# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_q45a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H63 B F3 Mn N9 O7 S'
_chemical_formula_weight         1164.99

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   17.6494(7)
_cell_length_b                   14.7986(6)
_cell_length_c                   21.9268(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.258(2)
_cell_angle_gamma                90
_cell_volume                     5717.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8872
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      69.96

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             2436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.808
_shelx_estimated_absorpt_T_min   0.577
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35297
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.308
_diffrn_reflns_theta_max         69.956
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10378
_reflns_number_gt                8734
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0602P)²+3.2180P] 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         10378
_refine_ls_number_parameters     734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.50216(2) 0.75111(2) 0.09827(2) 0.01501(9) Uani 1 1 d . . . . .
B1 B 0.31812(13) 0.75910(15) 0.08405(11) 0.0163(4) Uani 1 1 d . . . . .
H1B H 0.2583(13) 0.7623(15) 0.0795(11) 0.011(5) Uiso 1 1 d . . . . .
O1D O 0.56950(9) 0.76956(10) 0.18245(7) 0.0229(3) Uani 1 1 d . . . . .
O1E O 0.57286(8) 0.84275(10) 0.05132(7) 0.0216(3) Uani 1 1 d . . . . .
O1F O 0.56707(8) 0.63104(10) 0.07541(7) 0.0217(3) Uani 1 1 d . . . . .
N1A N 0.34860(9) 0.76430(11) 0.01876(8) 0.0162(3) Uani 1 1 d . . . . .
N2A N 0.42453(10) 0.75415(11) 0.00904(8) 0.0169(3) Uani 1 1 d . . . . .
N1B N 0.34320(9) 0.66984(11) 0.11603(8) 0.0164(3) Uani 1 1 d . . . . .
N2B N 0.41732(9) 0.65540(12) 0.13520(8) 0.0176(3) Uani 1 1 d . . . . .
N1C N 0.34736(9) 0.84084(11) 0.12295(8) 0.0164(3) Uani 1 1 d . . . . .
N2C N 0.42317(9) 0.85861(11) 0.13414(8) 0.0164(3) Uani 1 1 d . . . . .
N1D N 0.66432(11) 0.77683(13) 0.25617(9) 0.0260(4) Uani 1 1 d . . . . .
N1E N 0.65956(11) 0.90686(12) -0.00694(9) 0.0230(4) Uani 1 1 d . . . . .
N1F N 0.64527(10) 0.51039(12) 0.06824(9) 0.0227(4) Uani 1 1 d . . . . .
C1A C 0.43188(12) 0.77171(13) -0.05082(9) 0.0175(4) Uani 1 1 d . . . . .
C2A C 0.36117(12) 0.79452(14) -0.07882(10) 0.0194(4) Uani 1 1 d . . . . .
H2A H 0.3507 0.8108 -0.1204 0.023 Uiso 1 1 calc R U . . .
C3A C 0.30986(12) 0.78852(13) -0.03397(10) 0.0181(4) Uani 1 1 d . . . . .
C4A C 0.50367(12) 0.76344(14) -0.08186(10) 0.0185(4) Uani 1 1 d . . . . .
C5A C 0.56306(12) 0.70824(14) -0.05918(10) 0.0212(4) Uani 1 1 d . . . . .
H5A H 0.5576 0.6749 -0.0227 0.025 Uiso 1 1 calc R U . . .
C6A C 0.62981(13) 0.70145(16) -0.08927(11) 0.0258(5) Uani 1 1 d . . . . .
H6A H 0.6701 0.6646 -0.0728 0.031 Uiso 1 1 calc R U . . .
C7A C 0.63812(13) 0.74830(15) -0.14345(11) 0.0281(5) Uani 1 1 d . . . . .
H7A H 0.6839 0.7439 -0.1640 0.034 Uiso 1 1 calc R U . . .
C8A C 0.57875(14) 0.80162(16) -0.16716(11) 0.0285(5) Uani 1 1 d . . . . .
H8A H 0.5837 0.8329 -0.2046 0.034 Uiso 1 1 calc R U . . .
C9A C 0.51211(13) 0.80967(14) -0.13667(10) 0.0230(4) Uani 1 1 d . . . . .
H9A H 0.4721 0.8468 -0.1532 0.028 Uiso 1 1 calc R U . . .
C11A C 0.22704(12) 0.80739(15) -0.04028(9) 0.0202(4) Uani 1 1 d . . . . .
C12A C 0.20298(13) 0.89004(16) -0.06520(10) 0.0248(5) Uani 1 1 d . . . . .
H12A H 0.2393 0.9327 -0.0776 0.030 Uiso 1 1 calc R U . . .
C13A C 0.12563(14) 0.91033(18) -0.07202(11) 0.0311(5) Uani 1 1 d . . . . .
H13A H 0.1096 0.9668 -0.0888 0.037 Uiso 1 1 calc R U . . .
C14A C 0.07241(14) 0.8487(2) -0.05444(12) 0.0347(6) Uani 1 1 d . . . . .
H14A H 0.0199 0.8629 -0.0588 0.042 Uiso 1 1 calc R U . . .
C15A C 0.09586(13) 0.76574(18) -0.03033(11) 0.0305(5) Uani 1 1 d . . . . .
H15A H 0.0592 0.7230 -0.0186 0.037 Uiso 1 1 calc R U . . .
C16A C 0.17277(13) 0.74505(15) -0.02323(10) 0.0243(5) Uani 1 1 d . . . . .
H16A H 0.1884 0.6882 -0.0067 0.029 Uiso 1 1 calc R U . . .
C1B C 0.42104(12) 0.57107(14) 0.15798(9) 0.0179(4) Uani 1 1 d . . . . .
C2B C 0.34956(12) 0.53064(13) 0.15243(10) 0.0191(4) Uani 1 1 d . . . . .
H2B H 0.3368 0.4710 0.1641 0.023 Uiso 1 1 calc R U . . .
C3B C 0.30104(12) 0.59499(14) 0.12648(9) 0.0183(4) Uani 1 1 d . . . . .
C4B C 0.49139(11) 0.53350(14) 0.18804(9) 0.0190(4) Uani 1 1 d . . . . .
C5B C 0.53285(13) 0.58342(15) 0.23259(10) 0.0234(4) Uani 1 1 d . . . . .
H5B H 0.5168 0.6426 0.2426 0.028 Uiso 1 1 calc R U . . .
C6B C 0.59748(13) 0.54679(16) 0.26238(11) 0.0285(5) Uani 1 1 d . . . . .
H6B H 0.6260 0.5817 0.2919 0.034 Uiso 1 1 calc R U . . .
C7B C 0.62041(13) 0.45971(16) 0.24923(11) 0.0285(5) Uani 1 1 d . . . . .
H7B H 0.6643 0.4346 0.2699 0.034 Uiso 1 1 calc R U . . .
C8B C 0.57868(12) 0.40942(15) 0.20563(11) 0.0254(5) Uani 1 1 d . . . . .
H8B H 0.5939 0.3495 0.1966 0.030 Uiso 1 1 calc R U . . .
C9B C 0.51484(12) 0.44615(14) 0.17513(10) 0.0207(4) Uani 1 1 d . . . . .
H9B H 0.4869 0.4113 0.1452 0.025 Uiso 1 1 calc R U . . .
C11B C 0.21856(12) 0.58683(14) 0.11160(10) 0.0199(4) Uani 1 1 d . . . . .
C12B C 0.19154(13) 0.51640(15) 0.07407(11) 0.0241(4) Uani 1 1 d . . . . .
H12B H 0.2263 0.4746 0.0584 0.029 Uiso 1 1 calc R U . . .
C13B C 0.11436(14) 0.50665(17) 0.05937(12) 0.0316(5) Uani 1 1 d . . . . .
H13B H 0.0968 0.4588 0.0334 0.038 Uiso 1 1 calc R U . . .
C14B C 0.06306(13) 0.56648(18) 0.08252(12) 0.0322(5) Uani 1 1 d . . . . .
H14B H 0.0103 0.5601 0.0724 0.039 Uiso 1 1 calc R U . . .
C15B C 0.08927(13) 0.63605(16) 0.12075(12) 0.0302(5) Uani 1 1 d . . . . .
H15B H 0.0542 0.6769 0.1370 0.036 Uiso 1 1 calc R U . . .
C16B C 0.16619(13) 0.64622(15) 0.13534(11) 0.0247(5) Uani 1 1 d . . . . .
H16B H 0.1834 0.6939 0.1616 0.030 Uiso 1 1 calc R U . . .
C1C C 0.42768(12) 0.92569(14) 0.17561(9) 0.0187(4) Uani 1 1 d . . . . .
C2C C 0.35455(12) 0.95116(14) 0.19115(10) 0.0208(4) Uani 1 1 d . . . . .
H2C H 0.3417 0.9967 0.2193 0.025 Uiso 1 1 calc R U . . .
C3C C 0.30526(12) 0.89626(13) 0.15709(9) 0.0183(4) Uani 1 1 d . . . . .
C4C C 0.49996(12) 0.96619(14) 0.19973(10) 0.0206(4) Uani 1 1 d . . . . .
C5C C 0.56390(12) 0.96991(14) 0.16548(10) 0.0223(4) Uani 1 1 d . . . . .
H5C H 0.5614 0.9470 0.1249 0.027 Uiso 1 1 calc R U . . .
C6C C 0.63149(13) 1.00678(15) 0.19001(11) 0.0260(5) Uani 1 1 d . . . . .
H6C H 0.6752 1.0074 0.1666 0.031 Uiso 1 1 calc R U . . .
C7C C 0.63510(14) 1.04267(16) 0.24875(12) 0.0308(5) Uani 1 1 d . . . . .
H7C H 0.6812 1.0678 0.2655 0.037 Uiso 1 1 calc R U . . .
C8C C 0.57139(15) 1.04161(17) 0.28261(12) 0.0320(5) Uani 1 1 d . . . . .
H8C H 0.5734 1.0672 0.3224 0.038 Uiso 1 1 calc R U . . .
C9C C 0.50429(13) 1.00308(15) 0.25855(11) 0.0263(5) Uani 1 1 d . . . . .
H9C H 0.4610 1.0018 0.2823 0.032 Uiso 1 1 calc R U . . .
C11C C 0.22134(12) 0.89500(13) 0.15749(10) 0.0200(4) Uani 1 1 d . . . . .
C12C C 0.17421(13) 0.90832(15) 0.10517(10) 0.0240(4) Uani 1 1 d . . . . .
H12C H 0.1957 0.9157 0.0667 0.029 Uiso 1 1 calc R U . . .
C13C C 0.09604(13) 0.91083(16) 0.10882(12) 0.0297(5) Uani 1 1 d . . . . .
H13C H 0.0643 0.9211 0.0730 0.036 Uiso 1 1 calc R U . . .
C14C C 0.06393(13) 0.89842(16) 0.16456(12) 0.0306(5) Uani 1 1 d . . . . .
H14C H 0.0104 0.9003 0.1670 0.037 Uiso 1 1 calc R U . . .
