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

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#
#                 Cambridge Crystallographic Data Centre
#                                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.
#
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#  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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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data_3



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'C15 H23 B Mn O3 P'



_chemical_formula_sum            
'C15 H23 B Mn O3 P'

_chemical_formula_weight         348.05



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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'



_symmetry_cell_setting           Hexagonal

_symmetry_space_group_name_H-M   P6(3)/m

_symmetry_space_group_name_Hall  '-P 6c'



loop_

_symmetry_equiv_pos_as_xyz












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



_cell_length_a                   16.5774(7)

_cell_length_b                   16.5774(7)

_cell_length_c                   10.5446(5)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                120.00

_cell_volume                     2509.54(19)

_cell_formula_units_Z            6

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9830

_cell_measurement_theta_min      2.40

_cell_measurement_theta_max      28.28



_exptl_crystal_description       needle

_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.14

_exptl_crystal_size_mid          0.04

_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.382

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1092

_exptl_absorpt_coefficient_mu    0.890

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.5787

_exptl_absorpt_correction_T_max  0.7457

_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'



_exptl_special_details           
; 

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a a glass fiber and transferred to stream of cold nitrogen. 

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'ImS micro-focus sealed X-ray tube'

_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker D8 Quest'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            36754

_diffrn_reflns_av_R_equivalents  0.0635

_diffrn_reflns_av_sigmaI/netI    0.0210

_diffrn_reflns_limit_h_min       -20

_diffrn_reflns_limit_h_max       20

_diffrn_reflns_limit_k_min       -20

_diffrn_reflns_limit_k_max       20

_diffrn_reflns_limit_l_min       -13

_diffrn_reflns_limit_l_max       13

_diffrn_reflns_theta_min         2.40

_diffrn_reflns_theta_max         26.36

_reflns_number_total             1816

_reflns_number_gt                1619

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 ver. 2012.4-3 (Bruker AXS)'

_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'


_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'


_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'


_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 

Refinement of F² against ALL reflections.  The weighted
R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are
based 

 on F, with F set to zero for negative F². The threshold
expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is 

 not relevant to the choice of reflections for refinement. 
R-factors based 

 on F² are statistically about twice as large as those based on
F, and R- 

 factors based on ALL data will be even larger. 

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0530P)²+2.8190P] where
P=(Fo²+2Fc²)/3
;

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         1816

_refine_ls_number_parameters     113

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0491

_refine_ls_R_factor_gt           0.0424

_refine_ls_wR_factor_ref         0.1050

_refine_ls_wR_factor_gt          0.1013

_refine_ls_goodness_of_fit_ref   1.154

_refine_ls_restrained_S_all      1.154

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group































Mn1 Mn 0.61971(3) 0.74789(3) 0.7500 0.00951(17) Uani 1 2 d S . .
B1 B 0.6664(2) 0.6407(2) 0.7500 0.0109(7) Uani 1 2 d S . .
O1 O 0.80056(17) 0.92028(16) 0.7500 0.0238(6) Uani 1 2 d S . .
C1 C 0.7314(2) 0.8495(2) 0.7500 0.0150(7) Uani 1 2 d S . .
O2 O 0.65055(11) 0.67690(11) 0.50849(15) 0.0168(4) Uani 1 1 d . . .
C2 C 0.64686(14) 0.68984(15) 0.6191(2) 0.0121(5) Uani 1 1 d . . .
C1_1 C 0.4674(2) 0.6789(2) 0.7500 0.0184(7) Uani 1 2 d S . .
H1_1 H 0.4265 0.6134 0.7500 0.022 Uiso 1 2 calc SR . .
C2_1 C 0.50299(16) 0.73584(17) 0.6413(2) 0.0177(5) Uani 1 1 d . . .
H2_1 H 0.4903 0.7153 0.5557 0.021 Uiso 1 1 calc R . .
C3_1 C 0.56057(16) 0.82843(16) 0.6818(2) 0.0160(5) Uani 1 1 d . . .
H3_1 H 0.5935 0.8813 0.6286 0.019 Uiso 1 1 calc R . .
C1_2 C 0.6006(2) 0.5268(2) 0.7500 0.0126(6) Uani 1 2 d S . .
C2_2 C 0.4984(2) 0.4966(2) 0.7500 0.0195(7) Uani 1 2 d S . .
H2A_2 H 0.4823 0.5156 0.6702 0.029 Uiso 0.50 1 calc PR . .
H2B_2 H 0.4848 0.5259 0.8213 0.029 Uiso 0.50 1 calc PR . .
H2C_2 H 0.4615 0.4287 0.7585 0.029 Uiso 0.50 1 calc PR . .
C3_2 C 0.61898(18) 0.48321(17) 0.6311(2) 0.0195(5) Uani 1 1 d . . .
H3A_2 H 0.5786 0.4154 0.6334 0.029 Uiso 1 1 calc R . .
H3B_2 H 0.6843 0.4988 0.6302 0.029 Uiso 1 1 calc R . .
H3C_2 H 0.6056 0.5079 0.5545 0.029 Uiso 1 1 calc R . .
P1_3 P 0.80329(5) 0.69640(6) 0.7500 0.0103(2) Uani 1 2 d S . .
C2_3 C 0.85935(16) 0.76797(17) 0.6123(2) 0.0173(5) Uani 1 1 d . . .
H2A_3 H 0.8424 0.8166 0.6055 0.026 Uiso 1 1 calc R . .
H2B_3 H 0.8389 0.7291 0.5358 0.026 Uiso 1 1 calc R . .
H2C_3 H 0.9271 0.7969 0.6209 0.026 Uiso 1 1 calc R . .
C1_3 C 0.8500(3) 0.6178(2) 0.7500 0.0193(7) Uani 1 2 d S . .
H1A_3 H 0.8428 0.5905 0.8346 0.029 Uiso 0.50 1 calc PR . .
H1B_3 H 0.9162 0.6524 0.7275 0.029 Uiso 0.50 1 calc PR . .
H1C_3 H 0.8162 0.5681 0.6879 0.029 Uiso 0.50 1 calc PR . .






_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 C1 1.774(3) . ?
Mn1 C2 1.862(2) 10_557 ?
Mn1 C2 1.862(2) . ?
Mn1 C3_1 2.137(2) 10_557 ?
Mn1 C3_1 2.137(2) . ?
Mn1 C2_1 2.171(2) . ?
Mn1 C2_1 2.171(2) 10_557 ?
Mn1 C1_1 2.190(3) . ?
Mn1 B1 2.266(4) . ?
B1 C1_2 1.641(4) . ?
B1 C2 1.715(3) . ?
B1 C2 1.715(3) 10_557 ?
B1 P1_3 1.976(4) . ?
O1 C1 1.160(4) . ?
O2 C2 1.192(3) . ?
C1_1 C2_1 1.413(3) 10_557 ?
C1_1 C2_1 1.413(3) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.409(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C3_1 1.438(5) 10_557 ?
C3_1 H3_1 0.9500 . ?
C1_2 C2_2 1.508(5) . ?
C1_2 C3_2 1.552(3) 10_557 ?
C1_2 C3_2 1.552(3) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
P1_3 C2_3 1.811(2) . ?
P1_3 C2_3 1.811(2) 10_557 ?
P1_3 C1_3 1.819(3) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 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








































































































C1 Mn1 C2 94.78(9) . 10_557 ?
C1 Mn1 C2 94.78(10) . . ?
C2 Mn1 C2 95.70(14) 10_557 . ?
C1 Mn1 C3_1 89.66(12) . 10_557 ?
C2 Mn1 C3_1 112.22(10) 10_557 10_557 ?
C2 Mn1 C3_1 151.28(10) . 10_557 ?
C1 Mn1 C3_1 89.66(12) . . ?
C2 Mn1 C3_1 151.28(10) 10_557 . ?
C2 Mn1 C3_1 112.22(10) . . ?
C3_1 Mn1 C3_1 39.32(13) 10_557 . ?
C1 Mn1 C2_1 123.14(10) . . ?
C2 Mn1 C2_1 141.14(9) 10_557 . ?
C2 Mn1 C2_1 89.73(9) . . ?
C3_1 Mn1 C2_1 64.48(9) 10_557 . ?
C3_1 Mn1 C2_1 38.16(9) . . ?
C1 Mn1 C2_1 123.14(10) . 10_557 ?
C2 Mn1 C2_1 89.74(9) 10_557 10_557 ?
C2 Mn1 C2_1 141.14(9) . 10_557 ?
C3_1 Mn1 C2_1 38.16(9) 10_557 10_557 ?
C3_1 Mn1 C2_1 64.48(9) . 10_557 ?
C2_1 Mn1 C2_1 63.78(13) . 10_557 ?
C1 Mn1 C1_1 151.59(14) . . ?
C2 Mn1 C1_1 104.09(9) 10_557 . ?
C2 Mn1 C1_1 104.09(9) . . ?
C3_1 Mn1 C1_1 63.72(10) 10_557 . ?
C3_1 Mn1 C1_1 63.72(10) . . ?
C2_1 Mn1 C1_1 37.82(8) . . ?
C2_1 Mn1 C1_1 37.82(8) 10_557 . ?
C1 Mn1 B1 98.09(14) . . ?
C2 Mn1 B1 47.86(7) 10_557 . ?
C2 Mn1 B1 47.86(7) . . ?
C3_1 Mn1 B1 158.93(7) 10_557 . ?
C3_1 Mn1 B1 158.93(7) . . ?
C2_1 Mn1 B1 124.49(9) . . ?
C2_1 Mn1 B1 124.49(9) 10_557 . ?
C1_1 Mn1 B1 110.32(13) . . ?
C1_2 B1 C2 111.81(16) . . ?
C1_2 B1 C2 111.82(16) . 10_557 ?
C2 B1 C2 107.3(2) . 10_557 ?
C1_2 B1 P1_3 119.0(2) . . ?
C2 B1 P1_3 102.92(15) . . ?
C2 B1 P1_3 102.92(15) 10_557 . ?
C1_2 B1 Mn1 127.6(2) . . ?
C2 B1 Mn1 53.64(12) . . ?
C2 B1 Mn1 53.64(12) 10_557 . ?
P1_3 B1 Mn1 113.33(16) . . ?
O1 C1 Mn1 174.1(3) . . ?
O2 C2 B1 131.5(2) . . ?
O2 C2 Mn1 149.90(19) . . ?
B1 C2 Mn1 78.50(14) . . ?
C2_1 C1_1 C2_1 108.5(3) 10_557 . ?
C2_1 C1_1 Mn1 70.35(16) 10_557 . ?
C2_1 C1_1 Mn1 70.35(16) . . ?
C2_1 C1_1 H1_1 125.8 10_557 . ?
C2_1 C1_1 H1_1 125.8 . . ?
Mn1 C1_1 H1_1 125.1 . . ?
C3_1 C2_1 C1_1 108.1(2) . . ?
C3_1 C2_1 Mn1 69.64(13) . . ?
C1_1 C2_1 Mn1 71.83(16) . . ?
C3_1 C2_1 H2_1 125.9 . . ?
C1_1 C2_1 H2_1 125.9 . . ?
Mn1 C2_1 H2_1 124.2 . . ?
C2_1 C3_1 C3_1 107.67(14) . 10_557 ?
C2_1 C3_1 Mn1 72.19(13) . . ?
C3_1 C3_1 Mn1 70.34(6) 10_557 . ?
C2_1 C3_1 H3_1 126.2 . . ?
C3_1 C3_1 H3_1 126.2 10_557 . ?
Mn1 C3_1 H3_1 123.0 . . ?
C2_2 C1_2 C3_2 107.18(18) . 10_557 ?
C2_2 C1_2 C3_2 107.18(18) . . ?
C3_2 C1_2 C3_2 107.8(3) 10_557 . ?
C2_2 C1_2 B1 111.8(3) . . ?
C3_2 C1_2 B1 111.30(17) 10_557 . ?
C3_2 C1_2 B1 111.30(17) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C1_2 C3_2 H3A_2 109.5 . . ?
C1_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C1_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_3 P1_3 C2_3 106.68(16) . 10_557 ?
C2_3 P1_3 C1_3 101.92(11) . . ?
C2_3 P1_3 C1_3 101.92(10) 10_557 . ?
C2_3 P1_3 B1 113.55(9) . . ?
C2_3 P1_3 B1 113.55(9) 10_557 . ?
C1_3 P1_3 B1 117.76(16) . . ?
P1_3 C2_3 H2A_3 109.5 . . ?
P1_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
P1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
P1_3 C1_3 H1A_3 109.5 . . ?
P1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
P1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?



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




























































































































C1 Mn1 B1 C1_2 180.0 . . . . ?
C2 Mn1 B1 C1_2 90.87(12) 10_557 . . . ?
C2 Mn1 B1 C1_2 -90.87(12) . . . . ?
C3_1 Mn1 B1 C1_2 69.4(3) 10_557 . . . ?
C3_1 Mn1 B1 C1_2 -69.4(3) . . . . ?
C2_1 Mn1 B1 C1_2 -39.86(9) . . . . ?
C2_1 Mn1 B1 C1_2 39.86(9) 10_557 . . . ?
C1_1 Mn1 B1 C1_2 0.0 . . . . ?
C1 Mn1 B1 C2 -89.13(12) . . . . ?
C2 Mn1 B1 C2 -178.3(2) 10_557 . . . ?
C3_1 Mn1 B1 C2 160.2(2) 10_557 . . . ?
C3_1 Mn1 B1 C2 21.5(4) . . . . ?
C2_1 Mn1 B1 C2 51.01(17) . . . . ?
C2_1 Mn1 B1 C2 130.73(12) 10_557 . . . ?
C1_1 Mn1 B1 C2 90.87(12) . . . . ?
C1 Mn1 B1 C2 89.13(12) . . . 10_557 ?
C2 Mn1 B1 C2 178.3(2) . . . 10_557 ?
C3_1 Mn1 B1 C2 -21.5(4) 10_557 . . 10_557 ?
C3_1 Mn1 B1 C2 -160.2(2) . . . 10_557 ?
C2_1 Mn1 B1 C2 -130.73(12) . . . 10_557 ?
C2_1 Mn1 B1 C2 -51.01(17) 10_557 . . 10_557 ?
C1_1 Mn1 B1 C2 -90.87(12) . . . 10_557 ?
C1 Mn1 B1 P1_3 0.0 . . . . ?
C2 Mn1 B1 P1_3 -89.13(12) 10_557 . . . ?
C2 Mn1 B1 P1_3 89.13(12) . . . . ?
C3_1 Mn1 B1 P1_3 -110.6(3) 10_557 . . . ?
C3_1 Mn1 B1 P1_3 110.6(3) . . . . ?
C2_1 Mn1 B1 P1_3 140.14(9) . . . . ?
C2_1 Mn1 B1 P1_3 -140.14(9) 10_557 . . . ?
C1_1 Mn1 B1 P1_3 180.0 . . . . ?
C1_2 B1 C2 O2 -56.0(4) . . . . ?
C2 B1 C2 O2 -178.92(16) 10_557 . . . ?
P1_3 B1 C2 O2 72.9(3) . . . . ?
Mn1 B1 C2 O2 -177.5(3) . . . . ?
C1_2 B1 C2 Mn1 121.5(2) . . . . ?
C2 B1 C2 Mn1 -1.5(2) 10_557 . . . ?
P1_3 B1 C2 Mn1 -109.61(13) . . . . ?
C1 Mn1 C2 O2 -87.2(4) . . . . ?
C2 Mn1 C2 O2 177.5(3) 10_557 . . . ?
C3_1 Mn1 C2 O2 10.9(5) 10_557 . . . ?
C3_1 Mn1 C2 O2 4.4(4) . . . . ?
C2_1 Mn1 C2 O2 36.0(4) . . . . ?
C2_1 Mn1 C2 O2 80.8(4) 10_557 . . . ?
C1_1 Mn1 C2 O2 71.4(4) . . . . ?
B1 Mn1 C2 O2 176.2(4) . . . . ?
C1 Mn1 C2 B1 96.59(15) . . . . ?
C2 Mn1 C2 B1 1.29(17) 10_557 . . . ?
C3_1 Mn1 C2 B1 -165.3(2) 10_557 . . . ?
C3_1 Mn1 C2 B1 -171.82(14) . . . . ?
C2_1 Mn1 C2 B1 -140.16(15) . . . . ?
C2_1 Mn1 C2 B1 -95.40(18) 10_557 . . . ?
C1_1 Mn1 C2 B1 -104.81(15) . . . . ?
C1 Mn1 C1_1 C2_1 -59.49(14) . . . 10_557 ?
C2 Mn1 C1_1 C2_1 70.66(17) 10_557 . . 10_557 ?
C2 Mn1 C1_1 C2_1 170.37(15) . . . 10_557 ?
C3_1 Mn1 C1_1 C2_1 -37.45(15) 10_557 . . 10_557 ?
C3_1 Mn1 C1_1 C2_1 -81.52(17) . . . 10_557 ?
C2_1 Mn1 C1_1 C2_1 -119.0(3) . . . 10_557 ?
B1 Mn1 C1_1 C2_1 120.51(14) . . . 10_557 ?
C1 Mn1 C1_1 C2_1 59.49(14) . . . . ?
C2 Mn1 C1_1 C2_1 -170.37(15) 10_557 . . . ?
C2 Mn1 C1_1 C2_1 -70.66(17) . . . . ?
C3_1 Mn1 C1_1 C2_1 81.52(17) 10_557 . . . ?
C3_1 Mn1 C1_1 C2_1 37.45(15) . . . . ?
C2_1 Mn1 C1_1 C2_1 119.0(3) 10_557 . . . ?
B1 Mn1 C1_1 C2_1 -120.51(14) . . . . ?
C2_1 C1_1 C2_1 C3_1 -0.2(3) 10_557 . . . ?
Mn1 C1_1 C2_1 C3_1 -60.50(16) . . . . ?
C2_1 C1_1 C2_1 Mn1 60.3(2) 10_557 . . . ?
C1 Mn1 C2_1 C3_1 -32.62(18) . . . . ?
C2 Mn1 C2_1 C3_1 133.06(17) 10_557 . . . ?
C2 Mn1 C2_1 C3_1 -128.16(15) . . . . ?
C3_1 Mn1 C2_1 C3_1 38.74(15) 10_557 . . . ?
C2_1 Mn1 C2_1 C3_1 81.35(14) 10_557 . . . ?
C1_1 Mn1 C2_1 C3_1 118.1(2) . . . . ?
B1 Mn1 C2_1 C3_1 -163.35(13) . . . . ?
C1 Mn1 C2_1 C1_1 -150.69(16) . . . . ?
C2 Mn1 C2_1 C1_1 15.0(2) 10_557 . . . ?
C2 Mn1 C2_1 C1_1 113.77(16) . . . . ?
C3_1 Mn1 C2_1 C1_1 -79.33(16) 10_557 . . . ?
C3_1 Mn1 C2_1 C1_1 -118.1(2) . . . . ?
C2_1 Mn1 C2_1 C1_1 -36.72(17) 10_557 . . . ?
B1 Mn1 C2_1 C1_1 78.58(17) . . . . ?
C1_1 C2_1 C3_1 C3_1 0.1(2) . . . 10_557 ?
Mn1 C2_1 C3_1 C3_1 -61.76(6) . . . 10_557 ?
C1_1 C2_1 C3_1 Mn1 61.89(19) . . . . ?
C1 Mn1 C3_1 C2_1 153.17(14) . . . . ?
C2 Mn1 C3_1 C2_1 -107.5(2) 10_557 . . . ?
C2 Mn1 C3_1 C2_1 58.14(16) . . . . ?
C3_1 Mn1 C3_1 C2_1 -116.95(13) 10_557 . . . ?
C2_1 Mn1 C3_1 C2_1 -79.34(19) 10_557 . . . ?
C1_1 Mn1 C3_1 C2_1 -37.12(13) . . . . ?
B1 Mn1 C3_1 C2_1 41.1(3) . . . . ?
C1 Mn1 C3_1 C3_1 -89.88(4) . . . 10_557 ?
C2 Mn1 C3_1 C3_1 9.47(17) 10_557 . . 10_557 ?
C2 Mn1 C3_1 C3_1 175.09(9) . . . 10_557 ?
C2_1 Mn1 C3_1 C3_1 116.95(13) . . . 10_557 ?
C2_1 Mn1 C3_1 C3_1 37.61(9) 10_557 . . 10_557 ?
C1_1 Mn1 C3_1 C3_1 79.84(6) . . . 10_557 ?
B1 Mn1 C3_1 C3_1 158.0(3) . . . 10_557 ?
C2 B1 C1_2 C2_2 -60.15(17) . . . . ?
C2 B1 C1_2 C2_2 60.15(17) 10_557 . . . ?
P1_3 B1 C1_2 C2_2 180.0 . . . . ?
Mn1 B1 C1_2 C2_2 0.0 . . . . ?
C2 B1 C1_2 C3_2 180.0(2) . . . 10_557 ?
C2 B1 C1_2 C3_2 -59.7(3) 10_557 . . 10_557 ?
P1_3 B1 C1_2 C3_2 60.15(19) . . . 10_557 ?
Mn1 B1 C1_2 C3_2 -119.85(19) . . . 10_557 ?
C2 B1 C1_2 C3_2 59.7(3) . . . . ?
C2 B1 C1_2 C3_2 180.0(2) 10_557 . . . ?
P1_3 B1 C1_2 C3_2 -60.15(19) . . . . ?
Mn1 B1 C1_2 C3_2 119.85(19) . . . . ?
C1_2 B1 P1_3 C2_3 118.95(10) . . . . ?
C2 B1 P1_3 C2_3 -5.3(2) . . . . ?
C2 B1 P1_3 C2_3 -116.75(14) 10_557 . . . ?
Mn1 B1 P1_3 C2_3 -61.05(10) . . . . ?
C1_2 B1 P1_3 C2_3 -118.95(10) . . . 10_557 ?
C2 B1 P1_3 C2_3 116.75(14) . . . 10_557 ?
C2 B1 P1_3 C2_3 5.3(2) 10_557 . . 10_557 ?
Mn1 B1 P1_3 C2_3 61.05(10) . . . 10_557 ?
C1_2 B1 P1_3 C1_3 0.0 . . . . ?
C2 B1 P1_3 C1_3 -124.30(14) . . . . ?
C2 B1 P1_3 C1_3 124.30(14) 10_557 . . . ?
Mn1 B1 P1_3 C1_3 180.0 . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.36

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.471

_refine_diff_density_min         -0.536

_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 976330'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#
#  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.
#
data_4



# start Validation Reply Form

_vrf_PLAT413_4                   
;

PROBLEM: Short Inter XH3 .. XHn     H2_2   ..  H5D_5   ..      
1.67 Ang.  

RESPONSE: All questioned distances concern iso-Bu moiety with low
occupancy of 

4-5%. The experiments on reactivity of the Mn-borylene showed that
in elevated

temperatures the boron bound tert-Bu group can isomerise to
iso-Bu.

Indeed, if refinement of tert-butyl ligand was performed only
including typical

disorder of tert-butyle by rotation around B-C bond, the two
highest residual 

peaks where located in space between t-Bu and Cp ligands of both
molecules.



	x	y	z	sof    Peak   Distances to nearest
atoms 

					      (including symmetry
equivalents)

Q1   0.5676  0.0332  0.9062   1.00000  1.45   0.75 H4B_14  1.50
H3A_13  

					      1.67 C4_14  2.03
H4A_14

Q2   0.9300  0.0389  0.8327   1.00000  1.38   1.07 H3A_4  1.60
H4B_3  

					      1.98 H2_2  2.02 C3_4



The low occupancy of iso-Bu in structure allow only
geometry-restrained 

refinement. It improves, however, dramatically residual density
map.

The highest peak with 1.23 electrons is located only 0.22 A from
iso-Bu

methyl groups carbon C5_15 (and this value could be lowered if
full geometrical

refinement of iso-Bu was possible) and the following peaks are
lower than 0.41e.

Unfortunately, if we include iso-Bu residue in refinement, we
observe short 

contacts between iso-Bu and Cp hydrogen atoms. These, in our
opinion, can be 

disregarded as the Cp-ligand is known to rotate around
metal-centroid axis, 

and thus if only 5% of it would be in position rotated by 72\% the
shortest 

H-H distace would grow to ~200 pm.  

;



_vrf_PLAT094_4                   
;

PROBLEM: Ratio of Maximum / Minimum Residual Density ....      
3.91   

RESPONSE: The highest peak with 1.23 electrons is located only
0.22 A from 

iso-Bu methyl groups carbon C5_15. This group, due to low
occupancy, was not 

refined.

;

# end Validation Reply Form





_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'C18 H24 B Mn N2 O2'



_chemical_formula_sum            
'C18 H24 B Mn N2 O2'

_chemical_formula_weight         366.14



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'
B B 0.0013 0.0007 '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'
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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c

_symmetry_space_group_name_Hall  '-P 2ybc'



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   24.302(2)

_cell_length_b                   7.8695(7)

_cell_length_c                   21.291(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 115.979(7)

_cell_angle_gamma                90.00

_cell_volume                     3660.4(6)

_cell_formula_units_Z            8

_cell_measurement_temperature    293(2)

_cell_measurement_reflns_used    9977

_cell_measurement_theta_min      2.674

_cell_measurement_theta_max      27.473



_exptl_crystal_description       needle

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.163

_exptl_crystal_size_mid          0.146

_exptl_crystal_size_min          0.065

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.329

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1536

_exptl_absorpt_coefficient_mu    0.733

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_correction_T_min  0.5673

_exptl_absorpt_correction_T_max  0.7457

_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'



_exptl_special_details           
; 

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a a glass fiber and transferred to stream of cold nitrogen. 

;

loop_

_exptl_crystal_face_index_h

_exptl_crystal_face_index_k

_exptl_crystal_face_index_l

_exptl_crystal_face_perp_dist












2.00 -2.00 1.00 0.0750
-1.00 -1.00 0.00 0.0710
-1.00 2.00 2.00 0.0560
-1.00 0.00 2.00 0.0530
0.00 1.00 1.00 0.0320
0.00 -1.00 -1.00 0.0250
0.00 1.00 2.00 0.0320
-1.00 -2.00 2.00 0.0610
0.00 0.00 1.00 0.0320
0.00 0.00 -1.00 0.0230
0.00 -2.00 1.00 0.0570
0.00 2.00 -1.00 0.0150





_diffrn_ambient_temperature      293(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker SMART-APEX'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            57971

_diffrn_reflns_av_R_equivalents  0.0680

_diffrn_reflns_av_sigmaI/netI    0.0487

_diffrn_reflns_limit_h_min       -30

_diffrn_reflns_limit_h_max       30

_diffrn_reflns_limit_k_min       -9

_diffrn_reflns_limit_k_max       9

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_min         2.52

_diffrn_reflns_theta_max         26.37

_reflns_number_total             7403

_reflns_number_gt                6394

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Smart NT ver. 5.63 (Bruker AXS)'

_computing_cell_refinement       'Saint+ NT ver. 7.68A (Bruker AXS)'

_computing_data_reduction        'Saint+ NT ver. 7.68A (Bruker AXS)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'


_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 

 Refinement of F² against ALL reflections.  The weighted
R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are
based 

 on F, with F set to zero for negative F². The threshold
expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is 

 not relevant to the choice of reflections for refinement. 
R-factors based 

 on F² are statistically about twice as large as those based on
F, and R- 

 factors based on ALL data will be even larger. 

 The crystal was twined by (1 0 0) 2-fold axis and was refined
with final BASF

 parameter of 48%.

 The displacement parameters of the opposite methyl-carbon atoms
belonging to 

 disordered t Bu residues were constrained to the same value. The
position of 

 boron-bound carbon was kept at the same coordinates for all three


 butyl-residues. The low occupancy of iso-Bu in structure allow
only 

 geometry-restrained  refinement. The carbon 1 2 distances were
restraint during 

 refinement to the value of 1.54 Å and the 1 3 to 2.55 Å (DFIX
restraint). The 

 Uii displacement parameters carbon atoms in butyl-groups were
restrained with 

 ISOR keyword to approximate isotropic  behavior. 

 The 'rigid bond' restraint was used for all bonds in these groups
(DELU). 

