# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1908183'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H33 Cl2 Mn N2 O6'
_chemical_formula_weight         607.39
_chemical_oxdiff_usercomment     'MAR/Ricca Mn complex'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   7.9107(4)
_cell_length_b                   11.7226(7)
_cell_length_c                   15.1375(7)
_cell_angle_alpha                85.161(4)
_cell_angle_beta                 87.054(4)
_cell_angle_gamma                87.105(4)
_cell_volume                     1395.40(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    130.01(10)
_cell_measurement_reflns_used    4280
_cell_measurement_theta_min      3.4490
_cell_measurement_theta_max      35.5450

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    0.708
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68498
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.688
_oxdiff_exptl_absorpt_empirical_full_max 1.497
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            19556
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.183
_diffrn_reflns_theta_max         36.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12720
_reflns_number_gt                9604
_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-2016/6 (Sheldrick, 2016)'
_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)+(0.0443P)²+0.7333P] 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         12720
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1391
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.41752(18) 0.48546(13) 0.31657(10) 0.0152(2) Uani 1 1 d . . . . .
C2 C 0.37142(19) 0.57161(14) 0.25016(10) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.2400(2) 0.65425(16) 0.26691(12) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.210871 0.710517 0.222551 0.028 Uiso 1 1 calc R U . . .
C4 C 0.1553(2) 0.65178(17) 0.34834(12) 0.0270(4) Uani 1 1 d . . . . .
H4 H 0.067122 0.705210 0.358677 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2017(2) 0.56873(16) 0.41605(11) 0.0233(3) Uani 1 1 d . . . . .
H5 H 0.146072 0.569228 0.471672 0.028 Uiso 1 1 calc R U . . .
C6 C 0.32815(19) 0.48645(14) 0.40144(10) 0.0170(3) Uani 1 1 d . . . . .
C7 C 0.4728(2) 0.58808(14) 0.16900(10) 0.0181(3) Uani 1 1 d . . . . .
H7 H 0.452359 0.655939 0.133967 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7060(2) 0.56263(15) 0.06779(10) 0.0213(3) Uani 1 1 d . . . . .
H8A H 0.656565 0.632761 0.039204 0.026 Uiso 1 1 calc R U . . .
H8B H 0.723920 0.507274 0.023692 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8752(2) 0.58656(15) 0.10505(11) 0.0227(3) Uani 1 1 d . . . . .
H9A H 0.939217 0.633280 0.060556 0.027 Uiso 1 1 calc R U . . .
H9B H 0.853381 0.630646 0.156187 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9828(2) 0.47970(16) 0.13256(11) 0.0218(3) Uani 1 1 d . . . . .
H10A H 1.007804 0.436436 0.081225 0.026 Uiso 1 1 calc R U . . .
H10B H 1.089458 0.502368 0.152935 0.026 Uiso 1 1 calc R U . . .
C11 C 0.98947(19) 0.36388(14) 0.26689(10) 0.0183(3) Uani 1 1 d . . . . .
H11 H 1.098243 0.389728 0.269259 0.022 Uiso 1 1 calc R U . . .
C12 C 0.93366(19) 0.27876(14) 0.33602(10) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.79255(18) 0.21142(13) 0.32784(9) 0.0152(2) Uani 1 1 d . . . . .
C14 C 0.75469(19) 0.12727(14) 0.39749(10) 0.0174(3) Uani 1 1 d . . . . .
C15 C 0.8537(2) 0.11036(15) 0.47051(11) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.825642 0.055182 0.515965 0.026 Uiso 1 1 calc R U . . .
C16 C 0.9952(2) 0.17496(15) 0.47688(11) 0.0221(3) Uani 1 1 d . . . . .
H16 H 1.062148 0.162307 0.525824 0.027 Uiso 1 1 calc R U . . .
C17 C 1.0348(2) 0.25747(15) 0.41015(11) 0.0204(3) Uani 1 1 d . . . . .
H17 H 1.129972 0.299965 0.413946 0.025 Uiso 1 1 calc R U . . .
C18 C 0.2999(2) 0.40068(16) 0.54984(10) 0.0215(3) Uani 1 1 d . . . . .
H18A H 0.178049 0.398257 0.546405 0.026 Uiso 1 1 calc R U . . .
H18B H 0.324639 0.469259 0.577489 0.026 Uiso 1 1 calc R U . . .
C19 C 0.3678(2) 0.29587(18) 0.60322(11) 0.0273(4) Uani 1 1 d . . . . .
H19A H 0.337761 0.228453 0.576894 0.041 Uiso 1 1 calc R U . . .
H19B H 0.320011 0.294712 0.662871 0.041 Uiso 1 1 calc R U . . .
H19C H 0.488900 0.297527 0.603989 0.041 Uiso 1 1 calc R U . . .
C20 C 0.4568(2) 0.10456(16) 0.38827(12) 0.0233(3) Uani 1 1 d . . . . .