C15C C 0.11051(13) 0.88327(16) 0.21652(11) 0.0296(5) Uani 1 1 d . . . . .
H15C H 0.0887 0.8733 0.2546 0.036 Uiso 1 1 calc R U . . .
C16C C 0.18881(13) 0.88254(15) 0.21346(11) 0.0250(5) Uani 1 1 d . . . . .
H16C H 0.2204 0.8735 0.2495 0.030 Uiso 1 1 calc R U . . .
C1D C 0.63735(13) 0.76543(14) 0.19889(10) 0.0220(4) Uani 1 1 d . . . . .
H1D H 0.6726 0.7533 0.1687 0.026 Uiso 1 1 calc R U . . .
C2D C 0.74416(16) 0.7646(2) 0.27339(15) 0.0440(7) Uani 1 1 d . . . . .
H2DA H 0.7717 0.7506 0.2370 0.066 Uiso 1 1 calc R U . . .
H2DB H 0.7502 0.7147 0.3026 0.066 Uiso 1 1 calc R U . . .
H2DC H 0.7646 0.8202 0.2922 0.066 Uiso 1 1 calc R U . . .
C3D C 0.61480(16) 0.79790(18) 0.30491(11) 0.0355(6) Uani 1 1 d . . . . .
H3DA H 0.5626 0.8047 0.2879 0.053 Uiso 1 1 calc R U . . .
H3DB H 0.6314 0.8544 0.3248 0.053 Uiso 1 1 calc R U . . .
H3DC H 0.6170 0.7488 0.3350 0.053 Uiso 1 1 calc R U . . .
C1E C 0.63519(12) 0.84110(14) 0.02745(10) 0.0204(4) Uani 1 1 d . . . . .
H1E H 0.6668 0.7898 0.0344 0.025 Uiso 1 1 calc R U . . .
C2E C 0.73081(14) 0.89913(17) -0.03683(12) 0.0316(5) Uani 1 1 d . . . . .
H2EA H 0.7567 0.8433 -0.0236 0.047 Uiso 1 1 calc R U . . .
H2EB H 0.7632 0.9511 -0.0258 0.047 Uiso 1 1 calc R U . . .
H2EC H 0.7206 0.8978 -0.0812 0.047 Uiso 1 1 calc R U . . .
C3E C 0.61225(14) 0.98607(16) -0.02106(12) 0.0306(5) Uani 1 1 d . . . . .
H3EA H 0.5664 0.9831 0.0021 0.046 Uiso 1 1 calc R U . . .
H3EB H 0.5979 0.9871 -0.0649 0.046 Uiso 1 1 calc R U . . .
H3EC H 0.6407 1.0410 -0.0098 0.046 Uiso 1 1 calc R U . . .
C1F C 0.62062(12) 0.58323(14) 0.09585(10) 0.0215(4) Uani 1 1 d . . . . .
H1F H 0.6454 0.6001 0.1337 0.026 Uiso 1 1 calc R U . . .
C2F C 0.71038(15) 0.45958(16) 0.09335(13) 0.0350(6) Uani 1 1 d . . . . .
H2FA H 0.7291 0.4870 0.1320 0.052 Uiso 1 1 calc R U . . .
H2FB H 0.7507 0.4606 0.0644 0.052 Uiso 1 1 calc R U . . .
H2FC H 0.6953 0.3969 0.1006 0.052 Uiso 1 1 calc R U . . .
C3F C 0.60979(16) 0.47907(18) 0.01082(13) 0.0384(6) Uani 1 1 d . . . . .
H3FA H 0.5669 0.5185 -0.0013 0.058 Uiso 1 1 calc R U . . .
H3FB H 0.5916 0.4171 0.0157 0.058 Uiso 1 1 calc R U . . .
H3FC H 0.6469 0.4805 -0.0208 0.058 Uiso 1 1 calc R U . . .
S S 0.81857(3) 0.67410(4) 0.07850(3) 0.02928(14) Uani 1 1 d . . . . .
O11 O 0.77021(10) 0.68575(12) 0.02430(9) 0.0382(4) Uani 1 1 d . . . . .
O12 O 0.77941(11) 0.66356(14) 0.13398(9) 0.0433(5) Uani 1 1 d . . . . .
O13 O 0.88103(12) 0.61376(18) 0.07258(10) 0.0566(6) Uani 1 1 d . . . . .
F1 F 0.90902(13) 0.7815(2) 0.14181(12) 0.0843(8) Uani 1 1 d . . . . .
F2 F 0.81107(16) 0.84851(13) 0.09831(11) 0.0770(7) Uani 1 1 d . . . . .
F3 F 0.90316(17) 0.8083(2) 0.04447(13) 0.1060(11) Uani 1 1 d . . . . .
C1 C 0.8636(2) 0.7837(3) 0.09092(16) 0.0575(9) Uani 1 1 d . . . . .
O1S O 0.1212(2) 0.1696(2) 0.1192(2) 0.1091(14) Uani 1 1 d . . . . .
C1S C 0.1220(4) 0.2646(3) 0.1144(2) 0.0892(15) Uani 1 1 d . . . . .
H1SA H 0.0714 0.2865 0.0992 0.107 Uiso 1 1 calc R U . . .
H1SB H 0.1596 0.2835 0.0850 0.107 Uiso 1 1 calc R U . . .
C2S C 0.1416(5) 0.3031(3) 0.1738(2) 0.137(3) Uani 1 1 d . . . . .
H2SA H 0.1900 0.3368 0.1730 0.164 Uiso 1 1 calc R U . . .
H2SB H 0.1014 0.3454 0.1855 0.164 Uiso 1 1 calc R U . . .
C3S C 0.1490(3) 0.2299(3) 0.2171(2) 0.0808(14) Uani 1 1 d . . . . .
H3SA H 0.1083 0.2330 0.2463 0.097 Uiso 1 1 calc R U . . .
H3SB H 0.1987 0.2327 0.2402 0.097 Uiso 1 1 calc R U . . .
C4S C 0.1424(4) 0.1459(3) 0.1808(2) 0.103(2) Uani 1 1 d . . . . .
H4SA H 0.1915 0.1135 0.1827 0.123 Uiso 1 1 calc R U . . .
H4SB H 0.1036 0.1058 0.1972 0.123 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 O1E 2.1452(15) . ?
Mn1 O1D 2.1551(15) . ?
Mn1 O1F 2.1878(14) . ?
Mn1 N2B 2.2453(17) . ?
Mn1 N2C 2.2842(17) . ?
Mn1 N2A 2.3244(18) . ?
B1 N1B 1.548(3) . ?
B1 N1C 1.552(3) . ?
B1 N1A 1.560(3) . ?
B1 H1B 1.06(2) . ?
O1D C1D 1.232(3) . ?
O1E C1E 1.245(3) . ?
O1F C1F 1.244(3) . ?
N1A C3A 1.358(3) . ?
N1A N2A 1.377(2) . ?
N2A C1A 1.351(3) . ?
N1B C3B 1.361(3) . ?
N1B N2B 1.368(2) . ?
N2B C1B 1.344(3) . ?
N1C C3C 1.359(3) . ?
N1C N2C 1.372(2) . ?
N2C C1C 1.345(3) . ?
N1D C1D 1.328(3) . ?
N1D C2D 1.449(3) . ?
N1D C3D 1.452(3) . ?
N1E C1E 1.318(3) . ?
N1E C2E 1.455(3) . ?
N1E C3E 1.462(3) . ?
N1F C1F 1.322(3) . ?
N1F C3F 1.450(3) . ?
N1F C2F 1.455(3) . ?
C1A C2A 1.400(3) . ?
C1A C4A 1.477(3) . ?
C2A C3A 1.377(3) . ?
C2A H2A 0.9500 . ?
C3A C11A 1.487(3) . ?
C4A C5A 1.398(3) . ?
C4A C9A 1.398(3) . ?
C5A C6A 1.386(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.390(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.389(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.391(3) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C11A C16A 1.396(3) . ?
C11A C12A 1.396(3) . ?
C12A C13A 1.397(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.390(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.392(3) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C1B C2B 1.395(3) . ?
C1B C4B 1.481(3) . ?
C2B C3B 1.381(3) . ?
C2B H2B 0.9500 . ?
C3B C11B 1.479(3) . ?
C4B C9B 1.391(3) . ?
C4B C5B 1.398(3) . ?
C5B C6B 1.392(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.386(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.389(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.388(3) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C11B C12B 1.395(3) . ?
C11B C16B 1.397(3) . ?
C12B C13B 1.389(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.383(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.390(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.385(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C1C C2C 1.405(3) . ?
C1C C4C 1.480(3) . ?
C2C C3C 1.379(3) . ?
C2C H2C 0.9500 . ?
C3C C11C 1.482(3) . ?
C4C C5C 1.392(3) . ?
C4C C9C 1.399(3) . ?
C5C C6C 1.392(3) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.391(4) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.382(4) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.391(3) . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
C11C C12C 1.392(3) . ?
C11C C16C 1.396(3) . ?
C12C C13C 1.387(3) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.388(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.385(4) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.387(3) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C1D H1D 0.9500 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3D H3DA 0.9800 . ?
C3D H3DB 0.9800 . ?
C3D H3DC 0.9800 . ?
C1E H1E 0.9500 . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C3E H3EA 0.9800 . ?
C3E H3EB 0.9800 . ?
C3E H3EC 0.9800 . ?
C1F H1F 0.9500 . ?
C2F H2FA 0.9800 . ?
C2F H2FB 0.9800 . ?
C2F H2FC 0.9800 . ?
C3F H3FA 0.9800 . ?
C3F H3FB 0.9800 . ?
C3F H3FC 0.9800 . ?
S O13 1.430(2) . ?
S O11 1.4337(19) . ?
S O12 1.441(2) . ?
S C1 1.820(3) . ?
F1 C1 1.337(4) . ?
F2 C1 1.351(5) . ?
F3 C1 1.318(4) . ?
O1S C1S 1.411(5) . ?
O1S C4S 1.423(6) . ?
C1S C2S 1.447(7) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.441(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.477(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1E Mn1 O1D 91.34(6) . . ?
O1E Mn1 O1F 94.42(6) . . ?
O1D Mn1 O1F 91.64(6) . . ?
O1E Mn1 N2B 171.82(6) . . ?
O1D Mn1 N2B 96.76(6) . . ?
O1F Mn1 N2B 86.50(6) . . ?
O1E Mn1 N2C 96.20(6) . . ?
O1D Mn1 N2C 86.25(6) . . ?
O1F Mn1 N2C 169.22(6) . . ?
N2B Mn1 N2C 83.26(6) . . ?
O1E Mn1 N2A 85.12(6) . . ?
O1D Mn1 N2A 171.29(6) . . ?
O1F Mn1 N2A 96.55(6) . . ?
N2B Mn1 N2A 86.70(6) . . ?
N2C Mn1 N2A 86.23(6) . . ?
N1B B1 N1C 109.79(17) . . ?
N1B B1 N1A 110.69(16) . . ?
N1C B1 N1A 110.18(16) . . ?
N1B B1 H1B 109.8(12) . . ?