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0563P)²+1.7892P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         7403

_refine_ls_number_parameters     496

_refine_ls_number_restraints     124

_refine_ls_R_factor_all          0.0619

_refine_ls_R_factor_gt           0.0470

_refine_ls_wR_factor_ref         0.1056

_refine_ls_wR_factor_gt          0.1011

_refine_ls_goodness_of_fit_ref   1.066

_refine_ls_restrained_S_all      1.064

_refine_ls_shift/su_max          0.028

_refine_ls_shift/su_mean         0.001



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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group






























































































































































Mn1_1 Mn 0.93054(2) 0.48471(6) 0.83420(3) 0.02131(12) Uani 1 1 d . . .
O1_1 O 0.94288(14) 0.2139(4) 0.93324(15) 0.0594(9) Uani 1 1 d . . .
C2_1 C 0.85812(17) 0.5528(5) 0.82403(19) 0.0314(8) Uani 1 1 d . A .
O2_1 O 0.80971(12) 0.6037(4) 0.81506(15) 0.0463(8) Uani 1 1 d . . .
C1_1 C 0.93517(16) 0.3169(5) 0.89100(19) 0.0356(9) Uani 1 1 d . A .
C1_2 C 1.01655(16) 0.5987(5) 0.9053(2) 0.0358(9) Uani 1 1 d . A .
H1_2 H 1.0329 0.5899 0.9536 0.043 Uiso 1 1 calc R . .
C2_2 C 0.97710(14) 0.7277(5) 0.8635(2) 0.0340(9) Uani 1 1 d . A .
H2_2 H 0.9629 0.8198 0.8796 0.041 Uiso 1 1 calc R . .
C3_2 C 0.96284(14) 0.6925(4) 0.7927(2) 0.0278(8) Uani 1 1 d . A .
H3_2 H 0.9374 0.7570 0.7544 0.033 Uiso 1 1 calc R . .
C4_2 C 0.99398(14) 0.5425(4) 0.79043(18) 0.0209(7) Uani 1 1 d . A .
H4_2 H 0.9930 0.4915 0.7506 0.025 Uiso 1 1 calc R . .
C5_2 C 1.02668(14) 0.4846(5) 0.8596(2) 0.0292(8) Uani 1 1 d . A .
H5_2 H 1.0509 0.3876 0.8732 0.035 Uiso 1 1 calc R . .
B1_3 B 0.87046(15) 0.3685(5) 0.7500(2) 0.0202(8) Uani 0.759(6) 1 d P A 1
C2_3 C 0.82021(14) 0.2199(4) 0.73215(16) 0.0225(7) Uani 0.759(6) 1 d PU A 1
C3_3 C 0.75533(19) 0.2884(6) 0.6916(3) 0.0261(10) Uani 0.759(6) 1 d PU A 1
H3A_3 H 0.7268 0.1957 0.6782 0.039 Uiso 0.759(6) 1 calc PR A 1
H3B_3 H 0.7522 0.3466 0.6506 0.039 Uiso 0.759(6) 1 calc PR A 1
H3C_3 H 0.7462 0.3659 0.7206 0.039 Uiso 0.759(6) 1 calc PR A 1
C4_3 C 0.8222(2) 0.1278(6) 0.7964(2) 0.0287(10) Uani 0.759(6) 1 d PU A 1
H4A_3 H 0.8185 0.2092 0.8280 0.043 Uiso 0.759(6) 1 calc PR A 1
H4B_3 H 0.8604 0.0683 0.8195 0.043 Uiso 0.759(6) 1 calc PR A 1
H4C_3 H 0.7890 0.0481 0.7822 0.043 Uiso 0.759(6) 1 calc PR A 1
C5_3 C 0.8297(2) 0.0846(6) 0.6844(3) 0.0238(9) Uani 0.759(6) 1 d PU A 1
H5A_3 H 0.8031 -0.0104 0.6785 0.036 Uiso 0.759(6) 1 calc PR A 1
H5B_3 H 0.8715 0.0469 0.7055 0.036 Uiso 0.759(6) 1 calc PR A 1
H5C_3 H 0.8203 0.1340 0.6396 0.036 Uiso 0.759(6) 1 calc PR A 1
B1_4 B 0.87046(15) 0.3685(5) 0.7500(2) 0.0202(8) Uani 0.188(5) 1 d P A 2
C2_4 C 0.82021(14) 0.2199(4) 0.73215(16) 0.0225(7) Uani 0.188(5) 1 d PU A 2
C3_4 C 0.8482(10) 0.066(3) 0.7178(14) 0.0261(10) Uani 0.188(5) 1 d PU A 2
H3A_4 H 0.8827 0.0314 0.7598 0.039 Uiso 0.188(5) 1 calc PR A 2
H3B_4 H 0.8615 0.0920 0.6825 0.039 Uiso 0.188(5) 1 calc PR A 2
H3C_4 H 0.8185 -0.0235 0.7017 0.039 Uiso 0.188(5) 1 calc PR A 2
C4_4 C 0.7610(9) 0.262(3) 0.6616(11) 0.0287(10) Uani 0.188(5) 1 d PU A 2
H4A_4 H 0.7730 0.2848 0.6251 0.043 Uiso 0.188(5) 1 calc PR A 2
H4B_4 H 0.7408 0.3599 0.6686 0.043 Uiso 0.188(5) 1 calc PR A 2
H4C_4 H 0.7336 0.1666 0.6487 0.043 Uiso 0.188(5) 1 calc PR A 2
C5_4 C 0.7932(9) 0.206(2) 0.7862(10) 0.0238(9) Uani 0.188(5) 1 d PU A 2
H5A_4 H 0.7592 0.1284 0.7690 0.036 Uiso 0.188(5) 1 calc PR A 2
H5B_4 H 0.7797 0.3154 0.7933 0.036 Uiso 0.188(5) 1 calc PR A 2
H5C_4 H 0.8242 0.1639 0.8298 0.036 Uiso 0.188(5) 1 calc PR A 2
B1_5 B 0.87046(15) 0.3685(5) 0.7500(2) 0.0202(8) Uani 0.053(4) 1 d P A 3
C2_5 C 0.82021(14) 0.2199(4) 0.73215(16) 0.0225(7) Uani 0.053(4) 1 d PDU A 3
H2A_5 H 0.7975 0.2319 0.7597 0.027 Uiso 0.053(4) 1 calc PR A 3
H2B_5 H 0.7917 0.2203 0.6829 0.027 Uiso 0.053(4) 1 calc PR A 3
C3_5 C 0.8592(9) 0.0568(18) 0.7519(12) 0.0261(10) Uani 0.053(4) 1 d PDU A 3
H3_5 H 0.8336 -0.0337 0.7568 0.031 Uiso 0.053(4) 1 calc PR A 3
C4_5 C 0.877(2) 0.001(5) 0.6938(19) 0.030 Uiso 0.053(4) 1 d PDU A 3
H4A_5 H 0.9150 -0.0591 0.7141 0.045 Uiso 0.053(4) 1 calc PR A 3
H4B_5 H 0.8810 0.1000 0.6697 0.045 Uiso 0.053(4) 1 calc PR A 3
H4C_5 H 0.8455 -0.0712 0.6614 0.045 Uiso 0.053(4) 1 calc PR A 3
C5_5 C 0.9156(15) 0.073(5) 0.8230(16) 0.030 Uiso 0.053(4) 1 d PDU A 3
H5D_5 H 0.9452 -0.0119 0.8266 0.045 Uiso 0.053(4) 1 calc PR A 3
H5E_5 H 0.9036 0.0580 0.8599 0.045 Uiso 0.053(4) 1 calc PR A 3
H5F_5 H 0.9334 0.1839 0.8268 0.045 Uiso 0.053(4) 1 calc PR A 3
N1_6 N 0.86187(11) 0.4562(3) 0.67917(14) 0.0172(5) Uani 1 1 d . . .
C2_6 C 0.82895(13) 0.6005(4) 0.65584(16) 0.0198(7) Uani 1 1 d . A .
H2_6 H 0.8084 0.6423 0.6806 0.024 Uiso 1 1 calc R . .
C3_6 C 0.82389(14) 0.6884(4) 0.59880(16) 0.0219(7) Uani 1 1 d . . .
H3_6 H 0.8003 0.7865 0.5853 0.026 Uiso 1 1 calc R A .
C4_6 C 0.85504(13) 0.6294(4) 0.55945(16) 0.0211(6) Uani 1 1 d . A .
C5_6 C 0.88796(14) 0.4746(4) 0.58296(17) 0.0204(7) Uani 1 1 d . . .
H5_6 H 0.9080 0.4269 0.5587 0.024 Uiso 1 1 calc R A .
C6_6 C 0.89014(13) 0.3966(4) 0.64089(16) 0.0186(7) Uani 1 1 d . A .
H6_6 H 0.9124 0.2962 0.6553 0.022 Uiso 1 1 calc R . .
N7_6 N 0.85385(13) 0.7152(4) 0.50453(14) 0.0297(7) Uani 1 1 d . . .
C8_6 C 0.82202(18) 0.8770(5) 0.48365(19) 0.0355(9) Uani 1 1 d . A .
H8A_6 H 0.7804 0.8635 0.4765 0.053 Uiso 1 1 calc R . .
H8B_6 H 0.8225 0.9145 0.4410 0.053 Uiso 1 1 calc R . .
H8C_6 H 0.8421 0.9597 0.5196 0.053 Uiso 1 1 calc R . .
C9_6 C 0.8898(2) 0.6547(6) 0.4680(2) 0.0480(12) Uani 1 1 d . A .
H9A_6 H 0.9317 0.6393 0.5012 0.072 Uiso 1 1 calc R . .
H9B_6 H 0.8876 0.7370 0.4337 0.072 Uiso 1 1 calc R . .
H9C_6 H 0.8734 0.5484 0.4453 0.072 Uiso 1 1 calc R . .
Mn1_11 Mn 0.56585(2) 0.45158(7) 0.90833(3) 0.02413(14) Uani 1 1 d . . .
O1_11 O 0.68543(11) 0.5652(4) 1.01400(14) 0.0438(7) Uani 1 1 d . . .
C2_11 C 0.55956(16) 0.2800(6) 0.9578(2) 0.0456(11) Uani 1 1 d . B .
O2_11 O 0.55118(15) 0.1733(5) 0.9902(2) 0.0755(12) Uani 1 1 d . . .
C1_11 C 0.63725(17) 0.5175(5) 0.97240(19) 0.0318(9) Uani 1 1 d . B .
C1_12 C 0.47830(15) 0.5574(5) 0.8920(2) 0.0349(9) Uani 1 1 d . B .
H1_12 H 0.4606 0.5433 0.9225 0.042 Uiso 1 1 calc R . .
C2_12 C 0.47078(15) 0.4483(5) 0.8358(2) 0.0340(9) Uani 1 1 d . B .
H2_12 H 0.4473 0.3497 0.8234 0.041 Uiso 1 1 calc R . .
C3_12 C 0.50436(15) 0.5131(5) 0.80204(18) 0.0282(8) Uani 1 1 d . B .
H3_12 H 0.5070 0.4660 0.7634 0.034 Uiso 1 1 calc R . .
C4_12 C 0.53374(15) 0.6636(4) 0.83754(18) 0.0275(8) Uani 1 1 d . B .
H4_12 H 0.5593 0.7328 0.8265 0.033 Uiso 1 1 calc R . .
C5_12 C 0.51707(14) 0.6899(4) 0.89329(19) 0.0312(8) Uani 1 1 d . B .
H5_12 H 0.5298 0.7796 0.9249 0.037 Uiso 1 1 calc R . .
B1_13 B 0.62552(15) 0.3345(5) 0.88196(18) 0.0193(8) Uani 0.495(4) 1 d P B 1
C2_13 C 0.67301(14) 0.1782(4) 0.91287(17) 0.0251(7) Uani 0.495(4) 1 d PU B 1
C3_13 C 0.6727(3) 0.0778(9) 0.9717(4) 0.0281(10) Uani 0.495(4) 1 d PU B 1
H3A_13 H 0.6363 0.0094 0.9552 0.042 Uiso 0.495(4) 1 calc PR B 1
H3B_13 H 0.6734 0.1535 1.0075 0.042 Uiso 0.495(4) 1 calc PR B 1
H3C_13 H 0.7080 0.0055 0.9906 0.042 Uiso 0.495(4) 1 calc PR B 1
C4_13 C 0.7412(3) 0.2509(9) 0.9413(4) 0.0270(11) Uani 0.495(4) 1 d PU B 1
H4A_13 H 0.7483 0.3320 0.9777 0.041 Uiso 0.495(4) 1 calc PR B 1
H4B_13 H 0.7462 0.3051 0.9037 0.041 Uiso 0.495(4) 1 calc PR B 1
H4C_13 H 0.7699 0.1591 0.9594 0.041 Uiso 0.495(4) 1 calc PR B 1
C5_13 C 0.6714(3) 0.0490(8) 0.8549(4) 0.0250(10) Uani 0.495(4) 1 d PU B 1
H5A_13 H 0.6977 -0.0457 0.8770 0.038 Uiso 0.495(4) 1 calc PR B 1
H5B_13 H 0.6852 0.1052 0.8244 0.038 Uiso 0.495(4) 1 calc PR B 1
H5C_13 H 0.6303 0.0090 0.8284 0.038 Uiso 0.495(4) 1 calc PR B 1
B1_14 B 0.62552(15) 0.3345(5) 0.88196(18) 0.0193(8) Uani 0.457(4) 1 d P B 2
C2_14 C 0.67301(14) 0.1782(4) 0.91287(17) 0.0251(7) Uani 0.457(4) 1 d PU B 2
C3_14 C 0.7195(3) 0.1660(10) 0.8869(4) 0.0281(10) Uani 0.457(4) 1 d PU B 2
H3A_14 H 0.7461 0.2630 0.9023 0.042 Uiso 0.457(4) 1 calc PR B 2
H3B_14 H 0.7000 0.1626 0.8368 0.042 Uiso 0.457(4) 1 calc PR B 2
H3C_14 H 0.7431 0.0642 0.9046 0.042 Uiso 0.457(4) 1 calc PR B 2
C4_14 C 0.6292(3) 0.0181(9) 0.8907(4) 0.0270(11) Uani 0.457(4) 1 d PU B 2
H4A_14 H 0.6071 0.0141 0.8407 0.041 Uiso 0.457(4) 1 calc PR B 2
H4B_14 H 0.6008 0.0266 0.9107 0.041 Uiso 0.457(4) 1 calc PR B 2
H4C_14 H 0.6531 -0.0834 0.9072 0.041 Uiso 0.457(4) 1 calc PR B 2
C5_14 C 0.7036(3) 0.1771(9) 0.9946(4) 0.0250(10) Uani 0.457(4) 1 d PU B 2
H5A_14 H 0.7218 0.0679 1.0113 0.038 Uiso 0.457(4) 1 calc PR B 2
H5B_14 H 0.6731 0.1994 1.0108 0.038 Uiso 0.457(4) 1 calc PR B 2
H5C_14 H 0.7347 0.2632 1.0119 0.038 Uiso 0.457(4) 1 calc PR B 2
B1_15 B 0.62552(15) 0.3345(5) 0.88196(18) 0.0193(8) Uani 0.048(5) 1 d P B 3
C2_15 C 0.67301(14) 0.1782(4) 0.91287(17) 0.0251(7) Uani 0.048(5) 1 d PDU B 3
H2A_15 H 0.6748 0.1098 0.8759 0.030 Uiso 0.048(5) 1 calc PR B 3
H2B_15 H 0.7138 0.2174 0.9439 0.030 Uiso 0.048(5) 1 calc PR B 3
C3_15 C 0.6432(13) 0.081(4) 0.9527(15) 0.0281(10) Uani 0.048(5) 1 d PDU B 3
H3_15 H 0.6434 0.1576 0.9891 0.034 Uiso 0.048(5) 1 calc PR B 3
C4_15 C 0.681(2) -0.077(5) 0.990(3) 0.030 Uiso 0.048(5) 1 d PDU B 3
H4A_15 H 0.6700 -0.1703 0.9583 0.045 Uiso 0.048(5) 1 calc PR B 3
H4B_15 H 0.6720 -0.1056 1.0289 0.045 Uiso 0.048(5) 1 calc PR B 3
H4C_15 H 0.7236 -0.0524 1.0074 0.045 Uiso 0.048(5) 1 calc PR B 3
C5_15 C 0.5757(12) 0.036(7) 0.906(3) 0.033 Uiso 0.048(5) 1 d PDU B 3
H5A_15 H 0.5497 0.1038 0.9193 0.050 Uiso 0.048(5) 1 calc PR B 3
H5B_15 H 0.5690 -0.0820 0.9111 0.050 Uiso 0.048(5) 1 calc PR B 3
H5C_15 H 0.5665 0.0591 0.8580 0.050 Uiso 0.048(5) 1 calc PR B 3
N1_16 N 0.63478(11) 0.4238(3) 0.82123(14) 0.0182(5) Uani 1 1 d . . .
C2_16 C 0.61001(13) 0.3605(4) 0.75481(17) 0.0201(7) Uani 1 1 d . B .
H2_16 H 0.5897 0.2568 0.7462 0.024 Uiso 1 1 calc R . .
C3_16 C 0.61381(14) 0.4432(4) 0.70045(18) 0.0214(7) Uani 1 1 d . . .
H3_16 H 0.5954 0.3960 0.6559 0.026 Uiso 1 1 calc R B .
C4_16 C 0.64519(13) 0.5990(4) 0.71091(16) 0.0185(7) Uani 1 1 d . B .
C5_16 C 0.67152(12) 0.6612(4) 0.78007(16) 0.0174(6) Uani 1 1 d . . .
H5_16 H 0.6935 0.7625 0.7907 0.021 Uiso 1 1 calc R B .
C6_16 C 0.66472(13) 0.5730(4) 0.83118(17) 0.0190(7) Uani 1 1 d . B .
H6_16 H 0.6819 0.6187 0.8760 0.023 Uiso 1 1 calc R . .
N7_16 N 0.64960(12) 0.6841(3) 0.65838(14) 0.0241(6) Uani 1 1 d . . .
C8_16 C 0.61889(18) 0.6237(5) 0.58684(18) 0.0360(9) Uani 1 1 d . B .
H8A_16 H 0.6336 0.5122 0.5839 0.054 Uiso 1 1 calc R . .
H8B_16 H 0.6272 0.6998 0.5568 0.054 Uiso 1 1 calc R . .
H8C_16 H 0.5756 0.6193 0.5725 0.054 Uiso 1 1 calc R . .
C9_16 C 0.68284(17) 0.8436(4) 0.67176(18) 0.0295(8) Uani 1 1 d . B .
H9A_16 H 0.6627 0.9268 0.6874 0.044 Uiso 1 1 calc R . .
H9B_16 H 0.6839 0.8826 0.6296 0.044 Uiso 1 1 calc R . .
H9C_16 H 0.7239 0.8269 0.7071 0.044 Uiso 1 1 calc R . .






_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_1 C2_1 1.760(4) . ?
Mn1_1 C1_1 1.761(4) . ?
Mn1_1 B1_3 1.972(4) . ?
O1_1 C1_1 1.164(5) . ?
C2_1 O2_1 1.176(5) . ?
C1_2 C2_2 1.412(6) . ?
C1_2 C5_2 1.422(6) . ?
C1_2 H1_2 0.9300 . ?
C2_2 C3_2 1.417(5) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.414(5) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.408(5) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
B1_3 C2_3 1.612(5) . ?
C2_3 C3_3 1.526(5) . ?
C2_3 C4_3 1.531(5) . ?
C2_3 C5_3 1.558(5) . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
C4_3 H4A_3 0.9600 . ?
C4_3 H4B_3 0.9600 . ?
C4_3 H4C_3 0.9600 . ?
C5_3 H5A_3 0.9600 . ?
C5_3 H5B_3 0.9600 . ?
C5_3 H5C_3 0.9600 . ?
B1_4 C2_4 1.612(5) . ?
C2_4 C3_4 1.48(2) . ?
C2_4 C5_4 1.559(18) . ?
C2_4 C4_4 1.59(2) . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C4_4 H4A_4 0.9600 . ?
C4_4 H4B_4 0.9600 . ?
C4_4 H4C_4 0.9600 . ?
C5_4 H5A_4 0.9600 . ?
C5_4 H5B_4 0.9600 . ?
C5_4 H5C_4 0.9600 . ?
B1_3 N1_6 1.586(5) . ?
B1_5 C2_5 1.612(5) . ?
C2_5 C3_5 1.5400(10) . ?
C2_5 H2A_5 0.9700 . ?
C2_5 H2B_5 0.9700 . ?
C3_5 C5_5 1.5399(11) . ?
C3_5 C4_5 1.5400(10) . ?
C3_5 H3_5 0.9800 . ?
C4_5 H4A_5 0.9600 . ?
C4_5 H4B_5 0.9600 . ?
C4_5 H4C_5 0.9600 . ?
C5_5 H5D_5 0.9600 . ?
C5_5 H5E_5 0.9600 . ?
C5_5 H5F_5 0.9600 . ?
N1_6 C2_6 1.352(4) . ?
N1_6 C6_6 1.359(4) . ?
C2_6 C3_6 1.355(5) . ?
C2_6 H2_6 0.9300 . ?
C3_6 C4_6 1.430(4) . ?
C3_6 H3_6 0.9300 . ?
C4_6 N7_6 1.339(4) . ?
C4_6 C5_6 1.423(4) . ?
C5_6 C6_6 1.358(5) . ?
C5_6 H5_6 0.9300 . ?
C6_6 H6_6 0.9300 . ?
N7_6 C8_6 1.455(5) . ?
N7_6 C9_6 1.481(4) . ?
C8_6 H8A_6 0.9600 . ?
C8_6 H8B_6 0.9600 . ?
C8_6 H8C_6 0.9600 . ?
C9_6 H9A_6 0.9600 . ?
C9_6 H9B_6 0.9600 . ?
C9_6 H9C_6 0.9600 . ?
Mn1_11 C1_11 1.751(4) . ?
Mn1_11 C2_11 1.760(4) . ?
O1_11 C1_11 1.178(5) . ?
C2_11 O2_11 1.160(5) . ?
C1_12 C5_12 1.398(5) . ?
C1_12 C2_12 1.418(6) . ?
C1_12 H1_12 0.9300 . ?
C2_12 C3_12 1.399(5) . ?
C2_12 H2_12 0.9300 . ?
C3_12 C4_12 1.418(5) . ?
C3_12 H3_12 0.9300 . ?
C4_12 C5_12 1.427(5) . ?
C4_12 H4_12 0.9300 . ?
C5_12 H5_12 0.9300 . ?
B1_13 C2_13 1.616(5) . ?
C2_13 C3_13 1.485(8) . ?
C2_13 C5_13 1.586(7) . ?
C2_13 C4_13 1.600(7) . ?
C3_13 H3A_13 0.9600 . ?
C3_13 H3B_13 0.9600 . ?
C3_13 H3C_13 0.9600 . ?
C4_13 H4A_13 0.9600 . ?
C4_13 H4B_13 0.9600 . ?
C4_13 H4C_13 0.9600 . ?
C5_13 H5A_13 0.9600 . ?
C5_13 H5B_13 0.9600 . ?
C5_13 H5C_13 0.9600 . ?
B1_14 C2_14 1.616(5) . ?
C2_14 C3_14 1.464(8) . ?
C2_14 C5_14 1.565(8) . ?
C2_14 C4_14 1.582(8) . ?
C3_14 H3A_14 0.9600 . ?
C3_14 H3B_14 0.9600 . ?
C3_14 H3C_14 0.9600 . ?
C4_14 H4A_14 0.9600 . ?
C4_14 H4B_14 0.9600 . ?
C4_14 H4C_14 0.9600 . ?
C5_14 H5A_14 0.9600 . ?
C5_14 H5B_14 0.9600 . ?
C5_14 H5C_14 0.9600 . ?
B1_15 C2_15 1.616(5) . ?
C2_15 C3_15 1.540(3) . ?
C2_15 H2A_15 0.9700 . ?
C2_15 H2B_15 0.9700 . ?
C3_15 C4_15 1.540(3) . ?
C3_15 C5_15 1.540(3) . ?
C3_15 H3_15 0.9800 . ?
C4_15 H4A_15 0.9600 . ?
C4_15 H4B_15 0.9600 . ?
C4_15 H4C_15 0.9600 . ?
C5_15 H5A_15 0.9600 . ?
C5_15 H5B_15 0.9600 . ?
C5_15 H5C_15 0.9600 . ?
N1_16 C6_16 1.348(4) . ?
N1_16 C2_16 1.365(4) . ?
C2_16 C3_16 1.366(5) . ?
C2_16 H2_16 0.9300 . ?
C3_16 C4_16 1.409(4) . ?
C3_16 H3_16 0.9300 . ?
C4_16 N7_16 1.348(4) . ?
C4_16 C5_16 1.411(4) . ?
C5_16 C6_16 1.361(5) . ?
C5_16 H5_16 0.9300 . ?
C6_16 H6_16 0.9300 . ?
N7_16 C9_16 1.451(4) . ?
N7_16 C8_16 1.452(4) . ?
C8_16 H8A_16 0.9600 . ?
C8_16 H8B_16 0.9600 . ?
C8_16 H8C_16 0.9600 . ?
C9_16 H9A_16 0.9600 . ?
C9_16 H9B_16 0.9600 . ?
C9_16 H9C_16 0.9600 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag






















































































































































































C2_1 Mn1_1 C1_1 94.15(18) . . ?
O2_1 C2_1 Mn1_1 176.9(4) . . ?
O1_1 C1_1 Mn1_1 173.6(3) . . ?
C2_2 C1_2 C5_2 107.2(3) . . ?
C2_2 C1_2 H1_2 126.4 . . ?
C5_2 C1_2 H1_2 126.4 . . ?
C1_2 C2_2 C3_2 108.2(3) . . ?
C1_2 C2_2 H2_2 125.9 . . ?
C3_2 C2_2 H2_2 125.9 . . ?
C4_2 C3_2 C2_2 108.3(3) . . ?
C4_2 C3_2 H3_2 125.8 . . ?
C2_2 C3_2 H3_2 125.8 . . ?
C5_2 C4_2 C3_2 107.4(3) . . ?
C5_2 C4_2 H4_2 126.3 . . ?
C3_2 C4_2 H4_2 126.3 . . ?
C4_2 C5_2 C1_2 108.9(3) . . ?
C4_2 C5_2 H5_2 125.6 . . ?
C1_2 C5_2 H5_2 125.6 . . ?
C3_3 C2_3 C4_3 107.0(3) . . ?
C3_3 C2_3 C5_3 106.5(3) . . ?
C4_3 C2_3 C5_3 107.7(3) . . ?
C3_3 C2_3 B1_3 111.4(3) . . ?
C4_3 C2_3 B1_3 114.1(3) . . ?
C5_3 C2_3 B1_3 109.6(3) . . ?
C3_4 C2_4 C5_4 118.2(11) . . ?
C3_4 C2_4 C4_4 106.3(12) . . ?
C5_4 C2_4 C4_4 102.3(11) . . ?
C3_4 C2_4 B1_4 105.7(8) . . ?
C5_4 C2_4 B1_4 113.5(7) . . ?
C4_4 C2_4 B1_4 110.4(8) . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_4 C4_4 H4A_4 109.5 . . ?
C2_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C2_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
C2_4 C5_4 H5A_4 109.5 . . ?
C2_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C2_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C3_5 C2_5 B1_5 103.2(10) . . ?
C3_5 C2_5 H2A_5 111.1 . . ?
B1_5 C2_5 H2A_5 111.1 . . ?
C3_5 C2_5 H2B_5 111.1 . . ?
B1_5 C2_5 H2B_5 111.1 . . ?
H2A_5 C2_5 H2B_5 109.1 . . ?
C5_5 C3_5 C4_5 111.8(3) . . ?
C5_5 C3_5 C2_5 112.0(3) . . ?
C4_5 C3_5 C2_5 111.7(3) . . ?
C5_5 C3_5 H3_5 107.0 . . ?
C4_5 C3_5 H3_5 107.0 . . ?
C2_5 C3_5 H3_5 107.0 . . ?
C2_6 N1_6 C6_6 116.3(3) . . ?
N1_6 C2_6 C3_6 124.4(3) . . ?
N1_6 C2_6 H2_6 117.8 . . ?
C3_6 C2_6 H2_6 117.8 . . ?
C2_6 C3_6 C4_6 119.7(3) . . ?
C2_6 C3_6 H3_6 120.1 . . ?
C4_6 C3_6 H3_6 120.1 . . ?
N7_6 C4_6 C5_6 122.2(3) . . ?
N7_6 C4_6 C3_6 122.2(3) . . ?
C5_6 C4_6 C3_6 115.6(3) . . ?
C6_6 C5_6 C4_6 119.9(3) . . ?
C6_6 C5_6 H5_6 120.0 . . ?
C4_6 C5_6 H5_6 120.0 . . ?
C5_6 C6_6 N1_6 124.1(3) . . ?
C5_6 C6_6 H6_6 118.0 . . ?
N1_6 C6_6 H6_6 118.0 . . ?
C4_6 N7_6 C8_6 120.9(3) . . ?
C4_6 N7_6 C9_6 120.3(3) . . ?
C8_6 N7_6 C9_6 118.6(3) . . ?
N7_6 C8_6 H8A_6 109.5 . . ?
N7_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
N7_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
N7_6 C9_6 H9A_6 109.5 . . ?
N7_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
N7_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C1_11 Mn1_11 C2_11 94.44(19) . . ?
O2_11 C2_11 Mn1_11 174.4(3) . . ?
O1_11 C1_11 Mn1_11 177.9(4) . . ?
C5_12 C1_12 C2_12 107.7(3) . . ?
C5_12 C1_12 H1_12 126.1 . . ?
C2_12 C1_12 H1_12 126.1 . . ?
C3_12 C2_12 C1_12 108.9(3) . . ?
C3_12 C2_12 H2_12 125.5 . . ?
C1_12 C2_12 H2_12 125.5 . . ?
C2_12 C3_12 C4_12 107.6(3) . . ?
C2_12 C3_12 H3_12 126.2 . . ?
C4_12 C3_12 H3_12 126.2 . . ?
C3_12 C4_12 C5_12 107.7(3) . . ?
C3_12 C4_12 H4_12 126.1 . . ?
C5_12 C4_12 H4_12 126.1 . . ?
C1_12 C5_12 C4_12 108.1(3) . . ?
C1_12 C5_12 H5_12 126.0 . . ?
C4_12 C5_12 H5_12 126.0 . . ?
C3_13 C2_13 C5_13 107.9(4) . . ?
C3_13 C2_13 C4_13 105.0(4) . . ?
C5_13 C2_13 C4_13 101.1(4) . . ?
C3_13 C2_13 B1_13 118.8(4) . . ?
C5_13 C2_13 B1_13 113.7(3) . . ?
C4_13 C2_13 B1_13 108.6(3) . . ?
C3_14 C2_14 C5_14 110.5(4) . . ?
C3_14 C2_14 C4_14 111.4(5) . . ?
C5_14 C2_14 C4_14 104.9(4) . . ?
C3_14 C2_14 B1_14 115.4(4) . . ?
C5_14 C2_14 B1_14 111.3(3) . . ?
C4_14 C2_14 B1_14 102.6(3) . . ?
C2_14 C3_14 H3A_14 109.5 . . ?
C2_14 C3_14 H3B_14 109.5 . . ?
H3A_14 C3_14 H3B_14 109.5 . . ?
C2_14 C3_14 H3C_14 109.5 . . ?
H3A_14 C3_14 H3C_14 109.5 . . ?
H3B_14 C3_14 H3C_14 109.5 . . ?
C2_14 C4_14 H4A_14 109.5 . . ?
C2_14 C4_14 H4B_14 109.5 . . ?
H4A_14 C4_14 H4B_14 109.5 . . ?
C2_14 C4_14 H4C_14 109.5 . . ?
H4A_14 C4_14 H4C_14 109.5 . . ?
H4B_14 C4_14 H4C_14 109.5 . . ?
C2_14 C5_14 H5A_14 109.5 . . ?
C2_14 C5_14 H5B_14 109.5 . . ?
H5A_14 C5_14 H5B_14 109.5 . . ?
C2_14 C5_14 H5C_14 109.5 . . ?
H5A_14 C5_14 H5C_14 109.5 . . ?
H5B_14 C5_14 H5C_14 109.5 . . ?
C3_15 C2_15 B1_15 100.3(12) . . ?
C3_15 C2_15 H2A_15 111.7 . . ?
B1_15 C2_15 H2A_15 111.7 . . ?
C3_15 C2_15 H2B_15 111.7 . . ?
B1_15 C2_15 H2B_15 111.7 . . ?
H2A_15 C2_15 H2B_15 109.5 . . ?
C4_15 C3_15 C2_15 111.9(7) . . ?
C4_15 C3_15 C5_15 111.9(7) . . ?
C2_15 C3_15 C5_15 112.4(7) . . ?
C4_15 C3_15 H3_15 106.7 . . ?
C2_15 C3_15 H3_15 106.7 . . ?
C5_15 C3_15 H3_15 106.7 . . ?
C6_16 N1_16 C2_16 116.3(3) . . ?
N1_16 C2_16 C3_16 122.8(3) . . ?
N1_16 C2_16 H2_16 118.6 . . ?
C3_16 C2_16 H2_16 118.6 . . ?
C2_16 C3_16 C4_16 120.9(3) . . ?
C2_16 C3_16 H3_16 119.6 . . ?
C4_16 C3_16 H3_16 119.6 . . ?
N7_16 C4_16 C3_16 122.4(3) . . ?
N7_16 C4_16 C5_16 121.9(3) . . ?
C3_16 C4_16 C5_16 115.7(3) . . ?
C6_16 C5_16 C4_16 119.9(3) . . ?
C6_16 C5_16 H5_16 120.0 . . ?
C4_16 C5_16 H5_16 120.0 . . ?
N1_16 C6_16 C5_16 124.4(3) . . ?
N1_16 C6_16 H6_16 117.8 . . ?
C5_16 C6_16 H6_16 117.8 . . ?
C4_16 N7_16 C9_16 120.4(3) . . ?
C4_16 N7_16 C8_16 121.1(3) . . ?
C9_16 N7_16 C8_16 118.4(3) . . ?
N7_16 C8_16 H8A_16 109.5 . . ?
N7_16 C8_16 H8B_16 109.5 . . ?
H8A_16 C8_16 H8B_16 109.5 . . ?
N7_16 C8_16 H8C_16 109.5 . . ?
H8A_16 C8_16 H8C_16 109.5 . . ?
H8B_16 C8_16 H8C_16 109.5 . . ?
N7_16 C9_16 H9A_16 109.5 . . ?
N7_16 C9_16 H9B_16 109.5 . . ?
H9A_16 C9_16 H9B_16 109.5 . . ?
N7_16 C9_16 H9C_16 109.5 . . ?
H9A_16 C9_16 H9C_16 109.5 . . ?
H9B_16 C9_16 H9C_16 109.5 . . ?