H20A H 0.459310 0.184410 0.365654 0.028 Uiso 1 1 calc R U . . .
H20B H 0.404248 0.100650 0.447698 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3584(2) 0.0388(2) 0.32894(13) 0.0311(4) Uani 1 1 d . . . . .
H21A H 0.404787 0.049523 0.269119 0.047 Uiso 1 1 calc R U . . .
H21B H 0.241933 0.066102 0.331048 0.047 Uiso 1 1 calc R U . . .
H21C H 0.365683 -0.041187 0.348735 0.047 Uiso 1 1 calc R U . . .
C22 C 0.1950(2) 0.17658(18) 0.12091(13) 0.0277(4) Uani 1 1 d . . . . .
H22A H 0.152083 0.164580 0.181291 0.042 Uiso 1 1 calc R U . . .
H22B H 0.200686 0.105175 0.093931 0.042 Uiso 1 1 calc R U . . .
H22C H 0.120971 0.230601 0.088691 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3704(2) 0.22293(15) 0.11907(10) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.4994(2) 0.17121(15) 0.06524(11) 0.0215(3) Uani 1 1 d . . . . .
H24 H 0.475525 0.104091 0.040657 0.026 Uiso 1 1 calc R U . . .
C25 C 0.6594(2) 0.21397(14) 0.04666(10) 0.0195(3) Uani 1 1 d . . . . .
C26 C 0.7804(2) 0.15486(18) -0.01677(13) 0.0288(4) Uani 1 1 d . . . . .
H26A H 0.837743 0.211273 -0.055318 0.043 Uiso 1 1 calc R U . . .
H26B H 0.718525 0.107962 -0.051555 0.043 Uiso 1 1 calc R U . . .
H26C H 0.862031 0.107694 0.016143 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7580(3) -0.04743(19) 0.21693(14) 0.0345(4) Uani 1 1 d . . . . .
H27A H 0.688653 -0.065798 0.270455 0.041 Uiso 1 1 calc R U . . .
H27B H 0.742063 0.034083 0.200687 0.041 Uiso 1 1 calc R U . . .
N1 N 0.89996(16) 0.40595(12) 0.20293(8) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.58989(17) 0.51766(12) 0.13989(8) 0.0175(2) Uani 1 1 d . . . . .
O1 O 0.54169(14) 0.40895(10) 0.30649(7) 0.0163(2) Uani 1 1 d . . . . .
O2 O 0.38052(14) 0.40173(11) 0.46256(7) 0.0190(2) Uani 1 1 d . . . . .
O3 O 0.70167(13) 0.21796(10) 0.25567(7) 0.01571(19) Uani 1 1 d . . . . .
O4 O 0.62766(15) 0.05336(11) 0.39000(8) 0.0217(2) Uani 1 1 d . . . . .
O5 O 0.39037(15) 0.30673(11) 0.16363(8) 0.0207(2) Uani 1 1 d . . . . .
O6 O 0.71423(15) 0.30211(11) 0.07840(7) 0.0204(2) Uani 1 1 d . . . . .
Mn Mn 0.63746(3) 0.35899(2) 0.19670(2) 0.01434(6) Uani 1 1 d . . . . .
Cl1 Cl 0.69125(11) -0.12360(6) 0.13144(5) 0.0572(2) Uani 1 1 d . . . . .
Cl2 Cl 0.97289(8) -0.07978(6) 0.23868(5) 0.05325(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.3082(18) . ?
C1 C2 1.412(2) . ?
C1 C6 1.435(2) . ?
C2 C3 1.413(2) . ?
C2 C7 1.437(2) . ?
C3 C4 1.371(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(2) . ?
C5 H5 0.9300 . ?
C6 O2 1.363(2) . ?
C7 N2 1.2944(19) . ?
C7 H7 0.9300 . ?
C8 N2 1.470(2) . ?
C8 C9 1.526(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.519(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.463(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.279(2) . ?
C11 C12 1.451(2) . ?
C11 H11 0.9300 . ?
C12 C17 1.410(2) . ?
C12 C13 1.416(2) . ?
C13 O3 1.3332(18) . ?
C13 C14 1.413(2) . ?
C14 O4 1.375(2) . ?
C14 C15 1.382(2) . ?
C15 C16 1.395(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O2 1.4366(18) . ?
C18 C19 1.504(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O4 1.451(2) . ?
C20 C21 1.502(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.514(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O5 1.258(2) . ?
C23 C24 1.417(2) . ?
C24 C25 1.391(2) . ?
C24 H24 0.9300 . ?
C25 O6 1.280(2) . ?
C25 C26 1.506(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 Cl1 1.750(2) . ?
C27 Cl2 1.764(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
N1 Mn 2.1836(13) . ?
N2 Mn 2.0083(14) . ?
O1 Mn 1.9155(10) . ?
O3 Mn 1.8710(11) . ?
O5 Mn 2.1725(12) . ?