N1C B1 H1B 108.5(12) . . ?
N1A B1 H1B 107.9(13) . . ?
C1D O1D Mn1 136.36(15) . . ?
C1E O1E Mn1 137.85(14) . . ?
C1F O1F Mn1 140.95(15) . . ?
C3A N1A N2A 110.15(17) . . ?
C3A N1A B1 127.70(17) . . ?
N2A N1A B1 121.75(17) . . ?
C1A N2A N1A 106.10(16) . . ?
C1A N2A Mn1 137.45(14) . . ?
N1A N2A Mn1 113.83(13) . . ?
C3B N1B N2B 110.10(16) . . ?
C3B N1B B1 128.73(17) . . ?
N2B N1B B1 121.08(16) . . ?
C1B N2B N1B 106.54(16) . . ?
C1B N2B Mn1 134.44(14) . . ?
N1B N2B Mn1 115.87(12) . . ?
C3C N1C N2C 110.12(16) . . ?
C3C N1C B1 126.72(17) . . ?
N2C N1C B1 122.56(16) . . ?
C1C N2C N1C 106.37(16) . . ?
C1C N2C Mn1 137.12(14) . . ?
N1C N2C Mn1 114.40(12) . . ?
C1D N1D C2D 121.4(2) . . ?
C1D N1D C3D 121.7(2) . . ?
C2D N1D C3D 116.9(2) . . ?
C1E N1E C2E 121.20(19) . . ?
C1E N1E C3E 120.80(19) . . ?
C2E N1E C3E 117.74(19) . . ?
C1F N1F C3F 121.4(2) . . ?
C1F N1F C2F 121.4(2) . . ?
C3F N1F C2F 117.1(2) . . ?
N2A C1A C2A 109.87(18) . . ?
N2A C1A C4A 124.32(19) . . ?
C2A C1A C4A 125.75(19) . . ?
C3A C2A C1A 106.09(18) . . ?
C3A C2A H2A 127.0 . . ?
C1A C2A H2A 127.0 . . ?
N1A C3A C2A 107.78(18) . . ?
N1A C3A C11A 125.00(18) . . ?
C2A C3A C11A 127.19(19) . . ?
C5A C4A C9A 118.5(2) . . ?
C5A C4A C1A 122.01(19) . . ?
C9A C4A C1A 119.45(19) . . ?
C6A C5A C4A 120.9(2) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
C5A C6A C7A 120.3(2) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C8A C7A C6A 119.3(2) . . ?
C8A C7A H7A 120.4 . . ?
C6A C7A H7A 120.4 . . ?
C7A C8A C9A 120.6(2) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C4A 120.4(2) . . ?
C8A C9A H9A 119.8 . . ?
C4A C9A H9A 119.8 . . ?
C16A C11A C12A 119.1(2) . . ?
C16A C11A C3A 122.47(19) . . ?
C12A C11A C3A 118.45(19) . . ?
C11A C12A C13A 120.2(2) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C14A C13A C12A 120.3(2) . . ?
C14A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
C13A C14A C15A 119.8(2) . . ?
C13A C14A H14A 120.1 . . ?
C15A C14A H14A 120.1 . . ?
C14A C15A C16A 120.3(2) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
C15A C16A C11A 120.3(2) . . ?
C15A C16A H16A 119.9 . . ?
C11A C16A H16A 119.9 . . ?
N2B C1B C2B 109.93(18) . . ?
N2B C1B C4B 122.40(18) . . ?
C2B C1B C4B 127.52(19) . . ?
C3B C2B C1B 106.06(18) . . ?
C3B C2B H2B 127.0 . . ?
C1B C2B H2B 127.0 . . ?
N1B C3B C2B 107.36(18) . . ?
N1B C3B C11B 124.76(18) . . ?
C2B C3B C11B 127.89(19) . . ?
C9B C4B C5B 118.9(2) . . ?
C9B C4B C1B 120.66(19) . . ?
C5B C4B C1B 120.34(19) . . ?
C6B C5B C4B 120.3(2) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C7B C6B C5B 120.4(2) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C6B C7B C8B 119.4(2) . . ?
C6B C7B H7B 120.3 . . ?
C8B C7B H7B 120.3 . . ?
C9B C8B C7B 120.4(2) . . ?
C9B C8B H8B 119.8 . . ?
C7B C8B H8B 119.8 . . ?
C8B C9B C4B 120.6(2) . . ?
C8B C9B H9B 119.7 . . ?
C4B C9B H9B 119.7 . . ?
C12B C11B C16B 118.6(2) . . ?
C12B C11B C3B 119.37(19) . . ?
C16B C11B C3B 122.0(2) . . ?
C13B C12B C11B 120.8(2) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C14B C13B C12B 120.1(2) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 119.5(2) . . ?
C13B C14B H14B 120.2 . . ?
C15B C14B H14B 120.2 . . ?
C16B C15B C14B 120.5(2) . . ?
C16B C15B H15B 119.7 . . ?
C14B C15B H15B 119.7 . . ?
C15B C16B C11B 120.4(2) . . ?
C15B C16B H16B 119.8 . . ?
C11B C16B H16B 119.8 . . ?
N2C C1C C2C 110.00(18) . . ?
N2C C1C C4C 123.85(18) . . ?
C2C C1C C4C 126.15(19) . . ?
C3C C2C C1C 105.70(18) . . ?
C3C C2C H2C 127.2 . . ?
C1C C2C H2C 127.2 . . ?
N1C C3C C2C 107.82(18) . . ?
N1C C3C C11C 124.99(19) . . ?
C2C C3C C11C 127.18(19) . . ?
C5C C4C C9C 118.6(2) . . ?
C5C C4C C1C 122.16(19) . . ?
C9C C4C C1C 119.2(2) . . ?
C4C C5C C6C 120.7(2) . . ?
C4C C5C H5C 119.6 . . ?
C6C C5C H5C 119.6 . . ?
C7C C6C C5C 120.0(2) . . ?
C7C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C8C C7C C6C 119.8(2) . . ?
C8C C7C H7C 120.1 . . ?
C6C C7C H7C 120.1 . . ?
C7C C8C C9C 120.1(2) . . ?
C7C C8C H8C 119.9 . . ?
C9C C8C H8C 119.9 . . ?
C8C C9C C4C 120.7(2) . . ?
C8C C9C H9C 119.7 . . ?
C4C C9C H9C 119.7 . . ?
C12C C11C C16C 119.1(2) . . ?
C12C C11C C3C 122.95(19) . . ?
C16C C11C C3C 117.9(2) . . ?
C13C C12C C11C 120.4(2) . . ?
C13C C12C H12C 119.8 . . ?
C11C C12C H12C 119.8 . . ?
C12C C13C C14C 120.3(2) . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C H13C 119.9 . . ?
C15C C14C C13C 119.5(2) . . ?
C15C C14C H14C 120.2 . . ?
C13C C14C H14C 120.2 . . ?
C14C C15C C16C 120.5(2) . . ?
C14C C15C H15C 119.7 . . ?
C16C C15C H15C 119.7 . . ?
C15C C16C C11C 120.1(2) . . ?
C15C C16C H16C 119.9 . . ?
C11C C16C H16C 119.9 . . ?
O1D C1D N1D 124.1(2) . . ?
O1D C1D H1D 118.0 . . ?
N1D C1D H1D 118.0 . . ?
N1D C2D H2DA 109.5 . . ?
N1D C2D H2DB 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
N1D C2D H2DC 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
N1D C3D H3DA 109.5 . . ?
N1D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 109.5 . . ?
N1D C3D H3DC 109.5 . . ?
H3DA C3D H3DC 109.5 . . ?
H3DB C3D H3DC 109.5 . . ?
O1E C1E N1E 123.4(2) . . ?
O1E C1E H1E 118.3 . . ?
N1E C1E H1E 118.3 . . ?
N1E C2E H2EA 109.5 . . ?
N1E C2E H2EB 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
N1E C2E H2EC 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
N1E C3E H3EA 109.5 . . ?
N1E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
N1E C3E H3EC 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
O1F C1F N1F 124.2(2) . . ?
O1F C1F H1F 117.9 . . ?
N1F C1F H1F 117.9 . . ?
N1F C2F H2FA 109.5 . . ?
N1F C2F H2FB 109.5 . . ?
H2FA C2F H2FB 109.5 . . ?
N1F C2F H2FC 109.5 . . ?
H2FA C2F H2FC 109.5 . . ?
H2FB C2F H2FC 109.5 . . ?
N1F C3F H3FA 109.5 . . ?
N1F C3F H3FB 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
N1F C3F H3FC 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
O13 S O11 115.17(12) . . ?
O13 S O12 114.72(13) . . ?
O11 S O12 114.91(12) . . ?
O13 S C1 103.73(18) . . ?
O11 S C1 104.56(14) . . ?
O12 S C1 101.34(15) . . ?
F3 C1 F1 109.5(3) . . ?
F3 C1 F2 107.1(4) . . ?
F1 C1 F2 107.5(3) . . ?
F3 C1 S 112.2(3) . . ?
F1 C1 S 109.8(3) . . ?
F2 C1 S 110.7(2) . . ?
C1S O1S C4S 108.2(4) . . ?
O1S C1S C2S 109.1(4) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C3S C2S C1S 107.8(4) . . ?
C3S C2S H2SA 110.2 . . ?
C1S C2S H2SA 110.2 . . ?
C3S C2S H2SB 110.2 . . ?
C1S C2S H2SB 110.2 . . ?
H2SA C2S H2SB 108.5 . . ?
C2S C3S C4S 106.0(4) . . ?
C2S C3S H3SA 110.5 . . ?
C4S C3S H3SA 110.5 . . ?
C2S C3S H3SB 110.5 . . ?
C4S C3S H3SB 110.5 . . ?
H3SA C3S H3SB 108.7 . . ?
O1S C4S C3S 108.2(4) . . ?
O1S C4S H4SA 110.0 . . ?
C3S C4S H4SA 110.0 . . ?
O1S C4S H4SB 110.0 . . ?
C3S C4S H4SB 110.0 . . ?
H4SA C4S H4SB 108.4 . . ?

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
N1B B1 N1A C3A 133.78(19) . . . . ?
N1C B1 N1A C3A -104.6(2) . . . . ?
N1B B1 N1A N2A -54.3(2) . . . . ?
N1C B1 N1A N2A 67.3(2) . . . . ?
C3A N1A N2A C1A -0.6(2) . . . . ?
B1 N1A N2A C1A -173.78(16) . . . . ?
C3A N1A N2A Mn1 164.40(12) . . . . ?
B1 N1A N2A Mn1 -8.8(2) . . . . ?
N1C B1 N1B C3B 132.7(2) . . . . ?
N1A B1 N1B C3B -105.4(2) . . . . ?
N1C B1 N1B N2B -51.3(2) . . . . ?
N1A B1 N1B N2B 70.6(2) . . . . ?
C3B N1B N2B C1B -0.3(2) . . . . ?
B1 N1B N2B C1B -176.98(17) . . . . ?
C3B N1B N2B Mn1 162.59(13) . . . . ?
