(16) 0.0237(7) Uani 1 1 d . . . . .
H20A H 0.3727 0.2424 0.5837 0.028 Uiso 1 1 calc R U . . .
C21 C 0.0994(2) 0.2626(3) 0.50493(15) 0.0207(7) Uani 1 1 d . . . . .
C22 C 0.0018(4) 0.3460(7) 0.3313(6) 0.153(6) Uani 1 1 d D . . . .
H22A H -0.0448 0.3306 0.3525 0.184 Uiso 1 1 calc R U . . .
H22B H -0.0238 0.3735 0.2951 0.184 Uiso 1 1 calc R U . . .
C23 C 0.0272(11) 0.2662(8) 0.3183(10) 0.291(15) Uani 1 1 d D . . . .
H23A H -0.0182 0.2295 0.2977 0.436 Uiso 1 1 calc R U . . .
H23B H 0.0488 0.2309 0.3525 0.436 Uiso 1 1 calc R U . . .
H23C H 0.0713 0.2748 0.2946 0.436 Uiso 1 1 calc R U . . .
C24 C 0.2422(3) 0.3564(4) 0.38258(18) 0.0413(12) Uani 1 1 d . . . . .
C25 C 0.2634(7) 0.2518(5) 0.3663(3) 0.106(4) Uani 1 1 d . . . . .
H25A H 0.2099 0.2189 0.3556 0.127 Uiso 1 1 calc R U . . .
H25B H 0.2900 0.2572 0.3315 0.127 Uiso 1 1 calc R U . . .
C26 C 0.3138(4) 0.1851(5) 0.4025(3) 0.0644(16) Uani 1 1 d . . . . .
H26A H 0.2989 0.1873 0.4413 0.077 Uiso 1 1 calc R U . . .
H26B H 0.3066 0.1181 0.3882 0.077 Uiso 1 1 calc R U . . .
C27 C 0.3974(5) 0.2174(7) 0.4012(3) 0.107(4) Uani 1 1 d D . . . .
H27A H 0.4034 0.2833 0.4173 0.128 Uiso 1 1 calc R U . . .
H27B H 0.4086 0.2209 0.3617 0.128 Uiso 1 1 calc R U . . .
C28 C 0.4712(4) 0.1407(7) 0.4392(2) 0.078(2) Uani 1 1 d D . . . .
H28A H 0.4703 0.1509 0.4799 0.094 Uiso 1 1 calc R U . . .
H28B H 0.4561 0.0726 0.4305 0.094 Uiso 1 1 calc R U . . .
C29 C 0.5593(3) 0.1597(4) 0.42468(19) 0.0370(10) Uani 1 1 d . . . . .
H29A H 0.5998 0.1323 0.4547 0.044 Uiso 1 1 calc R U . . .
H29B H 0.5688 0.2303 0.4234 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5748(5) 0.2088(4) 0.3113(3) 0.0675(19) Uani 1 1 d . . . . .
C31 C 0.5735(8) 0.1810(6) 0.2494(3) 0.114(4) Uani 1 1 d . . . . .
H31A H 0.5726 0.2397 0.2265 0.172 Uiso 1 1 calc R U . . .
H31B H 0.5242 0.1423 0.2374 0.172 Uiso 1 1 calc R U . . .
H31C H 0.6230 0.1432 0.2447 0.172 Uiso 1 1 calc R U . . .
C32 C 0.1629(5) 0.6399(5) 0.2982(2) 0.072(2) Uani 1 1 d D . . . .
H32A H 0.1668 0.5862 0.2714 0.087 Uiso 1 1 calc R U . . .
H32B H 0.1035 0.6507 0.3009 0.087 Uiso 1 1 calc R U . . .
C33 C 0.1932(14) 0.7185(12) 0.2775(5) 0.303(16) Uani 1 1 d D . . . .
H33A H 0.1623 0.7330 0.2408 0.454 Uiso 1 1 calc R U . . .
H33B H 0.2514 0.7081 0.2733 0.454 Uiso 1 1 calc R U . . .
H33C H 0.1883 0.7728 0.3031 0.454 Uiso 1 1 calc R U . . .
C34 C 0.2079(3) 0.7708(3) 0.56382(19) 0.0342(9) Uani 1 1 d . . . . .
H34A H 0.2278 0.8181 0.5376 0.041 Uiso 1 1 calc R U . . .
H34B H 0.2553 0.7301 0.5791 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1762(4) 0.8245(6) 0.6115(3) 0.076(2) Uani 1 1 d . . . . .