O6 Mn 2.0171(11) . ?

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 C1 C2 123.86(13) . . ?
O1 C1 C6 118.48(14) . . ?
C2 C1 C6 117.57(13) . . ?
C1 C2 C3 120.76(14) . . ?
C1 C2 C7 120.70(13) . . ?
C3 C2 C7 117.89(15) . . ?
C4 C3 C2 120.22(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.04(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 121.02(15) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O2 C6 C5 125.27(14) . . ?
O2 C6 C1 114.38(13) . . ?
C5 C6 C1 120.35(15) . . ?
N2 C7 C2 126.35(15) . . ?
N2 C7 H7 116.8 . . ?
C2 C7 H7 116.8 . . ?
N2 C8 C9 109.82(13) . . ?
N2 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 114.29(15) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1 C10 C9 112.84(13) . . ?
N1 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N1 C11 C12 124.78(14) . . ?
N1 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C17 C12 C13 119.90(15) . . ?
C17 C12 C11 117.24(14) . . ?
C13 C12 C11 122.64(13) . . ?
O3 C13 C14 118.61(14) . . ?
O3 C13 C12 123.46(14) . . ?
C14 C13 C12 117.76(13) . . ?
O4 C14 C15 118.46(15) . . ?
O4 C14 C13 120.27(14) . . ?
C15 C14 C13 121.00(15) . . ?
C14 C15 C16 120.85(16) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.36(15) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C12 121.08(15) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
O2 C18 C19 107.56(14) . . ?
O2 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O2 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C21 107.67(15) . . ?
O4 C20 H20A 110.2 . . ?
C21 C20 H20A 110.2 . . ?
O4 C20 H20B 110.2 . . ?
C21 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O5 C23 C24 124.55(16) . . ?
O5 C23 C22 117.65(15) . . ?
C24 C23 C22 117.77(15) . . ?
C25 C24 C23 124.47(15) . . ?
C25 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
O6 C25 C24 125.35(15) . . ?
O6 C25 C26 115.72(15) . . ?
C24 C25 C26 118.93(15) . . ?
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 . . ?
Cl1 C27 Cl2 112.01(11) . . ?
Cl1 C27 H27A 109.2 . . ?
Cl2 C27 H27A 109.2 . . ?
Cl1 C27 H27B 109.2 . . ?
Cl2 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C11 N1 C10 117.70(13) . . ?
C11 N1 Mn 120.22(11) . . ?
C10 N1 Mn 121.97(10) . . ?
C7 N2 C8 117.08(14) . . ?
C7 N2 Mn 123.74(11) . . ?
C8 N2 Mn 118.77(10) . . ?
C1 O1 Mn 126.86(10) . . ?
C6 O2 C18 116.99(13) . . ?
C13 O3 Mn 121.64(10) . . ?
C14 O4 C20 116.02(13) . . ?
C23 O5 Mn 123.24(11) . . ?
C25 O6 Mn 124.90(11) . . ?
O3 Mn O1 89.52(5) . . ?
O3 Mn N2 173.62(5) . . ?
O1 Mn N2 88.77(5) . . ?
O3 Mn O6 91.14(5) . . ?
O1 Mn O6 174.14(5) . . ?
N2 Mn O6 91.19(5) . . ?
O3 Mn O5 95.06(5) . . ?
O1 Mn O5 90.03(5) . . ?
N2 Mn O5 91.10(5) . . ?
O6 Mn O5 84.11(5) . . ?
O3 Mn N1 87.26(5) . . ?
O1 Mn N1 101.00(5) . . ?
N2 Mn N1 87.03(5) . . ?
O6 Mn N1 84.85(5) . . ?
O5 Mn N1 168.76(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -177.50(15) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
O1 C1 C2 C7 -7.0(2) . . . . ?
C6 C1 C2 C7 169.52(15) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C7 C2 C3 C4 -170.74(17) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 O2 -179.19(17) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
O1 C1 C6 O2 -2.6(2) . . . . ?
C2 C1 C6 O2 -179.29(13) . . . . ?
O1 C1 C6 C5 177.11(15) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
C1 C2 C7 N2 14.4(3) . . . . ?
C3 C2 C7 N2 -174.83(17) . . . . ?
N2 C8 C9 C10 72.55(17) . . . . ?
C8 C9 C10 N1 -61.18(18) . . . . ?
N1 C11 C12 C17 -168.44(15) . . . . ?
N1 C11 C12 C13 17.0(2) . . . . ?
C17 C12 C13 O3 -172.66(14) . . . . ?
C11 C12 C13 O3 1.8(2) . . . . ?
C17 C12 C13 C14 2.5(2) . . . . ?
C11 C12 C13 C14 176.97(14) . . . . ?
O3 C13 C14 O4 0.6(2) . . . . ?
C12 C13 C14 O4 -174.82(13) . . . . ?