B1 N1B N2B Mn1 -14.1(2) . . . . ?
N1B B1 N1C C3C -106.5(2) . . . . ?
N1A B1 N1C C3C 131.36(19) . . . . ?
N1B B1 N1C N2C 63.8(2) . . . . ?
N1A B1 N1C N2C -58.4(2) . . . . ?
C3C N1C N2C C1C 0.0(2) . . . . ?
B1 N1C N2C C1C -171.70(17) . . . . ?
C3C N1C N2C Mn1 166.37(12) . . . . ?
B1 N1C N2C Mn1 -5.3(2) . . . . ?
N1A N2A C1A C2A 1.1(2) . . . . ?
Mn1 N2A C1A C2A -158.40(15) . . . . ?
N1A N2A C1A C4A -176.27(17) . . . . ?
Mn1 N2A C1A C4A 24.3(3) . . . . ?
N2A C1A C2A C3A -1.1(2) . . . . ?
C4A C1A C2A C3A 176.13(19) . . . . ?
N2A N1A C3A C2A -0.1(2) . . . . ?
B1 N1A C3A C2A 172.56(18) . . . . ?
N2A N1A C3A C11A -178.52(18) . . . . ?
B1 N1A C3A C11A -5.8(3) . . . . ?
C1A C2A C3A N1A 0.8(2) . . . . ?
C1A C2A C3A C11A 179.10(19) . . . . ?
N2A C1A C4A C5A 22.9(3) . . . . ?
C2A C1A C4A C5A -154.0(2) . . . . ?
N2A C1A C4A C9A -159.2(2) . . . . ?
C2A C1A C4A C9A 23.9(3) . . . . ?
C9A C4A C5A C6A 1.9(3) . . . . ?
C1A C4A C5A C6A 179.82(19) . . . . ?
C4A C5A C6A C7A -1.3(3) . . . . ?
C5A C6A C7A C8A -0.2(3) . . . . ?
C6A C7A C8A C9A 1.2(4) . . . . ?
C7A C8A C9A C4A -0.6(4) . . . . ?
C5A C4A C9A C8A -1.0(3) . . . . ?
C1A C4A C9A C8A -178.9(2) . . . . ?
N1A C3A C11A C16A -55.6(3) . . . . ?
C2A C3A C11A C16A 126.3(2) . . . . ?
N1A C3A C11A C12A 125.6(2) . . . . ?
C2A C3A C11A C12A -52.5(3) . . . . ?
C16A C11A C12A C13A 1.0(3) . . . . ?
C3A C11A C12A C13A 179.9(2) . . . . ?
C11A C12A C13A C14A -0.3(4) . . . . ?
C12A C13A C14A C15A -0.5(4) . . . . ?
C13A C14A C15A C16A 0.7(4) . . . . ?
C14A C15A C16A C11A 0.0(4) . . . . ?
C12A C11A C16A C15A -0.8(3) . . . . ?
C3A C11A C16A C15A -179.7(2) . . . . ?
N1B N2B C1B C2B 1.1(2) . . . . ?
Mn1 N2B C1B C2B -157.14(15) . . . . ?
N1B N2B C1B C4B -174.79(18) . . . . ?
Mn1 N2B C1B C4B 27.0(3) . . . . ?
N2B C1B C2B C3B -1.5(2) . . . . ?
C4B C1B C2B C3B 174.2(2) . . . . ?
N2B N1B C3B C2B -0.6(2) . . . . ?
B1 N1B C3B C2B 175.73(19) . . . . ?
N2B N1B C3B C11B 179.80(18) . . . . ?
B1 N1B C3B C11B -3.9(3) . . . . ?
C1B C2B C3B N1B 1.2(2) . . . . ?
C1B C2B C3B C11B -179.2(2) . . . . ?
N2B C1B C4B C9B -136.0(2) . . . . ?
C2B C1B C4B C9B 48.9(3) . . . . ?
N2B C1B C4B C5B 47.8(3) . . . . ?
C2B C1B C4B C5B -127.3(2) . . . . ?
C9B C4B C5B C6B 1.5(3) . . . . ?
C1B C4B C5B C6B 177.7(2) . . . . ?
C4B C5B C6B C7B -1.5(3) . . . . ?
C5B C6B C7B C8B 0.5(4) . . . . ?
C6B C7B C8B C9B 0.5(3) . . . . ?
C7B C8B C9B C4B -0.5(3) . . . . ?
C5B C4B C9B C8B -0.5(3) . . . . ?
C1B C4B C9B C8B -176.71(19) . . . . ?
N1B C3B C11B C12B 124.1(2) . . . . ?
C2B C3B C11B C12B -55.4(3) . . . . ?
N1B C3B C11B C16B -57.7(3) . . . . ?
C2B C3B C11B C16B 122.8(2) . . . . ?
C16B C11B C12B C13B 1.5(3) . . . . ?
C3B C11B C12B C13B 179.8(2) . . . . ?
C11B C12B C13B C14B -0.7(4) . . . . ?
C12B C13B C14B C15B -0.3(4) . . . . ?
C13B C14B C15B C16B 0.6(4) . . . . ?
C14B C15B C16B C11B 0.3(4) . . . . ?
C12B C11B C16B C15B -1.3(3) . . . . ?
C3B C11B C16B C15B -179.5(2) . . . . ?
N1C N2C C1C C2C 0.0(2) . . . . ?
Mn1 N2C C1C C2C -161.61(15) . . . . ?
N1C N2C C1C C4C -179.17(18) . . . . ?
Mn1 N2C C1C C4C 19.2(3) . . . . ?
N2C C1C C2C C3C 0.0(2) . . . . ?
C4C C1C C2C C3C 179.1(2) . . . . ?
N2C N1C C3C C2C 0.0(2) . . . . ?
B1 N1C C3C C2C 171.26(18) . . . . ?
N2C N1C C3C C11C -178.92(18) . . . . ?
B1 N1C C3C C11C -7.7(3) . . . . ?
C1C C2C C3C N1C 0.0(2) . . . . ?
C1C C2C C3C C11C 178.9(2) . . . . ?
N2C C1C C4C C5C 29.3(3) . . . . ?
C2C C1C C4C C5C -149.8(2) . . . . ?
N2C C1C C4C C9C -151.5(2) . . . . ?
C2C C1C C4C C9C 29.4(3) . . . . ?
C9C C4C C5C C6C 2.2(3) . . . . ?
C1C C4C C5C C6C -178.65(19) . . . . ?
C4C C5C C6C C7C -1.8(3) . . . . ?
C5C C6C C7C C8C 0.0(4) . . . . ?
C6C C7C C8C C9C 1.3(4) . . . . ?
C7C C8C C9C C4C -0.9(4) . . . . ?
C5C C4C C9C C8C -0.8(3) . . . . ?
C1C C4C C9C C8C 180.0(2) . . . . ?
N1C C3C C11C C12C -58.4(3) . . . . ?
C2C C3C C11C C12C 122.9(2) . . . . ?
N1C C3C C11C C16C 123.6(2) . . . . ?
C2C C3C C11C C16C -55.1(3) . . . . ?
C16C C11C C12C C13C 1.2(3) . . . . ?
C3C C11C C12C C13C -176.8(2) . . . . ?
C11C C12C C13C C14C -1.2(3) . . . . ?
C12C C13C C14C C15C -0.2(4) . . . . ?
C13C C14C C15C C16C 1.5(4) . . . . ?
C14C C15C C16C C11C -1.5(3) . . . . ?
C12C C11C C16C C15C 0.2(3) . . . . ?
C3C C11C C16C C15C 178.3(2) . . . . ?
Mn1 O1D C1D N1D -177.14(15) . . . . ?
C2D N1D C1D O1D 175.4(2) . . . . ?
C3D N1D C1D O1D -1.6(3) . . . . ?
Mn1 O1E C1E N1E 169.35(15) . . . . ?
C2E N1E C1E O1E -176.2(2) . . . . ?
C3E N1E C1E O1E -2.2(3) . . . . ?
Mn1 O1F C1F N1F 178.86(15) . . . . ?
C3F N1F C1F O1F -1.1(3) . . . . ?
C2F N1F C1F O1F 177.3(2) . . . . ?
O13 S C1 F3 61.3(3) . . . . ?
O11 S C1 F3 -59.7(3) . . . . ?
O12 S C1 F3 -179.4(3) . . . . ?
O13 S C1 F1 -60.6(3) . . . . ?
O11 S C1 F1 178.3(2) . . . . ?
O12 S C1 F1 58.6(3) . . . . ?
O13 S C1 F2 -179.1(2) . . . . ?
O11 S C1 F2 59.8(3) . . . . ?
O12 S C1 F2 -59.9(3) . . . . ?
C4S O1S C1S C2S -1.8(7) . . . . ?
O1S C1S C2S C3S -3.2(8) . . . . ?
C1S C2S C3S C4S 6.7(8) . . . . ?
C1S O1S C4S C3S 6.0(7) . . . . ?
C2S C3S C4S O1S -7.8(7) . . . . ?

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
C1D H1D O12 0.95 2.46 3.315(3) 149.3 .
C2D H2DA O12 0.98 2.61 3.490(4) 149.6 .
C1E H1E O11 0.95 2.41 3.315(3) 159.8 .
C2E H2EA O11 0.98 2.56 3.485(3) 156.8 .
C1F H1F O12 0.95 2.54 3.114(3) 118.7 .
C3F H3FB N2A 0.98 2.60 3.527(3) 157.1 3_665

_refine_diff_density_max         1.040
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.057

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1018686'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_v58a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H62 B Mn N6 O5'
_chemical_formula_weight         988.88

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'
B B 0.0090 0.0039 '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'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.928(2)
_cell_length_b                   21.642(4)
_cell_length_c                   18.633(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.572(4)
_cell_angle_gamma                90
_cell_volume                     5067.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9843
_cell_measurement_theta_min      4.88
_cell_measurement_theta_max      65.35

_exptl_crystal_description       'Triangular plate'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.562
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker Platinum 135 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45183
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.182
_diffrn_reflns_theta_max         66.515
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             8594
_reflns_number_gt                8198
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0836P)²+4.1372P] 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         8594
_refine_ls_number_parameters     692
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.080
_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 0.16009(3) 0.26849(2) 0.52998(2) 0.02308(13) Uani 1 1 d . . . . .
B1 B 0.39166(19) 0.24057(11) 0.51065(13) 0.0180(5) Uani 1 1 d . . . . .
H1B H 0.469(2) 0.2283(11) 0.5000(14) 0.022 Uiso 1 1 d . U . . .
O1 O 0.07032(14) 0.27804(8) 0.59429(10) 0.0322(4) Uani 1 1 d . . . . .
O2 O 0.05860(15) 0.32644(9) 0.54054(10) 0.0384(4) Uani 1 1 d . . . . .
N1A N 0.40750(14) 0.28707(8) 0.57458(10) 0.0189(4) Uani 1 1 d . . . . .
N2A N 0.32217(14) 0.31449(8) 0.59429(10) 0.0211(4) Uani 1 1 d . . . . .