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






































C5_2 C1_2 C2_2 C3_2 0.4(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.7(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.7(3) . . . . ?
C3_2 C4_2 C5_2 C1_2 -0.5(4) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.1(4) . . . . ?
B1_5 C2_5 C3_5 C5_5 45(2) . . . . ?
B1_5 C2_5 C3_5 C4_5 -81(2) . . . . ?
C6_6 N1_6 C2_6 C3_6 -1.4(4) . . . . ?
N1_6 C2_6 C3_6 C4_6 -0.4(5) . . . . ?
C2_6 C3_6 C4_6 N7_6 -177.0(3) . . . . ?
C2_6 C3_6 C4_6 C5_6 2.4(4) . . . . ?
N7_6 C4_6 C5_6 C6_6 176.9(3) . . . . ?
C3_6 C4_6 C5_6 C6_6 -2.4(4) . . . . ?
C4_6 C5_6 C6_6 N1_6 0.7(5) . . . . ?
C2_6 N1_6 C6_6 C5_6 1.3(4) . . . . ?
C5_6 C4_6 N7_6 C8_6 -177.2(3) . . . . ?
C3_6 C4_6 N7_6 C8_6 2.0(5) . . . . ?
C5_6 C4_6 N7_6 C9_6 -3.0(5) . . . . ?
C3_6 C4_6 N7_6 C9_6 176.3(3) . . . . ?
C5_12 C1_12 C2_12 C3_12 -0.4(4) . . . . ?
C1_12 C2_12 C3_12 C4_12 0.5(4) . . . . ?
C2_12 C3_12 C4_12 C5_12 -0.4(4) . . . . ?
C2_12 C1_12 C5_12 C4_12 0.1(4) . . . . ?
C3_12 C4_12 C5_12 C1_12 0.2(4) . . . . ?
B1_15 C2_15 C3_15 C4_15 -178(2) . . . . ?
B1_15 C2_15 C3_15 C5_15 55(2) . . . . ?
C6_16 N1_16 C2_16 C3_16 -1.2(4) . . . . ?
N1_16 C2_16 C3_16 C4_16 1.3(5) . . . . ?
C2_16 C3_16 C4_16 N7_16 -179.8(3) . . . . ?
C2_16 C3_16 C4_16 C5_16 -0.1(4) . . . . ?
N7_16 C4_16 C5_16 C6_16 178.5(3) . . . . ?
C3_16 C4_16 C5_16 C6_16 -1.1(4) . . . . ?
C2_16 N1_16 C6_16 C5_16 -0.2(4) . . . . ?
C4_16 C5_16 C6_16 N1_16 1.4(5) . . . . ?
C3_16 C4_16 N7_16 C9_16 -179.5(3) . . . . ?
C5_16 C4_16 N7_16 C9_16 0.9(5) . . . . ?
C3_16 C4_16 N7_16 C8_16 3.6(5) . . . . ?
C5_16 C4_16 N7_16 C8_16 -176.0(3) . . . . ?



_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        26.00

_diffrn_measured_fraction_theta_full 0.993

_refine_diff_density_max         1.228

_refine_diff_density_min         -0.314

_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 976331'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#
#  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.
#
data_4'





# start Validation Reply Form

_vrf_PLAT413_4'                  
;

PROBLEM: Short Inter XH3 .. XHn     H2_2   ..  H5D_5   ..      
1.67 Ang.  

RESPONSE: All questioned distances concern iso-Bu moiety with low
occupancy of 

~5%. The experiments on reactivity of the Mn-borylene showed that
in elevated

temperatures the boron bound tert-Bu group can isomerize to
iso-Bu.

Indeed, if refinement of tert-butyl ligand was performed only
including typical

disorder of tert-butyle by rotation around B-C bond, the two
highest residual 

peaks where located in space between t-Bu and Cp ligands of both
molecules.



	x	y	z    sof  Peak   Distances to nearest
atoms 

					 (including symmetry
equivalents)



 Q1  1.0012  0.5338  0.4999   1   0.05    1.77   0.72 H3B_4  1.53
H2B_5  

						 1.64 C3_4  2.02
H3A_4

 Q2  1.2525  0.5339  0.8656   1   0.05    1.70   1.55 H4B_14  2.12
H4_12  

						 2.34 O2_11  2.38
C2_11



The low occupancy of iso-Bu in structure allow only
geometry-restrained 

refinement. It improves, however, dramatically residual density
map.

The highest peak with 1.12 electrons is located only 0.07 A from
iso-Bu

methyl groups carbon C4_6 (and this value could be lowered if full
geometrical

refinement of iso-Bu was possible) and the following peaks are
lower than 0.41e.

Unfortunately, if we include iso-Bu residue in refinement, we
observe short 

contacts between iso-Bu and Cp hydrogen atoms. These, in our
opinion, can be 

disregarded as the Cp-ligand is known to rotate around
metal-centroid axis, 

and thus if only 5% of it would be in position rotated by 36\% the
shortest 

H-H distance would grow to ~200 pm.  

;



_vrf_PLAT094_4'                  
;

PROBLEM: Ratio of Maximum / Minimum Residual Density ....      
3.41   

RESPONSE: The highest peak with 1.12 electrons is located only
0.07 A from 

iso-Bu methyl groups carbon C4_6. This group, due to low
occupancy, was not 

refined.

;

# end Validation Reply Form





_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'C18 H24 B Mn N2 O2'



_chemical_formula_sum            
'C18 H24 B Mn N2 O2'

_chemical_formula_weight         366.14



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'
B B 0.0013 0.0007 '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'



_symmetry_cell_setting           Orthorhombic

_symmetry_space_group_name_H-M   Pna21

_symmetry_space_group_name_Hall  'P 2c -2n'



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   21.1662(11)

_cell_length_b                   7.9276(11)

_cell_length_c                   21.8218(4)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     3661.6(5)

_cell_formula_units_Z            8

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9087

_cell_measurement_theta_min      2.68

_cell_measurement_theta_max      27.73



_exptl_crystal_description       block

_exptl_crystal_colour            orange

_exptl_crystal_size_max          0.43

_exptl_crystal_size_mid          0.22

_exptl_crystal_size_min          0.22

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.328

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1536

_exptl_absorpt_coefficient_mu    0.733

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6947

_exptl_absorpt_correction_T_max  0.7457

_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'



_exptl_special_details           
; 

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a a glass fiber and transferred to stream of cold nitrogen. 

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'rotating anode'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker X8-APEX II'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            63496

_diffrn_reflns_av_R_equivalents  0.0391

_diffrn_reflns_av_sigmaI/netI    0.0233

_diffrn_reflns_limit_h_min       -26

_diffrn_reflns_limit_h_max       26

_diffrn_reflns_limit_k_min       -9

_diffrn_reflns_limit_k_max       9

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_min         1.87

_diffrn_reflns_theta_max         26.02

_reflns_number_total             7221

_reflns_number_gt                6584

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'


_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'


_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'


_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'


_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 

 Refinement of F² against ALL reflections.  The weighted
R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are
based 

 on F, with F set to zero for negative F². The threshold
expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is 

 not relevant to the choice of reflections for refinement. 
R-factors based 

 on F² are statistically about twice as large as those based on
F, and R- 

 factors based on ALL data will be even larger. 

 Data set was refined as racemic twin with final BASF value
0.474(19).

 The displacement parameters of the opposite methyl-carbon atoms
belonging to 

 disordered t-Bu residues were constrained to the same value. The
position of 

 boron-bound carbon was kept at the same coordinates for
tert-butyl residues

 (EXYZ). The low occupancy of iso-Bu in structure allow only 

 geometry-constrained refinement. The positions of atoms belonging
to iso-Bu 

 group were fitted to idealized geometry and Uii displacement
parameters of 

 carbons in these groups were refined isotropic.

 The 'rigid bond' restraint was used for all bonds in these groups
(DELU).

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0496P)²+3.0363P] where
P=(Fo²+2Fc²)/3
;

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

#_refine_ls_abs_structure_details 

# 'Flack H D (1983), Acta Cryst. A39, 876-881' 

#_refine_ls_abs_structure_Flack    0.474(19) 

_refine_ls_number_reflns         7221

_refine_ls_number_parameters     466

_refine_ls_number_restraints     15

_refine_ls_R_factor_all          0.0459

_refine_ls_R_factor_gt           0.0413

_refine_ls_wR_factor_ref         0.1056

_refine_ls_wR_factor_gt          0.1033

_refine_ls_goodness_of_fit_ref   1.115

_refine_ls_restrained_S_all      1.114

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group


















































































































































Mn1_1 Mn 1.00119(3) 0.95905(7) 0.50011(2) 0.02806(13) Uani 1 1 d . . .
C1_1 C 0.97291(17) 1.0238(5) 0.57175(18) 0.0340(9) Uani 1 1 d . A .
O1_1 O 0.95505(14) 1.0719(4) 0.62019(13) 0.0468(8) Uani 1 1 d . . .
C2_1 C 0.9490(3) 0.7882(7) 0.4942(2) 0.0556(15) Uani 1 1 d . A .
O2_1 O 0.9113(2) 0.6798(5) 0.48623(18) 0.0829(15) Uani 1 1 d . . .
C1_2 C 1.07772(17) 1.0217(4) 0.43878(16) 0.0272(8) Uani 1 1 d . A .
H1_2 H 1.1188 0.9742 0.4418 0.033 Uiso 1 1 calc R . .
C2_2 C 1.05659(18) 1.1698(4) 0.46793(16) 0.0303(8) Uani 1 1 d . A .
H2_2 H 1.0810 1.2401 0.4941 0.036 Uiso 1 1 calc R . .
C3_2 C 0.99215(19) 1.1959(6) 0.45134(19) 0.0360(9) Uani 1 1 d . A .
H3_2 H 0.9661 1.2864 0.4646 0.043 Uiso 1 1 calc R . .
C4_2 C 0.9741(2) 1.0652(5) 0.41226(19) 0.0381(10) Uani 1 1 d . A .
H4_2 H 0.9336 1.0511 0.3941 0.046 Uiso 1 1 calc R . .
C5_2 C 1.0272(2) 0.9569(5) 0.40453(17) 0.0361(9) Uani 1 1 d . A .
H5_2 H 1.0282 0.8575 0.3802 0.043 Uiso 1 1 calc R . .
N1_3 N 1.12281(13) 0.9288(3) 0.56872(12) 0.0180(6) Uani 1 1 d . . .
C2_3 C 1.17678(15) 0.8648(4) 0.54411(15) 0.0193(6) Uani 1 1 d . A .
H2_3 H 1.1748 0.7592 0.5237 0.023 Uiso 1 1 calc R . .
C3_3 C 1.23357(16) 0.9453(4) 0.54742(16) 0.0214(7) Uani 1 1 d . . .
H3_3 H 1.2699 0.8964 0.5290 0.026 Uiso 1 1 calc R A .
C4_3 C 1.23842(15) 1.1019(4) 0.57841(15) 0.0209(7) Uani 1 1 d . A .
C5_3 C 1.18266(15) 1.1647(4) 0.60528(15) 0.0211(7) Uani 1 1 d . . .
H5_3 H 1.1836 1.2673 0.6277 0.025 Uiso 1 1 calc R A .
C6_3 C 1.12761(15) 1.0783(4) 0.59903(15) 0.0192(6) Uani 1 1 d . A .
H6_3 H 1.0905 1.1247 0.6168 0.023 Uiso 1 1 calc R . .
N7_3 N 1.29355(13) 1.1850(3) 0.58230(15) 0.0268(7) Uani 1 1 d . . .
C8_3 C 1.35087(18) 1.1232(6) 0.5519(2) 0.0427(10) Uani 1 1 d . A .
H8A_3 H 1.3592 1.0069 0.5648 0.064 Uiso 1 1 calc R . .
H8B_3 H 1.3867 1.1949 0.5632 0.064 Uiso 1 1 calc R . .
H8C_3 H 1.3449 1.1265 0.5073 0.064 Uiso 1 1 calc R . .
C9_3 C 1.29697(17) 1.3447(4) 0.61418(19) 0.0310(8) Uani 1 1 d . A .
H9A_3 H 1.2680 1.4254 0.5949 0.047 Uiso 1 1 calc R . .
H9B_3 H 1.3402 1.3884 0.6121 0.047 Uiso 1 1 calc R . .
H9C_3 H 1.2850 1.3287 0.6572 0.047 Uiso 1 1 calc R . .
B1_4 B 1.0567(2) 0.8426(6) 0.5603(2) 0.0217(8) Uani 0.491(5) 1 d P A 1
C2_4 C 1.04972(19) 0.6855(4) 0.60767(18) 0.0222(8) Uani 0.491(5) 1 d P A 1
C3_4 C 1.0972(3) 0.6719(8) 0.6536(3) 0.0262(11) Uani 0.491(5) 1 d P A 1
H3A_4 H 1.0880 0.5749 0.6800 0.039 Uiso 0.491(5) 1 calc PR A 1
H3B_4 H 1.0977 0.7751 0.6783 0.039 Uiso 0.491(5) 1 calc PR A 1
H3C_4 H 1.1385 0.6565 0.6341 0.039 Uiso 0.491(5) 1 calc PR A 1
C4_4 C 1.0477(4) 0.5285(8) 0.5621(4) 0.0304(14) Uani 0.491(5) 1 d P A 1
H4A_4 H 1.0859 0.5279 0.5367 0.046 Uiso 0.491(5) 1 calc PR A 1
H4B_4 H 1.0104 0.5374 0.5357 0.046 Uiso 0.491(5) 1 calc PR A 1
H4C_4 H 1.0455 0.4237 0.5858 0.046 Uiso 0.491(5) 1 calc PR A 1
C5_4 C 0.9815(3) 0.6913(8) 0.6384(3) 0.0214(10) Uani 0.491(5) 1 d P A 1
H5A_4 H 0.9745 0.5879 0.6621 0.032 Uiso 0.491(5) 1 calc PR A 1
H5B_4 H 0.9492 0.7003 0.6064 0.032 Uiso 0.491(5) 1 calc PR A 1
H5C_4 H 0.9787 0.7892 0.6657 0.032 Uiso 0.491(5) 1 calc PR A 1
B1_5 B 1.0567(2) 0.8426(6) 0.5603(2) 0.0217(8) Uani 0.438(4) 1 d P A 2
C2_5 C 1.04972(19) 0.6855(4) 0.60767(18) 0.0222(8) Uani 0.438(4) 1 d P A 2
C3_5 C 0.9917(4) 0.5837(10) 0.6071(4) 0.0262(11) Uani 0.438(4) 1 d P A 2
H3A_5 H 0.9922 0.5053 0.6418 0.039 Uiso 0.438(4) 1 calc PR A 2
H3B_5 H 0.9894 0.5198 0.5688 0.039 Uiso 0.438(4) 1 calc PR A 2
H3C_5 H 0.9549 0.6581 0.6104 0.039 Uiso 0.438(4) 1 calc PR A 2
C4_5 C 1.0589(5) 0.7619(9) 0.6738(5) 0.0304(14) Uani 0.438(4) 1 d P A 2
H4A_5 H 1.0253 0.8439 0.6821 0.046 Uiso 0.438(4) 1 calc PR A 2
H4B_5 H 1.1000 0.8181 0.6763 0.046 Uiso 0.438(4) 1 calc PR A 2
H4C_5 H 1.0570 0.6711 0.7043 0.046 Uiso 0.438(4) 1 calc PR A 2
C5_5 C 1.1100(4) 0.5586(9) 0.6069(4) 0.0214(10) Uani 0.438(4) 1 d P A 2
H5A_5 H 1.0975 0.4490 0.6238 0.032 Uiso 0.438(4) 1 calc PR A 2
H5B_5 H 1.1441 0.6064 0.6319 0.032 Uiso 0.438(4) 1 calc PR A 2
H5C_5 H 1.1247 0.5438 0.5647 0.032 Uiso 0.438(4) 1 calc PR A 2
B1_6 B 1.0537(12) 0.832(4) 0.5554(15) 0.0217(8) Uani 0.072(5) 1 d PRD A 3
C2_6 C 1.0411(12) 0.670(2) 0.5989(12) 0.0222(8) Uani 0.072(5) 1 d PGD A 3
H2A_6 H 1.0788 0.6515 0.6250 0.027 Uiso 0.072(5) 1 calc PR A 3
H2B_6 H 1.0051 0.6951 0.6264 0.027 Uiso 0.072(5) 1 calc PR A 3
C3_6 C 1.0268(12) 0.505(3) 0.5639(11) 0.030 Uiso 0.072(5) 1 d PGD A 3
H3_6 H 1.0678 0.4444 0.5588 0.036 Uiso 0.072(5) 1 d PG A 3
C4_6 C 1.0009(14) 0.541(4) 0.4992(12) 0.030 Uiso 0.072(5) 1 d PGD A 3
H4D_6 H 0.9985 0.6629 0.4926 0.045 Uiso 0.072(5) 1 calc PR A 3
H4E_6 H 0.9586 0.4915 0.4952 0.045 Uiso 0.072(5) 1 calc PR A 3
H4F_6 H 1.0291 0.4905 0.4687 0.045 Uiso 0.072(5) 1 calc PR A 3
C5_6 C 0.9827(12) 0.388(3) 0.6006(14) 0.030 Uiso 0.072(5) 1 d PGD A 3
H5A_6 H 0.9854 0.2736 0.5842 0.045 Uiso 0.072(5) 1 calc PR A 3
H5B_6 H 0.9391 0.4291 0.5972 0.045 Uiso 0.072(5) 1 calc PR A 3
H5C_6 H 0.9955 0.3882 0.6438 0.045 Uiso 0.072(5) 1 calc PR A 3
Mn1_11 Mn 1.25269(2) 0.96498(6) 0.86710(2) 0.02549(13) Uani 1 1 d . . .
C1_11 C 1.2250(2) 1.0298(5) 0.7956(2) 0.0370(10) Uani 1 1 d . B .
O1_11 O 1.20894(16) 1.0789(4) 0.74677(14) 0.0548(9) Uani 1 1 d . . .
C2_11 C 1.1981(2) 0.7968(6) 0.8735(2) 0.0443(11) Uani 1 1 d . B .
O2_11 O 1.16102(18) 0.6950(5) 0.88181(18) 0.0727(13) Uani 1 1 d . . .
C1_12 C 1.32834(18) 1.0253(4) 0.92925(15) 0.0266(8) Uani 1 1 d . B .
H1_12 H 1.3692 0.9757 0.9274 0.032 Uiso 1 1 calc R . .
C2_12 C 1.2769(2) 0.9640(4) 0.96266(17) 0.0329(9) Uani 1 1 d . B .
H2_12 H 1.2766 0.8648 0.9871 0.039 Uiso 1 1 calc R . .
C3_12 C 1.2250(2) 1.0758(5) 0.95378(19) 0.0382(10) Uani 1 1 d . B .
H3_12 H 1.1842 1.0651 0.9714 0.046 Uiso 1 1 calc R . .
C4_12 C 1.2454(2) 1.2052(5) 0.9141(2) 0.0372(10) Uani 1 1 d . B .
H4_12 H 1.2206 1.2974 0.9001 0.045 Uiso 1 1 calc R . .
C5_12 C 1.30917(18) 1.1731(4) 0.89890(16) 0.0285(8) Uani 1 1 d . B .
H5_12 H 1.3347 1.2401 0.8726 0.034 Uiso 1 1 calc R . .
N1_13 N 1.37392(13) 0.9423(3) 0.79684(13) 0.0202(6) Uani 1 1 d . . .
C2_13 C 1.42735(16) 0.8847(4) 0.82459(15) 0.0220(7) Uani 1 1 d . B .
H2_13 H 1.4249 0.7835 0.8478 0.026 Uiso 1 1 calc R . .
C3_13 C 1.48352(17) 0.9636(4) 0.82089(16) 0.0225(7) Uani 1 1 d . . .
H3_13 H 1.5192 0.9169 0.8410 0.027 Uiso 1 1 calc R B .
C4_13 C 1.49002(15) 1.1157(4) 0.78724(15) 0.0230(7) Uani 1 1 d . B .
C5_13 C 1.43416(16) 1.1738(4) 0.75769(15) 0.0209(7) Uani 1 1 d . . .
H5_13 H 1.4352 1.2737 0.7336 0.025 Uiso 1 1 calc R B .
C6_13 C 1.37934(16) 1.0862(4) 0.76394(15) 0.0212(7) Uani 1 1 d . B .
H6_13 H 1.3427 1.1285 0.7440 0.025 Uiso 1 1 calc R . .
N7_13 N 1.54449(14) 1.2061(5) 0.78447(15) 0.0316(7) Uani 1 1 d . . .
C8_13 C 1.60004(17) 1.1452(6) 0.8184(2) 0.0470(12) Uani 1 1 d . B .
H8A_13 H 1.5882 1.1225 0.8610 0.071 Uiso 1 1 calc R . .
H8B_13 H 1.6332 1.2313 0.8174 0.071 Uiso 1 1 calc R . .
H8C_13 H 1.6157 1.0413 0.7994 0.071 Uiso 1 1 calc R . .
C9_13 C 1.54743(18) 1.3659(5) 0.7516(2) 0.0386(10) Uani 1 1 d . B .
H9A_13 H 1.5274 1.3532 0.7114 0.058 Uiso 1 1 calc R . .
H9B_13 H 1.5917 1.3992 0.7462 0.058 Uiso 1 1 calc R . .
H9C_13 H 1.5252 1.4529 0.7751 0.058 Uiso 1 1 calc R . .
B1_14 B 1.30823(19) 0.8525(5) 0.80570(19) 0.0182(9) Uani 0.935(4) 1 d P B 1
C2_14 C 1.30120(18) 0.7041(4) 0.75503(17) 0.0212(8) Uani 0.935(4) 1 d P B 1
C3_14 C 1.3525(2) 0.5703(4) 0.7658(2) 0.0321(9) Uani 0.935(4) 1 d P B 1
H3A_14 H 1.3502 0.5299 0.8081 0.048 Uiso 0.935(4) 1 calc PR B 1
H3B_14 H 1.3942 0.6200 0.7583 0.048 Uiso 0.935(4) 1 calc PR B 1
H3C_14 H 1.3459 0.4755 0.7376 0.048 Uiso 0.935(4) 1 calc PR B 1
C4_14 C 1.3074(2) 0.7755(5) 0.69008(19) 0.0316(10) Uani 0.935(4) 1 d P B 1
H4A_14 H 1.3035 0.6837 0.6602 0.047 Uiso 0.935(4) 1 calc PR B 1
H4B_14 H 1.3487 0.8298 0.6855 0.047 Uiso 0.935(4) 1 calc PR B 1
H4C_14 H 1.2739 0.8587 0.6830 0.047 Uiso 0.935(4) 1 calc PR B 1
C5_14 C 1.23668(19) 0.6135(5) 0.7583(2) 0.0383(11) Uani 0.935(4) 1 d P B 1
H5A_14 H 1.2027 0.6952 0.7510 0.057 Uiso 0.935(4) 1 calc PR B 1
H5B_14 H 1.2314 0.5631 0.7990 0.057 Uiso 0.935(4) 1 calc PR B 1
H5C_14 H 1.2350 0.5249 0.7271 0.057 Uiso 0.935(4) 1 calc PR B 1
B1_15 B 1.2974(17) 0.870(4) 0.8173(18) 0.0182(9) Uani 0.065(4) 1 d PGDU B 2
C2_15 C 1.2912(12) 0.714(4) 0.7698(14) 0.0212(8) Uani 0.065(4) 1 d PGDU B 2
H2A_15 H 1.2497 0.7194 0.7490 0.025 Uiso 0.065(4) 1 calc PR B 2
H2B_15 H 1.3245 0.7236 0.7381 0.025 Uiso 0.065(4) 1 calc PR B 2
C3_15 C 1.2978(11) 0.545(4) 0.8035(13) 0.025 Uiso 0.065(4) 1 d PGDU B 2
H3_15 H 1.2836 0.4547 0.7745 0.030 Uiso 0.065(4) 1 calc PR B 2
C4_15 C 1.2544(13) 0.535(4) 0.8600(12) 0.035 Uiso 0.065(4) 1 d PGDU B 2
H4A_15 H 1.2795 0.5062 0.8962 0.052 Uiso 0.065(4) 1 calc PR B 2
H4B_15 H 1.2220 0.4487 0.8534 0.052 Uiso 0.065(4) 1 calc PR B 2
H4C_15 H 1.2340 0.6448 0.8663 0.052 Uiso 0.065(4) 1 calc PR B 2
C5_15 C 1.3671(12) 0.506(5) 0.8200(16) 0.035 Uiso 0.065(4) 1 d PGDU B 2
H5A_15 H 1.3751 0.3852 0.8153 0.052 Uiso 0.065(4) 1 calc PR B 2
H5B_15 H 1.3750 0.5394 0.8626 0.052 Uiso 0.065(4) 1 calc PR B 2
H5C_15 H 1.3951 0.5698 0.7928 0.052 Uiso 0.065(4) 1 calc PR B 2






_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_1 C1_1 1.751(4) . ?
Mn1_1 C2_1 1.753(4) . ?
C1_1 O1_1 1.186(5) . ?
C2_1 O2_1 1.186(5) . ?
C1_2 C5_2 1.402(6) . ?
C1_2 C2_2 1.409(5) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.426(5) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.395(6) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.425(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
N1_3 C2_3 1.360(4) . ?
N1_3 C6_3 1.361(4) . ?
C2_3 C3_3 1.363(5) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.418(4) . ?
C3_3 H3_3 0.9500 . ?
C4_3 N7_3 1.343(4) . ?
C4_3 C5_3 1.409(5) . ?
C5_3 C6_3 1.358(4) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
N7_3 C9_3 1.447(4) . ?
N7_3 C8_3 1.467(5) . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
B1_4 C2_4 1.626(5) . ?
C2_4 C3_4 1.423(7) . ?
C2_4 C4_4 1.593(8) . ?
C2_4 C5_4 1.594(7) . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C4_4 H4A_4 0.9800 . ?
C4_4 H4B_4 0.9800 . ?
C4_4 H4C_4 0.9800 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
B1_5 C2_5 1.626(5) . ?
C2_5 C3_5 1.469(8) . ?
C2_5 C4_5 1.578(11) . ?
C2_5 C5_5 1.625(8) . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
B1_6 C2_6 1.620(2) . ?
C2_6 C3_6 1.5400 . ?
C2_6 H2A_6 0.9900 . ?
C2_6 H2B_6 0.9900 . ?
C3_6 C4_6 1.5399 . ?
C3_6 C5_6 1.5400 . ?
C3_6 H3_6 1.0001 . ?
C4_6 H4D_6 0.9800 . ?
C4_6 H4E_6 0.9800 . ?
C4_6 H4F_6 0.9800 . ?
C5_6 H5A_6 0.9800 . ?
C5_6 H5B_6 0.9800 . ?
C5_6 H5C_6 0.9800 . ?
Mn1_11 C1_11 1.743(4) . ?
Mn1_11 C2_11 1.769(5) . ?
C1_11 O1_11 1.185(5) . ?
C2_11 O2_11 1.141(6) . ?
C1_12 C2_12 1.398(5) . ?
C1_12 C5_12 1.406(5) . ?
C1_12 H1_12 0.9500 . ?
C2_12 C3_12 1.424(6) . ?
C2_12 H2_12 0.9500 . ?
C3_12 C4_12 1.410(7) . ?
C3_12 H3_12 0.9500 . ?
C4_12 C5_12 1.414(6) . ?
C4_12 H4_12 0.9500 . ?
C5_12 H5_12 0.9500 . ?
N1_13 C6_13 1.353(4) . ?
N1_13 C2_13 1.362(4) . ?
C2_13 C3_13 1.346(5) . ?
C2_13 H2_13 0.9500 . ?
C3_13 C4_13 1.418(5) . ?
C3_13 H3_13 0.9500 . ?
C4_13 N7_13 1.359(5) . ?
C4_13 C5_13 1.423(5) . ?
C5_13 C6_13 1.359(5) . ?
C5_13 H5_13 0.9500 . ?
C6_13 H6_13 0.9500 . ?
N7_13 C9_13 1.457(5) . ?
N7_13 C8_13 1.471(5) . ?
C8_13 H8A_13 0.9800 . ?
C8_13 H8B_13 0.9800 . ?
C8_13 H8C_13 0.9800 . ?
C9_13 H9A_13 0.9800 . ?
C9_13 H9B_13 0.9800 . ?
C9_13 H9C_13 0.9800 . ?
B1_14 C2_14 1.621(5) . ?
C2_14 C4_14 1.532(6) . ?
C2_14 C3_14 1.536(5) . ?
C2_14 C5_14 1.545(6) . ?
C3_14 H3A_14 0.9800 . ?
C3_14 H3B_14 0.9800 . ?
C3_14 H3C_14 0.9800 . ?
C4_14 H4A_14 0.9800 . ?
C4_14 H4B_14 0.9800 . ?
C4_14 H4C_14 0.9800 . ?
C5_14 H5A_14 0.9800 . ?
C5_14 H5B_14 0.9800 . ?
C5_14 H5C_14 0.9800 . ?
B1_15 C2_15 1.6202 . ?
C2_15 C3_15 1.5400 . ?
C2_15 H2A_15 0.9900 . ?
C2_15 H2B_15 0.9900 . ?
C3_15 C5_15 1.5400 . ?
C3_15 C4_15 1.5400 . ?
C3_15 H3_15 1.0000 . ?
C4_15 H4A_15 0.9800 . ?
C4_15 H4B_15 0.9800 . ?
C4_15 H4C_15 0.9800 . ?
C5_15 H5A_15 0.9800 . ?
C5_15 H5B_15 0.9800 . ?
C5_15 H5C_15 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



















































































































































