O3 C13 C14 C15 174.56(14) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
O4 C14 C15 C16 173.19(15) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C12 0.8(2) . . . . ?
C13 C12 C17 C16 -2.6(2) . . . . ?
C11 C12 C17 C16 -177.28(15) . . . . ?
O5 C23 C24 C25 -7.6(3) . . . . ?
C22 C23 C24 C25 170.45(16) . . . . ?
C23 C24 C25 O6 3.3(3) . . . . ?
C23 C24 C25 C26 -175.79(16) . . . . ?
C12 C11 N1 C10 -172.22(15) . . . . ?
C12 C11 N1 Mn 4.0(2) . . . . ?
C9 C10 N1 C11 -136.22(16) . . . . ?
C9 C10 N1 Mn 47.58(18) . . . . ?
C2 C7 N2 C8 -165.15(16) . . . . ?
C2 C7 N2 Mn 7.3(2) . . . . ?
C9 C8 N2 C7 102.51(17) . . . . ?
C9 C8 N2 Mn -70.38(16) . . . . ?
C2 C1 O1 Mn -22.8(2) . . . . ?
C6 C1 O1 Mn 160.74(11) . . . . ?
C5 C6 O2 C18 -1.8(2) . . . . ?
C1 C6 O2 C18 177.85(13) . . . . ?
C19 C18 O2 C6 175.83(14) . . . . ?
C14 C13 O3 Mn 141.58(11) . . . . ?
C12 C13 O3 Mn -43.25(18) . . . . ?
C15 C14 O4 C20 119.13(16) . . . . ?
C13 C14 O4 C20 -66.79(19) . . . . ?
C21 C20 O4 C14 146.49(15) . . . . ?
C24 C23 O5 Mn -17.6(2) . . . . ?
C22 C23 O5 Mn 164.33(12) . . . . ?
C24 C25 O6 Mn 28.2(2) . . . . ?
C26 C25 O6 Mn -152.71(12) . . . . ?
C13 O3 Mn O1 -53.23(11) . . . . ?
C13 O3 Mn O6 132.59(11) . . . . ?
C13 O3 Mn O5 -143.22(11) . . . . ?
C13 O3 Mn N1 47.81(11) . . . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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 1908184'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_shelx               
;
PROBLEM: Short Inter D...A Contact O8 .. O8 .. 1.49 Ang.
RESPONSE: water molecule disordered over a inversion centre
;
_vrf_PLAT881_shelx               
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents Please Check
RESPONSE: Twin data HKLF5
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H47 Mn N2 O7.50'
_chemical_formula_weight         634.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2610(16)
_cell_length_b                   10.8556(15)
_cell_length_c                   14.6929(15)
_cell_angle_alpha                81.588(10)
_cell_angle_beta                 85.042(10)
_cell_angle_gamma                85.486(12)
_cell_volume                     1609.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    130.01(10)
_cell_measurement_reflns_used    970
_cell_measurement_theta_min      7.8550
_cell_measurement_theta_max      28.7920
_cell_oxdiff_twin_number         2
loop_
_cell_oxdiff_twin_id
_cell_oxdiff_twin_matrix_11
_cell_oxdiff_twin_matrix_12
_cell_oxdiff_twin_matrix_13
_cell_oxdiff_twin_matrix_21
_cell_oxdiff_twin_matrix_22
_cell_oxdiff_twin_matrix_23
_cell_oxdiff_twin_matrix_31
_cell_oxdiff_twin_matrix_32
_cell_oxdiff_twin_matrix_33
1 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.9921 0.0168 -0.0133 -0.0166 1.0052 -0.0020 0.0240 0.0014 1.0001

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.58041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130.01(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7657
_diffrn_reflns_av_unetI/netI     0.0845
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.165
_diffrn_reflns_theta_max         29.074
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7657
_reflns_number_gt                4611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component 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)+(0.1545P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7657
_refine_ls_number_parameters     403
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2389
_refine_ls_wR_factor_gt          0.2068
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
C1 C 0.4405(5) 0.3303(4) 0.0999(3) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.3630(5) 0.2434(4) 0.0685(3) 0.0300(10) Uani 1 1 d . . . . .
C3 C 0.4166(5) 0.1742(4) 0.0000(3) 0.0361(11) Uani 1 1 d . . . . .
H3 H 0.3677 0.1154 -0.0192 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5425(6) 0.1925(5) -0.0398(3) 0.0444(13) Uani 1 1 d . . . . .
H4 H 0.5777 0.1455 -0.0852 0.053 Uiso 1 1 calc R U . . .
C5 C 0.6152(5) 0.2789(4) -0.0129(3) 0.0382(11) Uani 1 1 d . . . . .
H5 H 0.6981 0.2928 -0.0419 0.046 Uiso 1 1 calc R U . . .
C6 C 0.5660(5) 0.3468(4) 0.0579(3) 0.0285(10) Uani 1 1 d . . . . .