N1B N 0.33670(13) 0.18134(8) 0.53070(9) 0.0186(4) Uani 1 1 d . . . . .
N2B N 0.24320(13) 0.18503(8) 0.55345(9) 0.0190(4) Uani 1 1 d . . . . .
N1C N 0.32201(14) 0.26952(8) 0.43948(10) 0.0187(4) Uani 1 1 d . . . . .
N2C N 0.21805(14) 0.28494(8) 0.43597(10) 0.0198(4) Uani 1 1 d . . . . .
C1A C 0.36350(18) 0.35950(10) 0.64245(12) 0.0238(5) Uani 1 1 d . . . . .
C2A C 0.47407(18) 0.36111(10) 0.65300(12) 0.0259(5) Uani 1 1 d . . . . .
H2A H 0.5219 0.3887 0.6839 0.031 Uiso 1 1 calc R U . . .
C3A C 0.49984(17) 0.31479(10) 0.60975(12) 0.0221(5) Uani 1 1 d . . . . .
C4A C 0.3013(2) 0.40111(11) 0.67876(12) 0.0279(5) Uani 1 1 d . . . . .
C5A C 0.2039(2) 0.38588(13) 0.68978(16) 0.0400(6) Uani 1 1 d . . . . .
H5A H 0.1721 0.3475 0.6723 0.048 Uiso 1 1 calc R U . . .
C6A C 0.1512(3) 0.42665(15) 0.72677(19) 0.0507(8) Uani 1 1 d . . . . .
H6A H 0.0832 0.4157 0.7341 0.061 Uiso 1 1 calc R U . . .
C7A C 0.1952(3) 0.48217(14) 0.75272(17) 0.0469(7) Uani 1 1 d . . . . .
H7A H 0.1583 0.5094 0.7779 0.056 Uiso 1 1 calc R U . . .
C8A C 0.2932(2) 0.49813(13) 0.74199(16) 0.0434(7) Uani 1 1 d . . . . .
H8A H 0.3245 0.5365 0.7598 0.052 Uiso 1 1 calc R U . . .
C9A C 0.3462(2) 0.45819(12) 0.70518(15) 0.0384(6) Uani 1 1 d . . . . .
H9A H 0.4139 0.4695 0.6976 0.046 Uiso 1 1 calc R U . . .
C11A C 0.60692(17) 0.29492(11) 0.60382(12) 0.0247(5) Uani 1 1 d . . . . .
C12A C 0.6804(2) 0.33918(13) 0.59305(14) 0.0350(6) Uani 1 1 d . . . . .
H12A H 0.6603 0.3814 0.5872 0.042 Uiso 1 1 calc R U . . .
C13A C 0.7832(2) 0.32134(16) 0.59092(15) 0.0447(7) Uani 1 1 d . . . . .
H13A H 0.8329 0.3516 0.5834 0.054 Uiso 1 1 calc R U . . .
C14A C 0.8136(2) 0.25998(16) 0.59958(16) 0.0446(7) Uani 1 1 d . . . . .
H14A H 0.8840 0.2481 0.5988 0.054 Uiso 1 1 calc R U . . .
C15A C 0.7405(2) 0.21620(14) 0.60933(14) 0.0372(6) Uani 1 1 d . . . . .
H15A H 0.7606 0.1739 0.6146 0.045 Uiso 1 1 calc R U . . .
C16A C 0.63807(19) 0.23318(11) 0.61156(13) 0.0275(5) Uani 1 1 d . . . . .
H16A H 0.5887 0.2025 0.6184 0.033 Uiso 1 1 calc R U . . .
C1B C 0.22092(17) 0.12762(10) 0.57346(11) 0.0205(4) Uani 1 1 d . . . . .
C2B C 0.30025(18) 0.08716(10) 0.56367(12) 0.0240(5) Uani 1 1 d . . . . .
H2B H 0.3043 0.0441 0.5737 0.029 Uiso 1 1 calc R U . . .
C3B C 0.37196(17) 0.12220(10) 0.53648(12) 0.0218(4) Uani 1 1 d . . . . .
C4B C 0.12545(17) 0.11199(10) 0.60048(12) 0.0225(5) Uani 1 1 d . . . . .
C5B C 0.08983(17) 0.14949(11) 0.65079(12) 0.0241(5) Uani 1 1 d . . . . .
H5B H 0.1251 0.1874 0.6664 0.029 Uiso 1 1 calc R U . . .
C6B C 0.00297(18) 0.13169(12) 0.67819(13) 0.0290(5) Uani 1 1 d . . . . .
H6B H -0.0202 0.1572 0.7128 0.035 Uiso 1 1 calc R U . . .
C7B C -0.04984(18) 0.07698(12) 0.65523(14) 0.0316(5) Uani 1 1 d . . . . .
H7B H -0.1094 0.0651 0.6738 0.038 Uiso 1 1 calc R U . . .
C8B C -0.0155(2) 0.03959(12) 0.60504(14) 0.0334(6) Uani 1 1 d . . . . .
H8B H -0.0520 0.0022 0.5889 0.040 Uiso 1 1 calc R U . . .
C9B C 0.07207(19) 0.05664(11) 0.57829(13) 0.0293(5) Uani 1 1 d . . . . .
H9B H 0.0958 0.0304 0.5446 0.035 Uiso 1 1 calc R U . . .
C11B C 0.47175(18) 0.10261(10) 0.51710(14) 0.0258(5) Uani 1 1 d . . . . .
C12B C 0.5447(2) 0.06748(12) 0.56705(16) 0.0349(6) Uani 1 1 d . . . . .
H12B H 0.5289 0.0545 0.6120 0.042 Uiso 1 1 calc R U . . .
C13B C 0.6413(2) 0.05128(13) 0.55134(19) 0.0439(7) Uani 1 1 d . . . . .
H13B H 0.6913 0.0273 0.5856 0.053 Uiso 1 1 calc R U . . .
C14B C 0.6644(2) 0.06996(12) 0.48622(19) 0.0435(7) Uani 1 1 d . . . . .
H14B H 0.7314 0.0600 0.4766 0.052 Uiso 1 1 calc R U . . .
C15B C 0.5913(2) 0.10285(12) 0.43514(17) 0.0382(6) Uani 1 1 d . . . . .
H15B H 0.6068 0.1146 0.3897 0.046 Uiso 1 1 calc R U . . .
C16B C 0.4944(2) 0.11894(11) 0.45007(14) 0.0297(5) Uani 1 1 d . . . . .
H16B H 0.4433 0.1412 0.4144 0.036 Uiso 1 1 calc R U . . .
C1C C 0.17278(17) 0.29771(10) 0.36471(12) 0.0216(4) Uani 1 1 d . . . . .
C2C C 0.24741(18) 0.29049(11) 0.32235(12) 0.0238(5) Uani 1 1 d . . . . .
H2C H 0.2363 0.2963 0.2706 0.029 Uiso 1 1 calc R U . . .
C3C C 0.34129(18) 0.27307(10) 0.37110(12) 0.0216(5) Uani 1 1 d . . . . .
C4C C 0.06081(17) 0.31666(10) 0.33818(12) 0.0234(5) Uani 1 1 d . . . . .
C5C C 0.01254(19) 0.35851(11) 0.37686(13) 0.0296(5) Uani 1 1 d . . . . .
H5C H 0.0516 0.3752 0.4224 0.035 Uiso 1 1 calc R U . . .
C6C C -0.0927(2) 0.37590(13) 0.34891(15) 0.0375(6) Uani 1 1 d . . . . .
H6C H -0.1258 0.4043 0.3754 0.045 Uiso 1 1 calc R U . . .
C7C C -0.1495(2) 0.35172(13) 0.28233(15) 0.0383(6) Uani 1 1 d . . . . .
H7C H -0.2214 0.3638 0.2632 0.046 Uiso 1 1 calc R U . . .
C8C C -0.1020(2) 0.31020(12) 0.24362(14) 0.0348(6) Uani 1 1 d . . . . .
H8C H -0.1413 0.2936 0.1981 0.042 Uiso 1 1 calc R U . . .
C9C C 0.00282(19) 0.29281(12) 0.27130(13) 0.0288(5) Uani 1 1 d . . . . .
H9C H 0.0354 0.2644 0.2445 0.035 Uiso 1 1 calc R U . . .
C11C C 0.44500(19) 0.26232(10) 0.35342(13) 0.0245(5) Uani 1 1 d . . . . .
C12C C 0.53934(19) 0.28637(12) 0.39583(14) 0.0293(5) Uani 1 1 d . . . . .
H12C H 0.5389 0.3092 0.4393 0.035 Uiso 1 1 calc R U . . .
C13C C 0.6345(2) 0.27707(13) 0.37467(16) 0.0364(6) Uani 1 1 d . . . . .
H13C H 0.6990 0.2933 0.4040 0.044 Uiso 1 1 calc R U . . .
C14C C 0.6355(2) 0.24418(14) 0.31093(16) 0.0390(6) Uani 1 1 d . . . . .
H14C H 0.7006 0.2377 0.2968 0.047 Uiso 1 1 calc R U . . .
C15C C 0.5417(2) 0.22082(13) 0.26790(15) 0.0356(6) Uani 1 1 d . . . . .
H15C H 0.5423 0.1989 0.2238 0.043 Uiso 1 1 calc R U . . .
C16C C 0.4467(2) 0.22944(11) 0.28911(13) 0.0289(5) Uani 1 1 d . . . . .
H16C H 0.3825 0.2129 0.2598 0.035 Uiso 1 1 calc R U . . .