C1_1 Mn1_1 C2_1 94.4(3) . . ?
O1_1 C1_1 Mn1_1 177.9(4) . . ?
O2_1 C2_1 Mn1_1 174.3(4) . . ?
C5_2 C1_2 C2_2 107.7(3) . . ?
C5_2 C1_2 H1_2 126.2 . . ?
C2_2 C1_2 H1_2 126.2 . . ?
C1_2 C2_2 C3_2 108.0(4) . . ?
C1_2 C2_2 H2_2 126.0 . . ?
C3_2 C2_2 H2_2 126.0 . . ?
C4_2 C3_2 C2_2 108.1(4) . . ?
C4_2 C3_2 H3_2 126.0 . . ?
C2_2 C3_2 H3_2 126.0 . . ?
C3_2 C4_2 C5_2 107.7(4) . . ?
C3_2 C4_2 H4_2 126.2 . . ?
C5_2 C4_2 H4_2 126.2 . . ?
C1_2 C5_2 C4_2 108.5(4) . . ?
C1_2 C5_2 H5_2 125.7 . . ?
C4_2 C5_2 H5_2 125.7 . . ?
C2_3 N1_3 C6_3 117.0(3) . . ?
N1_3 C2_3 C3_3 123.0(3) . . ?
N1_3 C2_3 H2_3 118.5 . . ?
C3_3 C2_3 H2_3 118.5 . . ?
C2_3 C3_3 C4_3 119.9(3) . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
N7_3 C4_3 C5_3 121.9(3) . . ?
N7_3 C4_3 C3_3 121.5(3) . . ?
C5_3 C4_3 C3_3 116.6(3) . . ?
C6_3 C5_3 C4_3 119.9(3) . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 N1_3 123.5(3) . . ?
C5_3 C6_3 H6_3 118.3 . . ?
N1_3 C6_3 H6_3 118.3 . . ?
C4_3 N7_3 C9_3 120.2(3) . . ?
C4_3 N7_3 C8_3 121.8(3) . . ?
C9_3 N7_3 C8_3 117.9(3) . . ?
N7_3 C8_3 H8A_3 109.5 . . ?
N7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
N7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
N7_3 C9_3 H9A_3 109.5 . . ?
N7_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
N7_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C3_4 C2_4 C4_4 113.6(5) . . ?
C3_4 C2_4 C5_4 110.2(4) . . ?
C4_4 C2_4 C5_4 105.1(4) . . ?
C3_4 C2_4 B1_4 116.2(4) . . ?
C4_4 C2_4 B1_4 101.7(4) . . ?
C5_4 C2_4 B1_4 109.2(3) . . ?
C3_5 C2_5 C4_5 108.7(5) . . ?
C3_5 C2_5 C5_5 108.4(5) . . ?
C4_5 C2_5 C5_5 98.7(5) . . ?
C3_5 C2_5 B1_5 119.5(4) . . ?
C4_5 C2_5 B1_5 106.1(4) . . ?
C5_5 C2_5 B1_5 113.4(4) . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_5 C4_5 H4A_5 109.5 . . ?
C2_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C2_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C2_5 C5_5 H5A_5 109.5 . . ?
C2_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C2_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
C3_6 C2_6 B1_6 114(2) . . ?
C3_6 C2_6 H2A_6 108.7 . . ?
B1_6 C2_6 H2A_6 108.7 . . ?
C3_6 C2_6 H2B_6 108.7 . . ?
B1_6 C2_6 H2B_6 108.7 . . ?
H2A_6 C2_6 H2B_6 107.6 . . ?
C4_6 C3_6 C5_6 111.8 . . ?
C4_6 C3_6 C2_6 111.8 . . ?
C5_6 C3_6 C2_6 111.8 . . ?
C3_6 C4_6 H4D_6 109.5 . . ?
C3_6 C4_6 H4E_6 109.5 . . ?
H4D_6 C4_6 H4E_6 109.5 . . ?
C3_6 C4_6 H4F_6 109.5 . . ?
H4D_6 C4_6 H4F_6 109.5 . . ?
H4E_6 C4_6 H4F_6 109.5 . . ?
C3_6 C5_6 H5A_6 109.5 . . ?
C3_6 C5_6 H5B_6 109.5 . . ?
H5A_6 C5_6 H5B_6 109.5 . . ?
C3_6 C5_6 H5C_6 109.5 . . ?
H5A_6 C5_6 H5C_6 109.5 . . ?
H5B_6 C5_6 H5C_6 109.5 . . ?
C1_11 Mn1_11 C2_11 94.2(2) . . ?
O1_11 C1_11 Mn1_11 176.6(4) . . ?
O2_11 C2_11 Mn1_11 174.3(4) . . ?
C2_12 C1_12 C5_12 108.1(3) . . ?
C2_12 C1_12 H1_12 125.9 . . ?
C5_12 C1_12 H1_12 125.9 . . ?
C1_12 C2_12 C3_12 108.2(3) . . ?
C1_12 C2_12 H2_12 125.9 . . ?
C3_12 C2_12 H2_12 125.9 . . ?
C4_12 C3_12 C2_12 107.5(4) . . ?
C4_12 C3_12 H3_12 126.2 . . ?
C2_12 C3_12 H3_12 126.2 . . ?
C3_12 C4_12 C5_12 107.8(4) . . ?
C3_12 C4_12 H4_12 126.1 . . ?
C5_12 C4_12 H4_12 126.1 . . ?
C1_12 C5_12 C4_12 108.4(4) . . ?
C1_12 C5_12 H5_12 125.8 . . ?
C4_12 C5_12 H5_12 125.8 . . ?
C6_13 N1_13 C2_13 116.6(3) . . ?
C3_13 C2_13 N1_13 123.4(3) . . ?
C3_13 C2_13 H2_13 118.3 . . ?
N1_13 C2_13 H2_13 118.3 . . ?
C2_13 C3_13 C4_13 120.8(3) . . ?
C2_13 C3_13 H3_13 119.6 . . ?
C4_13 C3_13 H3_13 119.6 . . ?
N7_13 C4_13 C3_13 123.6(3) . . ?
N7_13 C4_13 C5_13 120.9(3) . . ?
C3_13 C4_13 C5_13 115.4(3) . . ?
C6_13 C5_13 C4_13 119.9(3) . . ?
C6_13 C5_13 H5_13 120.1 . . ?
C4_13 C5_13 H5_13 120.1 . . ?
N1_13 C6_13 C5_13 123.8(3) . . ?
N1_13 C6_13 H6_13 118.1 . . ?
C5_13 C6_13 H6_13 118.1 . . ?
C4_13 N7_13 C9_13 121.1(3) . . ?
C4_13 N7_13 C8_13 118.9(3) . . ?
C9_13 N7_13 C8_13 119.9(3) . . ?
N7_13 C8_13 H8A_13 109.5 . . ?
N7_13 C8_13 H8B_13 109.5 . . ?
H8A_13 C8_13 H8B_13 109.5 . . ?
N7_13 C8_13 H8C_13 109.5 . . ?
H8A_13 C8_13 H8C_13 109.5 . . ?
H8B_13 C8_13 H8C_13 109.5 . . ?
N7_13 C9_13 H9A_13 109.5 . . ?
N7_13 C9_13 H9B_13 109.5 . . ?
H9A_13 C9_13 H9B_13 109.5 . . ?
N7_13 C9_13 H9C_13 109.5 . . ?
H9A_13 C9_13 H9C_13 109.5 . . ?
H9B_13 C9_13 H9C_13 109.5 . . ?
C4_14 C2_14 C3_14 109.6(3) . . ?
C4_14 C2_14 C5_14 106.9(3) . . ?
C3_14 C2_14 C5_14 107.3(3) . . ?
C4_14 C2_14 B1_14 110.8(3) . . ?
C3_14 C2_14 B1_14 109.4(3) . . ?
C5_14 C2_14 B1_14 112.8(3) . . ?
C3_15 C2_15 B1_15 110.7 . . ?
C3_15 C2_15 H2A_15 109.5 . . ?
B1_15 C2_15 H2A_15 109.5 . . ?
C3_15 C2_15 H2B_15 109.5 . . ?
B1_15 C2_15 H2B_15 109.5 . . ?
H2A_15 C2_15 H2B_15 108.1 . . ?
C5_15 C3_15 C2_15 111.8 . . ?
C5_15 C3_15 C4_15 111.8 . . ?
C2_15 C3_15 C4_15 111.8 . . ?
C5_15 C3_15 H3_15 107.1 . . ?
C2_15 C3_15 H3_15 107.1 . . ?
C4_15 C3_15 H3_15 107.1 . . ?
C3_15 C4_15 H4A_15 109.5 . . ?
C3_15 C4_15 H4B_15 109.5 . . ?
H4A_15 C4_15 H4B_15 109.5 . . ?
C3_15 C4_15 H4C_15 109.5 . . ?
H4A_15 C4_15 H4C_15 109.5 . . ?
H4B_15 C4_15 H4C_15 109.5 . . ?
C3_15 C5_15 H5A_15 109.5 . . ?
C3_15 C5_15 H5B_15 109.5 . . ?
H5A_15 C5_15 H5B_15 109.5 . . ?
C3_15 C5_15 H5C_15 109.5 . . ?
H5A_15 C5_15 H5C_15 109.5 . . ?
H5B_15 C5_15 H5C_15 109.5 . . ?



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






































C5_2 C1_2 C2_2 C3_2 0.1(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.2(4) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.2(4) . . . . ?
C2_2 C1_2 C5_2 C4_2 0.0(4) . . . . ?
C3_2 C4_2 C5_2 C1_2 -0.1(4) . . . . ?
C6_3 N1_3 C2_3 C3_3 -1.6(5) . . . . ?
N1_3 C2_3 C3_3 C4_3 1.0(5) . . . . ?
C2_3 C3_3 C4_3 N7_3 -179.7(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.9(5) . . . . ?
N7_3 C4_3 C5_3 C6_3 178.5(3) . . . . ?
C3_3 C4_3 C5_3 C6_3 -2.0(5) . . . . ?
C4_3 C5_3 C6_3 N1_3 1.5(5) . . . . ?
C2_3 N1_3 C6_3 C5_3 0.4(5) . . . . ?
C5_3 C4_3 N7_3 C9_3 -0.7(6) . . . . ?
C3_3 C4_3 N7_3 C9_3 179.9(4) . . . . ?
C5_3 C4_3 N7_3 C8_3 -177.1(4) . . . . ?
C3_3 C4_3 N7_3 C8_3 3.5(6) . . . . ?
B1_6 C2_6 C3_6 C4_6 -23.4(15) . . . . ?
B1_6 C2_6 C3_6 C5_6 -149.5(15) . . . . ?
C5_12 C1_12 C2_12 C3_12 -0.7(4) . . . . ?
C1_12 C2_12 C3_12 C4_12 0.5(4) . . . . ?
C2_12 C3_12 C4_12 C5_12 -0.1(4) . . . . ?
C2_12 C1_12 C5_12 C4_12 0.6(4) . . . . ?
C3_12 C4_12 C5_12 C1_12 -0.3(4) . . . . ?
C6_13 N1_13 C2_13 C3_13 0.4(5) . . . . ?
N1_13 C2_13 C3_13 C4_13 0.4(5) . . . . ?
C2_13 C3_13 C4_13 N7_13 176.3(3) . . . . ?
C2_13 C3_13 C4_13 C5_13 -1.2(5) . . . . ?
N7_13 C4_13 C5_13 C6_13 -176.3(3) . . . . ?
C3_13 C4_13 C5_13 C6_13 1.3(5) . . . . ?
C2_13 N1_13 C6_13 C5_13 -0.2(5) . . . . ?
C4_13 C5_13 C6_13 N1_13 -0.6(5) . . . . ?
C3_13 C4_13 N7_13 C9_13 -176.9(4) . . . . ?
C5_13 C4_13 N7_13 C9_13 0.5(5) . . . . ?
C3_13 C4_13 N7_13 C8_13 -0.5(6) . . . . ?
C5_13 C4_13 N7_13 C8_13 176.9(4) . . . . ?
B1_15 C2_15 C3_15 C5_15 -76.2 . . . . ?
B1_15 C2_15 C3_15 C4_15 49.9 . . . . ?



_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        26.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         1.121

_refine_diff_density_min         -0.329

_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 976332'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#
#  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.
#
data_5





# start Validation Reply Form

_vrf_PLAT094_5                   
;

PROBLEM: Ratio of Maximum / Minimum Residual Density ....      
4.64	   

RESPONSE: Highest peak    0.96  at  0.0912  0.2011  0.1419  [ 
0.89 A from C21 ]

	  Deepest hole   -0.21  at  0.2524  0.1097  0.1348  [ 
1.09 A from C12 ]

	  Highest Peak makes chemically at its location no sense.


	  The rest of the structure is without any concerns. 

;

# end Validation Reply Form



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'C18 H23 B Mn N O2'



_chemical_formula_sum            
'C18 H23 B Mn N O2'

_chemical_formula_weight         351.12



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'
B B 0.0013 0.0007 '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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   C2/c

_symmetry_space_group_name_Hall  '-C 2yc'



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   24.5671(14)

_cell_length_b                   8.1978(5)

_cell_length_c                   18.4064(10)

_cell_angle_alpha                90.00

_cell_angle_beta                 111.169(2)

_cell_angle_gamma                90.00

_cell_volume                     3456.8(3)

_cell_formula_units_Z            8

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9937

_cell_measurement_theta_min      2.40

_cell_measurement_theta_max      26.76



_exptl_crystal_description       block

_exptl_crystal_colour            red

_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.25

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.349

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1472

_exptl_absorpt_coefficient_mu    0.771

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6632

_exptl_absorpt_correction_T_max  0.7454

_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'



_exptl_special_details           
; 

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a a glass fiber and transferred to stream of cold nitrogen. 

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'rotating anode'

_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker X8-APEX II'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            31085

_diffrn_reflns_av_R_equivalents  0.0253

_diffrn_reflns_av_sigmaI/netI    0.0138

_diffrn_reflns_limit_h_min       -30

_diffrn_reflns_limit_h_max       30

_diffrn_reflns_limit_k_min       -10

_diffrn_reflns_limit_k_max       10

_diffrn_reflns_limit_l_min       -22

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         1.78

_diffrn_reflns_theta_max         26.37

_reflns_number_total             3533

_reflns_number_gt                3214

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'


_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'


_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'


_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'


_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 

 Refinement of F² against ALL reflections.  The weighted
R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are
based 

 on F, with F set to zero for negative F². The threshold
expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is 

 not relevant to the choice of reflections for refinement. 
R-factors based 

 on F² are statistically about twice as large as those based on
F, and R- 

 factors based on ALL data will be even larger. 

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0359P)²+5.5293P] where
P=(Fo²+2Fc²)/3
;

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3533

_refine_ls_number_parameters     213

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0316

_refine_ls_R_factor_gt           0.0282

_refine_ls_wR_factor_ref         0.0776

_refine_ls_wR_factor_gt          0.0756

_refine_ls_goodness_of_fit_ref   1.079

_refine_ls_restrained_S_all      1.079

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group




























































Mn1 Mn 0.307382(10) 0.59794(3) 0.340283(13) 0.01312(9) Uani 1 1 d . . .
O1 O 0.40042(6) 0.35418(16) 0.38592(8) 0.0285(3) Uani 1 1 d . . .
C1 C 0.36376(7) 0.4528(2) 0.36824(9) 0.0184(3) Uani 1 1 d . . .
B1 B 0.37671(8) 0.7379(2) 0.38632(10) 0.0146(3) Uani 1 1 d . . .
O2 O 0.30477(6) 0.60110(15) 0.18032(7) 0.0260(3) Uani 1 1 d . . .
C2 C 0.30852(7) 0.6056(2) 0.24546(10) 0.0177(3) Uani 1 1 d . . .
C11 C 0.24999(7) 0.7378(2) 0.38266(10) 0.0212(4) Uani 1 1 d . . .
H11 H 0.2573 0.8467 0.4012 0.025 Uiso 1 1 calc R . .
C12 C 0.26769(7) 0.5947(2) 0.42811(10) 0.0207(4) Uani 1 1 d . . .
H12 H 0.2890 0.5907 0.4826 0.025 Uiso 1 1 calc R . .
C13 C 0.24805(7) 0.4584(2) 0.37803(10) 0.0194(3) Uani 1 1 d . . .
H13 H 0.2542 0.3472 0.3932 0.023 Uiso 1 1 calc R . .
C14 C 0.21774(7) 0.5159(2) 0.30168(10) 0.0190(3) Uani 1 1 d . . .
H14 H 0.1996 0.4506 0.2568 0.023 Uiso 1 1 calc R . .
C15 C 0.21941(7) 0.6896(2) 0.30432(10) 0.0200(3) Uani 1 1 d . . .
H15 H 0.2029 0.7608 0.2612 0.024 Uiso 1 1 calc R . .
C21 C 0.43565(7) 0.7797(2) 0.37018(10) 0.0197(3) Uani 1 1 d . . .
C22 C 0.44489(8) 0.9652(2) 0.36702(12) 0.0274(4) Uani 1 1 d . . .
H22A H 0.4797 0.9859 0.3542 0.041 Uiso 1 1 calc R . .
H22B H 0.4502 1.0135 0.4178 0.041 Uiso 1 1 calc R . .
H22C H 0.4107 1.0140 0.3271 0.041 Uiso 1 1 calc R . .
C23 C 0.48892(8) 0.7086(3) 0.43595(11) 0.0294(4) Uani 1 1 d . . .
H23A H 0.5243 0.7293 0.4245 0.044 Uiso 1 1 calc R . .
H23B H 0.4838 0.5908 0.4397 0.044 Uiso 1 1 calc R . .
H23C H 0.4926 0.7605 0.4855 0.044 Uiso 1 1 calc R . .
C24 C 0.43544(9) 0.7087(3) 0.29342(11) 0.0311(4) Uani 1 1 d . . .
H24A H 0.4723 0.7353 0.2869 0.047 Uiso 1 1 calc R . .
H24B H 0.4029 0.7551 0.2501 0.047 Uiso 1 1 calc R . .
H24C H 0.4310 0.5899 0.2939 0.047 Uiso 1 1 calc R . .
N31 N 0.38211(5) 0.81678(17) 0.46790(7) 0.0146(3) Uani 1 1 d . . .
C32 C 0.36660(7) 0.9734(2) 0.47222(9) 0.0156(3) Uani 1 1 d . . .
H32 H 0.3541 1.0378 0.4262 0.019 Uiso 1 1 calc R . .
C33 C 0.36832(7) 1.0432(2) 0.54153(9) 0.0155(3) Uani 1 1 d . . .
C34 C 0.38649(7) 0.9460(2) 0.60794(9) 0.0174(3) Uani 1 1 d . . .
H34 H 0.3880 0.9907 0.6563 0.021 Uiso 1 1 calc R . .
C35 C 0.40241(7) 0.7844(2) 0.60455(9) 0.0172(3) Uani 1 1 d . . .
C36 C 0.39982(7) 0.7248(2) 0.53299(9) 0.0165(3) Uani 1 1 d . . .
H36 H 0.4109 0.6149 0.5296 0.020 Uiso 1 1 calc R . .
C37 C 0.35024(8) 1.2181(2) 0.54307(10) 0.0212(4) Uani 1 1 d . . .
H37A H 0.3689 1.2620 0.5958 0.032 Uiso 1 1 calc R . .
H37B H 0.3077 1.2240 0.5278 0.032 Uiso 1 1 calc R . .
H37C H 0.3623 1.2822 0.5066 0.032 Uiso 1 1 calc R . .
C38 C 0.42046(8) 0.6745(2) 0.67458(10) 0.0262(4) Uani 1 1 d . . .
H38A H 0.4511 0.6001 0.6725 0.039 Uiso 1 1 calc R . .
H38B H 0.3867 0.6112 0.6748 0.039 Uiso 1 1 calc R . .
H38C H 0.4354 0.7406 0.7221 0.039 Uiso 1 1 calc R . .






_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 C1 1.7561(17) . ?
Mn1 C2 1.7568(17) . ?
Mn1 B1 1.9729(18) . ?
Mn1 C15 2.1543(16) . ?
Mn1 C13 2.1557(16) . ?
Mn1 C14 2.1627(16) . ?
Mn1 C12 2.1687(16) . ?
Mn1 C11 2.1690(17) . ?
O1 C1 1.166(2) . ?
B1 N31 1.596(2) . ?
B1 C21 1.616(2) . ?
O2 C2 1.169(2) . ?
C11 C12 1.415(3) . ?
C11 C15 1.420(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.418(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.413(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 C24 1.526(2) . ?
C21 C23 1.541(2) . ?
C21 C22 1.542(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N31 C36 1.348(2) . ?
N31 C32 1.350(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 C37 1.504(2) . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(2) . ?
C35 C38 1.502(2) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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





















































































































C1 Mn1 C2 91.23(7) . . ?
C1 Mn1 B1 78.51(8) . . ?
C2 Mn1 B1 94.87(7) . . ?
C1 Mn1 C15 157.53(7) . . ?
C2 Mn1 C15 93.23(7) . . ?
B1 Mn1 C15 122.94(7) . . ?
C1 Mn1 C13 95.72(7) . . ?
C2 Mn1 C13 126.47(7) . . ?
B1 Mn1 C13 138.54(7) . . ?
C15 Mn1 C13 64.16(7) . . ?
C1 Mn1 C14 119.18(7) . . ?
C2 Mn1 C14 93.69(7) . . ?
B1 Mn1 C14 160.17(7) . . ?
C15 Mn1 C14 38.55(7) . . ?
C13 Mn1 C14 38.19(6) . . ?
C1 Mn1 C12 107.02(7) . . ?
C2 Mn1 C12 156.03(7) . . ?
B1 Mn1 C12 103.76(7) . . ?
C15 Mn1 C12 64.03(6) . . ?
C13 Mn1 C12 38.27(6) . . ?
C14 Mn1 C12 64.05(6) . . ?
C1 Mn1 C11 143.04(7) . . ?
C2 Mn1 C11 125.73(7) . . ?
B1 Mn1 C11 96.35(7) . . ?
C15 Mn1 C11 38.35(6) . . ?
C13 Mn1 C11 64.00(7) . . ?
C14 Mn1 C11 64.25(6) . . ?
C12 Mn1 C11 38.08(7) . . ?
O1 C1 Mn1 178.64(17) . . ?
N31 B1 C21 108.14(13) . . ?
N31 B1 Mn1 113.91(11) . . ?
C21 B1 Mn1 137.40(12) . . ?
O2 C2 Mn1 173.63(15) . . ?
C12 C11 C15 107.86(15) . . ?
C12 C11 Mn1 70.95(10) . . ?
C15 C11 Mn1 70.26(9) . . ?
C12 C11 H11 126.1 . . ?
C15 C11 H11 126.1 . . ?
Mn1 C11 H11 124.3 . . ?
C11 C12 C13 108.01(15) . . ?
C11 C12 Mn1 70.97(9) . . ?
C13 C12 Mn1 70.37(9) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Mn1 C12 H12 124.3 . . ?
C14 C13 C12 108.49(16) . . ?
C14 C13 Mn1 71.17(9) . . ?
C12 C13 Mn1 71.36(9) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Mn1 C13 H13 123.3 . . ?
C13 C14 C15 107.53(15) . . ?
C13 C14 Mn1 70.64(9) . . ?
C15 C14 Mn1 70.40(9) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Mn1 C14 H14 124.3 . . ?
C11 C15 C14 108.10(15) . . ?
C11 C15 Mn1 71.39(9) . . ?
C14 C15 Mn1 71.04(9) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Mn1 C15 H15 123.3 . . ?
C24 C21 C23 107.52(15) . . ?
C24 C21 C22 107.02(15) . . ?
C23 C21 C22 107.92(15) . . ?
C24 C21 B1 112.67(14) . . ?
C23 C21 B1 109.78(14) . . ?
C22 C21 B1 111.72(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 N31 C32 119.15(14) . . ?
C36 N31 B1 120.00(14) . . ?
C32 N31 B1 120.78(13) . . ?
N31 C32 C33 122.16(15) . . ?
N31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C34 117.76(15) . . ?
C32 C33 C37 120.03(15) . . ?
C34 C33 C37 122.21(14) . . ?
C35 C34 C33 120.89(15) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 117.52(15) . . ?
C36 C35 C38 120.20(16) . . ?
C34 C35 C38 122.27(15) . . ?
N31 C36 C35 122.53(15) . . ?
N31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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















































































































C1 Mn1 B1 N31 -108.95(12) . . . . ?
C2 Mn1 B1 N31 160.78(12) . . . . ?
C15 Mn1 B1 N31 63.74(13) . . . . ?
C13 Mn1 B1 N31 -23.34(17) . . . . ?
C14 Mn1 B1 N31 45.5(3) . . . . ?
C12 Mn1 B1 N31 -4.01(13) . . . . ?
C11 Mn1 B1 N31 33.97(12) . . . . ?
C1 Mn1 B1 C21 61.17(18) . . . . ?
C2 Mn1 B1 C21 -29.10(19) . . . . ?
C15 Mn1 B1 C21 -126.15(17) . . . . ?
C13 Mn1 B1 C21 146.78(16) . . . . ?
C14 Mn1 B1 C21 -144.36(19) . . . . ?
C12 Mn1 B1 C21 166.10(17) . . . . ?
C11 Mn1 B1 C21 -155.91(18) . . . . ?
C1 Mn1 C11 C12 -24.92(16) . . . . ?
C2 Mn1 C11 C12 155.09(10) . . . . ?
B1 Mn1 C11 C12 -104.23(11) . . . . ?
C15 Mn1 C11 C12 117.95(14) . . . . ?
C13 Mn1 C11 C12 37.46(10) . . . . ?
C14 Mn1 C11 C12 80.09(11) . . . . ?
C1 Mn1 C11 C15 -142.87(13) . . . . ?
C2 Mn1 C11 C15 37.14(13) . . . . ?
B1 Mn1 C11 C15 137.82(11) . . . . ?
C13 Mn1 C11 C15 -80.49(11) . . . . ?
C14 Mn1 C11 C15 -37.85(10) . . . . ?
C12 Mn1 C11 C15 -117.95(14) . . . . ?
C15 C11 C12 C13 -0.06(18) . . . . ?
Mn1 C11 C12 C13 -60.93(11) . . . . ?
C15 C11 C12 Mn1 60.88(11) . . . . ?
C1 Mn1 C12 C11 164.64(10) . . . . ?
C2 Mn1 C12 C11 -57.3(2) . . . . ?
B1 Mn1 C12 C11 82.66(11) . . . . ?
C15 Mn1 C12 C11 -37.57(10) . . . . ?
C13 Mn1 C12 C11 -118.05(14) . . . . ?
C14 Mn1 C12 C11 -80.66(11) . . . . ?
C1 Mn1 C12 C13 -77.31(11) . . . . ?
C2 Mn1 C12 C13 60.7(2) . . . . ?
B1 Mn1 C12 C13 -159.29(10) . . . . ?
C15 Mn1 C12 C13 80.48(11) . . . . ?
C14 Mn1 C12 C13 37.40(10) . . . . ?
C11 Mn1 C12 C13 118.05(14) . . . . ?
C11 C12 C13 C14 -0.52(18) . . . . ?
Mn1 C12 C13 C14 -61.84(11) . . . . ?
C11 C12 C13 Mn1 61.32(11) . . . . ?
C1 Mn1 C13 C14 -131.69(11) . . . . ?
C2 Mn1 C13 C14 -35.90(13) . . . . ?
B1 Mn1 C13 C14 149.21(11) . . . . ?
C15 Mn1 C13 C14 37.84(10) . . . . ?
C12 Mn1 C13 C14 117.95(15) . . . . ?
C11 Mn1 C13 C14 80.68(11) . . . . ?
C1 Mn1 C13 C12 110.36(11) . . . . ?
C2 Mn1 C13 C12 -153.85(11) . . . . ?
B1 Mn1 C13 C12 31.26(15) . . . . ?
C15 Mn1 C13 C12 -80.11(11) . . . . ?
C14 Mn1 C13 C12 -117.95(15) . . . . ?
C11 Mn1 C13 C12 -37.27(10) . . . . ?
C12 C13 C14 C15 0.89(18) . . . . ?
Mn1 C13 C14 C15 -61.07(11) . . . . ?
C12 C13 C14 Mn1 61.96(11) . . . . ?
C1 Mn1 C14 C13 58.32(12) . . . . ?
C2 Mn1 C14 C13 151.80(11) . . . . ?
B1 Mn1 C14 C13 -92.7(2) . . . . ?
C15 Mn1 C14 C13 -117.64(15) . . . . ?
C12 Mn1 C14 C13 -37.48(10) . . . . ?
C11 Mn1 C14 C13 -79.99(11) . . . . ?
C1 Mn1 C14 C15 175.96(10) . . . . ?
C2 Mn1 C14 C15 -90.56(11) . . . . ?
B1 Mn1 C14 C15 24.9(2) . . . . ?
C13 Mn1 C14 C15 117.64(15) . . . . ?
C12 Mn1 C14 C15 80.16(11) . . . . ?
C11 Mn1 C14 C15 37.66(10) . . . . ?
C12 C11 C15 C14 0.61(18) . . . . ?
Mn1 C11 C15 C14 61.92(11) . . . . ?
C12 C11 C15 Mn1 -61.31(11) . . . . ?
C13 C14 C15 C11 -0.92(18) . . . . ?
Mn1 C14 C15 C11 -62.14(11) . . . . ?
C13 C14 C15 Mn1 61.22(11) . . . . ?
C1 Mn1 C15 C11 108.28(19) . . . . ?
C2 Mn1 C15 C11 -150.60(11) . . . . ?
B1 Mn1 C15 C11 -52.67(13) . . . . ?
C13 Mn1 C15 C11 80.05(11) . . . . ?
C14 Mn1 C15 C11 117.53(15) . . . . ?
C12 Mn1 C15 C11 37.30(10) . . . . ?
C1 Mn1 C15 C14 -9.3(2) . . . . ?
C2 Mn1 C15 C14 91.87(11) . . . . ?
B1 Mn1 C15 C14 -170.20(10) . . . . ?
C13 Mn1 C15 C14 -37.48(10) . . . . ?
C12 Mn1 C15 C14 -80.23(11) . . . . ?
C11 Mn1 C15 C14 -117.53(14) . . . . ?
N31 B1 C21 C24 179.59(14) . . . . ?
Mn1 B1 C21 C24 9.1(3) . . . . ?
N31 B1 C21 C23 59.80(18) . . . . ?
Mn1 B1 C21 C23 -110.70(19) . . . . ?
N31 B1 C21 C22 -59.89(18) . . . . ?
Mn1 B1 C21 C22 129.61(17) . . . . ?
C21 B1 N31 C36 -97.22(16) . . . . ?
Mn1 B1 N31 C36 75.76(16) . . . . ?
C21 B1 N31 C32 85.83(17) . . . . ?
Mn1 B1 N31 C32 -101.19(14) . . . . ?
C36 N31 C32 C33 0.1(2) . . . . ?
B1 N31 C32 C33 177.08(14) . . . . ?
N31 C32 C33 C34 -0.4(2) . . . . ?
N31 C32 C33 C37 -179.66(14) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C37 C33 C34 C35 179.39(15) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C33 C34 C35 C38 -178.08(15) . . . . ?
C32 N31 C36 C35 0.4(2) . . . . ?
B1 N31 C36 C35 -176.56(14) . . . . ?
C34 C35 C36 N31 -0.7(2) . . . . ?
C38 C35 C36 N31 177.82(15) . . . . ?



_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        26.37

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.960

_refine_diff_density_min         -0.207

_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 976333'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#
#  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.
#
data_6



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'C16 H22 B Mn N2 O2'



_chemical_formula_sum            
'C16 H22 B Mn N2 O2'

_chemical_formula_weight         340.11



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'
B B 0.0013 0.0007 '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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c

_symmetry_space_group_name_Hall  '-P 2ybc'



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   14.4606(11)

_cell_length_b                   12.5027(9)

_cell_length_c                   18.2085(13)

_cell_angle_alpha                90.00

_cell_angle_beta                 93.815(3)

_cell_angle_gamma                90.00

_cell_volume                     3284.7(4)

_cell_formula_units_Z            8

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    5943

_cell_measurement_theta_min      2.39

_cell_measurement_theta_max      26.87



_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.12

_exptl_crystal_size_min          0.08

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.375

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1424

_exptl_absorpt_coefficient_mu    0.811

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.636132

_exptl_absorpt_correction_T_max  0.745686

_exptl_absorpt_process_details   'TwinAbs 2008/3 (Bruker 2008)'



_exptl_special_details           
; 

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a a glass fiber and transferred to stream of cold nitrogen. 

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'rotating anode'

_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker X8-APEX II'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            6489

_diffrn_reflns_av_R_equivalents  0.0000

_diffrn_reflns_av_sigmaI/netI    0.0566

_diffrn_reflns_limit_h_min       -17

_diffrn_reflns_limit_h_max       17

_diffrn_reflns_limit_k_min       0

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       0

_diffrn_reflns_limit_l_max       22

_diffrn_reflns_theta_min         1.41

_diffrn_reflns_theta_max         26.02

_reflns_number_total             6489

_reflns_number_gt                5244

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'


_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'


_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'


_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'


_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 

 Refinement of F² against ALL reflections.  The weighted
R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are
based 

 on F, with F set to zero for negative F². The threshold
expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is 

 not relevant to the choice of reflections for refinement. 
R-factors based 

 on F² are statistically about twice as large as those based on
F, and R- 

 factors based on ALL data will be even larger. 

The crystal was a pseudo-merohedral twin with domains rotated by
180 °

around real axis [0 1 0]. The BASF parameter was refined to 50%.

 12 of reported least-squares restraints as shown by 

 _refine_ls_number_restraints key are attributed to DELU keyword
in ShelXL 

 input ('rigid bond' restraint for all bonds in the connectivity
list. 

 s1=0.005 and s2=0.01 were used).

 The displacement parameters of related atoms B1 > C5 of the
residues 3 and 13 

 were constrained to the same value. 

 The coordinates of pairs of atoms B1_3 and B1_13, and of C2_3 and
C2_13 were 

 constrained to the same value.

 The Uii displacement parameters of atoms C2_3 > C5_3 and C2_13
> C5_13 

 were restrained with ISOR keyword to approximate isotropic
behavior. 