C7 C 0.6476(5) 0.4389(4) 0.0826(3) 0.0298(10) Uani 1 1 d . . . . .
H7 H 0.7191 0.4621 0.0422 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7121(5) 0.5881(4) 0.1692(3) 0.0342(11) Uani 1 1 d . . . . .
H8A H 0.6577 0.6631 0.1785 0.041 Uiso 1 1 calc R U . . .
H8B H 0.7698 0.6074 0.1139 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7946(5) 0.5498(4) 0.2517(3) 0.0332(10) Uani 1 1 d . . . . .
H9A H 0.8726 0.5011 0.2321 0.040 Uiso 1 1 calc R U . . .
H9B H 0.8226 0.6245 0.2712 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7234(4) 0.4739(4) 0.3342(3) 0.0275(9) Uani 1 1 d . . . . .
H10A H 0.7344 0.3860 0.3276 0.033 Uiso 1 1 calc R U . . .
H10B H 0.7615 0.4850 0.3904 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5378(4) 0.5896(3) 0.3973(3) 0.0246(9) Uani 1 1 d . . . . .
H11 H 0.5918 0.6026 0.4423 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4123(4) 0.6555(3) 0.3971(2) 0.0212(8) Uani 1 1 d . . . . .
C13 C 0.3358(4) 0.6659(3) 0.3201(2) 0.0221(9) Uani 1 1 d . . . . .
C14 C 0.2203(4) 0.7457(3) 0.3202(3) 0.0243(9) Uani 1 1 d . . . . .
C15 C 0.1796(4) 0.8075(4) 0.3946(3) 0.0274(9) Uani 1 1 d . . . . .
H15 H 0.1017 0.8575 0.3945 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2567(5) 0.7940(4) 0.4703(3) 0.0286(10) Uani 1 1 d . . . . .
H16 H 0.2291 0.8352 0.5205 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3698(4) 0.7226(4) 0.4716(3) 0.0256(9) Uani 1 1 d . . . . .
H17 H 0.4207 0.7170 0.5216 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1521(6) 0.1635(5) 0.0751(3) 0.0479(14) Uani 1 1 d . . . . .
H18A H 0.1806 0.0758 0.0871 0.057 Uiso 1 1 calc R U . . .
H18B H 0.1497 0.1872 0.0090 0.057 Uiso 1 1 calc R U . . .
C19 C 0.0202(6) 0.1862(6) 0.1217(4) 0.0582(16) Uani 1 1 d . . . . .
H19A H 0.0211 0.1536 0.1861 0.087 Uiso 1 1 calc R U . . .
H19B H -0.0428 0.1454 0.0942 0.087 Uiso 1 1 calc R U . . .
H19C H -0.0030 0.2743 0.1151 0.087 Uiso 1 1 calc R U . . .
C20 C 0.0409(5) 0.8367(4) 0.2338(3) 0.0366(11) Uani 1 1 d . . . . .
H20A H 0.0612 0.9206 0.2405 0.044 Uiso 1 1 calc R U . . .
H20B H -0.0265 0.8100 0.2814 0.044 Uiso 1 1 calc R U . . .
C21 C -0.0065(5) 0.8349(5) 0.1395(3) 0.0425(12) Uani 1 1 d . . . . .
H21A H 0.0602 0.8632 0.0929 0.064 Uiso 1 1 calc R U . . .
H21B H -0.0847 0.8889 0.1325 0.064 Uiso 1 1 calc R U . . .
H21C H -0.0250 0.7513 0.1333 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1608(4) 0.2670(4) 0.4112(3) 0.0234(8) Uani 1 1 d . . . . .
C23 C 0.3040(4) 0.2731(4) 0.3727(3) 0.0237(9) Uani 1 1 d . . . . .
C24 C 0.3784(4) 0.1678(4) 0.3498(3) 0.0249(9) Uani 1 1 d . . . . .
H24 H 0.3396 0.0919 0.3610 0.030 Uiso 1 1 calc R U . . .
C25 C 0.5077(4) 0.1686(4) 0.3109(2) 0.0232(9) Uani 1 1 d . . . . .
C26 C 0.5844(5) 0.0462(4) 0.2943(3) 0.0304(10) Uani 1 1 d . . . . .
C27 C 0.1455(5) 0.3236(4) 0.5022(3) 0.0363(11) Uani 1 1 d . . . . .
H27A H 0.1988 0.2742 0.5464 0.054 Uiso 1 1 calc R U . . .
H27B H 0.0553 0.3244 0.5259 0.054 Uiso 1 1 calc R U . . .
H27C H 0.1728 0.4074 0.4909 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1137(5) 0.1358(4) 0.4282(3) 0.0358(11) Uani 1 1 d . . . . .
H28A H 0.1246 0.1003 0.3717 0.054 Uiso 1 1 calc R U . . .
H28B H 0.0227 0.1390 0.4499 0.054 Uiso 1 1 calc R U . . .