O1S O 0.0363(6) 0.2067(3) 0.4525(4) 0.037(4) Uani 0.555(17) 1 d D . P A 1
C1S C 0.0405(11) 0.1565(8) 0.4023(10) 0.064(5) Uani 0.555(17) 1 d D . P A 1
H1SA H 0.0947 0.1256 0.4252 0.077 Uiso 0.555(17) 1 calc R U P A 1
H1SB H 0.0566 0.1718 0.3561 0.077 Uiso 0.555(17) 1 calc R U P A 1
C2S C -0.0713(10) 0.1292(4) 0.3879(8) 0.080(5) Uani 0.555(17) 1 d D . P A 1
H2SA H -0.1080 0.1341 0.3353 0.096 Uiso 0.555(17) 1 calc R U P A 1
H2SB H -0.0678 0.0846 0.4002 0.096 Uiso 0.555(17) 1 calc R U P A 1
C3S C -0.1287(7) 0.1628(6) 0.4349(9) 0.097(6) Uani 0.555(17) 1 d D . P A 1
H3SA H -0.1198 0.1425 0.4836 0.116 Uiso 0.555(17) 1 calc R U P A 1
H3SB H -0.2056 0.1658 0.4112 0.116 Uiso 0.555(17) 1 calc R U P A 1
C4S C -0.0774(7) 0.2244(6) 0.4421(5) 0.044(2) Uani 0.555(17) 1 d D . P A 1
H4SA H -0.0900 0.2473 0.4853 0.053 Uiso 0.555(17) 1 calc R U P A 1
H4SB H -0.1025 0.2496 0.3970 0.053 Uiso 0.555(17) 1 calc R U P A 1
O1S' O 0.0346(7) 0.2086(5) 0.4495(6) 0.050(5) Uani 0.445(17) 1 d D . P A 2
C1S' C 0.0616(10) 0.1609(7) 0.4025(9) 0.030(3) Uani 0.445(17) 1 d D . P A 2
H1SC H 0.0986 0.1262 0.4326 0.037 Uiso 0.445(17) 1 calc R U P A 2
H1SD H 0.1085 0.1776 0.3722 0.037 Uiso 0.445(17) 1 calc R U P A 2
C2S' C -0.0438(6) 0.1393(4) 0.3536(5) 0.037(2) Uani 0.445(17) 1 d D . P A 2
H2SC H -0.0650 0.1648 0.3084 0.044 Uiso 0.445(17) 1 calc R U P A 2
H2SD H -0.0409 0.0953 0.3397 0.044 Uiso 0.445(17) 1 calc R U P A 2
C3S' C -0.1149(10) 0.1488(9) 0.4028(9) 0.113(8) Uani 0.445(17) 1 d D . P A 2
H3SC H -0.1872 0.1589 0.3736 0.136 Uiso 0.445(17) 1 calc R U P A 2
H3SD H -0.1193 0.1105 0.4310 0.136 Uiso 0.445(17) 1 calc R U P A 2
C4S' C -0.0750(9) 0.1990(6) 0.4535(7) 0.044(3) Uani 0.445(17) 1 d D . P A 2
H4SC H -0.1173 0.2370 0.4388 0.053 Uiso 0.445(17) 1 calc R U P A 2
H4SD H -0.0786 0.1879 0.5044 0.053 Uiso 0.445(17) 1 calc R U P A 2
O2S O 0.2497(2) -0.01667(13) 0.27465(15) 0.0713(7) Uani 1 1 d D . . . .
C5S C 0.3164(3) -0.05343(19) 0.2380(2) 0.0698(10) Uani 1 1 d D . . . .
H5SA H 0.2743 -0.0688 0.1899 0.084 Uiso 1 1 calc R U . . .
H5SB H 0.3462 -0.0893 0.2689 0.084 Uiso 1 1 calc R U . . .
C6S C 0.4030(4) -0.0124(2) 0.2269(3) 0.0826(13) Uani 1 1 d D . . . .
H6SA H 0.4074 -0.0124 0.1745 0.099 Uiso 1 1 calc R U . . .
H6SB H 0.4725 -0.0255 0.2581 0.099 Uiso 1 1 calc R U . . .
C7S C 0.3716(3) 0.0514(2) 0.2500(2) 0.0720(11) Uani 1 1 d D . . . .
H7SA H 0.4150 0.0630 0.2993 0.086 Uiso 1 1 calc R U . . .
H7SB H 0.3803 0.0834 0.2138 0.086 Uiso 1 1 calc R U . . .
C8S C 0.2603(3) 0.04412(18) 0.2513(2) 0.0634(9) Uani 1 1 d D . . . .
H8S H 0.2154 0.0495 0.2001 0.076 Uiso 1 1 calc R U . . .
C9S C 0.2204(4) 0.0862(2) 0.3026(2) 0.0827(13) Uani 1 1 d . . . . .
H9SA H 0.1469 0.0753 0.3027 0.124 Uiso 1 1 calc R U . . .
H9SB H 0.2229 0.1291 0.2860 0.124 Uiso 1 1 calc R U . . .
H9SC H 0.2653 0.0819 0.3526 0.124 Uiso 1 1 calc R U . . .
O3S O 0.3358(2) 0.48347(11) 0.44501(13) 0.0611(6) Uani 1 1 d . . . . .
C11S C 0.1963(5) 0.5136(2) 0.5010(3) 0.0922(15) Uani 1 1 d . . . . .
H11D H 0.1497 0.4987 0.5319 0.138 Uiso 1 1 calc R U . . .
H11E H 0.1529 0.5268 0.4530 0.138 Uiso 1 1 calc R U . . .
H11F H 0.2384 0.5486 0.5254 0.138 Uiso 1 1 calc R U . . .
C12S C 0.2678(4) 0.46382(19) 0.4903(2) 0.0712(11) Uani 1 1 d . . . . .
H12D H 0.3113 0.4504 0.5388 0.085 Uiso 1 1 calc R U . . .
H12E H 0.2252 0.4280 0.4669 0.085 Uiso 1 1 calc R U . . .
C13S C 0.4079(3) 0.43704(16) 0.4374(2) 0.0649(10) Uani 1 1 d . . . . .
H13D H 0.3688 0.3992 0.4170 0.078 Uiso 1 1 calc R U . . .
H13E H 0.4543 0.4269 0.4863 0.078 Uiso 1 1 calc R U . . .
C14S C 0.4738(3) 0.4593(2) 0.3868(2) 0.0743(11) Uani 1 1 d . . . . .
H14D H 0.5266 0.4278 0.3830 0.111 Uiso 1 1 calc R U . . .
H14E H 0.5102 0.4975 0.4064 0.111 Uiso 1 1 calc R U . . .
H14F H 0.4278 0.4671 0.3379 0.111 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 O2 1.8585(18) . ?
Mn1 O1 1.8649(17) . ?
Mn1 N2C 2.0911(19) . ?
Mn1 N2B 2.0947(18) . ?
Mn1 O1S 2.313(5) . ?
Mn1 O1S' 2.328(9) . ?
Mn1 N2A 2.3747(19) . ?
B1 N1A 1.536(3) . ?
B1 N1C 1.550(3) . ?
B1 N1B 1.553(3) . ?
B1 H1B 1.10(3) . ?
O1 O2 1.433(2) . ?
N1A C3A 1.359(3) . ?
N1A N2A 1.376(2) . ?
N2A C1A 1.347(3) . ?
N1B C3B 1.354(3) . ?
N1B N2B 1.374(2) . ?
N2B C1B 1.348(3) . ?
N1C C3C 1.357(3) . ?
N1C N2C 1.371(3) . ?
N2C C1C 1.348(3) . ?
C1A C2A 1.397(3) . ?
C1A C4A 1.474(3) . ?
C2A C3A 1.375(3) . ?
C2A H2A 0.9500 . ?
C3A C11A 1.478(3) . ?
C4A C5A 1.363(4) . ?
C4A C9A 1.404(4) . ?
C5A C6A 1.393(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.369(4) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.372(5) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.381(4) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C11A C16A 1.393(4) . ?
C11A C12A 1.396(3) . ?
C12A C13A 1.394(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.383(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.380(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.384(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C1B C2B 1.393(3) . ?
C1B C4B 1.477(3) . ?
C2B C3B 1.383(3) . ?
C2B H2B 0.9500 . ?
C3B C11B 1.481(3) . ?
C4B C9B 1.396(3) . ?
C4B C5B 1.397(3) . ?
C5B C6B 1.392(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.383(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.386(4) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.390(4) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C11B C12B 1.386(3) . ?
C11B C16B 1.393(4) . ?
C12B C13B 1.392(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.377(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.373(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.390(3) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C1C C2C 1.391(3) . ?
C1C C4C 1.474(3) . ?
C2C C3C 1.387(3) . ?
C2C H2C 0.9500 . ?
C3C C11C 1.472(3) . ?
C4C C5C 1.393(3) . ?
C4C C9C 1.394(3) . ?
C5C C6C 1.390(3) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.387(4) . ?
C6C H6C 0.9500 . ?
C7C C8C 1.383(4) . ?
C7C H7C 0.9500 . ?
C8C C9C 1.384(4) . ?
C8C H8C 0.9500 . ?
C9C H9C 0.9500 . ?
C11C C12C 1.389(3) . ?
C11C C16C 1.398(3) . ?
C12C C13C 1.392(4) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.387(4) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.382(4) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.388(4) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
O1S C1S 1.443(10) . ?
O1S C4S 1.487(9) . ?
C1S C2S 1.525(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.466(13) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.482(10) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O1S' C1S' 1.447(11) . ?
O1S' C4S' 1.451(10) . ?
C1S' C2S' 1.524(12) . ?
C1S' H1SC 0.9900 . ?
C1S' H1SD 0.9900 . ?
C2S' C3S' 1.457(11) . ?
C2S' H2SC 0.9900 . ?
C2S' H2SD 0.9900 . ?
C3S' C4S' 1.453(13) . ?
C3S' H3SC 0.9900 . ?
C3S' H3SD 0.9900 . ?
C4S' H4SC 0.9900 . ?
C4S' H4SD 0.9900 . ?
O2S C8S 1.403(4) . ?
O2S C5S 1.456(5) . ?
C5S C6S 1.481(6) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.530(6) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.454(5) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S C9S 1.497(6) . ?
C8S H8S 1.0000 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
O3S C13S 1.400(5) . ?
O3S C12S 1.419(5) . ?
C11S C12S 1.464(7) . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C11S H11F 0.9800 . ?
C12S H12D 0.9900 . ?
C12S H12E 0.9900 . ?
C13S C14S 1.490(6) . ?
C13S H13D 0.9900 . ?
C13S H13E 0.9900 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 45.25(8) . . ?
O2 Mn1 N2C 111.99(8) . . ?
O1 Mn1 N2C 156.74(8) . . ?
O2 Mn1 N2B 154.17(8) . . ?
O1 Mn1 N2B 109.12(7) . . ?
N2C Mn1 N2B 93.13(7) . . ?
O2 Mn1 O1S 93.09(19) . . ?
O1 Mn1 O1S 91.2(2) . . ?
N2C Mn1 O1S 84.7(2) . . ?
N2B Mn1 O1S 83.0(2) . . ?
O2 Mn1 O1S' 92.4(3) . . ?
O1 Mn1 O1S' 91.8(3) . . ?
N2C Mn1 O1S' 83.6(3) . . ?
N2B Mn1 O1S' 84.2(3) . . ?
O2 Mn1 N2A 103.00(8) . . ?
O1 Mn1 N2A 103.76(7) . . ?
N2C Mn1 N2A 84.49(7) . . ?
N2B Mn1 N2A 84.69(7) . . ?
O1S Mn1 N2A 163.09(18) . . ?
O1S' Mn1 N2A 163.2(3) . . ?
N1A B1 N1C 110.10(17) . . ?
N1A B1 N1B 109.85(17) . . ?
N1C B1 N1B 109.43(17) . . ?
N1A B1 H1B 109.6(13) . . ?
N1C B1 H1B 108.3(13) . . ?
N1B B1 H1B 109.5(13) . . ?
O2 O1 Mn1 67.14(10) . . ?
O1 O2 Mn1 67.61(10) . . ?
C3A N1A N2A 110.45(17) . . ?
C3A N1A B1 127.25(18) . . ?
N2A N1A B1 121.34(17) . . ?
C1A N2A N1A 105.79(17) . . ?
C1A N2A Mn1 143.55(15) . . ?
N1A N2A Mn1 110.62(12) . . ?
C3B N1B N2B 109.54(17) . . ?
C3B N1B B1 129.38(18) . . ?