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0218P)²+18.3314P] where
P=(Fo²+2Fc²)/3
;

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6489

_refine_ls_number_parameters     421

_refine_ls_number_restraints     60

_refine_ls_R_factor_all          0.0955

_refine_ls_R_factor_gt           0.0745

_refine_ls_wR_factor_ref         0.1857

_refine_ls_wR_factor_gt          0.1758

_refine_ls_goodness_of_fit_ref   1.206

_refine_ls_restrained_S_all      1.201

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group








































































































Mn1_1 Mn 0.55439(8) 0.08601(9) 0.64742(6) 0.0260(3) Uani 1 1 d . . .
C1_1 C 0.5300(5) 0.1199(6) 0.7370(5) 0.0341(19) Uani 1 1 d . A .
O1_1 O 0.5163(4) 0.1394(5) 0.7981(3) 0.0479(16) Uani 1 1 d . . .
C2_1 C 0.4560(5) 0.0034(7) 0.6380(4) 0.0323(17) Uani 1 1 d . A .
O2_1 O 0.3930(4) -0.0547(6) 0.6314(4) 0.0553(18) Uani 1 1 d . . .
C1_2 C 0.6531(5) -0.0406(6) 0.6281(4) 0.0297(17) Uani 1 1 d . A .
H1_2 H 0.6438 -0.1142 0.6382 0.036 Uiso 1 1 calc R . .
C2_2 C 0.6285(6) 0.0119(7) 0.5610(5) 0.0371(19) Uani 1 1 d . A .
H2_2 H 0.5978 -0.0190 0.5183 0.045 Uiso 1 1 calc R . .
C3_2 C 0.6582(6) 0.1192(7) 0.5694(5) 0.039(2) Uani 1 1 d . A .
H3_2 H 0.6524 0.1727 0.5324 0.047 Uiso 1 1 calc R . .
C4_2 C 0.6974(5) 0.1338(7) 0.6407(5) 0.039(2) Uani 1 1 d . A .
H4_2 H 0.7220 0.1988 0.6606 0.047 Uiso 1 1 calc R . .
C5_2 C 0.6942(5) 0.0357(6) 0.6780(5) 0.0344(18) Uani 1 1 d . A .
H5_2 H 0.7157 0.0227 0.7276 0.041 Uiso 1 1 calc R . .
B1_3 B 0.4760(6) 0.2147(7) 0.6254(5) 0.033(2) Uani 0.661(10) 1 d P A 1
C2_3 C 0.3699(6) 0.2509(8) 0.6429(5) 0.0429(17) Uani 0.661(10) 1 d PU A 1
C3_3 C 0.3131(10) 0.2800(13) 0.5714(8) 0.045(2) Uani 0.661(10) 1 d PU A 1
H3A_3 H 0.3221 0.2251 0.5341 0.068 Uiso 0.661(10) 1 calc PR A 1
H3B_3 H 0.3337 0.3494 0.5536 0.068 Uiso 0.661(10) 1 calc PR A 1
H3C_3 H 0.2473 0.2840 0.5809 0.068 Uiso 0.661(10) 1 calc PR A 1
C4_3 C 0.3742(10) 0.3544(12) 0.6906(9) 0.048(2) Uani 0.661(10) 1 d PU A 1
H4A_3 H 0.3114 0.3745 0.7024 0.072 Uiso 0.661(10) 1 calc PR A 1
H4B_3 H 0.4015 0.4125 0.6630 0.072 Uiso 0.661(10) 1 calc PR A 1
H4C_3 H 0.4124 0.3414 0.7362 0.072 Uiso 0.661(10) 1 calc PR A 1
C5_3 C 0.3120(10) 0.1682(12) 0.6792(9) 0.049(2) Uani 0.661(10) 1 d PU A 1
H5A_3 H 0.2524 0.1998 0.6901 0.073 Uiso 0.661(10) 1 calc PR A 1
H5B_3 H 0.3447 0.1441 0.7251 0.073 Uiso 0.661(10) 1 calc PR A 1
H5C_3 H 0.3012 0.1071 0.6460 0.073 Uiso 0.661(10) 1 calc PR A 1
B1_13 B 0.4760(6) 0.2147(7) 0.6254(5) 0.033(2) Uani 0.339(10) 1 d P A 2
C2_13 C 0.3699(6) 0.2509(8) 0.6429(5) 0.0429(17) Uani 0.339(10) 1 d PU A 2
C3_13 C 0.333(2) 0.210(2) 0.7139(16) 0.045(2) Uani 0.339(10) 1 d PU A 2
H3A_13 H 0.2693 0.2362 0.7176 0.068 Uiso 0.339(10) 1 calc PR A 2
H3B_13 H 0.3722 0.2363 0.7559 0.068 Uiso 0.339(10) 1 calc PR A 2
H3C_13 H 0.3329 0.1318 0.7138 0.068 Uiso 0.339(10) 1 calc PR A 2
C4_13 C 0.301(2) 0.214(3) 0.5798(15) 0.048(2) Uani 0.339(10) 1 d PU A 2
H4A_13 H 0.3026 0.1360 0.5764 0.072 Uiso 0.339(10) 1 calc PR A 2
H4B_13 H 0.3191 0.2452 0.5334 0.072 Uiso 0.339(10) 1 calc PR A 2
H4C_13 H 0.2388 0.2378 0.5895 0.072 Uiso 0.339(10) 1 calc PR A 2
C5_13 C 0.3547(19) 0.383(2) 0.6389(18) 0.049(2) Uani 0.339(10) 1 d PU A 2
H5A_13 H 0.2897 0.4004 0.6462 0.073 Uiso 0.339(10) 1 calc PR A 2
H5B_13 H 0.3706 0.4098 0.5907 0.073 Uiso 0.339(10) 1 calc PR A 2
H5C_13 H 0.3947 0.4179 0.6776 0.073 Uiso 0.339(10) 1 calc PR A 2
C1_4 C 0.5286(5) 0.3076(6) 0.5831(4) 0.0225(15) Uani 1 1 d . . .
N2_4 N 0.5300(4) 0.3209(5) 0.5103(4) 0.0272(14) Uani 1 1 d . A .
C3_4 C 0.5902(6) 0.4026(7) 0.4936(4) 0.0339(18) Uani 1 1 d . . .
H3_4 H 0.6024 0.4274 0.4459 0.041 Uiso 1 1 calc R A .
C4_4 C 0.6274(6) 0.4393(6) 0.5574(5) 0.0336(19) Uani 1 1 d . A .
H4_4 H 0.6723 0.4945 0.5641 0.040 Uiso 1 1 calc R . .
N5_4 N 0.5873(4) 0.3806(5) 0.6131(3) 0.0266(14) Uani 1 1 d . A .
C6_4 C 0.4791(6) 0.2549(7) 0.4548(4) 0.0356(18) Uani 1 1 d . . .
H6A_4 H 0.4633 0.1862 0.4766 0.053 Uiso 1 1 calc R A .
H6B_4 H 0.5177 0.2425 0.4134 0.053 Uiso 1 1 calc R . .
H6C_4 H 0.4221 0.2919 0.4372 0.053 Uiso 1 1 calc R . .
C7_4 C 0.6076(6) 0.3957(6) 0.6923(5) 0.037(2) Uani 1 1 d . . .
H7A_4 H 0.5743 0.4587 0.7087 0.055 Uiso 1 1 calc R A .
H7B_4 H 0.6744 0.4062 0.7024 0.055 Uiso 1 1 calc R . .
H7C_4 H 0.5877 0.3324 0.7187 0.055 Uiso 1 1 calc R . .
Mn1_5 Mn 1.03520(8) 0.41064(9) 0.36150(5) 0.0233(3) Uani 1 1 d . . .
C1_5 C 0.9906(6) 0.3592(7) 0.2761(4) 0.0325(18) Uani 1 1 d . . .
O1_5 O 0.9632(5) 0.3292(5) 0.2192(3) 0.0492(16) Uani 1 1 d . . .
C2_5 C 0.9400(6) 0.4965(6) 0.3652(3) 0.0269(17) Uani 1 1 d . . .
O2_5 O 0.8807(4) 0.5590(4) 0.3650(3) 0.0381(14) Uani 1 1 d . . .
C1_6 C 1.1717(5) 0.4537(6) 0.3286(5) 0.0350(18) Uani 1 1 d . . .
H1_6 H 1.1868 0.4570 0.2787 0.042 Uiso 1 1 calc R . .
C2_6 C 1.1803(6) 0.3625(7) 0.3757(5) 0.0372(19) Uani 1 1 d . . .
H2_6 H 1.2027 0.2943 0.3623 0.045 Uiso 1 1 calc R . .
C3_6 C 1.1504(5) 0.3897(6) 0.4448(4) 0.0259(16) Uani 1 1 d . . .
H3_6 H 1.1486 0.3433 0.4860 0.031 Uiso 1 1 calc R . .
C4_6 C 1.1229(5) 0.4994(6) 0.4424(4) 0.0280(17) Uani 1 1 d . . .
H4_6 H 1.1000 0.5393 0.4817 0.034 Uiso 1 1 calc R . .
C5_6 C 1.1364(6) 0.5380(6) 0.3703(4) 0.0361(19) Uani 1 1 d . . .
H5_6 H 1.1238 0.6086 0.3530 0.043 Uiso 1 1 calc R . .
B1_7 B 0.9630(7) 0.2803(6) 0.3872(4) 0.0271(18) Uani 1 1 d . . .
C2_7 C 0.8545(6) 0.2416(8) 0.3758(5) 0.0398(19) Uani 1 1 d . . .
C3_7 C 0.8157(6) 0.2089(7) 0.4487(5) 0.041(2) Uani 1 1 d . . .
H3A_7 H 0.8126 0.2718 0.4806 0.061 Uiso 1 1 calc R . .
H3B_7 H 0.8563 0.1551 0.4731 0.061 Uiso 1 1 calc R . .
H3C_7 H 0.7535 0.1790 0.4392 0.061 Uiso 1 1 calc R . .
C4_7 C 0.8465(6) 0.1406(7) 0.3262(5) 0.041(2) Uani 1 1 d . . .
H4A_7 H 0.8870 0.0843 0.3476 0.062 Uiso 1 1 calc R . .
H4B_7 H 0.8652 0.1584 0.2769 0.062 Uiso 1 1 calc R . .
H4C_7 H 0.7822 0.1153 0.3228 0.062 Uiso 1 1 calc R . .
C5_7 C 0.7855(6) 0.3248(9) 0.3421(6) 0.055(3) Uani 1 1 d . . .
H5A_7 H 0.7227 0.2952 0.3404 0.083 Uiso 1 1 calc R . .
H5B_7 H 0.8017 0.3425 0.2921 0.083 Uiso 1 1 calc R . .
H5C_7 H 0.7883 0.3896 0.3724 0.083 Uiso 1 1 calc R . .
C1_8 C 1.0273(5) 0.1873(5) 0.4232(4) 0.0225(14) Uani 1 1 d . . .
N2_8 N 1.0787(4) 0.1155(4) 0.3872(4) 0.0256(14) Uani 1 1 d . . .
C3_8 C 1.1263(5) 0.0528(6) 0.4379(5) 0.0330(18) Uani 1 1 d . . .
H3_8 H 1.1664 -0.0045 0.4273 0.040 Uiso 1 1 calc R . .
C4_8 C 1.1073(6) 0.0848(6) 0.5044(4) 0.0332(18) Uani 1 1 d . . .
H4_8 H 1.1314 0.0554 0.5499 0.040 Uiso 1 1 calc R . .
N5_8 N 1.0463(4) 0.1687(5) 0.4955(3) 0.0227(13) Uani 1 1 d . . .
C6_8 C 1.0838(6) 0.1071(7) 0.3081(4) 0.0361(19) Uani 1 1 d . . .
H6A_8 H 1.0269 0.0739 0.2865 0.054 Uiso 1 1 calc R . .
H6B_8 H 1.1373 0.0632 0.2973 0.054 Uiso 1 1 calc R . .
H6C_8 H 1.0905 0.1787 0.2872 0.054 Uiso 1 1 calc R . .
C7_8 C 1.0102(5) 0.2292(6) 0.5557(4) 0.0306(17) Uani 1 1 d . . .
H7A_8 H 0.9943 0.3018 0.5389 0.046 Uiso 1 1 calc R . .
H7B_8 H 1.0574 0.2327 0.5968 0.046 Uiso 1 1 calc R . .
H7C_8 H 0.9547 0.1937 0.5719 0.046 Uiso 1 1 calc R . .






_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_1 C1_1 1.744(9) . ?
Mn1_1 C2_1 1.758(8) . ?
Mn1_1 B1_3 1.994(10) . ?
Mn1_1 C5_2 2.155(8) . ?
Mn1_1 C4_2 2.164(8) . ?
Mn1_1 C2_2 2.170(8) . ?
Mn1_1 C3_2 2.175(8) . ?
Mn1_1 C1_2 2.176(7) . ?
C1_1 O1_1 1.169(10) . ?
C2_1 O2_1 1.165(9) . ?
C1_2 C2_2 1.412(11) . ?
C1_2 C5_2 1.419(11) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.414(13) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.393(12) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.404(11) . ?
C4_2 H4_2 0.9500 . ?
C5_2 H5_2 0.9500 . ?
B1_3 C1_4 1.612(11) . ?
B1_3 C2_3 1.650(13) . ?
C2_3 C5_3 1.511(16) . ?
C2_3 C3_3 1.536(16) . ?
C2_3 C4_3 1.557(17) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C3_13 H3A_13 0.9800 . ?
C3_13 H3B_13 0.9800 . ?
C3_13 H3C_13 0.9800 . ?
C4_13 H4A_13 0.9800 . ?
C4_13 H4B_13 0.9800 . ?
C4_13 H4C_13 0.9800 . ?
C5_13 H5A_13 0.9800 . ?
C5_13 H5B_13 0.9800 . ?
C5_13 H5C_13 0.9800 . ?
C1_4 N2_4 1.337(9) . ?
C1_4 N5_4 1.338(9) . ?
N2_4 C3_4 1.389(10) . ?
N2_4 C6_4 1.466(10) . ?
C3_4 C4_4 1.329(12) . ?
C3_4 H3_4 0.9500 . ?
C4_4 N5_4 1.408(9) . ?
C4_4 H4_4 0.9500 . ?
N5_4 C7_4 1.465(10) . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
Mn1_5 C2_5 1.750(8) . ?
Mn1_5 C1_5 1.765(8) . ?
Mn1_5 B1_7 2.008(9) . ?
Mn1_5 C5_6 2.162(8) . ?
Mn1_5 C1_6 2.168(8) . ?
Mn1_5 C2_6 2.181(8) . ?
Mn1_5 C4_6 2.183(7) . ?
Mn1_5 C3_6 2.192(7) . ?
C1_5 O1_5 1.147(9) . ?
C2_5 O2_5 1.160(9) . ?
C1_6 C5_6 1.414(11) . ?
C1_6 C2_6 1.427(11) . ?
C1_6 H1_6 0.9500 . ?
C2_6 C3_6 1.398(11) . ?
C2_6 H2_6 0.9500 . ?
C3_6 C4_6 1.428(10) . ?
C3_6 H3_6 0.9500 . ?
C4_6 C5_6 1.425(10) . ?
C4_6 H4_6 0.9500 . ?
C5_6 H5_6 0.9500 . ?
B1_7 C1_8 1.602(10) . ?
B1_7 C2_7 1.641(13) . ?
C2_7 C3_7 1.531(12) . ?
C2_7 C5_7 1.540(12) . ?
C2_7 C4_7 1.553(12) . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
C5_7 H5A_7 0.9800 . ?
C5_7 H5B_7 0.9800 . ?
C5_7 H5C_7 0.9800 . ?
C1_8 N5_8 1.347(9) . ?
C1_8 N2_8 1.361(9) . ?
N2_8 C3_8 1.363(10) . ?
N2_8 C6_8 1.450(10) . ?
C3_8 C4_8 1.321(11) . ?
C3_8 H3_8 0.9500 . ?
C4_8 N5_8 1.374(10) . ?
C4_8 H4_8 0.9500 . ?
N5_8 C7_8 1.456(9) . ?
C6_8 H6A_8 0.9800 . ?
C6_8 H6B_8 0.9800 . ?
C6_8 H6C_8 0.9800 . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 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



























































































































































































































C1_1 Mn1_1 C2_1 91.2(4) . . ?
C1_1 Mn1_1 B1_3 81.1(4) . . ?
C2_1 Mn1_1 B1_3 90.5(4) . . ?
C1_1 Mn1_1 C5_2 94.2(3) . . ?
C2_1 Mn1_1 C5_2 126.4(3) . . ?
B1_3 Mn1_1 C5_2 143.0(3) . . ?
C1_1 Mn1_1 C4_2 103.9(4) . . ?
C2_1 Mn1_1 C4_2 158.0(4) . . ?
B1_3 Mn1_1 C4_2 107.4(3) . . ?
C5_2 Mn1_1 C4_2 38.0(3) . . ?
C1_1 Mn1_1 C2_2 157.3(4) . . ?
C2_1 Mn1_1 C2_2 96.5(4) . . ?
B1_3 Mn1_1 C2_2 120.0(4) . . ?
C5_2 Mn1_1 C2_2 64.0(3) . . ?
C4_2 Mn1_1 C2_2 63.7(3) . . ?
C1_1 Mn1_1 C3_2 139.1(4) . . ?
C2_1 Mn1_1 C3_2 129.6(4) . . ?
B1_3 Mn1_1 C3_2 97.1(3) . . ?
C5_2 Mn1_1 C3_2 63.1(3) . . ?
C4_2 Mn1_1 C3_2 37.5(3) . . ?
C2_2 Mn1_1 C3_2 38.0(3) . . ?
C1_1 Mn1_1 C1_2 120.2(3) . . ?
C2_1 Mn1_1 C1_2 95.3(3) . . ?
B1_3 Mn1_1 C1_2 157.7(3) . . ?
C5_2 Mn1_1 C1_2 38.3(3) . . ?
C4_2 Mn1_1 C1_2 63.4(3) . . ?
C2_2 Mn1_1 C1_2 37.9(3) . . ?
C3_2 Mn1_1 C1_2 62.9(3) . . ?
O1_1 C1_1 Mn1_1 177.2(8) . . ?
O2_1 C2_1 Mn1_1 177.4(8) . . ?
C2_2 C1_2 C5_2 108.2(7) . . ?
C2_2 C1_2 Mn1_1 70.8(5) . . ?
C5_2 C1_2 Mn1_1 70.1(4) . . ?
C2_2 C1_2 H1_2 125.9 . . ?
C5_2 C1_2 H1_2 125.9 . . ?
Mn1_1 C1_2 H1_2 124.8 . . ?
C1_2 C2_2 C3_2 106.8(8) . . ?
C1_2 C2_2 Mn1_1 71.3(4) . . ?
C3_2 C2_2 Mn1_1 71.2(5) . . ?
C1_2 C2_2 H2_2 126.6 . . ?
C3_2 C2_2 H2_2 126.6 . . ?
Mn1_1 C2_2 H2_2 122.7 . . ?
C4_2 C3_2 C2_2 109.1(8) . . ?
C4_2 C3_2 Mn1_1 70.9(5) . . ?
C2_2 C3_2 Mn1_1 70.8(5) . . ?
C4_2 C3_2 H3_2 125.4 . . ?
C2_2 C3_2 H3_2 125.4 . . ?
Mn1_1 C3_2 H3_2 124.5 . . ?
C3_2 C4_2 C5_2 108.1(8) . . ?
C3_2 C4_2 Mn1_1 71.7(5) . . ?
C5_2 C4_2 Mn1_1 70.7(5) . . ?
C3_2 C4_2 H4_2 125.9 . . ?
C5_2 C4_2 H4_2 125.9 . . ?
Mn1_1 C4_2 H4_2 123.3 . . ?
C4_2 C5_2 C1_2 107.6(7) . . ?
C4_2 C5_2 Mn1_1 71.4(5) . . ?
C1_2 C5_2 Mn1_1 71.7(4) . . ?
C4_2 C5_2 H5_2 126.2 . . ?
C1_2 C5_2 H5_2 126.2 . . ?
Mn1_1 C5_2 H5_2 122.5 . . ?
C1_4 B1_3 C2_3 111.7(7) . . ?
C1_4 B1_3 Mn1_1 113.4(5) . . ?
C2_3 B1_3 Mn1_1 134.9(6) . . ?
C5_3 C2_3 C3_3 104.6(10) . . ?
C5_3 C2_3 C4_3 109.1(10) . . ?
C3_3 C2_3 C4_3 105.9(10) . . ?
C5_3 C2_3 B1_3 116.5(9) . . ?
C3_3 C2_3 B1_3 110.7(9) . . ?
C4_3 C2_3 B1_3 109.4(8) . . ?
H3A_13 C3_13 H3B_13 109.5 . . ?
H3A_13 C3_13 H3C_13 109.5 . . ?
H3B_13 C3_13 H3C_13 109.5 . . ?
H4A_13 C4_13 H4B_13 109.5 . . ?
H4A_13 C4_13 H4C_13 109.5 . . ?
H4B_13 C4_13 H4C_13 109.5 . . ?
H5A_13 C5_13 H5B_13 109.5 . . ?
H5A_13 C5_13 H5C_13 109.5 . . ?
H5B_13 C5_13 H5C_13 109.5 . . ?
N2_4 C1_4 N5_4 105.6(6) . . ?
N2_4 C1_4 B1_3 127.0(7) . . ?
N5_4 C1_4 B1_3 127.1(7) . . ?
C1_4 N2_4 C3_4 111.1(6) . . ?
C1_4 N2_4 C6_4 125.0(7) . . ?
C3_4 N2_4 C6_4 123.8(7) . . ?
C4_4 C3_4 N2_4 106.6(7) . . ?
C4_4 C3_4 H3_4 126.7 . . ?
N2_4 C3_4 H3_4 126.7 . . ?
C3_4 C4_4 N5_4 106.7(7) . . ?
C3_4 C4_4 H4_4 126.6 . . ?
N5_4 C4_4 H4_4 126.6 . . ?
C1_4 N5_4 C4_4 110.0(6) . . ?
C1_4 N5_4 C7_4 124.7(6) . . ?
C4_4 N5_4 C7_4 125.2(7) . . ?
N2_4 C6_4 H6A_4 109.5 . . ?
N2_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
N2_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
N5_4 C7_4 H7A_4 109.5 . . ?
N5_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
N5_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C2_5 Mn1_5 C1_5 90.9(3) . . ?
C2_5 Mn1_5 B1_7 93.8(4) . . ?
C1_5 Mn1_5 B1_7 75.2(4) . . ?
C2_5 Mn1_5 C5_6 94.4(3) . . ?
C1_5 Mn1_5 C5_6 122.6(3) . . ?
B1_7 Mn1_5 C5_6 160.2(3) . . ?
C2_5 Mn1_5 C1_6 126.2(3) . . ?
C1_5 Mn1_5 C1_6 97.6(3) . . ?
B1_7 Mn1_5 C1_6 139.7(3) . . ?
C5_6 Mn1_5 C1_6 38.1(3) . . ?
C2_5 Mn1_5 C2_6 156.5(3) . . ?
C1_5 Mn1_5 C2_6 107.2(3) . . ?
B1_7 Mn1_5 C2_6 105.0(3) . . ?
C5_6 Mn1_5 C2_6 63.5(3) . . ?
C1_6 Mn1_5 C2_6 38.3(3) . . ?
C2_5 Mn1_5 C4_6 94.9(3) . . ?
C1_5 Mn1_5 C4_6 160.4(3) . . ?
B1_7 Mn1_5 C4_6 122.9(3) . . ?
C5_6 Mn1_5 C4_6 38.3(3) . . ?
C1_6 Mn1_5 C4_6 64.0(3) . . ?
C2_6 Mn1_5 C4_6 63.2(3) . . ?
C2_5 Mn1_5 C3_6 127.6(3) . . ?
C1_5 Mn1_5 C3_6 141.4(3) . . ?
B1_7 Mn1_5 C3_6 97.2(3) . . ?
C5_6 Mn1_5 C3_6 63.7(3) . . ?
C1_6 Mn1_5 C3_6 63.7(3) . . ?
C2_6 Mn1_5 C3_6 37.3(3) . . ?
C4_6 Mn1_5 C3_6 38.1(3) . . ?
O1_5 C1_5 Mn1_5 177.2(8) . . ?
O2_5 C2_5 Mn1_5 174.9(7) . . ?
C5_6 C1_6 C2_6 107.0(7) . . ?
C5_6 C1_6 Mn1_5 70.7(5) . . ?
C2_6 C1_6 Mn1_5 71.3(5) . . ?
C5_6 C1_6 H1_6 126.5 . . ?
C2_6 C1_6 H1_6 126.5 . . ?
Mn1_5 C1_6 H1_6 123.2 . . ?
C3_6 C2_6 C1_6 109.1(7) . . ?
C3_6 C2_6 Mn1_5 71.8(5) . . ?
C1_6 C2_6 Mn1_5 70.4(5) . . ?
C3_6 C2_6 H2_6 125.4 . . ?
C1_6 C2_6 H2_6 125.4 . . ?
Mn1_5 C2_6 H2_6 124.0 . . ?
C2_6 C3_6 C4_6 107.9(7) . . ?
C2_6 C3_6 Mn1_5 70.9(4) . . ?
C4_6 C3_6 Mn1_5 70.6(4) . . ?
C2_6 C3_6 H3_6 126.0 . . ?
C4_6 C3_6 H3_6 126.0 . . ?
Mn1_5 C3_6 H3_6 124.1 . . ?
C5_6 C4_6 C3_6 107.4(6) . . ?
C5_6 C4_6 Mn1_5 70.0(4) . . ?
C3_6 C4_6 Mn1_5 71.3(4) . . ?
C5_6 C4_6 H4_6 126.3 . . ?
C3_6 C4_6 H4_6 126.3 . . ?
Mn1_5 C4_6 H4_6 124.0 . . ?
C1_6 C5_6 C4_6 108.6(7) . . ?
C1_6 C5_6 Mn1_5 71.2(5) . . ?
C4_6 C5_6 Mn1_5 71.7(4) . . ?
C1_6 C5_6 H5_6 125.7 . . ?
C4_6 C5_6 H5_6 125.7 . . ?
Mn1_5 C5_6 H5_6 123.1 . . ?
C1_8 B1_7 C2_7 111.2(6) . . ?
C1_8 B1_7 Mn1_5 112.8(6) . . ?
C2_7 B1_7 Mn1_5 135.8(6) . . ?
C3_7 C2_7 C5_7 105.1(7) . . ?
C3_7 C2_7 C4_7 105.6(7) . . ?
C5_7 C2_7 C4_7 107.2(7) . . ?
C3_7 C2_7 B1_7 111.8(7) . . ?
C5_7 C2_7 B1_7 116.1(8) . . ?
C4_7 C2_7 B1_7 110.3(7) . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_7 C4_7 H4A_7 109.5 . . ?
C2_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C2_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C2_7 C5_7 H5A_7 109.5 . . ?
C2_7 C5_7 H5B_7 109.5 . . ?
H5A_7 C5_7 H5B_7 109.5 . . ?
C2_7 C5_7 H5C_7 109.5 . . ?
H5A_7 C5_7 H5C_7 109.5 . . ?
H5B_7 C5_7 H5C_7 109.5 . . ?
N5_8 C1_8 N2_8 106.0(6) . . ?
N5_8 C1_8 B1_7 126.9(6) . . ?
N2_8 C1_8 B1_7 127.0(6) . . ?
C1_8 N2_8 C3_8 108.7(7) . . ?
C1_8 N2_8 C6_8 126.2(7) . . ?
C3_8 N2_8 C6_8 125.1(7) . . ?
C4_8 C3_8 N2_8 108.7(7) . . ?
C4_8 C3_8 H3_8 125.7 . . ?
N2_8 C3_8 H3_8 125.7 . . ?
C3_8 C4_8 N5_8 107.1(7) . . ?
C3_8 C4_8 H4_8 126.5 . . ?
N5_8 C4_8 H4_8 126.5 . . ?
C1_8 N5_8 C4_8 109.6(6) . . ?
C1_8 N5_8 C7_8 125.9(6) . . ?
C4_8 N5_8 C7_8 124.5(6) . . ?
N2_8 C6_8 H6A_8 109.5 . . ?
N2_8 C6_8 H6B_8 109.5 . . ?
H6A_8 C6_8 H6B_8 109.5 . . ?
N2_8 C6_8 H6C_8 109.5 . . ?
H6A_8 C6_8 H6C_8 109.5 . . ?
H6B_8 C6_8 H6C_8 109.5 . . ?
N5_8 C7_8 H7A_8 109.5 . . ?
N5_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
N5_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?