H28C H 0.1639 0.0852 0.4737 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0780(5) 0.3484(5) 0.3414(3) 0.0397(11) Uani 1 1 d . . . . .
H29A H 0.1020 0.4330 0.3352 0.060 Uiso 1 1 calc R U . . .
H29B H -0.0131 0.3448 0.3624 0.060 Uiso 1 1 calc R U . . .
H29C H 0.0927 0.3185 0.2828 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5111(7) -0.0209(5) 0.2325(4) 0.0615(17) Uani 1 1 d . . . . .
H30A H 0.4972 0.0330 0.1758 0.092 Uiso 1 1 calc R U . . .
H30B H 0.4279 -0.0427 0.2633 0.092 Uiso 1 1 calc R U . . .
H30C H 0.5618 -0.0953 0.2195 0.092 Uiso 1 1 calc R U . . .
C31 C 0.7224(6) 0.0713(5) 0.2528(5) 0.071(2) Uani 1 1 d . . . . .
H31A H 0.7774 -0.0046 0.2605 0.107 Uiso 1 1 calc R U . . .
H31B H 0.7570 0.1325 0.2834 0.107 Uiso 1 1 calc R U . . .
H31C H 0.7198 0.1020 0.1882 0.107 Uiso 1 1 calc R U . . .
C32 C 0.5960(6) -0.0385(5) 0.3864(3) 0.0456(13) Uani 1 1 d . . . . .
H32A H 0.6488 -0.1131 0.3767 0.068 Uiso 1 1 calc R U . . .
H32B H 0.5103 -0.0600 0.4123 0.068 Uiso 1 1 calc R U . . .
H32C H 0.6362 0.0045 0.4281 0.068 Uiso 1 1 calc R U . . .
N1 N 0.6278(4) 0.4898(3) 0.1557(2) 0.0248(8) Uani 1 1 d . . . . .
N2 N 0.5835(4) 0.5134(3) 0.3408(2) 0.0241(7) Uani 1 1 d . . . . .
O1 O 0.3847(3) 0.3931(3) 0.16498(18) 0.0281(7) Uani 1 1 d . . . . .
O2 O 0.2402(3) 0.2368(3) 0.1105(2) 0.0374(8) Uani 1 1 d . . . . .
O3 O 0.3695(3) 0.6102(2) 0.24783(17) 0.0252(6) Uani 1 1 d . . . . .
O4 O 0.1539(3) 0.7550(3) 0.24208(18) 0.0302(7) Uani 1 1 d . . . . .
O5 O 0.3456(3) 0.3825(2) 0.36067(19) 0.0261(6) Uani 1 1 d . . . . .
O6 O 0.5683(3) 0.2674(2) 0.28692(18) 0.0240(6) Uani 1 1 d . . . . .
O7 O 0.1418(4) 0.5358(3) 0.1366(2) 0.0411(8) Uani 1 1 d D . . . .
O8 O 0.9466(10) 0.5351(11) 0.0248(6) 0.082(3) Uani 0.5 1 d . . P . .
Mn1 Mn 0.47546(6) 0.44702(5) 0.25522(4) 0.0220(2) Uani 1 1 d . . . . .
H7A H 0.178(5) 0.590(3) 0.156(3) 0.033 Uiso 1 1 d D U . . .
H7B H 0.201(3) 0.481(3) 0.137(3) 0.033 Uiso 1 1 d D 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
C1 O1 1.320(5) . ?
C1 C6 1.392(6) . ?
C1 C2 1.429(5) . ?
C2 O2 1.357(6) . ?
C2 C3 1.393(6) . ?
C3 C4 1.389(7) . ?
C4 C5 1.365(7) . ?
C5 C6 1.398(6) . ?
C6 C7 1.457(6) . ?
C7 N1 1.272(5) . ?
C8 N1 1.470(5) . ?
C8 C9 1.528(6) . ?
C9 C10 1.527(6) . ?
C10 N2 1.465(6) . ?
C11 N2 1.291(5) . ?
C11 C12 1.424(6) . ?
C12 C13 1.418(5) . ?
C12 C17 1.420(5) . ?
C13 O3 1.305(4) . ?
C13 C14 1.412(6) . ?
C14 O4 1.372(4) . ?
C14 C15 1.382(5) . ?
C15 C16 1.405(6) . ?
C16 C17 1.344(6) . ?
C18 O2 1.426(5) . ?
C18 C19 1.482(8) . ?
C20 O4 1.407(6) . ?
C20 C21 1.510(6) . ?
C22 C28 1.519(5) . ?
C22 C29 1.524(6) . ?
C22 C23 1.532(6) . ?
C22 C27 1.541(5) . ?
C23 O5 1.277(4) . ?
C23 C24 1.389(6) . ?
C24 C25 1.399(6) . ?
C25 O6 1.271(4) . ?
C25 C26 1.531(6) . ?
C26 C31 1.521(7) . ?
C26 C30 1.522(6) . ?