N2B N1B B1 120.77(16) . . ?
C1B N2B N1B 107.01(16) . . ?
C1B N2B Mn1 136.08(14) . . ?
N1B N2B Mn1 115.53(13) . . ?
C3C N1C N2C 109.60(17) . . ?
C3C N1C B1 128.95(18) . . ?
N2C N1C B1 120.35(17) . . ?
C1C N2C N1C 106.91(17) . . ?
C1C N2C Mn1 134.58(15) . . ?
N1C N2C Mn1 117.29(13) . . ?
N2A C1A C2A 110.2(2) . . ?
N2A C1A C4A 125.0(2) . . ?
C2A C1A C4A 124.8(2) . . ?
C3A C2A C1A 106.25(19) . . ?
C3A C2A H2A 126.9 . . ?
C1A C2A H2A 126.9 . . ?
N1A C3A C2A 107.35(19) . . ?
N1A C3A C11A 124.6(2) . . ?
C2A C3A C11A 128.0(2) . . ?
C5A C4A C9A 118.7(2) . . ?
C5A C4A C1A 123.0(2) . . ?
C9A C4A C1A 118.3(2) . . ?
C4A C5A C6A 119.9(3) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C7A C6A C5A 121.3(3) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C8A 119.5(3) . . ?
C6A C7A H7A 120.3 . . ?
C8A C7A H7A 120.3 . . ?
C7A C8A C9A 119.8(3) . . ?
C7A C8A H8A 120.1 . . ?
C9A C8A H8A 120.1 . . ?
C8A C9A C4A 120.8(3) . . ?
C8A C9A H9A 119.6 . . ?
C4A C9A H9A 119.6 . . ?
C16A C11A C12A 118.9(2) . . ?
C16A C11A C3A 121.6(2) . . ?
C12A C11A C3A 119.5(2) . . ?
C13A C12A C11A 120.0(3) . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C14A C13A C12A 120.6(3) . . ?
C14A C13A H13A 119.7 . . ?
C12A C13A H13A 119.7 . . ?
C15A C14A C13A 119.4(3) . . ?
C15A C14A H14A 120.3 . . ?
C13A C14A H14A 120.3 . . ?
C14A C15A C16A 120.7(3) . . ?
C14A C15A H15A 119.6 . . ?
C16A C15A H15A 119.6 . . ?
C15A C16A C11A 120.5(2) . . ?
C15A C16A H16A 119.8 . . ?
C11A C16A H16A 119.8 . . ?
N2B C1B C2B 109.36(19) . . ?
N2B C1B C4B 123.72(19) . . ?
C2B C1B C4B 126.9(2) . . ?
C3B C2B C1B 106.3(2) . . ?
C3B C2B H2B 126.8 . . ?
C1B C2B H2B 126.8 . . ?
N1B C3B C2B 107.77(19) . . ?
N1B C3B C11B 123.2(2) . . ?
C2B C3B C11B 129.0(2) . . ?
C9B C4B C5B 118.6(2) . . ?
C9B C4B C1B 119.3(2) . . ?
C5B C4B C1B 121.9(2) . . ?
C6B C5B C4B 120.4(2) . . ?
C6B C5B H5B 119.8 . . ?
C4B C5B H5B 119.8 . . ?
C7B C6B C5B 120.4(2) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 119.8 . . ?
C6B C7B C8B 119.7(2) . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B H7B 120.2 . . ?
C7B C8B C9B 120.2(2) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C8B C9B C4B 120.6(2) . . ?
C8B C9B H9B 119.7 . . ?
C4B C9B H9B 119.7 . . ?
C12B C11B C16B 119.2(2) . . ?
C12B C11B C3B 119.2(2) . . ?
C16B C11B C3B 121.6(2) . . ?
C11B C12B C13B 120.0(3) . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
C14B C13B C12B 120.2(3) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C15B C14B C13B 120.4(2) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C14B C15B C16B 119.8(3) . . ?
C14B C15B H15B 120.1 . . ?
C16B C15B H15B 120.1 . . ?
C15B C16B C11B 120.3(2) . . ?
C15B C16B H16B 119.8 . . ?
C11B C16B H16B 119.8 . . ?
N2C C1C C2C 109.71(19) . . ?
N2C C1C C4C 123.5(2) . . ?
C2C C1C C4C 126.7(2) . . ?
C3C C2C C1C 106.0(2) . . ?
C3C C2C H2C 127.0 . . ?
C1C C2C H2C 127.0 . . ?
N1C C3C C2C 107.8(2) . . ?
N1C C3C C11C 125.4(2) . . ?
C2C C3C C11C 126.8(2) . . ?
C5C C4C C9C 119.4(2) . . ?
C5C C4C C1C 122.1(2) . . ?
C9C C4C C1C 118.5(2) . . ?
C6C C5C C4C 120.0(2) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C7C C6C C5C 119.9(2) . . ?
C7C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C8C C7C C6C 120.4(2) . . ?
C8C C7C H7C 119.8 . . ?
C6C C7C H7C 119.8 . . ?
C7C C8C C9C 119.9(2) . . ?
C7C C8C H8C 120.1 . . ?
C9C C8C H8C 120.1 . . ?
C8C C9C C4C 120.4(2) . . ?
C8C C9C H9C 119.8 . . ?
C4C C9C H9C 119.8 . . ?
C12C C11C C16C 119.3(2) . . ?
C12C C11C C3C 122.5(2) . . ?
C16C C11C C3C 118.1(2) . . ?
C11C C12C C13C 120.1(2) . . ?
C11C C12C H12C 120.0 . . ?
C13C C12C H12C 120.0 . . ?
C14C C13C C12C 120.2(3) . . ?
C14C C13C H13C 119.9 . . ?
C12C C13C H13C 119.9 . . ?
C15C C14C C13C 120.1(2) . . ?
C15C C14C H14C 119.9 . . ?
C13C C14C H14C 119.9 . . ?
C14C C15C C16C 120.0(3) . . ?
C14C C15C H15C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C15C C16C C11C 120.4(2) . . ?
C15C C16C H16C 119.8 . . ?
C11C C16C H16C 119.8 . . ?
C1S O1S C4S 107.2(7) . . ?
C1S O1S Mn1 135.6(7) . . ?
C4S O1S Mn1 116.8(5) . . ?
O1S C1S C2S 103.1(8) . . ?
O1S C1S H1SA 111.1 . . ?
C2S C1S H1SA 111.1 . . ?
O1S C1S H1SB 111.1 . . ?
C2S C1S H1SB 111.1 . . ?
H1SA C1S H1SB 109.1 . . ?
C3S C2S C1S 107.2(7) . . ?
C3S C2S H2SA 110.3 . . ?
C1S C2S H2SA 110.3 . . ?
C3S C2S H2SB 110.3 . . ?
C1S C2S H2SB 110.3 . . ?
H2SA C2S H2SB 108.5 . . ?
C2S C3S C4S 102.8(7) . . ?
C2S C3S H3SA 111.2 . . ?
C4S C3S H3SA 111.2 . . ?
C2S C3S H3SB 111.2 . . ?
C4S C3S H3SB 111.2 . . ?
H3SA C3S H3SB 109.1 . . ?
C3S C4S O1S 100.8(7) . . ?
C3S C4S H4SA 111.6 . . ?
O1S C4S H4SA 111.6 . . ?
C3S C4S H4SB 111.6 . . ?
O1S C4S H4SB 111.6 . . ?
H4SA C4S H4SB 109.4 . . ?
C1S' O1S' C4S' 107.8(8) . . ?
C1S' O1S' Mn1 123.8(7) . . ?
C4S' O1S' Mn1 126.0(8) . . ?
O1S' C1S' C2S' 105.8(9) . . ?
O1S' C1S' H1SC 110.6 . . ?
C2S' C1S' H1SC 110.6 . . ?
O1S' C1S' H1SD 110.6 . . ?
C2S' C1S' H1SD 110.6 . . ?
H1SC C1S' H1SD 108.7 . . ?
C3S' C2S' C1S' 100.8(8) . . ?
C3S' C2S' H2SC 111.6 . . ?
C1S' C2S' H2SC 111.6 . . ?
C3S' C2S' H2SD 111.6 . . ?
C1S' C2S' H2SD 111.6 . . ?
H2SC C2S' H2SD 109.4 . . ?
C4S' C3S' C2S' 109.5(9) . . ?
C4S' C3S' H3SC 109.8 . . ?
C2S' C3S' H3SC 109.8 . . ?
C4S' C3S' H3SD 109.8 . . ?
C2S' C3S' H3SD 109.8 . . ?
H3SC C3S' H3SD 108.2 . . ?
O1S' C4S' C3S' 106.0(9) . . ?
O1S' C4S' H4SC 110.5 . . ?
C3S' C4S' H4SC 110.5 . . ?
O1S' C4S' H4SD 110.5 . . ?
C3S' C4S' H4SD 110.5 . . ?
H4SC C4S' H4SD 108.7 . . ?
C8S O2S C5S 104.8(3) . . ?
O2S C5S C6S 106.8(3) . . ?
O2S C5S H5SA 110.4 . . ?
C6S C5S H5SA 110.4 . . ?
O2S C5S H5SB 110.4 . . ?
C6S C5S H5SB 110.4 . . ?
H5SA C5S H5SB 108.6 . . ?
C5S C6S C7S 104.0(3) . . ?
C5S C6S H6SA 110.9 . . ?
C7S C6S H6SA 110.9 . . ?
C5S C6S H6SB 110.9 . . ?
C7S C6S H6SB 110.9 . . ?
H6SA C6S H6SB 109.0 . . ?
C8S C7S C6S 103.6(4) . . ?
C8S C7S H7SA 111.0 . . ?
C6S C7S H7SA 111.0 . . ?
C8S C7S H7SB 111.0 . . ?
C6S C7S H7SB 111.0 . . ?
H7SA C7S H7SB 109.0 . . ?
O2S C8S C7S 106.1(3) . . ?
O2S C8S C9S 107.4(4) . . ?
C7S C8S C9S 115.8(4) . . ?
O2S C8S H8S 109.1 . . ?
C7S C8S H8S 109.1 . . ?
C9S C8S H8S 109.1 . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C13S O3S C12S 111.4(3) . . ?
C12S C11S H11D 109.5 . . ?
C12S C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
C12S C11S H11F 109.5 . . ?
H11D C11S H11F 109.5 . . ?
H11E C11S H11F 109.5 . . ?
O3S C12S C11S 111.1(3) . . ?
O3S C12S H12D 109.4 . . ?
C11S C12S H12D 109.4 . . ?
O3S C12S H12E 109.4 . . ?
C11S C12S H12E 109.4 . . ?
H12D C12S H12E 108.0 . . ?
O3S C13S C14S 108.9(3) . . ?
O3S C13S H13D 109.9 . . ?
C14S C13S H13D 109.9 . . ?
O3S C13S H13E 109.9 . . ?
C14S C13S H13E 109.9 . . ?
H13D C13S H13E 108.3 . . ?
C13S C14S H14D 109.5 . . ?