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
































































































































































































































C1_1 Mn1_1 C1_2 C2_2 -171.6(5) . . . . ?
C2_1 Mn1_1 C1_2 C2_2 93.8(5) . . . . ?
B1_3 Mn1_1 C1_2 C2_2 -10.6(11) . . . . ?
C5_2 Mn1_1 C1_2 C2_2 -118.6(7) . . . . ?
C4_2 Mn1_1 C1_2 C2_2 -80.6(6) . . . . ?
C3_2 Mn1_1 C1_2 C2_2 -38.4(5) . . . . ?
C1_1 Mn1_1 C1_2 C5_2 -53.1(6) . . . . ?
C2_1 Mn1_1 C1_2 C5_2 -147.6(5) . . . . ?
B1_3 Mn1_1 C1_2 C5_2 107.9(9) . . . . ?
C4_2 Mn1_1 C1_2 C5_2 37.9(5) . . . . ?
C2_2 Mn1_1 C1_2 C5_2 118.6(7) . . . . ?
C3_2 Mn1_1 C1_2 C5_2 80.1(5) . . . . ?
C5_2 C1_2 C2_2 C3_2 2.3(9) . . . . ?
Mn1_1 C1_2 C2_2 C3_2 62.7(5) . . . . ?
C5_2 C1_2 C2_2 Mn1_1 -60.4(5) . . . . ?
C1_1 Mn1_1 C2_2 C1_2 19.0(11) . . . . ?
C2_1 Mn1_1 C2_2 C1_2 -90.3(5) . . . . ?
B1_3 Mn1_1 C2_2 C1_2 175.4(5) . . . . ?
C5_2 Mn1_1 C2_2 C1_2 37.2(5) . . . . ?
C4_2 Mn1_1 C2_2 C1_2 79.7(5) . . . . ?
C3_2 Mn1_1 C2_2 C1_2 116.0(7) . . . . ?
C1_1 Mn1_1 C2_2 C3_2 -97.0(10) . . . . ?
C2_1 Mn1_1 C2_2 C3_2 153.7(5) . . . . ?
B1_3 Mn1_1 C2_2 C3_2 59.3(6) . . . . ?
C5_2 Mn1_1 C2_2 C3_2 -78.8(5) . . . . ?
C4_2 Mn1_1 C2_2 C3_2 -36.3(5) . . . . ?
C1_2 Mn1_1 C2_2 C3_2 -116.0(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -2.0(9) . . . . ?
Mn1_1 C2_2 C3_2 C4_2 60.8(5) . . . . ?
C1_2 C2_2 C3_2 Mn1_1 -62.8(5) . . . . ?
C1_1 Mn1_1 C3_2 C4_2 25.0(8) . . . . ?
C2_1 Mn1_1 C3_2 C4_2 -154.0(5) . . . . ?
B1_3 Mn1_1 C3_2 C4_2 109.5(5) . . . . ?
C5_2 Mn1_1 C3_2 C4_2 -37.7(5) . . . . ?
C2_2 Mn1_1 C3_2 C4_2 -119.2(7) . . . . ?
C1_2 Mn1_1 C3_2 C4_2 -80.8(5) . . . . ?
C1_1 Mn1_1 C3_2 C2_2 144.2(6) . . . . ?
C2_1 Mn1_1 C3_2 C2_2 -34.8(7) . . . . ?
B1_3 Mn1_1 C3_2 C2_2 -131.4(5) . . . . ?
C5_2 Mn1_1 C3_2 C2_2 81.5(5) . . . . ?
C4_2 Mn1_1 C3_2 C2_2 119.2(7) . . . . ?
C1_2 Mn1_1 C3_2 C2_2 38.3(5) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.8(9) . . . . ?
Mn1_1 C3_2 C4_2 C5_2 61.6(5) . . . . ?
C2_2 C3_2 C4_2 Mn1_1 -60.8(6) . . . . ?
C1_1 Mn1_1 C4_2 C3_2 -163.5(5) . . . . ?
C2_1 Mn1_1 C4_2 C3_2 64.4(11) . . . . ?
B1_3 Mn1_1 C4_2 C3_2 -78.7(6) . . . . ?
C5_2 Mn1_1 C4_2 C3_2 117.6(7) . . . . ?
C2_2 Mn1_1 C4_2 C3_2 36.8(5) . . . . ?
C1_2 Mn1_1 C4_2 C3_2 79.4(5) . . . . ?
C1_1 Mn1_1 C4_2 C5_2 78.9(5) . . . . ?
C2_1 Mn1_1 C4_2 C5_2 -53.2(12) . . . . ?
B1_3 Mn1_1 C4_2 C5_2 163.7(5) . . . . ?
C2_2 Mn1_1 C4_2 C5_2 -80.8(5) . . . . ?
C3_2 Mn1_1 C4_2 C5_2 -117.6(7) . . . . ?
C1_2 Mn1_1 C4_2 C5_2 -38.2(5) . . . . ?
C3_2 C4_2 C5_2 C1_2 0.6(9) . . . . ?
Mn1_1 C4_2 C5_2 C1_2 62.9(5) . . . . ?
C3_2 C4_2 C5_2 Mn1_1 -62.3(5) . . . . ?
C2_2 C1_2 C5_2 C4_2 -1.8(9) . . . . ?
Mn1_1 C1_2 C5_2 C4_2 -62.7(5) . . . . ?
C2_2 C1_2 C5_2 Mn1_1 60.9(5) . . . . ?
C1_1 Mn1_1 C5_2 C4_2 -107.2(5) . . . . ?
C2_1 Mn1_1 C5_2 C4_2 158.1(5) . . . . ?
B1_3 Mn1_1 C5_2 C4_2 -26.4(8) . . . . ?
C2_2 Mn1_1 C5_2 C4_2 79.8(5) . . . . ?
C3_2 Mn1_1 C5_2 C4_2 37.2(5) . . . . ?
C1_2 Mn1_1 C5_2 C4_2 116.7(7) . . . . ?
C1_1 Mn1_1 C5_2 C1_2 136.2(5) . . . . ?
C2_1 Mn1_1 C5_2 C1_2 41.5(6) . . . . ?
B1_3 Mn1_1 C5_2 C1_2 -143.1(6) . . . . ?
C4_2 Mn1_1 C5_2 C1_2 -116.7(7) . . . . ?
C2_2 Mn1_1 C5_2 C1_2 -36.9(5) . . . . ?
C3_2 Mn1_1 C5_2 C1_2 -79.5(5) . . . . ?
C1_1 Mn1_1 B1_3 C1_4 120.8(6) . . . . ?
C2_1 Mn1_1 B1_3 C1_4 -148.0(6) . . . . ?
C5_2 Mn1_1 B1_3 C1_4 35.7(9) . . . . ?
C4_2 Mn1_1 B1_3 C1_4 19.0(7) . . . . ?
C2_2 Mn1_1 B1_3 C1_4 -50.1(7) . . . . ?
C3_2 Mn1_1 B1_3 C1_4 -17.9(6) . . . . ?
C1_2 Mn1_1 B1_3 C1_4 -42.6(12) . . . . ?
C1_1 Mn1_1 B1_3 C2_3 -56.5(9) . . . . ?
C2_1 Mn1_1 B1_3 C2_3 34.6(9) . . . . ?
C5_2 Mn1_1 B1_3 C2_3 -141.7(8) . . . . ?
C4_2 Mn1_1 B1_3 C2_3 -158.4(8) . . . . ?
C2_2 Mn1_1 B1_3 C2_3 132.5(8) . . . . ?
C3_2 Mn1_1 B1_3 C2_3 164.7(9) . . . . ?
C1_2 Mn1_1 B1_3 C2_3 140.0(8) . . . . ?
C1_4 B1_3 C2_3 C5_3 177.1(9) . . . . ?
Mn1_1 B1_3 C2_3 C5_3 -5.4(14) . . . . ?
C1_4 B1_3 C2_3 C3_3 57.9(11) . . . . ?
Mn1_1 B1_3 C2_3 C3_3 -124.7(10) . . . . ?
C1_4 B1_3 C2_3 C4_3 -58.5(11) . . . . ?
Mn1_1 B1_3 C2_3 C4_3 118.9(10) . . . . ?
C2_3 B1_3 C1_4 N2_4 -90.8(9) . . . . ?
Mn1_1 B1_3 C1_4 N2_4 91.2(8) . . . . ?
C2_3 B1_3 C1_4 N5_4 96.5(9) . . . . ?
Mn1_1 B1_3 C1_4 N5_4 -81.5(9) . . . . ?
N5_4 C1_4 N2_4 C3_4 0.2(8) . . . . ?
B1_3 C1_4 N2_4 C3_4 -173.7(7) . . . . ?
N5_4 C1_4 N2_4 C6_4 177.1(7) . . . . ?
B1_3 C1_4 N2_4 C6_4 3.2(12) . . . . ?
C1_4 N2_4 C3_4 C4_4 0.8(9) . . . . ?
C6_4 N2_4 C3_4 C4_4 -176.2(7) . . . . ?
N2_4 C3_4 C4_4 N5_4 -1.4(9) . . . . ?
N2_4 C1_4 N5_4 C4_4 -1.1(8) . . . . ?
B1_3 C1_4 N5_4 C4_4 172.8(7) . . . . ?
N2_4 C1_4 N5_4 C7_4 179.7(7) . . . . ?
B1_3 C1_4 N5_4 C7_4 -6.4(12) . . . . ?
C3_4 C4_4 N5_4 C1_4 1.6(9) . . . . ?
C3_4 C4_4 N5_4 C7_4 -179.2(7) . . . . ?
C2_5 Mn1_5 C1_6 C5_6 38.6(6) . . . . ?
C1_5 Mn1_5 C1_6 C5_6 135.3(5) . . . . ?
B1_7 Mn1_5 C1_6 C5_6 -148.7(5) . . . . ?
C2_6 Mn1_5 C1_6 C5_6 -116.5(7) . . . . ?
C4_6 Mn1_5 C1_6 C5_6 -37.6(5) . . . . ?
C3_6 Mn1_5 C1_6 C5_6 -80.2(5) . . . . ?
C2_5 Mn1_5 C1_6 C2_6 155.1(5) . . . . ?
C1_5 Mn1_5 C1_6 C2_6 -108.2(5) . . . . ?
B1_7 Mn1_5 C1_6 C2_6 -32.2(7) . . . . ?
C5_6 Mn1_5 C1_6 C2_6 116.5(7) . . . . ?
C4_6 Mn1_5 C1_6 C2_6 78.9(5) . . . . ?
C3_6 Mn1_5 C1_6 C2_6 36.3(5) . . . . ?
C5_6 C1_6 C2_6 C3_6 0.4(9) . . . . ?
Mn1_5 C1_6 C2_6 C3_6 -61.6(6) . . . . ?
C5_6 C1_6 C2_6 Mn1_5 62.1(6) . . . . ?
C2_5 Mn1_5 C2_6 C3_6 60.3(10) . . . . ?
C1_5 Mn1_5 C2_6 C3_6 -160.8(5) . . . . ?
B1_7 Mn1_5 C2_6 C3_6 -82.0(5) . . . . ?
C5_6 Mn1_5 C2_6 C3_6 80.8(5) . . . . ?
C1_6 Mn1_5 C2_6 C3_6 118.9(7) . . . . ?
C4_6 Mn1_5 C2_6 C3_6 37.7(4) . . . . ?
C2_5 Mn1_5 C2_6 C1_6 -58.6(10) . . . . ?
C1_5 Mn1_5 C2_6 C1_6 80.3(5) . . . . ?
B1_7 Mn1_5 C2_6 C1_6 159.1(5) . . . . ?
C5_6 Mn1_5 C2_6 C1_6 -38.2(5) . . . . ?
C4_6 Mn1_5 C2_6 C1_6 -81.2(5) . . . . ?
C3_6 Mn1_5 C2_6 C1_6 -118.9(7) . . . . ?
C1_6 C2_6 C3_6 C4_6 -0.5(9) . . . . ?
Mn1_5 C2_6 C3_6 C4_6 -61.2(5) . . . . ?
C1_6 C2_6 C3_6 Mn1_5 60.8(6) . . . . ?
C2_5 Mn1_5 C3_6 C2_6 -154.1(5) . . . . ?
C1_5 Mn1_5 C3_6 C2_6 30.3(7) . . . . ?
B1_7 Mn1_5 C3_6 C2_6 105.5(5) . . . . ?
C5_6 Mn1_5 C3_6 C2_6 -80.0(5) . . . . ?
C1_6 Mn1_5 C3_6 C2_6 -37.2(5) . . . . ?
C4_6 Mn1_5 C3_6 C2_6 -117.9(6) . . . . ?
C2_5 Mn1_5 C3_6 C4_6 -36.2(6) . . . . ?
C1_5 Mn1_5 C3_6 C4_6 148.2(6) . . . . ?
B1_7 Mn1_5 C3_6 C4_6 -136.7(5) . . . . ?
C5_6 Mn1_5 C3_6 C4_6 37.9(4) . . . . ?
C1_6 Mn1_5 C3_6 C4_6 80.6(5) . . . . ?
C2_6 Mn1_5 C3_6 C4_6 117.9(6) . . . . ?
C2_6 C3_6 C4_6 C5_6 0.3(9) . . . . ?
Mn1_5 C3_6 C4_6 C5_6 -61.1(6) . . . . ?
C2_6 C3_6 C4_6 Mn1_5 61.4(5) . . . . ?
C2_5 Mn1_5 C4_6 C5_6 -90.8(5) . . . . ?
C1_5 Mn1_5 C4_6 C5_6 15.9(12) . . . . ?
B1_7 Mn1_5 C4_6 C5_6 171.5(5) . . . . ?
C1_6 Mn1_5 C4_6 C5_6 37.4(5) . . . . ?
C2_6 Mn1_5 C4_6 C5_6 80.4(5) . . . . ?
C3_6 Mn1_5 C4_6 C5_6 117.2(7) . . . . ?
C2_5 Mn1_5 C4_6 C3_6 152.0(5) . . . . ?
C1_5 Mn1_5 C4_6 C3_6 -101.3(10) . . . . ?
B1_7 Mn1_5 C4_6 C3_6 54.2(6) . . . . ?
C5_6 Mn1_5 C4_6 C3_6 -117.2(7) . . . . ?
C1_6 Mn1_5 C4_6 C3_6 -79.8(5) . . . . ?
C2_6 Mn1_5 C4_6 C3_6 -36.9(4) . . . . ?
C2_6 C1_6 C5_6 C4_6 -0.2(10) . . . . ?
Mn1_5 C1_6 C5_6 C4_6 62.3(6) . . . . ?
C2_6 C1_6 C5_6 Mn1_5 -62.5(6) . . . . ?
C3_6 C4_6 C5_6 C1_6 -0.1(9) . . . . ?
Mn1_5 C4_6 C5_6 C1_6 -62.0(6) . . . . ?
C3_6 C4_6 C5_6 Mn1_5 61.9(5) . . . . ?
C2_5 Mn1_5 C5_6 C1_6 -149.7(5) . . . . ?
C1_5 Mn1_5 C5_6 C1_6 -55.9(6) . . . . ?
B1_7 Mn1_5 C5_6 C1_6 96.2(10) . . . . ?
C2_6 Mn1_5 C5_6 C1_6 38.3(5) . . . . ?
C4_6 Mn1_5 C5_6 C1_6 117.9(7) . . . . ?
C3_6 Mn1_5 C5_6 C1_6 80.1(5) . . . . ?
C2_5 Mn1_5 C5_6 C4_6 92.5(5) . . . . ?
C1_5 Mn1_5 C5_6 C4_6 -173.7(5) . . . . ?
B1_7 Mn1_5 C5_6 C4_6 -21.6(11) . . . . ?
C1_6 Mn1_5 C5_6 C4_6 -117.9(7) . . . . ?
C2_6 Mn1_5 C5_6 C4_6 -79.5(5) . . . . ?
C3_6 Mn1_5 C5_6 C4_6 -37.7(5) . . . . ?
C2_5 Mn1_5 B1_7 C1_8 -156.0(5) . . . . ?
C1_5 Mn1_5 B1_7 C1_8 114.1(6) . . . . ?
C5_6 Mn1_5 B1_7 C1_8 -41.9(12) . . . . ?
C1_6 Mn1_5 B1_7 C1_8 29.8(8) . . . . ?
C2_6 Mn1_5 B1_7 C1_8 9.8(6) . . . . ?
C4_6 Mn1_5 B1_7 C1_8 -57.7(6) . . . . ?
C3_6 Mn1_5 B1_7 C1_8 -27.4(5) . . . . ?
C2_5 Mn1_5 B1_7 C2_7 28.7(8) . . . . ?
C1_5 Mn1_5 B1_7 C2_7 -61.2(8) . . . . ?
C5_6 Mn1_5 B1_7 C2_7 142.9(9) . . . . ?
C1_6 Mn1_5 B1_7 C2_7 -145.4(7) . . . . ?
C2_6 Mn1_5 B1_7 C2_7 -165.4(7) . . . . ?
C4_6 Mn1_5 B1_7 C2_7 127.1(7) . . . . ?
C3_6 Mn1_5 B1_7 C2_7 157.4(7) . . . . ?
C1_8 B1_7 C2_7 C3_7 58.9(9) . . . . ?
Mn1_5 B1_7 C2_7 C3_7 -125.8(8) . . . . ?
C1_8 B1_7 C2_7 C5_7 179.5(7) . . . . ?
Mn1_5 B1_7 C2_7 C5_7 -5.3(12) . . . . ?
C1_8 B1_7 C2_7 C4_7 -58.3(8) . . . . ?
Mn1_5 B1_7 C2_7 C4_7 117.0(8) . . . . ?
C2_7 B1_7 C1_8 N5_8 -89.0(8) . . . . ?
Mn1_5 B1_7 C1_8 N5_8 94.6(7) . . . . ?
C2_7 B1_7 C1_8 N2_8 95.8(8) . . . . ?
Mn1_5 B1_7 C1_8 N2_8 -80.6(8) . . . . ?
N5_8 C1_8 N2_8 C3_8 1.5(7) . . . . ?
B1_7 C1_8 N2_8 C3_8 177.5(7) . . . . ?
N5_8 C1_8 N2_8 C6_8 -177.7(7) . . . . ?
B1_7 C1_8 N2_8 C6_8 -1.7(11) . . . . ?
C1_8 N2_8 C3_8 C4_8 -1.2(9) . . . . ?
C6_8 N2_8 C3_8 C4_8 178.0(7) . . . . ?
N2_8 C3_8 C4_8 N5_8 0.4(9) . . . . ?
N2_8 C1_8 N5_8 C4_8 -1.3(8) . . . . ?
B1_7 C1_8 N5_8 C4_8 -177.3(7) . . . . ?
N2_8 C1_8 N5_8 C7_8 177.3(6) . . . . ?
B1_7 C1_8 N5_8 C7_8 1.3(11) . . . . ?
C3_8 C4_8 N5_8 C1_8 0.6(9) . . . . ?
C3_8 C4_8 N5_8 C7_8 -178.0(7) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.02

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.362

_refine_diff_density_min         -0.732

_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 976334'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#
#  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.
#
data_6a



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'4( C16 H22 B Mn N2 O2),4( C3 H3)'



_chemical_formula_sum            
'C76 H100 B4 Mn4 N8 O8'

_chemical_formula_weight         1516.64



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'
B B 0.0013 0.0007 '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'



_symmetry_cell_setting           Monoclinic

_symmetry_space_group_name_H-M   P2(1)/c

_symmetry_space_group_name_Hall  '-P 2ybc'



loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   15.2676(7)

_cell_length_b                   8.5852(4)

_cell_length_c                   15.8554(7)

_cell_angle_alpha                90.00

_cell_angle_beta                 113.8480(10)

_cell_angle_gamma                90.00

_cell_volume                     1900.81(15)

_cell_formula_units_Z            1

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9792

_cell_measurement_theta_min      2.59

_cell_measurement_theta_max      26.76



_exptl_crystal_description       block

_exptl_crystal_colour            yellow

_exptl_crystal_size_max          0.22

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.18

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.325

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             796

_exptl_absorpt_coefficient_mu    0.708

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6624

_exptl_absorpt_correction_T_max  0.7454

_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'



_exptl_special_details           
; 

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a a glass fiber and transferred to stream of cold nitrogen. 

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'rotating anode'

_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker X8-APEX II'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            69742

_diffrn_reflns_av_R_equivalents  0.0274

_diffrn_reflns_av_sigmaI/netI    0.0098

_diffrn_reflns_limit_h_min       -19

_diffrn_reflns_limit_h_max       19

_diffrn_reflns_limit_k_min       -10

_diffrn_reflns_limit_k_max       10

_diffrn_reflns_limit_l_min       -19

_diffrn_reflns_limit_l_max       19

_diffrn_reflns_theta_min         1.46

_diffrn_reflns_theta_max         26.37

_reflns_number_total             3888

_reflns_number_gt                3635

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'


_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'


_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'


_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'


_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 

 Refinement of F² against ALL reflections.  The weighted
R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are
based 

 on F, with F set to zero for negative F². The threshold
expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is 

 not relevant to the choice of reflections for refinement. 
R-factors based 

 on F² are statistically about twice as large as those based on
F, and R- 

 factors based on ALL data will be even larger. 

 The 24 of 240 for the solvent reported least-squares restraints
as shown by 

 _refine_ls_number_restraints key are attributed to DELU keyword
in ShelXL 

 input ('rigid bond' restraint for all bonds in the connectivity
list. 

 The parameters s1=0.005 and s2=0.01 were used).

 The displacement parameters of atoms C1 > C6 of the residues 1
and 2 

 were restrained to the same value with similarity restraint SIMU.


 The Uii displacement parameters of atoms C1 > C6 of the
residues 1 and 2

 were restrained with ISOR keyword to approximate isotropic
behavior. 

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0321P)²+1.5999P] where
P=(Fo²+2Fc²)/3
;

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3888

_refine_ls_number_parameters     288

_refine_ls_number_restraints     240

_refine_ls_R_factor_all          0.0302

_refine_ls_R_factor_gt           0.0279

_refine_ls_wR_factor_ref         0.0718

_refine_ls_wR_factor_gt          0.0700

_refine_ls_goodness_of_fit_ref   1.040

_refine_ls_restrained_S_all      1.016

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group










































































Mn1 Mn 0.105954(14) 0.26009(2) 0.974505(14) 0.01244(7) Uani 1 1 d . . .
B1 B 0.22297(11) 0.13795(18) 0.99615(10) 0.0137(3) Uani 1 1 d . . .
O1 O 0.25314(7) 0.49396(12) 1.06434(7) 0.0214(2) Uani 1 1 d . . .
C1 C 0.19405(10) 0.40135(16) 1.02610(9) 0.0150(3) Uani 1 1 d . . .
C2 C 0.12081(10) 0.20823(17) 1.08612(10) 0.0172(3) Uani 1 1 d . . .
O2 O 0.13212(8) 0.17853(14) 1.16171(7) 0.0270(3) Uani 1 1 d . . .
C11 C 0.04182(11) 0.2904(2) 0.82621(10) 0.0298(4) Uani 1 1 d . . .
H11 H 0.0779 0.3069 0.7902 0.036 Uiso 1 1 calc R . .
C12 C 0.00713(11) 0.40769(19) 0.86808(11) 0.0256(3) Uani 1 1 d . . .
H12 H 0.0160 0.5167 0.8649 0.031 Uiso 1 1 calc R . .
C13 C -0.04209(10) 0.33545(18) 0.91464(10) 0.0200(3) Uani 1 1 d . . .
H13 H -0.0730 0.3865 0.9482 0.024 Uiso 1 1 calc R . .
C14 C -0.03788(10) 0.17269(17) 0.90305(10) 0.0197(3) Uani 1 1 d . . .
H14 H -0.0648 0.0953 0.9283 0.024 Uiso 1 1 calc R . .
C15 C 0.01291(10) 0.14513(19) 0.84789(10) 0.0239(3) Uani 1 1 d . . .
H15 H 0.0256 0.0461 0.8285 0.029 Uiso 1 1 calc R . .
C21 C 0.22985(9) 0.05378(16) 0.90880(9) 0.0138(3) Uani 1 1 d . . .
N22 N 0.19937(8) -0.08988(14) 0.87520(8) 0.0164(2) Uani 1 1 d . . .
C23 C 0.21739(10) -0.11748(18) 0.79764(10) 0.0212(3) Uani 1 1 d . . .
H23 H 0.2027 -0.2098 0.7615 0.025 Uiso 1 1 calc R . .
C24 C 0.25945(10) 0.01065(19) 0.78330(10) 0.0215(3) Uani 1 1 d . . .
H24 H 0.2801 0.0267 0.7349 0.026 Uiso 1 1 calc R . .
N25 N 0.26715(8) 0.11525(14) 0.85241(8) 0.0160(2) Uani 1 1 d . . .
C26 C 0.15346(12) -0.20017(18) 0.91444(11) 0.0258(3) Uani 1 1 d . . .
H26A H 0.1009 -0.2527 0.8646 0.039 Uiso 1 1 calc R . .
H26B H 0.1282 -0.1443 0.9537 0.039 Uiso 1 1 calc R . .
H26C H 0.2005 -0.2776 0.9514 0.039 Uiso 1 1 calc R . .
C27 C 0.30854(11) 0.27103(18) 0.86223(11) 0.0225(3) Uani 1 1 d . . .
H27A H 0.2918 0.3168 0.8011 0.034 Uiso 1 1 calc R . .
H27B H 0.3784 0.2642 0.8944 0.034 Uiso 1 1 calc R . .
H27C H 0.2833 0.3366 0.8978 0.034 Uiso 1 1 calc R . .
C31 C 0.32286(10) 0.12631(17) 1.08385(9) 0.0174(3) Uani 1 1 d . . .
H31A H 0.3695 0.1932 1.0721 0.021 Uiso 1 1 calc R . .
H31B H 0.3138 0.1713 1.1373 0.021 Uiso 1 1 calc R . .
C32 C 0.36819(10) -0.03547(17) 1.11207(10) 0.0194(3) Uani 1 1 d . . .
H32 H 0.3585 -0.0944 1.0546 0.023 Uiso 1 1 calc R . .
C33 C 0.47598(11) -0.0238(2) 1.17014(12) 0.0306(4) Uani 1 1 d . . .
H33A H 0.5021 -0.1282 1.1904 0.046 Uiso 1 1 calc R . .
H33B H 0.4875 0.0418 1.2242 0.046 Uiso 1 1 calc R . .
H33C H 0.5074 0.0223 1.1330 0.046 Uiso 1 1 calc R . .
C34 C 0.31916(12) -0.12532(19) 1.16356(11) 0.0261(3) Uani 1 1 d . . .
H34A H 0.2503 -0.1316 1.1253 0.039 Uiso 1 1 calc R . .
H34B H 0.3297 -0.0716 1.2214 0.039 Uiso 1 1 calc R . .
H34C H 0.3460 -0.2307 1.1771 0.039 Uiso 1 1 calc R . .
C1_1 C 0.4514(4) 0.5463(7) 1.0514(4) 0.0169(10) Uani 0.304(2) 1 d PGU A -1
H1_1 H 0.4106 0.5912 1.0881 0.020 Uiso 0.304(2) 1 d PG A -1
C2_1 C 0.5116(4) 0.4176(7) 1.0861(4) 0.0188(10) Uani 0.304(2) 1 d PGU A -1
H2_1 H 0.5173 0.3632 1.1496 0.023 Uiso 0.304(2) 1 d PG A -1
C3_1 C 0.5645(4) 0.3594(6) 1.0386(5) 0.0193(10) Uani 0.304(2) 1 d PGU A -1
H3_1 H 0.6110 0.2601 1.0654 0.023 Uiso 0.304(2) 1 d PG A -1
C4_1 C 0.5571(4) 0.4299(6) 0.9564(5) 0.0169(10) Uani 0.304(2) 1 d PGU A -1
H4_1 H 0.5979 0.3850 0.9198 0.020 Uiso 0.304(2) 1 d PG A -1
C5_1 C 0.4969(5) 0.5585(6) 0.9217(4) 0.0152(10) Uani 0.304(2) 1 d PGU A -1
H5_1 H 0.4912 0.6129 0.8583 0.018 Uiso 0.304(2) 1 d PG A -1
C6_1 C 0.4440(4) 0.6167(6) 0.9692(4) 0.0154(10) Uani 0.304(2) 1 d PGU A -1
H6_1 H 0.3976 0.7160 0.9424 0.018 Uiso 0.304(2) 1 d PG A -1
C1_2 C 0.4234(7) 0.6040(10) 1.0015(7) 0.0189(12) Uani 0.196(2) 1 d PGU A -2
H1_2 H 0.3670 0.6759 1.0052 0.023 Uiso 0.196(2) 1 d PG A -2
C2_2 C 0.4665(7) 0.4897(11) 1.0685(7) 0.0172(11) Uani 0.196(2) 1 d PGU A -2
H2_2 H 0.4433 0.4735 1.1239 0.021 Uiso 0.196(2) 1 d PG A -2
C3_2 C 0.5395(7) 0.3963(10) 1.0638(7) 0.0147(12) Uani 0.196(2) 1 d PGU A -2
H3_2 H 0.5727 0.3082 1.1155 0.018 Uiso 0.196(2) 1 d PG A -2
C4_2 C 0.5695(7) 0.4173(9) 0.9919(7) 0.0152(11) Uani 0.196(2) 1 d PGU A -2
H4_2 H 0.6258 0.3453 0.9882 0.018 Uiso 0.196(2) 1 d PG A -2
C5_2 C 0.5264(8) 0.5316(10) 0.9249(7) 0.0162(12) Uani 0.196(2) 1 d PGU A -2
H5_2 H 0.5495 0.5478 0.8695 0.019 Uiso 0.196(2) 1 d PG A -2
C6_2 C 0.4533(7) 0.6249(9) 0.9297(7) 0.0182(12) Uani 0.196(2) 1 d PGU A -2
H6_2 H 0.4201 0.7131 0.8779 0.022 Uiso 0.196(2) 1 d PG A -2






_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 C2 1.7484(15) . ?
Mn1 C1 1.7491(14) . ?
Mn1 B1 1.9782(16) . ?
Mn1 C14 2.1580(14) . ?
Mn1 C12 2.1611(15) . ?
Mn1 C11 2.1665(15) . ?
Mn1 C13 2.1665(14) . ?
Mn1 C15 2.1717(15) . ?
B1 C31 1.598(2) . ?
B1 C21 1.603(2) . ?
O1 C1 1.1711(18) . ?
C2 O2 1.1678(18) . ?
C11 C15 1.411(3) . ?
C11 C12 1.421(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C21 N25 1.3469(18) . ?
C21 N22 1.3494(18) . ?
N22 C23 1.3848(18) . ?
N22 C26 1.4586(19) . ?
C23 C24 1.339(2) . ?
C23 H23 0.9500 . ?
C24 N25 1.3844(19) . ?
C24 H24 0.9500 . ?
N25 C27 1.4603(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.536(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.522(2) . ?
C32 C33 1.530(2) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C1_1 H1_1 1.0800 . ?
C2_1 H2_1 1.0800 . ?
C3_1 H3_1 1.0800 . ?
C4_1 H4_1 1.0800 . ?
C5_1 H5_1 1.0800 . ?
C6_1 H6_1 1.0800 . ?
C1_2 H1_2 1.0800 . ?
C2_2 H2_2 1.0800 . ?
C3_2 H3_2 1.0800 . ?
C4_2 H4_2 1.0800 . ?
C5_2 H5_2 1.0800 . ?
C6_2 H6_2 1.0800 . ?



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





























































































































































C2 Mn1 C1 86.71(6) . . ?
C2 Mn1 B1 87.19(6) . . ?
C1 Mn1 B1 79.44(6) . . ?
C2 Mn1 C14 97.52(6) . . ?
C1 Mn1 C14 155.99(6) . . ?
B1 Mn1 C14 124.24(6) . . ?
C2 Mn1 C12 134.71(7) . . ?
C1 Mn1 C12 96.93(6) . . ?
B1 Mn1 C12 137.96(6) . . ?
C14 Mn1 C12 63.45(6) . . ?
C2 Mn1 C11 161.07(6) . . ?
C1 Mn1 C11 110.42(7) . . ?
B1 Mn1 C11 103.43(6) . . ?
C14 Mn1 C11 63.55(6) . . ?
C12 Mn1 C11 38.33(7) . . ?
C2 Mn1 C13 101.82(6) . . ?
C1 Mn1 C13 117.81(6) . . ?
B1 Mn1 C13 160.63(6) . . ?
C14 Mn1 C13 38.17(6) . . ?
C12 Mn1 C13 37.58(6) . . ?
C11 Mn1 C13 63.57(6) . . ?
C2 Mn1 C15 126.06(7) . . ?
C1 Mn1 C15 147.07(6) . . ?
B1 Mn1 C15 97.28(6) . . ?
C14 Mn1 C15 37.83(6) . . ?
C12 Mn1 C15 63.61(6) . . ?
C11 Mn1 C15 37.97(7) . . ?
C13 Mn1 C15 63.52(6) . . ?
C31 B1 C21 110.53(11) . . ?
C31 B1 Mn1 131.39(10) . . ?
C21 B1 Mn1 117.34(10) . . ?
O1 C1 Mn1 177.04(12) . . ?
O2 C2 Mn1 177.68(13) . . ?
C15 C11 C12 107.46(13) . . ?
C15 C11 Mn1 71.21(9) . . ?
C12 C11 Mn1 70.63(9) . . ?
C15 C11 H11 126.3 . . ?
C12 C11 H11 126.3 . . ?
Mn1 C11 H11 123.5 . . ?
C13 C12 C11 108.36(14) . . ?
C13 C12 Mn1 71.42(8) . . ?
C11 C12 Mn1 71.04(9) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Mn1 C12 H12 123.4 . . ?
C12 C13 C14 107.95(14) . . ?
C12 C13 Mn1 71.00(8) . . ?
C14 C13 Mn1 70.59(8) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
Mn1 C13 H13 124.0 . . ?
C15 C14 C13 108.25(14) . . ?
C15 C14 Mn1 71.61(8) . . ?
C13 C14 Mn1 71.24(8) . . ?
C15 C14 H14 125.9 . . ?
C13 C14 H14 125.9 . . ?
Mn1 C14 H14 122.9 . . ?
C14 C15 C11 107.97(14) . . ?
C14 C15 Mn1 70.55(8) . . ?
C11 C15 Mn1 70.81(9) . . ?
C14 C15 H15 126.0 . . ?
C11 C15 H15 126.0 . . ?
Mn1 C15 H15 124.2 . . ?
N25 C21 N22 105.48(12) . . ?
N25 C21 B1 126.15(12) . . ?
N22 C21 B1 128.36(12) . . ?
C21 N22 C23 110.27(12) . . ?
C21 N22 C26 124.99(12) . . ?
C23 N22 C26 124.75(13) . . ?
C24 C23 N22 106.94(13) . . ?
C24 C23 H23 126.5 . . ?
N22 C23 H23 126.5 . . ?
C23 C24 N25 106.96(13) . . ?
C23 C24 H24 126.5 . . ?
N25 C24 H24 126.5 . . ?
C21 N25 C24 110.35(12) . . ?
C21 N25 C27 124.67(12) . . ?
C24 N25 C27 124.97(12) . . ?
N22 C26 H26A 109.5 . . ?
N22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N25 C27 H27A 109.5 . . ?
N25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 B1 117.98(12) . . ?
C32 C31 H31A 107.8 . . ?
B1 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
B1 C31 H31B 107.8 . . ?
H31A C31 H31B 107.1 . . ?
C34 C32 C33 110.67(13) . . ?
C34 C32 C31 110.69(12) . . ?
C33 C32 C31 111.39(13) . . ?
C34 C32 H32 108.0 . . ?
C33 C32 H32 108.0 . . ?
C31 C32 H32 108.0 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
H2_2 C2_1 H3_2 128.7 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
H3_2 C3_1 H4_2 131.9 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C1_1 C6_1 C5_1 120.0 . . ?
H1_2 C6_1 H6_2 103.4 . . ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_1 55.7 . . ?
C6_2 C1_2 H1_1 169.0 . . ?
C2_2 C1_2 H6_1 170.8 . . ?
C6_2 C1_2 H6_1 54.4 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C3_2 C2_2 C1_2 120.0 . . ?
C3_2 C2_2 H1_1 168.5 . . ?
C1_2 C2_2 H1_1 64.7 . . ?
C3_2 C2_2 H2_2 120.0 . . ?
C1_2 C2_2 H2_2 120.0 . . ?
C2_2 C3_2 C4_2 120.0 . . ?
C2_2 C3_2 H2_1 66.3 . . ?
C4_2 C3_2 H2_1 173.4 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 H4_1 161.2 . . ?
C5_2 C4_2 H4_1 74.1 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_1 68.3 . . ?
C4_2 C5_2 H5_1 169.8 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 H5_1 49.3 . . ?
C1_2 C6_2 H5_1 168.0 . . ?
C5_2 C6_2 H6_1 172.4 . . ?
C1_2 C6_2 H6_1 58.2 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C1_2 C6_2 H6_2 120.0 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag


























































































