H35A H 0.2207 0.8642 0.6309 0.114 Uiso 1 1 calc R U . . .
H35B H 0.1573 0.7781 0.6379 0.114 Uiso 1 1 calc R U . . .
H35C H 0.1301 0.8662 0.5965 0.114 Uiso 1 1 calc R U . . .
C36 C 0.2635(4) 0.4140(4) 0.2037(2) 0.0466(12) Uani 1 1 d . . . . .
H36A H 0.2725 0.4823 0.2152 0.056 Uiso 1 1 calc R U . . .
H36B H 0.2511 0.4124 0.1623 0.056 Uiso 1 1 calc R U . . .
C37 C 0.3418(3) 0.3578(5) 0.2211(2) 0.0541(14) Uani 1 1 d . . . . .
H37A H 0.3871 0.3860 0.2034 0.081 Uiso 1 1 calc R U . . .
H37B H 0.3338 0.2903 0.2092 0.081 Uiso 1 1 calc R U . . .
H37C H 0.3553 0.3605 0.2620 0.081 Uiso 1 1 calc R U . . .
C38 C 0.4408(3) 0.4734(4) 0.6201(2) 0.0378(10) Uani 1 1 d . . . . .
H38A H 0.4264 0.4287 0.6496 0.045 Uiso 1 1 calc R U . . .
H38B H 0.4053 0.5314 0.6202 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5318(3) 0.5027(4) 0.6324(2) 0.0465(12) Uani 1 1 d . . . . .
H39A H 0.5414 0.5347 0.6691 0.070 Uiso 1 1 calc R U . . .
H39B H 0.5456 0.5472 0.6032 0.070 Uiso 1 1 calc R U . . .
H39C H 0.5666 0.4450 0.6327 0.070 Uiso 1 1 calc R U . . .
C40 C 0.0767(4) 1.0055(6) 0.3852(3) 0.0718(19) Uani 1 1 d . . . . .
H40A H 0.1348 1.0274 0.3922 0.086 Uiso 1 1 calc R U . . .
H40B H 0.0420 1.0599 0.3952 0.086 Uiso 1 1 calc R U . . .
C41 C 0.0571(7) 0.9888(7) 0.3244(4) 0.116(4) Uani 1 1 d . . . . .
H41A H 0.0656 1.0486 0.3040 0.174 Uiso 1 1 calc R U . . .
H41B H -0.0007 0.9685 0.3160 0.174 Uiso 1 1 calc R U . . .
H41C H 0.0932 0.9382 0.3126 0.174 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
Mn1 O1 1.883(2) . ?
Mn1 O2 1.911(2) . ?
Mn1 O7 1.931(2) . ?
Mn1 N1 1.960(3) . ?
Mn1 O8 2.202(3) . ?
Mn1 O7 2.348(2) 3_566 ?
Mn1 Mn1 3.1991(10) 3_566 ?
Mn2 O1 1.882(2) . ?
Mn2 O4 1.886(3) . ?
Mn2 O3 1.887(2) . ?
Mn2 N3 1.964(3) . ?
Mn2 O12 2.253(3) . ?
Mn2 O13 2.374(3) . ?
Mn3 O1 1.888(2) . ?
Mn3 O6 1.893(2) . ?
Mn3 O5 1.899(3) . ?
Mn3 N5 1.965(3) . ?
Mn3 O9 2.152(3) . ?
S1 C30 1.751(6) . ?
S1 C29 1.813(4) . ?
O2 C1 1.351(4) . ?
O3 N1 1.397(4) . ?
O4 C8 1.340(4) . ?
O5 N3 1.393(4) . ?
O6 C15 1.336(4) . ?
O7 N5 1.414(3) . ?
O7 Mn1 2.348(2) 3_566 ?
O8 C22 1.358(7) . ?
O8 H8A 0.8200 . ?
O9 C24 1.239(6) . ?
O10 C24 1.270(5) . ?
O11 C30 1.188(7) . ?
O12 C32 1.454(6) . ?
O12 H12B 0.8200 . ?
O13 C34 1.447(5) . ?
O13 H13B 0.8200 . ?
O14 C36 1.419(6) . ?
O14 H14A 0.8200 . ?
O15 C38 1.422(5) . ?
O15 H15A 0.8200 . ?
O16 C40 1.389(8) . ?
O16 H16A 0.8200 . ?
N1 C7 1.313(4) . ?
N2 C7 1.332(5) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N3 C14 1.306(4) . ?
N4 C14 1.341(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C21 1.316(5) . ?