C13S C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
C13S C14S H14F 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2C Mn1 O1 O2 -13.8(2) . . . . ?
N2B Mn1 O1 O2 -176.13(11) . . . . ?
O1S Mn1 O1 O2 -93.1(2) . . . . ?
O1S' Mn1 O1 O2 -91.6(3) . . . . ?
N2A Mn1 O1 O2 94.78(11) . . . . ?
N2C Mn1 O2 O1 174.15(10) . . . . ?
N2B Mn1 O2 O1 8.4(2) . . . . ?
O1S Mn1 O2 O1 88.7(3) . . . . ?
O1S' Mn1 O2 O1 90.1(3) . . . . ?
N2A Mn1 O2 O1 -96.59(11) . . . . ?
N1C B1 N1A C3A -113.2(2) . . . . ?
N1B B1 N1A C3A 126.2(2) . . . . ?
N1C B1 N1A N2A 54.5(2) . . . . ?
N1B B1 N1A N2A -66.1(2) . . . . ?
C3A N1A N2A C1A -0.2(2) . . . . ?
B1 N1A N2A C1A -169.76(18) . . . . ?
C3A N1A N2A Mn1 178.10(13) . . . . ?
B1 N1A N2A Mn1 8.5(2) . . . . ?
N1A B1 N1B C3B -119.8(2) . . . . ?
N1C B1 N1B C3B 119.2(2) . . . . ?
N1A B1 N1B N2B 53.2(2) . . . . ?
N1C B1 N1B N2B -67.8(2) . . . . ?
C3B N1B N2B C1B 0.1(2) . . . . ?
B1 N1B N2B C1B -174.17(18) . . . . ?
C3B N1B N2B Mn1 -168.69(13) . . . . ?
B1 N1B N2B Mn1 17.1(2) . . . . ?
N1A B1 N1C C3C 128.5(2) . . . . ?
N1B B1 N1C C3C -110.7(2) . . . . ?
N1A B1 N1C N2C -64.8(2) . . . . ?
N1B B1 N1C N2C 56.1(2) . . . . ?
C3C N1C N2C C1C 0.4(2) . . . . ?
B1 N1C N2C C1C -168.68(18) . . . . ?
C3C N1C N2C Mn1 169.62(13) . . . . ?
B1 N1C N2C Mn1 0.5(2) . . . . ?
N1A N2A C1A C2A 0.4(2) . . . . ?
Mn1 N2A C1A C2A -176.92(18) . . . . ?
N1A N2A C1A C4A -179.6(2) . . . . ?
Mn1 N2A C1A C4A 3.0(4) . . . . ?
N2A C1A C2A C3A -0.5(3) . . . . ?
C4A C1A C2A C3A 179.6(2) . . . . ?
N2A N1A C3A C2A -0.1(2) . . . . ?
B1 N1A C3A C2A 168.7(2) . . . . ?
N2A N1A C3A C11A 177.0(2) . . . . ?
B1 N1A C3A C11A -14.2(3) . . . . ?
C1A C2A C3A N1A 0.3(3) . . . . ?
C1A C2A C3A C11A -176.6(2) . . . . ?
N2A C1A C4A C5A 24.9(4) . . . . ?
C2A C1A C4A C5A -155.2(3) . . . . ?
N2A C1A C4A C9A -157.2(2) . . . . ?
C2A C1A C4A C9A 22.8(3) . . . . ?
C9A C4A C5A C6A -0.1(4) . . . . ?
C1A C4A C5A C6A 177.8(3) . . . . ?
C4A C5A C6A C7A -0.1(5) . . . . ?
C5A C6A C7A C8A 0.2(5) . . . . ?
C6A C7A C8A C9A 0.1(5) . . . . ?
C7A C8A C9A C4A -0.3(4) . . . . ?
C5A C4A C9A C8A 0.3(4) . . . . ?
C1A C4A C9A C8A -177.7(2) . . . . ?
N1A C3A C11A C16A -47.8(3) . . . . ?
C2A C3A C11A C16A 128.7(3) . . . . ?
N1A C3A C11A C12A 134.7(2) . . . . ?
C2A C3A C11A C12A -48.8(3) . . . . ?
C16A C11A C12A C13A -0.6(4) . . . . ?
C3A C11A C12A C13A 176.9(2) . . . . ?
C11A C12A C13A C14A -0.2(4) . . . . ?
C12A C13A C14A C15A 0.9(4) . . . . ?
C13A C14A C15A C16A -0.9(4) . . . . ?
C14A C15A C16A C11A 0.1(4) . . . . ?
C12A C11A C16A C15A 0.6(3) . . . . ?
C3A C11A C16A C15A -176.9(2) . . . . ?
N1B N2B C1B C2B 0.1(2) . . . . ?
Mn1 N2B C1B C2B 165.42(16) . . . . ?
N1B N2B C1B C4B -179.23(18) . . . . ?
Mn1 N2B C1B C4B -13.9(3) . . . . ?
N2B C1B C2B C3B -0.2(2) . . . . ?
C4B C1B C2B C3B 179.1(2) . . . . ?
N2B N1B C3B C2B -0.2(2) . . . . ?
B1 N1B C3B C2B 173.4(2) . . . . ?
N2B N1B C3B C11B -179.27(19) . . . . ?
B1 N1B C3B C11B -5.7(3) . . . . ?
C1B C2B C3B N1B 0.3(2) . . . . ?
C1B C2B C3B C11B 179.3(2) . . . . ?
N2B C1B C4B C9B 140.6(2) . . . . ?
C2B C1B C4B C9B -38.6(3) . . . . ?
N2B C1B C4B C5B -42.8(3) . . . . ?
C2B C1B C4B C5B 138.0(2) . . . . ?
C9B C4B C5B C6B 0.2(3) . . . . ?
C1B C4B C5B C6B -176.5(2) . . . . ?
C4B C5B C6B C7B -0.8(3) . . . . ?
C5B C6B C7B C8B 0.4(4) . . . . ?
C6B C7B C8B C9B 0.5(4) . . . . ?
C7B C8B C9B C4B -1.1(4) . . . . ?
C5B C4B C9B C8B 0.8(3) . . . . ?
C1B C4B C9B C8B 177.5(2) . . . . ?
N1B C3B C11B C12B 129.8(2) . . . . ?
C2B C3B C11B C12B -49.0(3) . . . . ?
N1B C3B C11B C16B -49.8(3) . . . . ?
C2B C3B C11B C16B 131.4(3) . . . . ?
C16B C11B C12B C13B 2.8(4) . . . . ?
C3B C11B C12B C13B -176.8(2) . . . . ?
C11B C12B C13B C14B -0.1(4) . . . . ?
C12B C13B C14B C15B -2.2(4) . . . . ?
C13B C14B C15B C16B 1.8(4) . . . . ?
C14B C15B C16B C11B 0.9(4) . . . . ?
C12B C11B C16B C15B -3.2(4) . . . . ?
C3B C11B C16B C15B 176.4(2) . . . . ?
N1C N2C C1C C2C 0.0(2) . . . . ?
Mn1 N2C C1C C2C -166.47(16) . . . . ?
N1C N2C C1C C4C -179.65(19) . . . . ?
Mn1 N2C C1C C4C 13.8(3) . . . . ?
N2C C1C C2C C3C -0.4(3) . . . . ?
C4C C1C C2C C3C 179.2(2) . . . . ?
N2C N1C C3C C2C -0.7(2) . . . . ?
B1 N1C C3C C2C 167.2(2) . . . . ?
N2C N1C C3C C11C 177.4(2) . . . . ?
B1 N1C C3C C11C -14.8(3) . . . . ?
C1C C2C C3C N1C 0.7(2) . . . . ?
C1C C2C C3C C11C -177.3(2) . . . . ?
N2C C1C C4C C5C 41.8(3) . . . . ?
C2C C1C C4C C5C -137.8(3) . . . . ?
N2C C1C C4C C9C -139.8(2) . . . . ?
C2C C1C C4C C9C 40.6(3) . . . . ?
C9C C4C C5C C6C 0.3(4) . . . . ?
C1C C4C C5C C6C 178.8(2) . . . . ?
C4C C5C C6C C7C -0.3(4) . . . . ?
C5C C6C C7C C8C 0.2(4) . . . . ?
C6C C7C C8C C9C -0.2(4) . . . . ?
C7C C8C C9C C4C 0.3(4) . . . . ?
C5C C4C C9C C8C -0.4(4) . . . . ?
C1C C4C C9C C8C -178.8(2) . . . . ?
N1C C3C C11C C12C -44.1(3) . . . . ?
C2C C3C C11C C12C 133.6(3) . . . . ?
N1C C3C C11C C16C 139.5(2) . . . . ?
C2C C3C C11C C16C -42.9(3) . . . . ?
C16C C11C C12C C13C -0.7(4) . . . . ?
C3C C11C C12C C13C -177.1(2) . . . . ?
C11C C12C C13C C14C 0.5(4) . . . . ?
C12C C13C C14C C15C 0.4(4) . . . . ?
C13C C14C C15C C16C -1.0(4) . . . . ?
C14C C15C C16C C11C 0.8(4) . . . . ?
C12C C11C C16C C15C 0.1(3) . . . . ?
C3C C11C C16C C15C 176.6(2) . . . . ?
C4S O1S C1S C2S -22.9(16) . . . . ?
Mn1 O1S C1S C2S 165.3(8) . . . . ?
O1S C1S C2S C3S -4.0(16) . . . . ?
C1S C2S C3S C4S 29.0(12) . . . . ?
C2S C3S C4S O1S -41.7(9) . . . . ?
C1S O1S C4S C3S 41.0(14) . . . . ?
Mn1 O1S C4S C3S -145.4(7) . . . . ?
C4S' O1S' C1S' C2S' 23.1(16) . . . . ?
Mn1 O1S' C1S' C2S' -173.6(8) . . . . ?
O1S' C1S' C2S' C3S' -31.1(15) . . . . ?
C1S' C2S' C3S' C4S' 28.7(16) . . . . ?
C1S' O1S' C4S' C3S' -5.2(18) . . . . ?
Mn1 O1S' C4S' C3S' -168.1(12) . . . . ?
C2S' C3S' C4S' O1S' -15.7(19) . . . . ?
C8S O2S C5S C6S 28.8(4) . . . . ?
O2S C5S C6S C7S -7.5(5) . . . . ?
C5S C6S C7S C8S -15.5(5) . . . . ?
C5S O2S C8S C7S -39.5(4) . . . . ?
C5S O2S C8S C9S -164.0(3) . . . . ?
C6S C7S C8S O2S 34.1(4) . . . . ?
C6S C7S C8S C9S 153.2(4) . . . . ?
C13S O3S C12S C11S 177.1(4) . . . . ?
C12S O3S C13S C14S 177.5(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
C4S H4SA O1 0.99 2.62 3.239(10) 120.4 .
C4S H4SA O2 0.99 2.60 3.133(11) 113.9 .

_refine_diff_density_max         0.957
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.064

_shelxl_version_number           2013-4



_database_code_depnum_ccdc_archive 'CCDC 1018687'