C2 Mn1 B1 C31 -42.58(14) . . . . ?
C1 Mn1 B1 C31 44.60(13) . . . . ?
C14 Mn1 B1 C31 -139.76(12) . . . . ?
C12 Mn1 B1 C31 133.25(13) . . . . ?
C11 Mn1 B1 C31 153.28(13) . . . . ?
C13 Mn1 B1 C31 -161.18(15) . . . . ?
C15 Mn1 B1 C31 -168.58(13) . . . . ?
C2 Mn1 B1 C21 148.35(11) . . . . ?
C1 Mn1 B1 C21 -124.47(11) . . . . ?
C14 Mn1 B1 C21 51.17(13) . . . . ?
C12 Mn1 B1 C21 -35.82(15) . . . . ?
C11 Mn1 B1 C21 -15.79(12) . . . . ?
C13 Mn1 B1 C21 29.7(2) . . . . ?
C15 Mn1 B1 C21 22.35(11) . . . . ?
C2 Mn1 C11 C15 -38.1(3) . . . . ?
C1 Mn1 C11 C15 168.16(9) . . . . ?
B1 Mn1 C11 C15 84.60(10) . . . . ?
C14 Mn1 C11 C15 -37.22(9) . . . . ?
C12 Mn1 C11 C15 -117.10(13) . . . . ?
C13 Mn1 C11 C15 -80.07(9) . . . . ?
C2 Mn1 C11 C12 79.0(2) . . . . ?
C1 Mn1 C11 C12 -74.74(10) . . . . ?
B1 Mn1 C11 C12 -158.30(9) . . . . ?
C14 Mn1 C11 C12 79.87(10) . . . . ?
C13 Mn1 C11 C12 37.03(9) . . . . ?
C15 Mn1 C11 C12 117.10(13) . . . . ?
C15 C11 C12 C13 0.04(16) . . . . ?
Mn1 C11 C12 C13 -62.03(10) . . . . ?
C15 C11 C12 Mn1 62.07(10) . . . . ?
C2 Mn1 C12 C13 -35.55(13) . . . . ?
C1 Mn1 C12 C13 -127.79(9) . . . . ?
B1 Mn1 C12 C13 150.31(10) . . . . ?
C14 Mn1 C12 C13 37.66(9) . . . . ?
C11 Mn1 C12 C13 117.83(13) . . . . ?
C15 Mn1 C12 C13 80.13(10) . . . . ?
C2 Mn1 C12 C11 -153.38(10) . . . . ?
C1 Mn1 C12 C11 114.38(10) . . . . ?
B1 Mn1 C12 C11 32.49(14) . . . . ?
C14 Mn1 C12 C11 -80.17(10) . . . . ?
C13 Mn1 C12 C11 -117.83(13) . . . . ?
C15 Mn1 C12 C11 -37.70(9) . . . . ?
C11 C12 C13 C14 0.54(16) . . . . ?
Mn1 C12 C13 C14 -61.25(10) . . . . ?
C11 C12 C13 Mn1 61.79(10) . . . . ?
C2 Mn1 C13 C12 155.03(10) . . . . ?
C1 Mn1 C13 C12 62.49(11) . . . . ?
B1 Mn1 C13 C12 -88.6(2) . . . . ?
C14 Mn1 C13 C12 -117.83(13) . . . . ?
C11 Mn1 C13 C12 -37.77(10) . . . . ?
C15 Mn1 C13 C12 -80.39(10) . . . . ?
C2 Mn1 C13 C14 -87.14(10) . . . . ?
C1 Mn1 C13 C14 -179.67(9) . . . . ?
B1 Mn1 C13 C14 29.2(2) . . . . ?
C12 Mn1 C13 C14 117.83(13) . . . . ?
C11 Mn1 C13 C14 80.06(10) . . . . ?
C15 Mn1 C13 C14 37.44(9) . . . . ?
C12 C13 C14 C15 -0.92(16) . . . . ?
Mn1 C13 C14 C15 -62.43(10) . . . . ?
C12 C13 C14 Mn1 61.51(10) . . . . ?
C2 Mn1 C14 C15 -142.94(10) . . . . ?
C1 Mn1 C14 C15 118.19(15) . . . . ?
B1 Mn1 C14 C15 -51.22(11) . . . . ?
C12 Mn1 C14 C15 80.40(10) . . . . ?
C11 Mn1 C14 C15 37.36(10) . . . . ?
C13 Mn1 C14 C15 117.48(13) . . . . ?
C2 Mn1 C14 C13 99.58(10) . . . . ?
C1 Mn1 C14 C13 0.71(19) . . . . ?
B1 Mn1 C14 C13 -168.70(9) . . . . ?
C12 Mn1 C14 C13 -37.08(9) . . . . ?
C11 Mn1 C14 C13 -80.12(10) . . . . ?
C15 Mn1 C14 C13 -117.48(13) . . . . ?
C13 C14 C15 C11 0.94(16) . . . . ?
Mn1 C14 C15 C11 -61.25(10) . . . . ?
C13 C14 C15 Mn1 62.19(10) . . . . ?
C12 C11 C15 C14 -0.61(16) . . . . ?
Mn1 C11 C15 C14 61.08(10) . . . . ?
C12 C11 C15 Mn1 -61.69(10) . . . . ?
C2 Mn1 C15 C14 47.65(12) . . . . ?
C1 Mn1 C15 C14 -138.72(11) . . . . ?
B1 Mn1 C15 C14 139.49(9) . . . . ?
C12 Mn1 C15 C14 -79.94(10) . . . . ?
C11 Mn1 C15 C14 -118.00(13) . . . . ?
C13 Mn1 C15 C14 -37.78(9) . . . . ?
C2 Mn1 C15 C11 165.65(10) . . . . ?
C1 Mn1 C15 C11 -20.72(16) . . . . ?
B1 Mn1 C15 C11 -102.52(10) . . . . ?
C14 Mn1 C15 C11 118.00(13) . . . . ?
C12 Mn1 C15 C11 38.05(9) . . . . ?
C13 Mn1 C15 C11 80.22(10) . . . . ?
C31 B1 C21 N25 -81.20(16) . . . . ?
Mn1 B1 C21 N25 90.07(15) . . . . ?
C31 B1 C21 N22 99.73(16) . . . . ?
Mn1 B1 C21 N22 -89.00(15) . . . . ?
N25 C21 N22 C23 -0.24(15) . . . . ?
B1 C21 N22 C23 178.98(13) . . . . ?
N25 C21 N22 C26 -179.89(13) . . . . ?
B1 C21 N22 C26 -0.7(2) . . . . ?
C21 N22 C23 C24 -0.01(16) . . . . ?
C26 N22 C23 C24 179.65(13) . . . . ?
N22 C23 C24 N25 0.24(16) . . . . ?
N22 C21 N25 C24 0.39(15) . . . . ?
B1 C21 N25 C24 -178.85(12) . . . . ?
N22 C21 N25 C27 179.59(12) . . . . ?
B1 C21 N25 C27 0.3(2) . . . . ?
C23 C24 N25 C21 -0.41(16) . . . . ?
C23 C24 N25 C27 -179.60(13) . . . . ?
C21 B1 C31 C32 -52.81(16) . . . . ?
Mn1 B1 C31 C32 137.55(12) . . . . ?
B1 C31 C32 C34 -78.08(16) . . . . ?
B1 C31 C32 C33 158.34(13) . . . . ?
C6_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C6_2 C1_2 C2_2 C3_2 0.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C4_2 C5_2 C6_2 C1_2 0.0 . . . . ?
C2_2 C1_2 C6_2 C5_2 0.0 . . . . ?



_diffrn_measured_fraction_theta_max 1.000

_diffrn_reflns_theta_full        26.00

_diffrn_measured_fraction_theta_full 1.000

_refine_diff_density_max         0.388

_refine_diff_density_min         -0.271

_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 976335'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#
#  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.
#
data_7



_audit_creation_method           SHELXL-2013

_chemical_name_systematic        
;

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'C19 H24 B Mn N2 O3, C7 H8'



_chemical_formula_sum            
'C26 H32 B Mn N2 O3'

_chemical_formula_weight         486.28



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'
B B 0.0013 0.0007 '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      orthorhombic

_space_group_IT_number           62

_space_group_name_H-M_alt        'P n m a'

_space_group_name_Hall           '-P 2ac 2n'



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



_cell_length_a                   13.024(8)

_cell_length_b                   9.225(4)

_cell_length_c                   19.975(9)

_cell_angle_alpha                90

_cell_angle_beta                 90

_cell_angle_gamma                90

_cell_volume                     2400(2)

_cell_formula_units_Z            4

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    8674

_cell_measurement_theta_min      2.43

_cell_measurement_theta_max      28.70



_exptl_crystal_description       plate

_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    ?

_exptl_crystal_density_diffrn    1.346

_exptl_crystal_F_000             1024

_exptl_transmission_factor_min   ?

_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.133

_exptl_crystal_size_mid          0.120

_exptl_crystal_size_min          0.040

_exptl_absorpt_coefficient_mu    0.580

_shelx_estimated_absorpt_T_min   0.927

_shelx_estimated_absorpt_T_max   0.977

_exptl_absorpt_correction_type   analytical

_exptl_absorpt_correction_T_min  0.6111

_exptl_absorpt_correction_T_max  0.7458

_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'



_exptl_special_details           
;

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a polyimide microloop (MicroMounts of MiTeGen) and transferred
to

stream of cold nitrogen (Bruker Kryoflex2).

;

loop_

_exptl_crystal_face_index_h

_exptl_crystal_face_index_k

_exptl_crystal_face_index_l

_exptl_crystal_face_perp_dist

















1.00 -2.00 -2.00 0.0590
0.00 -1.00 2.00 0.0590
-1.00 2.00 1.00 0.0390
1.00 -2.00 2.00 0.0690
0.00 0.00 -1.00 0.0460
0.00 0.00 1.00 0.0680
-1.00 1.00 -2.00 0.0230
-2.00 2.00 -1.00 0.0230
-2.00 2.00 1.00 0.0320
-2.00 1.00 -2.00 0.0160
-1.00 0.00 -1.00 0.0290
-2.00 1.00 1.00 0.0340
-1.00 1.00 2.00 0.0450
-2.00 0.00 -1.00 0.0220
2.00 0.00 1.00 0.0280
-1.00 0.00 0.00 0.0200
1.00 0.00 0.00 0.0170





_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_source                   ?

_diffrn_measurement_device_type  'Bruker D8 Quest'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            19389

_diffrn_reflns_av_unetI/netI     0.0229

_diffrn_reflns_av_R_equivalents  0.0389

_diffrn_reflns_limit_h_min       -16

_diffrn_reflns_limit_h_max       16

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       11

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         2.432

_diffrn_reflns_theta_max         26.372

_diffrn_reflns_theta_full        26.000

_diffrn_measured_fraction_theta_max 0.999

_diffrn_measured_fraction_theta_full 0.999

_diffrn_reflns_Laue_measured_fraction_max 0.999

_diffrn_reflns_Laue_measured_fraction_full 0.999

_diffrn_reflns_point_group_measured_fraction_max 0.999

_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             2609

_reflns_number_gt                2302

_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       'APEX2 ver. 2012.4-3 (Bruker AXS)'

_computing_cell_refinement       'Saint+ ver. 8.18C (Bruker AXS)'

_computing_data_reduction        'Saint+ ver. 8.18C (Bruker AXS)'

_computing_structure_solution    'SHELXT (Sheldrick, 2012)'

_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

_computing_molecular_graphics    
'ShelXLe (Huebschle, Sheldrick, Dittrich, 2011)'

_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted
R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are
based

 on F, with F set to zero for negative F². The threshold
expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is

 not relevant to the choice of reflections for refinement. 
R-factors based

 on F² are statistically about twice as large as those based on
F, and R-

 factors based on ALL data will be even larger.



 The solvent molecule (toluene) was refined isotropically as
disordered over two 

 sites, with its geometry constrained to idealized positions
(QM).  

 The displacement parameters of all solvent atoms that were close
enough 

 (distance less 1.7 A) were restrained to the same value with
similarity 

 restraint SIMU (36 restraints).

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+3.2067P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     ?

_atom_sites_solution_secondary   iterative

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       .

_refine_ls_number_reflns         2609

_refine_ls_number_parameters     164

_refine_ls_number_restraints     36

_refine_ls_R_factor_all          0.0507

_refine_ls_R_factor_gt           0.0444

_refine_ls_wR_factor_ref         0.1156

_refine_ls_wR_factor_gt          0.1116

_refine_ls_goodness_of_fit_ref   1.065

_refine_ls_restrained_S_all      1.066

_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_1 C 0.1449(2) 0.7500 0.49011(16) 0.0233(7) Uani 1 2 d S T P . .
O1_1 O 0.1804(2) 0.7500 0.43687(11) 0.0350(6) Uani 1 2 d S T P . .
Mn1_1 Mn 0.08595(3) 0.7500 0.57028(2) 0.01699(15) Uani 1 2 d S T P . .
C2_1 C 0.17111(15) 0.8980(2) 0.59928(10) 0.0168(4) Uani 1 1 d . . . . .
O2_1 O 0.19108(12) 1.02431(16) 0.60157(7) 0.0223(3) Uani 1 1 d . . . . .
B1_2 B 0.2255(2) 0.7500 0.63594(16) 0.0151(6) Uani 1 2 d S T P . .
C2_2 C 0.3500(2) 0.7500 0.62256(15) 0.0182(6) Uani 1 2 d S T P . .
C3_2 C 0.3752(2) 0.7500 0.54781(17) 0.0245(7) Uani 1 2 d S T P . .
H3A_2 H 0.4499 0.7500 0.5418 0.037 Uiso 1 2 calc R U P . .
H3B_2 H 0.3460 0.8367 0.5269 0.037 Uiso 0.5 1 calc R U P . .
H3C_2 H 0.3460 0.6633 0.5269 0.037 Uiso 0.5 1 calc R U P . .
C4_2 C 0.40004(16) 0.8850(2) 0.65396(12) 0.0254(5) Uani 1 1 d . . . . .
H4A_2 H 0.4740 0.8838 0.6451 0.038 Uiso 1 1 calc R U . . .
H4B_2 H 0.3882 0.8846 0.7024 0.038 Uiso 1 1 calc R U . . .
H4C_2 H 0.3697 0.9725 0.6344 0.038 Uiso 1 1 calc R U . . .
C1_3 C -0.0360(2) 0.7500 0.64315(18) 0.0380(9) Uani 1 2 d S T P . .
H1_3 H -0.0242 0.7500 0.6901 0.046 Uiso 1 2 calc R U P . .
C2_3 C -0.04642(17) 0.8738(3) 0.60219(14) 0.0353(6) Uani 1 1 d . . . . .
H2_3 H -0.0443 0.9718 0.6168 0.042 Uiso 1 1 calc R U . . .
C3_3 C -0.06032(17) 0.8266(3) 0.53661(13) 0.0331(6) Uani 1 1 d . . . . .
H3_3 H -0.0684 0.8870 0.4984 0.040 Uiso 1 1 calc R U . . .
N1_4 N 0.20214(18) 0.7500 0.71368(12) 0.0149(5) Uani 1 2 d S T P . .
C2_4 C 0.19721(15) 0.8755(2) 0.74920(10) 0.0170(4) Uani 1 1 d . . . . .
H2_4 H 0.1984 0.9646 0.7254 0.020 Uiso 1 1 calc R U . . .
C3_4 C 0.19061(15) 0.8800(2) 0.81734(10) 0.0175(4) Uani 1 1 d . . . . .
H3_4 H 0.1872 0.9709 0.8396 0.021 Uiso 1 1 calc R U . . .
C4_4 C 0.1889(2) 0.7500 0.85510(14) 0.0162(6) Uani 1 2 d S T P . .
N5_4 N 0.1847(2) 0.7500 0.92239(12) 0.0185(5) Uani 1 2 d S T P . .
C6_4 C 0.17993(17) 0.8860(2) 0.95990(11) 0.0228(5) Uani 1 1 d . . . . .
H6A_4 H 0.2326 0.9526 0.9432 0.034 Uiso 1 1 calc R U . . .
H6B_4 H 0.1920 0.8666 1.0075 0.034 Uiso 1 1 calc R U . . .
H6C_4 H 0.1120 0.9300 0.9542 0.034 Uiso 1 1 calc R U . . .
C1_5 C 0.0175(4) 0.2500 0.8185(2) 0.0291(9) Uiso 0.792(5) 2 d S U P A 1
C2_5 C -0.0742(4) 0.2500 0.7834(3) 0.0384(11) Uiso 0.792(5) 2 d S U P A 1
H2_5 H -0.1367 0.2500 0.8078 0.046 Uiso 0.792(5) 2 calc R U P A 1
C3_5 C -0.0784(4) 0.2500 0.7143(3) 0.0389(11) Uiso 0.792(5) 2 d S U P A 1
H3_5 H -0.1424 0.2500 0.6915 0.047 Uiso 0.792(5) 2 calc R U P A 1
C4_5 C 0.0144(4) 0.2500 0.6791(2) 0.0330(10) Uiso 0.792(5) 2 d S U P A 1
H4_5 H 0.0142 0.2500 0.6315 0.040 Uiso 0.792(5) 2 calc R U P A 1
C5_5 C 0.1079(3) 0.2500 0.7141(2) 0.0283(10) Uiso 0.792(5) 2 d S U P A 1
H5_5 H 0.1709 0.2500 0.6902 0.034 Uiso 0.792(5) 2 calc R U P A 1
C6_5 C 0.1083(3) 0.2500 0.7826(2) 0.0284(9) Uiso 0.792(5) 2 d S U P A 1
H6_5 H 0.1720 0.2500 0.8059 0.034 Uiso 0.792(5) 2 calc R U P A 1
C7_5 C 0.0217(4) 0.2500 0.8915(2) 0.0440(13) Uiso 0.792(5) 2 d S U P A 1
H7A_5 H 0.0936 0.2500 0.9061 0.066 Uiso 0.792(5) 2 calc R U P A 1
H7B_5 H -0.0128 0.1633 0.9088 0.066 Uiso 0.396(3) 1 calc R U P A 1
H7C_5 H -0.0128 0.3367 0.9088 0.066 Uiso 0.396(3) 1 calc R U P A 1
C1_15 C -0.0013(4) 0.2500 0.8369(2) 0.032(2) Uiso 0.208(5) 2 d R U P A 2
C2_15 C 0.1024(4) 0.2500 0.8187(2) 0.035(2) Uiso 0.208(5) 2 d R U P A 2
H2_15 H 0.1539 0.2500 0.8523 0.043 Uiso 0.208(5) 2 calc R U P A 2
C3_15 C 0.1304(4) 0.2500 0.7511(2) 0.029(2) Uiso 0.208(5) 2 d R U P A 2
H3_15 H 0.2009 0.2500 0.7388 0.035 Uiso 0.208(5) 2 calc R U P A 2
C4_15 C 0.0548(4) 0.2500 0.7016(2) 0.033(2) Uiso 0.208(5) 2 d R U P A 2
H4_15 H 0.0737 0.2500 0.6557 0.039 Uiso 0.208(5) 2 calc R U P A 2
C5_15 C -0.0489(4) 0.2500 0.7197(2) 0.042(2) Uiso 0.208(5) 2 d R U P A 2
H5_15 H -0.1004 0.2500 0.6861 0.050 Uiso 0.208(5) 2 calc R U P A 2
C6_15 C -0.0769(4) 0.2500 0.7874(2) 0.037(2) Uiso 0.208(5) 2 d R U P A 2
H6_15 H -0.1474 0.2500 0.7996 0.044 Uiso 0.208(5) 2 calc R U P A 2
C7_15 C -0.0317(4) 0.2500 0.9103(2) 0.053(4) Uiso 0.208(5) 2 d R U P A 2
H7A_15 H 0.0303 0.2500 0.9381 0.080 Uiso 0.208(5) 2 calc R U P A 2
H7B_15 H -0.0725 0.1633 0.9201 0.080 Uiso 0.104(3) 1 calc R U P A 2
H7C_15 H -0.0725 0.3367 0.9201 0.080 Uiso 0.104(3) 1 calc R U P A 2






_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_1 O1_1 1.160(4) . ?
C1_1 Mn1_1 1.776(3) . ?
Mn1_1 C2_1 1.852(2) . ?
Mn1_1 C2_1 1.852(2) 7_575 ?
Mn1_1 C3_3 2.140(3) 7_575 ?
Mn1_1 C3_3 2.140(3) . ?
Mn1_1 C1_3 2.155(3) . ?
Mn1_1 C2_3 2.164(3) 7_575 ?
Mn1_1 C2_3 2.164(3) . ?
Mn1_1 B1_2 2.241(3) . ?
C2_1 O2_1 1.195(3) . ?
C2_1 B1_2 1.703(3) . ?
B1_2 N1_4 1.582(4) . ?
B1_2 C2_2 1.644(4) . ?
B1_2 C2_1 1.703(3) 7_575 ?
C2_2 C3_2 1.529(4) . ?
C2_2 C4_2 1.539(3) 7_575 ?
C2_2 C4_2 1.539(3) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?
C1_3 C2_3 1.412(4) 7_575 ?
C1_3 C2_3 1.412(4) . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.392(4) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C3_3 1.414(5) 7_575 ?
C3_3 H3_3 0.9500 . ?
N1_4 C2_4 1.359(2) 7_575 ?
N1_4 C2_4 1.359(2) . ?
C2_4 C3_4 1.365(3) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.417(3) . ?
C3_4 H3_4 0.9500 . ?
C4_4 N5_4 1.345(4) . ?
C4_4 C3_4 1.417(3) 7_575 ?
N5_4 C6_4 1.463(2) 7_575 ?
N5_4 C6_4 1.463(2) . ?
C6_4 H6A_4 0.9800 . ?
C6_4 H6B_4 0.9800 . ?
C6_4 H6C_4 0.9800 . ?
C1_5 C6_5 1.383(7) . ?
C1_5 C2_5 1.385(7) . ?
C1_5 C7_5 1.460(6) . ?
C2_5 C3_5 1.380(7) . ?
C2_5 H2_5 0.9500 . ?
C3_5 C4_5 1.399(7) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.404(7) . ?
C4_5 H4_5 0.9500 . ?
C5_5 C6_5 1.369(6) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C1_15 C6_15 1.3953 . ?
C1_15 C2_15 1.3979 . ?
C1_15 C7_15 1.5195 . ?
C2_15 C3_15 1.3996 . ?
C2_15 H2_15 0.9500 . ?
C3_15 C4_15 1.3953 . ?
C3_15 H3_15 0.9500 . ?
C4_15 C5_15 1.3979 . ?
C4_15 H4_15 0.9500 . ?
C5_15 C6_15 1.3996 . ?
C5_15 H5_15 0.9500 . ?
C6_15 H6_15 0.9500 . ?
C7_15 H7A_15 0.9800 . ?
C7_15 H7B_15 0.9800 . ?
C7_15 H7C_15 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



























































































































































O1_1 C1_1 Mn1_1 177.9(3) . . ?
C1_1 Mn1_1 C2_1 91.32(9) . . ?
C1_1 Mn1_1 C2_1 91.32(9) . 7_575 ?
C2_1 Mn1_1 C2_1 94.98(13) . 7_575 ?
C1_1 Mn1_1 C3_3 95.83(12) . 7_575 ?
C2_1 Mn1_1 C3_3 151.03(10) . 7_575 ?
C2_1 Mn1_1 C3_3 112.83(10) 7_575 7_575 ?
C1_1 Mn1_1 C3_3 95.83(12) . . ?
C2_1 Mn1_1 C3_3 112.83(10) . . ?
C2_1 Mn1_1 C3_3 151.03(10) 7_575 . ?
C3_3 Mn1_1 C3_3 38.57(15) 7_575 . ?
C1_1 Mn1_1 C1_3 158.12(14) . . ?
C2_1 Mn1_1 C1_3 103.31(9) . . ?
C2_1 Mn1_1 C1_3 103.31(9) 7_575 . ?
C3_3 Mn1_1 C1_3 63.64(12) 7_575 . ?
C3_3 Mn1_1 C1_3 63.64(12) . . ?
C1_1 Mn1_1 C2_3 127.59(11) . 7_575 ?
C2_1 Mn1_1 C2_3 140.72(10) . 7_575 ?
C2_1 Mn1_1 C2_3 89.76(10) 7_575 7_575 ?
C3_3 Mn1_1 C2_3 37.74(11) 7_575 7_575 ?
C3_3 Mn1_1 C2_3 63.76(10) . 7_575 ?
C1_3 Mn1_1 C2_3 38.15(9) . 7_575 ?
C1_1 Mn1_1 C2_3 127.59(11) . . ?
C2_1 Mn1_1 C2_3 89.76(10) . . ?
C2_1 Mn1_1 C2_3 140.72(10) 7_575 . ?
C3_3 Mn1_1 C2_3 63.76(10) 7_575 . ?
C3_3 Mn1_1 C2_3 37.74(11) . . ?
C1_3 Mn1_1 C2_3 38.15(9) . . ?
C2_3 Mn1_1 C2_3 63.72(15) 7_575 . ?
C1_1 Mn1_1 B1_2 100.20(14) . . ?
C2_1 Mn1_1 B1_2 48.03(7) . . ?
C2_1 Mn1_1 B1_2 48.03(7) 7_575 . ?
C3_3 Mn1_1 B1_2 154.90(9) 7_575 . ?
C3_3 Mn1_1 B1_2 154.90(9) . . ?
C1_3 Mn1_1 B1_2 101.68(13) . . ?
C2_3 Mn1_1 B1_2 118.27(10) 7_575 . ?
C2_3 Mn1_1 B1_2 118.27(10) . . ?
O2_1 C2_1 B1_2 132.4(2) . . ?
O2_1 C2_1 Mn1_1 149.46(18) . . ?
B1_2 C2_1 Mn1_1 78.04(13) . . ?
N1_4 B1_2 C2_2 110.4(2) . . ?
N1_4 B1_2 C2_1 110.01(15) . . ?
C2_2 B1_2 C2_1 109.89(16) . . ?
N1_4 B1_2 C2_1 110.01(15) . 7_575 ?
C2_2 B1_2 C2_1 109.89(16) . 7_575 ?
C2_1 B1_2 C2_1 106.5(2) . 7_575 ?
N1_4 B1_2 Mn1_1 114.75(19) . . ?
C2_2 B1_2 Mn1_1 134.8(2) . . ?
C2_1 B1_2 Mn1_1 53.93(11) . . ?
C2_1 B1_2 Mn1_1 53.93(11) 7_575 . ?
C3_2 C2_2 C4_2 107.90(17) . 7_575 ?
C3_2 C2_2 C4_2 107.90(17) . . ?
C4_2 C2_2 C4_2 108.0(3) 7_575 . ?
C3_2 C2_2 B1_2 111.8(2) . . ?
C4_2 C2_2 B1_2 110.57(16) 7_575 . ?
C4_2 C2_2 B1_2 110.57(16) . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 H4A_2 109.5 . . ?
C2_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C2_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?
C2_3 C1_3 C2_3 108.0(3) 7_575 . ?
C2_3 C1_3 Mn1_1 71.28(16) 7_575 . ?
C2_3 C1_3 Mn1_1 71.28(16) . . ?
C2_3 C1_3 H1_3 126.0 7_575 . ?
C2_3 C1_3 H1_3 126.0 . . ?
Mn1_1 C1_3 H1_3 123.1 . . ?
C3_3 C2_3 C1_3 107.7(2) . . ?
C3_3 C2_3 Mn1_1 70.21(14) . . ?
C1_3 C2_3 Mn1_1 70.57(16) . . ?
C3_3 C2_3 H2_3 126.1 . . ?
C1_3 C2_3 H2_3 126.1 . . ?
Mn1_1 C2_3 H2_3 124.7 . . ?
C2_3 C3_3 C3_3 108.23(16) . 7_575 ?
C2_3 C3_3 Mn1_1 72.06(14) . . ?
C3_3 C3_3 Mn1_1 70.71(7) 7_575 . ?
C2_3 C3_3 H3_3 125.9 . . ?
C3_3 C3_3 H3_3 125.9 7_575 . ?
Mn1_1 C3_3 H3_3 123.0 . . ?
C2_4 N1_4 C2_4 116.8(2) 7_575 . ?
C2_4 N1_4 B1_2 121.43(12) 7_575 . ?
C2_4 N1_4 B1_2 121.43(12) . . ?
N1_4 C2_4 C3_4 123.37(19) . . ?
N1_4 C2_4 H2_4 118.3 . . ?
C3_4 C2_4 H2_4 118.3 . . ?
C2_4 C3_4 C4_4 120.38(19) . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C4_4 C3_4 H3_4 119.8 . . ?
N5_4 C4_4 C3_4 122.17(13) . . ?
N5_4 C4_4 C3_4 122.17(13) . 7_575 ?
C3_4 C4_4 C3_4 115.7(3) . 7_575 ?
C4_4 N5_4 C6_4 120.90(12) . 7_575 ?
C4_4 N5_4 C6_4 120.90(12) . . ?
C6_4 N5_4 C6_4 118.1(2) 7_575 . ?
N5_4 C6_4 H6A_4 109.5 . . ?
N5_4 C6_4 H6B_4 109.5 . . ?
H6A_4 C6_4 H6B_4 109.5 . . ?
N5_4 C6_4 H6C_4 109.5 . . ?
H6A_4 C6_4 H6C_4 109.5 . . ?
H6B_4 C6_4 H6C_4 109.5 . . ?
C6_5 C1_5 C2_5 118.3(4) . . ?
C6_5 C1_5 C7_5 119.1(4) . . ?
C2_5 C1_5 C7_5 122.6(4) . . ?
C3_5 C2_5 C1_5 122.8(5) . . ?
C3_5 C2_5 H2_5 118.6 . . ?
C1_5 C2_5 H2_5 118.6 . . ?
C2_5 C3_5 C4_5 117.9(5) . . ?
C2_5 C3_5 H3_5 121.0 . . ?
C4_5 C3_5 H3_5 121.0 . . ?
C3_5 C4_5 C5_5 119.9(4) . . ?
C3_5 C4_5 H4_5 120.1 . . ?
C5_5 C4_5 H4_5 120.1 . . ?
C6_5 C5_5 C4_5 120.1(4) . . ?
C6_5 C5_5 H5_5 119.9 . . ?
C4_5 C5_5 H5_5 119.9 . . ?
C5_5 C6_5 C1_5 121.0(4) . . ?
C5_5 C6_5 H6_5 119.5 . . ?
C1_5 C6_5 H6_5 119.5 . . ?
C1_5 C7_5 H7A_5 109.5 . . ?
C1_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C1_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C6_15 C1_15 C2_15 119.9 . . ?
C6_15 C1_15 C7_15 120.0 . . ?
C2_15 C1_15 C7_15 120.2 . . ?
C1_15 C2_15 C3_15 120.2 . . ?
C1_15 C2_15 H2_15 119.9 . . ?
C3_15 C2_15 H2_15 119.9 . . ?
C4_15 C3_15 C2_15 120.0 . . ?
C4_15 C3_15 H3_15 120.0 . . ?
C2_15 C3_15 H3_15 120.0 . . ?
C3_15 C4_15 C5_15 119.9 . . ?
C3_15 C4_15 H4_15 120.1 . . ?
C5_15 C4_15 H4_15 120.1 . . ?
C4_15 C5_15 C6_15 120.2 . . ?
C4_15 C5_15 H5_15 119.9 . . ?
C6_15 C5_15 H5_15 119.9 . . ?
C1_15 C6_15 C5_15 120.0 . . ?
C1_15 C6_15 H6_15 120.0 . . ?
C5_15 C6_15 H6_15 120.0 . . ?
C1_15 C7_15 H7A_15 109.5 . . ?
C1_15 C7_15 H7B_15 109.5 . . ?
H7A_15 C7_15 H7B_15 109.5 . . ?
C1_15 C7_15 H7C_15 109.5 . . ?
H7A_15 C7_15 H7C_15 109.5 . . ?
H7B_15 C7_15 H7C_15 109.5 . . ?