N6 C21 1.339(5) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
C1 C6 1.394(5) . ?
C1 C2 1.407(5) . ?
C2 C3 1.403(5) . ?
C2 C7 1.474(5) . ?
C3 C4 1.383(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.377(6) . ?
C4 H4C 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5A 0.9300 . ?
C6 H6C 0.9300 . ?
C8 C13 1.407(5) . ?
C8 C9 1.411(5) . ?
C9 C10 1.401(5) . ?
C9 C14 1.483(5) . ?
C10 C11 1.382(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 C20 1.402(5) . ?
C15 C16 1.419(5) . ?
C16 C17 1.408(5) . ?
C16 C21 1.469(5) . ?
C17 C18 1.379(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.383(6) . ?
C18 H18B 0.9300 . ?
C19 C20 1.378(6) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.208(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.518(8) . ?
C25 C26 1.421(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.411(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.733(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.513(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.292(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.477(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.479(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.500(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.442(11) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

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 Mn1 O2 177.21(11) . . ?
O1 Mn1 O7 89.58(10) . . ?
O2 Mn1 O7 89.97(10) . . ?
O1 Mn1 N1 89.33(11) . . ?
O2 Mn1 N1 90.74(11) . . ?
O7 Mn1 N1 171.91(12) . . ?
O1 Mn1 O8 90.13(11) . . ?
O2 Mn1 O8 92.64(11) . . ?
O7 Mn1 O8 94.02(11) . . ?
N1 Mn1 O8 94.00(12) . . ?
O1 Mn1 O7 88.17(9) . 3_566 ?
O2 Mn1 O7 89.05(9) . 3_566 ?
O7 Mn1 O7 83.74(10) . 3_566 ?
N1 Mn1 O7 88.22(11) . 3_566 ?
O8 Mn1 O7 177.19(10) . 3_566 ?
O1 Mn1 Mn1 88.41(8) . 3_566 ?
O2 Mn1 Mn1 89.28(8) . 3_566 ?
O7 Mn1 Mn1 46.86(7) . 3_566 ?
N1 Mn1 Mn1 125.09(9) . 3_566 ?
O8 Mn1 Mn1 140.85(8) . 3_566 ?
O7 Mn1 Mn1 36.88(6) 3_566 3_566 ?
O1 Mn2 O4 176.58(12) . . ?
O1 Mn2 O3 92.45(11) . . ?
O4 Mn2 O3 89.34(11) . . ?
O1 Mn2 N3 88.84(11) . . ?
O4 Mn2 N3 89.23(12) . . ?
O3 Mn2 N3 176.92(13) . . ?
O1 Mn2 O12 91.32(11) . . ?
O4 Mn2 O12 91.48(11) . . ?
O3 Mn2 O12 93.67(11) . . ?
N3 Mn2 O12 89.09(12) . . ?
O1 Mn2 O13 87.02(10) . . ?
O4 Mn2 O13 89.96(11) . . ?
O3 Mn2 O13 93.69(11) . . ?
N3 Mn2 O13 83.59(11) . . ?
O12 Mn2 O13 172.52(10) . . ?
O1 Mn3 O6 171.96(11) . . ?
O1 Mn3 O5 91.77(11) . . ?
O6 Mn3 O5 90.35(10) . . ?
O1 Mn3 N5 87.52(11) . . ?
O6 Mn3 N5 88.92(11) . . ?
O5 Mn3 N5 169.10(12) . . ?
O1 Mn3 O9 99.32(11) . . ?
O6 Mn3 O9 88.22(11) . . ?
O5 Mn3 O9 94.79(13) . . ?
N5 Mn3 O9 96.06(13) . . ?
C30 S1 C29 102.9(3) . . ?
Mn2 O1 Mn1 119.03(12) . . ?
Mn2 O1 Mn3 118.84(12) . . ?
Mn1 O1 Mn3 121.60(13) . . ?
C1 O2 Mn1 122.5(2) . . ?
N1 O3 Mn2 116.7(2) . . ?
C8 O4 Mn2 122.5(2) . . ?
N3 O5 Mn3 114.07(19) . . ?
C15 O6 Mn3 122.3(2) . . ?
N5 O7 Mn1 113.90(18) . . ?
N5 O7 Mn1 110.58(17) . 3_566 ?
Mn1 O7 Mn1 96.26(10) . 3_566 ?
C22 O8 Mn1 132.6(5) . . ?
C22 O8 H8A 109.5 . . ?
Mn1 O8 H8A 117.9 . . ?