C26 C32 1.529(7) . ?
N1 Mn1 2.078(3) . ?
N2 Mn1 1.990(3) . ?
O1 Mn1 1.869(2) . ?
O3 Mn1 1.998(3) . ?
O5 Mn1 2.034(3) . ?
O6 Mn1 2.108(3) . ?
O8 O8 1.486(18) 2_765 ?

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 C1 C6 124.7(3) . . ?
O1 C1 C2 116.8(4) . . ?
C6 C1 C2 118.5(4) . . ?
O2 C2 C3 125.8(4) . . ?
O2 C2 C1 114.7(4) . . ?
C3 C2 C1 119.5(4) . . ?
C4 C3 C2 120.3(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 120.4(5) . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 C7 121.5(4) . . ?
C5 C6 C7 117.8(4) . . ?
N1 C7 C6 124.6(4) . . ?
N1 C8 C9 112.3(3) . . ?
C10 C9 C8 114.2(4) . . ?
N2 C10 C9 110.6(4) . . ?
N2 C11 C12 125.9(3) . . ?
C13 C12 C17 119.7(4) . . ?
C13 C12 C11 121.3(3) . . ?
C17 C12 C11 118.7(3) . . ?
O3 C13 C14 118.6(3) . . ?
O3 C13 C12 123.6(4) . . ?
C14 C13 C12 117.8(3) . . ?
O4 C14 C15 124.0(4) . . ?
O4 C14 C13 114.6(3) . . ?
C15 C14 C13 121.3(4) . . ?
C14 C15 C16 119.4(4) . . ?
C17 C16 C15 121.2(4) . . ?
C16 C17 C12 120.5(4) . . ?
O2 C18 C19 107.9(4) . . ?
O4 C20 C21 107.7(4) . . ?
C28 C22 C29 109.4(4) . . ?
C28 C22 C23 113.8(4) . . ?
C29 C22 C23 107.0(3) . . ?
C28 C22 C27 109.6(3) . . ?
C29 C22 C27 108.6(4) . . ?
C23 C22 C27 108.2(3) . . ?
O5 C23 C24 124.0(4) . . ?
O5 C23 C22 114.2(4) . . ?
C24 C23 C22 121.7(3) . . ?
C23 C24 C25 124.3(4) . . ?
O6 C25 C24 123.7(4) . . ?
O6 C25 C26 116.1(4) . . ?
C24 C25 C26 120.2(3) . . ?
C31 C26 C30 111.6(5) . . ?
C31 C26 C32 107.8(5) . . ?
C30 C26 C32 108.1(4) . . ?
C31 C26 C25 110.2(4) . . ?
C30 C26 C25 109.8(4) . . ?
C32 C26 C25 109.3(3) . . ?
C7 N1 C8 119.1(4) . . ?
C7 N1 Mn1 123.1(3) . . ?
C8 N1 Mn1 117.7(3) . . ?
C11 N2 C10 120.3(3) . . ?
C11 N2 Mn1 124.0(3) . . ?
C10 N2 Mn1 115.7(2) . . ?
C1 O1 Mn1 124.1(3) . . ?
C2 O2 C18 117.8(3) . . ?
C13 O3 Mn1 122.5(2) . . ?
C14 O4 C20 118.9(3) . . ?
C23 O5 Mn1 124.1(2) . . ?
C25 O6 Mn1 124.2(3) . . ?
O1 Mn1 N2 174.15(13) . . ?
O1 Mn1 O3 92.47(12) . . ?
N2 Mn1 O3 86.93(13) . . ?
O1 Mn1 O5 93.92(12) . . ?
N2 Mn1 O5 91.87(12) . . ?
O3 Mn1 O5 87.28(12) . . ?
O1 Mn1 N1 88.84(12) . . ?
N2 Mn1 N1 85.57(13) . . ?
O3 Mn1 N1 101.15(12) . . ?
O5 Mn1 N1 171.03(13) . . ?
O1 Mn1 O6 91.05(12) . . ?
N2 Mn1 O6 90.56(12) . . ?
O3 Mn1 O6 169.46(11) . . ?
O5 Mn1 O6 82.57(11) . . ?
N1 Mn1 O6 88.85(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
O1 C1 C2 O2 0.1(6) . . . . ?
C6 C1 C2 O2 -177.4(4) . . . . ?
O1 C1 C2 C3 -179.9(4) . . . . ?
C6 C1 C2 C3 2.6(6) . . . . ?
O2 C2 C3 C4 177.8(5) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 2.7(8) . . . . ?
O1 C1 C6 C5 -177.7(4) . . . . ?
C2 C1 C6 C5 -0.5(6) . . . . ?
O1 C1 C6 C7 -0.8(7) . . . . ?
C2 C1 C6 C7 176.4(4) . . . . ?
C4 C5 C6 C1 -2.2(7) . . . . ?
C4 C5 C6 C7 -179.2(4) . . . . ?
C1 C6 C7 N1 17.0(7) . . . . ?
C5 C6 C7 N1 -166.0(4) . . . . ?
N1 C8 C9 C10 -38.0(6) . . . . ?
C8 C9 C10 N2 -33.2(5) . . . . ?
N2 C11 C12 C13 -15.1(6) . . . . ?
N2 C11 C12 C17 171.5(4) . . . . ?
C17 C12 C13 O3 178.0(3) . . . . ?
C11 C12 C13 O3 4.7(5) . . . . ?
C17 C12 C13 C14 1.3(5) . . . . ?
C11 C12 C13 C14 -172.1(3) . . . . ?
O3 C13 C14 O4 0.7(5) . . . . ?
C12 C13 C14 O4 177.6(3) . . . . ?
O3 C13 C14 C15 -179.9(3) . . . . ?
C12 C13 C14 C15 -3.0(5) . . . . ?
O4 C14 C15 C16 -178.4(3) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C12 -2.0(6) . . . . ?
C13 C12 C17 C16 1.1(6) . . . . ?
C11 C12 C17 C16 174.7(4) . . . . ?
C28 C22 C23 O5 -178.1(3) . . . . ?
C29 C22 C23 O5 60.9(4) . . . . ?
C27 C22 C23 O5 -56.0(4) . . . . ?
C28 C22 C23 C24 4.4(5) . . . . ?
C29 C22 C23 C24 -116.6(4) . . . . ?
C27 C22 C23 C24 126.5(4) . . . . ?
O5 C23 C24 C25 0.1(6) . . . . ?
C22 C23 C24 C25 177.3(4) . . . . ?
C23 C24 C25 O6 -4.7(6) . . . . ?
C23 C24 C25 C26 175.8(4) . . . . ?
O6 C25 C26 C31 1.1(6) . . . . ?
C24 C25 C26 C31 -179.3(4) . . . . ?
O6 C25 C26 C30 -122.1(4) . . . . ?
C24 C25 C26 C30 57.4(5) . . . . ?
O6 C25 C26 C32 119.5(4) . . . . ?
C24 C25 C26 C32 -61.0(5) . . . . ?
C6 C7 N1 C8 -175.6(4) . . . . ?
C6 C7 N1 Mn1 1.3(6) . . . . ?
C9 C8 N1 C7 -115.4(5) . . . . ?
C9 C8 N1 Mn1 67.5(5) . . . . ?
C12 C11 N2 C10 165.8(4) . . . . ?
C12 C11 N2 Mn1 -11.9(5) . . . . ?
C9 C10 N2 C11 -98.8(4) . . . . ?
C9 C10 N2 Mn1 79.1(3) . . . . ?
C6 C1 O1 Mn1 -34.2(6) . . . . ?
C2 C1 O1 Mn1 148.6(3) . . . . ?
C3 C2 O2 C18 -7.5(7) . . . . ?
C1 C2 O2 C18 172.6(4) . . . . ?
C19 C18 O2 C2 -171.4(4) . . . . ?
C14 C13 O3 Mn1 -152.7(3) . . . . ?
C12 C13 O3 Mn1 30.6(5) . . . . ?
C15 C14 O4 C20 3.4(6) . . . . ?
C13 C14 O4 C20 -177.1(4) . . . . ?
C21 C20 O4 C14 176.3(3) . . . . ?
C24 C23 O5 Mn1 32.8(5) . . . . ?
C22 C23 O5 Mn1 -144.6(3) . . . . ?
C24 C25 O6 Mn1 -22.9(5) . . . . ?
C26 C25 O6 Mn1 156.6(3) . . . . ?
C1 O1 Mn1 O3 140.2(3) . . . . ?
C1 O1 Mn1 O5 -132.3(3) . . . . ?
C1 O1 Mn1 N1 39.1(3) . . . . ?
C1 O1 Mn1 O6 -49.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O8 0.93 2.50 3.320(11) 146.5 .
C8 H8B O8 0.97 2.30 3.143(11) 144.9 .
C10 H10A O6 0.97 2.38 3.041(4) 124.9 .
O7 H7A O3 0.818(10) 2.52(3) 3.182(4) 139(4) .
O7 H7A O4 0.818(10) 2.32(3) 3.039(4) 147(5) .
O7 H7B O1 0.815(10) 2.09(2) 2.858(5) 156(5) .
C7 H7 O8 0.93 2.50 3.320(11) 146.5 .
C8 H8B O8 0.97 2.30 3.143(11) 144.9 .
C10 H10A O6 0.97 2.38 3.041(4) 124.9 .
O7 H7A O3 0.818(10) 2.52(3) 3.182(4) 139(4) .
O7 H7A O4 0.818(10) 2.32(3) 3.039(4) 147(5) .
O7 H7B O1 0.815(10) 2.09(2) 2.858(5) 156(5) .

_refine_diff_density_max         1.296
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.117