C24 O9 Mn3 139.8(3) . . ?
C32 O12 Mn2 124.4(3) . . ?
C32 O12 H12B 109.5 . . ?
Mn2 O12 H12B 108.8 . . ?
C34 O13 Mn2 116.3(2) . . ?
C34 O13 H13B 109.5 . . ?
Mn2 O13 H13B 112.3 . . ?
C36 O14 H14A 109.5 . . ?
C38 O15 H15A 109.5 . . ?
C40 O16 H16A 109.5 . . ?
C7 N1 O3 112.8(3) . . ?
C7 N1 Mn1 128.4(2) . . ?
O3 N1 Mn1 117.6(2) . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C14 N3 O5 114.8(3) . . ?
C14 N3 Mn2 128.3(2) . . ?
O5 N3 Mn2 116.90(19) . . ?
C14 N4 H4A 120.0 . . ?
C14 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C21 N5 O7 113.8(3) . . ?
C21 N5 Mn3 128.9(2) . . ?
O7 N5 Mn3 116.6(2) . . ?
C21 N6 H6A 120.0 . . ?
C21 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
O2 C1 C6 117.9(3) . . ?
O2 C1 C2 123.4(3) . . ?
C6 C1 C2 118.7(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 C7 118.7(3) . . ?
C1 C2 C7 122.6(3) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4C 120.3 . . ?
C3 C4 H4C 120.3 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 H6C 119.2 . . ?
C1 C6 H6C 119.2 . . ?
N1 C7 N2 119.7(3) . . ?
N1 C7 C2 119.4(3) . . ?
N2 C7 C2 120.8(3) . . ?
O4 C8 C13 117.0(3) . . ?
O4 C8 C9 124.4(3) . . ?
C13 C8 C9 118.6(3) . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 C14 118.9(3) . . ?
C8 C9 C14 122.4(3) . . ?
C11 C10 C9 121.8(3) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 119.1 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13A 119.3 . . ?
C8 C13 H13A 119.3 . . ?
N3 C14 N4 119.7(3) . . ?
N3 C14 C9 119.3(3) . . ?
N4 C14 C9 120.9(3) . . ?
O6 C15 C20 118.2(3) . . ?
O6 C15 C16 123.8(3) . . ?
C20 C15 C16 118.0(3) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C21 119.2(3) . . ?
C15 C16 C21 122.0(3) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 H18B 120.4 . . ?
C19 C18 H18B 120.4 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C19 C20 C15 121.6(4) . . ?
C19 C20 H20A 119.2 . . ?
C15 C20 H20A 119.2 . . ?
N5 C21 N6 121.8(3) . . ?
N5 C21 C16 118.7(3) . . ?
N6 C21 C16 119.5(3) . . ?
C23 C22 O8 133.0(12) . . ?
C23 C22 H22A 104.0 . . ?
O8 C22 H22A 104.0 . . ?
C23 C22 H22B 104.0 . . ?
O8 C22 H22B 104.0 . . ?
H22A C22 H22B 105.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O9 C24 O10 124.6(4) . . ?
O9 C24 C25 118.6(4) . . ?
O10 C24 C25 116.8(5) . . ?
C26 C25 C24 124.9(7) . . ?
C26 C25 H25A 106.1 . . ?
C24 C25 H25A 106.1 . . ?
C26 C25 H25B 106.1 . . ?
C24 C25 H25B 106.1 . . ?
H25A C25 H25B 106.3 . . ?
C27 C26 C25 104.9(7) . . ?
C27 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C26 C27 C28 112.9(6) . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 112.1(6) . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 S1 112.3(3) . . ?
C28 C29 H29A 109.1 . . ?
S1 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
S1 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
O11 C30 C31 124.1(6) . . ?
O11 C30 S1 123.2(5) . . ?
C31 C30 S1 112.6(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 O12 115.3(9) . . ?
C33 C32 H32A 108.4 . . ?
O12 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
O12 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O13 C34 C35 112.5(4) . . ?
O13 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
O13 C34 H34B 109.1 . . ?
C35 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C37 113.3(4) . . ?
O14 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
O14 C36 H36B 108.9 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C38 C39 109.0(4) . . ?
O15 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
O15 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O16 C40 C41 119.1(7) . . ?
O16 C40 H40A 107.5 . . ?
C41 C40 H40A 107.5 . . ?
O16 C40 H40B 107.5 . . ?
C41 C40 H40B 107.5 . . ?
H40A C40 H40B 107.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         3.201
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4


_exptl_crystal_preparation       'Magnetic properties'