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









































































C1_1 Mn1_1 C2_1 O2_1 81.0(3) . . . . ?
C2_1 Mn1_1 C2_1 O2_1 172.4(3) 7_575 . . . ?
C3_3 Mn1_1 C2_1 O2_1 -23.6(5) 7_575 . . . ?
C3_3 Mn1_1 C2_1 O2_1 -15.9(4) . . . . ?
C1_3 Mn1_1 C2_1 O2_1 -82.6(3) . . . . ?
C2_3 Mn1_1 C2_1 O2_1 -91.8(4) 7_575 . . . ?
C2_3 Mn1_1 C2_1 O2_1 -46.6(3) . . . . ?
B1_2 Mn1_1 C2_1 O2_1 -176.4(4) . . . . ?
C1_1 Mn1_1 C2_1 B1_2 -102.56(14) . . . . ?
C2_1 Mn1_1 C2_1 B1_2 -11.12(16) 7_575 . . . ?
C3_3 Mn1_1 C2_1 B1_2 152.9(2) 7_575 . . . ?
C3_3 Mn1_1 C2_1 B1_2 160.55(14) . . . . ?
C1_3 Mn1_1 C2_1 B1_2 93.84(15) . . . . ?
C2_3 Mn1_1 C2_1 B1_2 84.62(19) 7_575 . . . ?
C2_3 Mn1_1 C2_1 B1_2 129.84(15) . . . . ?
O2_1 C2_1 B1_2 N1_4 70.9(3) . . . . ?
Mn1_1 C2_1 B1_2 N1_4 -106.62(18) . . . . ?
O2_1 C2_1 B1_2 C2_2 -50.9(3) . . . . ?
Mn1_1 C2_1 B1_2 C2_2 131.59(19) . . . . ?
O2_1 C2_1 B1_2 C2_1 -169.87(15) . . . 7_575 ?
Mn1_1 C2_1 B1_2 C2_1 12.58(18) . . . 7_575 ?
O2_1 C2_1 B1_2 Mn1_1 177.6(3) . . . . ?
N1_4 B1_2 C2_2 C3_2 180.000(1) . . . . ?
C2_1 B1_2 C2_2 C3_2 -58.46(15) . . . . ?
C2_1 B1_2 C2_2 C3_2 58.46(15) 7_575 . . . ?
Mn1_1 B1_2 C2_2 C3_2 0.000(1) . . . . ?
N1_4 B1_2 C2_2 C4_2 59.79(18) . . . 7_575 ?
C2_1 B1_2 C2_2 C4_2 -178.67(19) . . . 7_575 ?
C2_1 B1_2 C2_2 C4_2 -61.7(3) 7_575 . . 7_575 ?
Mn1_1 B1_2 C2_2 C4_2 -120.21(18) . . . 7_575 ?
N1_4 B1_2 C2_2 C4_2 -59.79(18) . . . . ?
C2_1 B1_2 C2_2 C4_2 61.7(3) . . . . ?
C2_1 B1_2 C2_2 C4_2 178.67(19) 7_575 . . . ?
Mn1_1 B1_2 C2_2 C4_2 120.21(18) . . . . ?
C2_3 C1_3 C2_3 C3_3 -1.5(4) 7_575 . . . ?
Mn1_1 C1_3 C2_3 C3_3 60.67(17) . . . . ?
C2_3 C1_3 C2_3 Mn1_1 -62.2(2) 7_575 . . . ?
C1_3 C2_3 C3_3 C3_3 0.9(2) . . . 7_575 ?
Mn1_1 C2_3 C3_3 C3_3 61.83(7) . . . 7_575 ?
C1_3 C2_3 C3_3 Mn1_1 -60.90(19) . . . . ?
C2_2 B1_2 N1_4 C2_4 -86.4(2) . . . 7_575 ?
C2_1 B1_2 N1_4 C2_4 152.2(2) . . . 7_575 ?
C2_1 B1_2 N1_4 C2_4 35.1(3) 7_575 . . 7_575 ?
Mn1_1 B1_2 N1_4 C2_4 93.6(2) . . . 7_575 ?
C2_2 B1_2 N1_4 C2_4 86.4(2) . . . . ?
C2_1 B1_2 N1_4 C2_4 -35.1(3) . . . . ?
C2_1 B1_2 N1_4 C2_4 -152.2(2) 7_575 . . . ?
Mn1_1 B1_2 N1_4 C2_4 -93.6(2) . . . . ?
C2_4 N1_4 C2_4 C3_4 1.9(4) 7_575 . . . ?
B1_2 N1_4 C2_4 C3_4 -171.2(2) . . . . ?
N1_4 C2_4 C3_4 C4_4 0.2(3) . . . . ?
C2_4 C3_4 C4_4 N5_4 178.5(2) . . . . ?
C2_4 C3_4 C4_4 C3_4 -2.2(4) . . . 7_575 ?
C3_4 C4_4 N5_4 C6_4 178.2(2) . . . 7_575 ?
C3_4 C4_4 N5_4 C6_4 -1.1(4) 7_575 . . 7_575 ?
C3_4 C4_4 N5_4 C6_4 1.1(4) . . . . ?
C3_4 C4_4 N5_4 C6_4 -178.2(2) 7_575 . . . ?
C6_5 C1_5 C2_5 C3_5 0.000(2) . . . . ?
C7_5 C1_5 C2_5 C3_5 180.000(2) . . . . ?
C1_5 C2_5 C3_5 C4_5 0.000(2) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.000(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 0.000(2) . . . . ?
C4_5 C5_5 C6_5 C1_5 0.000(2) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.000(2) . . . . ?
C7_5 C1_5 C6_5 C5_5 180.000(1) . . . . ?
C6_15 C1_15 C2_15 C3_15 0.0 . . . . ?
C7_15 C1_15 C2_15 C3_15 180.0 . . . . ?
C1_15 C2_15 C3_15 C4_15 0.0 . . . . ?
C2_15 C3_15 C4_15 C5_15 0.0 . . . . ?
C3_15 C4_15 C5_15 C6_15 0.0 . . . . ?
C2_15 C1_15 C6_15 C5_15 0.0 . . . . ?
C7_15 C1_15 C6_15 C5_15 180.0 . . . . ?
C4_15 C5_15 C6_15 C1_15 0.0 . . . . ?



_refine_diff_density_max         0.643

_refine_diff_density_min         -0.730

_refine_diff_density_rms         0.121
_database_code_depnum_ccdc_archive 'CCDC 976336'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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
#
#  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.
#
data_10



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
; 

?

;

_chemical_name_common            
;

?

;

_chemical_melting_point          ?

_chemical_formula_moiety         
'C15 H29 B N2'



_chemical_formula_sum            
'C15 H29 B N2'

_chemical_formula_weight         248.21



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'
B B 0.0013 0.0007 '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'



_symmetry_cell_setting           Orthorhombic

_symmetry_space_group_name_H-M   Pbca

_symmetry_space_group_name_Hall  '-P 2ac 2ab'



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   14.3661(7)

_cell_length_b                   12.0848(6)

_cell_length_c                   18.9620(9)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     3292.0(3)

_cell_formula_units_Z            8

_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9942

_cell_measurement_theta_min      2.45

_cell_measurement_theta_max      26.70



_exptl_crystal_description       block

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.23

_exptl_crystal_size_mid          0.18

_exptl_crystal_size_min          0.10

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.002

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1104

_exptl_absorpt_coefficient_mu    0.057

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6030

_exptl_absorpt_correction_T_max  0.7454

_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'



_exptl_special_details           
; 

 The crystal was immersed in a film of perfluoropolyether oil,
mounted

on a a glass fiber and transferred to stream of cold nitrogen. 

;



_diffrn_ambient_temperature      100(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'rotating anode'

_diffrn_radiation_monochromator  'multi-layer mirror'

_diffrn_measurement_device_type  'Bruker X8-APEX II'

_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            36720

_diffrn_reflns_av_R_equivalents  0.0376

_diffrn_reflns_av_sigmaI/netI    0.0187

_diffrn_reflns_limit_h_min       -18

_diffrn_reflns_limit_h_max       18

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       14

_diffrn_reflns_limit_l_min       -23

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         2.45

_diffrn_reflns_theta_max         26.76

_reflns_number_total             3502

_reflns_number_gt                2851

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'


_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'


_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'


_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'


_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'



_refine_special_details          
; 

 Refinement of F² against ALL reflections.  The weighted
R-factor wR and 

 goodness of fit S are based on F², conventional R-factors R are
based 

 on F, with F set to zero for negative F². The threshold
expression of 

 F² > 2sigma(F²) is used only for calculating R-factors(gt)
etc. and is 

 not relevant to the choice of reflections for refinement. 
R-factors based 

 on F² are statistically about twice as large as those based on
F, and R- 

 factors based on ALL data will be even larger. 

 The 104 of 462 reported least-squares restraints as shown by 

 _refine_ls_number_restraints key are attributed to DELU keyword
in ShelXL 

 input ('rigid bond' restraint for all bonds in the connectivity
list. 

 Standard values of 0.01 for both parameters s1 and s2 were used).

 The displacement parameters of atoms B1 > C4 and B101 >
C104, and 

 C11 > C15 and C111 > C115 were constrained to the same
value. 

 The displacement parameters of atoms C21 > C24 and C121 >
C124, and

 C31 > C34 and C131 > C134 were restrained to the same value
with similarity

 restraint SIMU. 

 The distances between atoms C101 and C102, C131 and C132 and

 C131 and C134  were restrained to the value of 1.56. 

 The distances between atoms B1 and C11, and B101 and C111 were
restrained during

 refinement to the same value. 

 The Uii displacement parameters of atoms C1 > C4 and C101 >
C104, C11 > C15 and

 C111 > C115, C22 > C24, C32 > C34, C122 > C124 and
C132 > C134  were 

 restrained with ISOR keyword to approximate isotropic behavior. 

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
;
calc w=1/[σ²(Fo²)+(0.0695P)²+1.3191P] whereP=(Fo²+2Fc²)/3
;

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         3502

_refine_ls_number_parameters     282

_refine_ls_number_restraints     462

_refine_ls_R_factor_all          0.0694

_refine_ls_R_factor_gt           0.0559

_refine_ls_wR_factor_ref         0.1541

_refine_ls_wR_factor_gt          0.1440

_refine_ls_goodness_of_fit_ref   1.041

_refine_ls_restrained_S_all      1.087

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group






























































































C1 C -0.0204(6) 0.2924(6) 0.8872(3) 0.0392(8) Uani 0.6960(17) 1 d PU A 1
B1 B 0.09191(16) 0.2652(2) 0.89391(14) 0.0362(5) Uani 0.6960(17) 1 d PDU A 1
H1 H 0.1253 0.3350 0.9067 0.043 Uiso 0.6960(17) 1 calc PR A 1
C2 C -0.0344(2) 0.3663(3) 0.82181(19) 0.0640(8) Uani 0.6960(17) 1 d PU A 1
H2A H -0.1001 0.3875 0.8182 0.096 Uiso 0.6960(17) 1 calc PR A 1
H2B H -0.0160 0.3255 0.7794 0.096 Uiso 0.6960(17) 1 calc PR A 1
H2C H 0.0040 0.4330 0.8263 0.096 Uiso 0.6960(17) 1 calc PR A 1
C3 C -0.0623(2) 0.3592(2) 0.94869(18) 0.0624(7) Uani 0.6960(17) 1 d PU A 1
H3A H -0.0252 0.4262 0.9564 0.094 Uiso 0.6960(17) 1 calc PR A 1
H3B H -0.0619 0.3140 0.9916 0.094 Uiso 0.6960(17) 1 calc PR A 1
H3C H -0.1265 0.3800 0.9372 0.094 Uiso 0.6960(17) 1 calc PR A 1
C4 C -0.0800(8) 0.1868(7) 0.8760(5) 0.0458(11) Uani 0.6960(17) 1 d PU A 1
H4A H -0.0769 0.1404 0.9184 0.069 Uiso 0.6960(17) 1 calc PR A 1
H4B H -0.0560 0.1453 0.8355 0.069 Uiso 0.6960(17) 1 calc PR A 1
H4C H -0.1448 0.2080 0.8672 0.069 Uiso 0.6960(17) 1 calc PR A 1
C101 C -0.0232(14) 0.3050(16) 0.8728(7) 0.0392(8) Uani 0.3040(17) 1 d PDU A 2
B101 B 0.0572(4) 0.2892(5) 0.9351(3) 0.0362(5) Uani 0.3040(17) 1 d PDU A 2
H101 H 0.0973 0.3568 0.9360 0.043 Uiso 0.3040(17) 1 calc PR A 2
C102 C 0.0101(5) 0.3367(7) 0.7991(4) 0.0640(8) Uani 0.3040(17) 1 d PDU A 2
H10A H 0.0487 0.2771 0.7798 0.096 Uiso 0.3040(17) 1 calc PR A 2
H10B H 0.0467 0.4050 0.8016 0.096 Uiso 0.3040(17) 1 calc PR A 2
H10C H -0.0439 0.3484 0.7683 0.096 Uiso 0.3040(17) 1 calc PR A 2
C103 C -0.0863(5) 0.3979(6) 0.8980(4) 0.0624(7) Uani 0.3040(17) 1 d PU A 2
H10D H -0.1319 0.4153 0.8611 0.094 Uiso 0.3040(17) 1 calc PR A 2
H10E H -0.0489 0.4638 0.9081 0.094 Uiso 0.3040(17) 1 calc PR A 2
H10F H -0.1190 0.3746 0.9408 0.094 Uiso 0.3040(17) 1 calc PR A 2
C104 C -0.080(2) 0.2021(18) 0.8668(13) 0.0458(11) Uani 0.3040(17) 1 d PU A 2
H10G H -0.1006 0.1790 0.9138 0.069 Uiso 0.3040(17) 1 calc PR A 2
H10H H -0.0422 0.1433 0.8456 0.069 Uiso 0.3040(17) 1 calc PR A 2
H10I H -0.1344 0.2164 0.8370 0.069 Uiso 0.3040(17) 1 calc PR A 2
C111 C 0.1242(17) 0.1798(16) 0.9399(14) 0.0245(7) Uani 0.3040(17) 1 d PDU A 2
N112 N 0.1225(10) 0.1358(15) 1.0137(9) 0.0267(8) Uani 0.3040(17) 1 d PU A 2
C113 C 0.1826(10) 0.0534(11) 1.0177(8) 0.0317(8) Uani 0.3040(17) 1 d PU A 2
H113 H 0.1924 0.0098 1.0588 0.038 Uiso 0.3040(17) 1 calc PR A 2
C114 C 0.2262(9) 0.0393(9) 0.9592(6) 0.0308(6) Uani 0.3040(17) 1 d PU A 2
H114 H 0.2726 -0.0150 0.9503 0.037 Uiso 0.3040(17) 1 calc PR A 2
N115 N 0.1938(16) 0.1175(16) 0.9110(11) 0.0287(9) Uani 0.3040(17) 1 d PU A 2
C11 C 0.1329(7) 0.1621(6) 0.9444(6) 0.0245(7) Uani 0.6960(17) 1 d PDU A 1
N12 N 0.1387(4) 0.1212(5) 1.0078(4) 0.0267(8) Uani 0.6960(17) 1 d PU A 1
C13 C 0.1975(3) 0.0295(3) 1.0099(3) 0.0317(8) Uani 0.6960(17) 1 d PU A 1
H13 H 0.2122 -0.0146 1.0499 0.038 Uiso 0.6960(17) 1 calc PR A 1
C14 C 0.2294(3) 0.0162(3) 0.9435(2) 0.0308(6) Uani 0.6960(17) 1 d PU A 1
H14 H 0.2717 -0.0385 0.9273 0.037 Uiso 0.6960(17) 1 calc PR A 1
N15 N 0.1881(6) 0.0981(6) 0.9041(4) 0.0287(9) Uani 0.6960(17) 1 d PU A 1
C31 C 0.2173(5) 0.1411(6) 0.8326(4) 0.0470(15) Uani 0.6960(17) 1 d PU A 1
C32 C 0.13378(17) 0.2195(3) 0.81847(13) 0.0525(7) Uani 0.6960(17) 1 d PU A 1
H32A H 0.0846 0.1792 0.7924 0.063 Uiso 0.6960(17) 1 calc PR A 1
H32B H 0.1543 0.2827 0.7892 0.063 Uiso 0.6960(17) 1 calc PR A 1
C33 C 0.30692(17) 0.1941(3) 0.83686(15) 0.0543(7) Uani 0.6960(17) 1 d PU A 1
H33A H 0.3036 0.2562 0.8700 0.081 Uiso 0.6960(17) 1 calc PR A 1
H33B H 0.3248 0.2214 0.7901 0.081 Uiso 0.6960(17) 1 calc PR A 1
H33C H 0.3533 0.1406 0.8534 0.081 Uiso 0.6960(17) 1 calc PR A 1
C34 C 0.2151(2) 0.0383(3) 0.78221(16) 0.0683(9) Uani 0.6960(17) 1 d PU A 1
H34A H 0.2245 0.0628 0.7335 0.103 Uiso 0.6960(17) 1 calc PR A 1
H34B H 0.1547 0.0012 0.7862 0.103 Uiso 0.6960(17) 1 calc PR A 1
H34C H 0.2648 -0.0132 0.7954 0.103 Uiso 0.6960(17) 1 calc PR A 1
C131 C 0.2158(8) 0.1236(13) 0.8359(9) 0.036(3) Uani 0.3040(17) 1 d PDU A 2
C132 C 0.2437(4) 0.2554(4) 0.8240(3) 0.0401(12) Uani 0.3040(17) 1 d PDU A 2
H13A H 0.2710 0.2649 0.7771 0.060 Uiso 0.3040(17) 1 calc PR A 2
H13B H 0.2889 0.2780 0.8599 0.060 Uiso 0.3040(17) 1 calc PR A 2
H13C H 0.1876 0.3012 0.8280 0.060 Uiso 0.3040(17) 1 calc PR A 2
C133 C 0.1645(5) 0.0787(5) 0.7849(3) 0.0467(13) Uani 0.3040(17) 1 d PU A 2
H13D H 0.1614 -0.0016 0.7917 0.070 Uiso 0.3040(17) 1 calc PR A 2
H13E H 0.1928 0.0949 0.7391 0.070 Uiso 0.3040(17) 1 calc PR A 2
H13F H 0.1015 0.1098 0.7865 0.070 Uiso 0.3040(17) 1 calc PR A 2
C134 C 0.3252(4) 0.0762(5) 0.8318(3) 0.0455(13) Uani 0.3040(17) 1 d PDU A 2
H13G H 0.3250 -0.0045 0.8366 0.068 Uiso 0.3040(17) 1 calc PR A 2
H13H H 0.3619 0.1088 0.8701 0.068 Uiso 0.3040(17) 1 calc PR A 2
H13I H 0.3527 0.0967 0.7864 0.068 Uiso 0.3040(17) 1 calc PR A 2
C21 C 0.0943(2) 0.1649(3) 1.07530(16) 0.0351(6) Uani 0.6960(17) 1 d PU A 1
C22 C 0.1056(2) 0.2913(2) 1.07563(17) 0.0495(7) Uani 0.6960(17) 1 d PU A 1
H22A H 0.1719 0.3101 1.0777 0.074 Uiso 0.6960(17) 1 calc PR A 1
H22B H 0.0738 0.3222 1.1169 0.074 Uiso 0.6960(17) 1 calc PR A 1
H22C H 0.0784 0.3222 1.0325 0.074 Uiso 0.6960(17) 1 calc PR A 1
C23 C -0.00763(19) 0.1284(3) 1.07651(16) 0.0446(7) Uani 0.6960(17) 1 d PU A 1
H23A H -0.0393 0.1562 1.0343 0.067 Uiso 0.6960(17) 1 calc PR A 1
H23B H -0.0380 0.1582 1.1187 0.067 Uiso 0.6960(17) 1 calc PR A 1
H23C H -0.0109 0.0474 1.0773 0.067 Uiso 0.6960(17) 1 calc PR A 1
C24 C 0.14374(17) 0.1182(2) 1.14021(12) 0.0472(6) Uani 0.6960(17) 1 d PU A 1
H24A H 0.1329 0.0383 1.1430 0.071 Uiso 0.6960(17) 1 calc PR A 1
H24B H 0.1192 0.1539 1.1827 0.071 Uiso 0.6960(17) 1 calc PR A 1
H24C H 0.2107 0.1325 1.1365 0.071 Uiso 0.6960(17) 1 calc PR A 1
C121 C 0.0675(5) 0.2020(6) 1.0629(4) 0.0380(15) Uani 0.3040(17) 1 d PU A 2
C122 C 0.1340(5) 0.2683(7) 1.1043(4) 0.0535(17) Uani 0.3040(17) 1 d PU A 2
H12A H 0.1000 0.3143 1.1382 0.080 Uiso 0.3040(17) 1 calc PR A 2
H12B H 0.1700 0.3159 1.0726 0.080 Uiso 0.3040(17) 1 calc PR A 2
H12C H 0.1764 0.2189 1.1298 0.080 Uiso 0.3040(17) 1 calc PR A 2
C123 C 0.0101(6) 0.1221(7) 1.1070(4) 0.0523(18) Uani 0.3040(17) 1 d PU A 2
H12D H -0.0251 0.0729 1.0758 0.078 Uiso 0.3040(17) 1 calc PR A 2
H12E H -0.0331 0.1639 1.1368 0.078 Uiso 0.3040(17) 1 calc PR A 2
H12F H 0.0516 0.0780 1.1369 0.078 Uiso 0.3040(17) 1 calc PR A 2
C124 C 0.0059(4) 0.2756(5) 1.0135(3) 0.0402(12) Uani 0.3040(17) 1 d PU A 2
H12G H -0.0030 0.3494 1.0351 0.048 Uiso 0.3040(17) 1 calc PR A 2
H12H H -0.0561 0.2410 1.0076 0.048 Uiso 0.3040(17) 1 calc PR A 2






_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 C2 1.541(5) . ?
C1 C3 1.541(8) . ?
C1 C4 1.551(13) . ?
C1 B1 1.651(8) . ?
B1 C32 1.647(4) . ?
B1 C11 1.678(6) . ?
B1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C101 C104 1.49(3) . ?
C101 C103 1.52(2) . ?
C101 C102 1.527(14) . ?
C101 B101 1.662(18) . ?
B101 C111 1.638(13) . ?
B101 C124 1.669(8) . ?
B101 H101 1.0000 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C111 N115 1.37(3) . ?
C111 N112 1.50(3) . ?
N112 C113 1.320(13) . ?
N112 C121 1.461(13) . ?
C113 C114 1.286(15) . ?
C113 H113 0.9500 . ?
C114 N115 1.40(3) . ?
C114 H114 0.9500 . ?
N115 C131 1.46(3) . ?
C11 N12 1.304(12) . ?
C11 N15 1.346(11) . ?
N12 C13 1.394(5) . ?
N12 C21 1.523(5) . ?
C13 C14 1.350(6) . ?
C13 H13 0.9500 . ?
C14 N15 1.375(11) . ?
C14 H14 0.9500 . ?
N15 C31 1.511(12) . ?
C31 C33 1.440(8) . ?
C31 C32 1.552(8) . ?
C31 C34 1.567(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C131 C133 1.331(16) . ?
C131 C132 1.659(16) . ?
C131 C134 1.674(12) . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C21 C24 1.529(4) . ?
C21 C23 1.530(4) . ?
C21 C22 1.536(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C121 C122 1.475(11) . ?
C121 C123 1.520(11) . ?
C121 C124 1.566(9) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9900 . ?
C124 H12H 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










































































































































C2 C1 C3 104.7(5) . . ?
C2 C1 C4 107.2(5) . . ?
C3 C1 C4 108.6(6) . . ?
C2 C1 B1 107.8(4) . . ?
C3 C1 B1 115.3(5) . . ?
C4 C1 B1 112.8(6) . . ?
C32 B1 C1 110.9(3) . . ?
C32 B1 C11 96.8(4) . . ?
C1 B1 C11 122.3(4) . . ?
C32 B1 H1 108.6 . . ?
C1 B1 H1 108.6 . . ?
C11 B1 H1 108.6 . . ?
C104 C101 C103 108.3(17) . . ?
C104 C101 C102 108.1(15) . . ?
C103 C101 C102 106.8(10) . . ?
C104 C101 B101 109.7(13) . . ?
C103 C101 B101 106.1(11) . . ?
C102 C101 B101 117.5(13) . . ?
C111 B101 C101 122.8(13) . . ?
C111 B101 C124 97.5(10) . . ?
C101 B101 C124 109.7(7) . . ?
C111 B101 H101 108.6 . . ?
C101 B101 H101 108.6 . . ?
C124 B101 H101 108.6 . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C101 C104 H10G 109.5 . . ?
C101 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C101 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N115 C111 N112 101.1(14) . . ?
N115 C111 B101 148(2) . . ?
N112 C111 B101 109.3(16) . . ?
C113 N112 C121 136.9(16) . . ?
C113 N112 C111 108.1(13) . . ?
C121 N112 C111 114.2(14) . . ?
C114 C113 N112 111.6(13) . . ?
C114 C113 H113 124.2 . . ?
N112 C113 H113 124.2 . . ?
C113 C114 N115 108.3(13) . . ?
C113 C114 H114 125.9 . . ?
N115 C114 H114 125.9 . . ?
C111 N115 C114 110.7(18) . . ?
C111 N115 C131 122(2) . . ?
C114 N115 C131 126.9(17) . . ?
N12 C11 N15 105.5(5) . . ?
N12 C11 B1 146.2(7) . . ?
N15 C11 B1 108.0(8) . . ?
C11 N12 C13 111.5(5) . . ?
C11 N12 C21 128.1(5) . . ?
C13 N12 C21 120.3(5) . . ?
C14 C13 N12 105.9(4) . . ?
C14 C13 H13 127.1 . . ?
N12 C13 H13 127.1 . . ?
C13 C14 N15 106.0(4) . . ?
C13 C14 H14 127.0 . . ?
N15 C14 H14 127.0 . . ?
C11 N15 C14 111.1(7) . . ?
C11 N15 C31 118.4(7) . . ?
C14 N15 C31 128.0(7) . . ?
C33 C31 N15 110.5(5) . . ?
C33 C31 C32 115.4(5) . . ?
N15 C31 C32 98.6(5) . . ?
C33 C31 C34 113.8(5) . . ?
N15 C31 C34 105.6(5) . . ?
C32 C31 C34 111.3(5) . . ?
C31 C32 B1 109.7(3) . . ?
C31 C32 H32A 109.7 . . ?
B1 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
B1 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C133 C131 N115 124.6(13) . . ?
C133 C131 C132 115.2(11) . . ?
N115 C131 C132 103.5(12) . . ?
C133 C131 C134 110.3(11) . . ?
N115 C131 C134 103.4(12) . . ?
C132 C131 C134 95.5(7) . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C134 H13G 109.5 . . ?
C131 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C131 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N12 C21 C24 110.7(3) . . ?
N12 C21 C23 108.2(3) . . ?
C24 C21 C23 109.0(3) . . ?
N12 C21 C22 107.7(4) . . ?
C24 C21 C22 108.3(2) . . ?
C23 C21 C22 112.8(3) . . ?
N112 C121 C122 106.7(9) . . ?
N112 C121 C123 107.3(10) . . ?
C122 C121 C123 113.8(7) . . ?
N112 C121 C124 103.6(9) . . ?
C122 C121 C124 112.1(6) . . ?
C123 C121 C124 112.5(6) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 B101 109.8(4) . . ?
C121 C124 H12G 109.7 . . ?
B101 C124 H12G 109.7 . . ?
C121 C124 H12H 109.7 . . ?
B101 C124 H12H 109.7 . . ?
H12G C124 H12H 108.2 . . ?



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
















































































C2 C1 B1 C32 -50.6(5) . . . . ?
C3 C1 B1 C32 -167.1(3) . . . . ?
C4 C1 B1 C32 67.5(5) . . . . ?
C2 C1 B1 C11 -163.6(5) . . . . ?
C3 C1 B1 C11 79.9(7) . . . . ?
C4 C1 B1 C11 -45.5(7) . . . . ?
C104 C101 B101 C111 48(2) . . . . ?
C103 C101 B101 C111 164.7(13) . . . . ?
C102 C101 B101 C111 -76.0(19) . . . . ?
C104 C101 B101 C124 -65.3(16) . . . . ?
C103 C101 B101 C124 51.4(12) . . . . ?
C102 C101 B101 C124 170.7(11) . . . . ?
C101 B101 C111 N115 66(5) . . . . ?
C124 B101 C111 N115 -174(4) . . . . ?
C101 B101 C111 N112 -130.4(16) . . . . ?
C124 B101 C111 N112 -11.1(18) . . . . ?
N115 C111 N112 C113 -4(2) . . . . ?
B101 C111 N112 C113 -175.1(16) . . . . ?
N115 C111 N112 C121 168.0(16) . . . . ?
B101 C111 N112 C121 -3(2) . . . . ?
C121 N112 C113 C114 -166.6(17) . . . . ?
C111 N112 C113 C114 3(2) . . . . ?
N112 C113 C114 N115 -0.2(19) . . . . ?
N112 C111 N115 C114 4(2) . . . . ?
B101 C111 N115 C114 168(4) . . . . ?
N112 C111 N115 C131 174.1(16) . . . . ?
B101 C111 N115 C131 -22(5) . . . . ?
C113 C114 N115 C111 -3(2) . . . . ?
C113 C114 N115 C131 -172.2(16) . . . . ?
C32 B1 C11 N12 180.0(15) . . . . ?
C1 B1 C11 N12 -60.1(18) . . . . ?
C32 B1 C11 N15 6.8(8) . . . . ?
C1 B1 C11 N15 126.7(7) . . . . ?
N15 C11 N12 C13 -0.2(11) . . . . ?
B1 C11 N12 C13 -173.5(13) . . . . ?
N15 C11 N12 C21 176.5(6) . . . . ?
B1 C11 N12 C21 3(2) . . . . ?
C11 N12 C13 C14 0.7(9) . . . . ?
C21 N12 C13 C14 -176.3(5) . . . . ?
N12 C13 C14 N15 -0.9(6) . . . . ?
N12 C11 N15 C14 -0.4(10) . . . . ?
B1 C11 N15 C14 175.7(5) . . . . ?
N12 C11 N15 C31 -163.6(7) . . . . ?
B1 C11 N15 C31 12.4(10) . . . . ?
C13 C14 N15 C11 0.8(8) . . . . ?
C13 C14 N15 C31 162.1(6) . . . . ?
C11 N15 C31 C33 95.1(9) . . . . ?
C14 N15 C31 C33 -65.0(7) . . . . ?
C11 N15 C31 C32 -26.3(9) . . . . ?
C14 N15 C31 C32 173.7(5) . . . . ?
C11 N15 C31 C34 -141.4(7) . . . . ?
C14 N15 C31 C34 58.6(8) . . . . ?
C33 C31 C32 B1 -88.9(5) . . . . ?
N15 C31 C32 B1 28.8(5) . . . . ?
C34 C31 C32 B1 139.4(4) . . . . ?
C1 B1 C32 C31 -151.0(4) . . . . ?
C11 B1 C32 C31 -22.6(5) . . . . ?
C111 N115 C131 C133 -75(2) . . . . ?
C114 N115 C131 C133 94(2) . . . . ?
C111 N115 C131 C132 60(2) . . . . ?
C114 N115 C131 C132 -131.9(15) . . . . ?
C111 N115 C131 C134 158.6(18) . . . . ?
C114 N115 C131 C134 -33(2) . . . . ?
C11 N12 C21 C24 -160.6(8) . . . . ?
C13 N12 C21 C24 15.8(7) . . . . ?
C11 N12 C21 C23 79.9(9) . . . . ?
C13 N12 C21 C23 -103.6(6) . . . . ?
C11 N12 C21 C22 -42.3(9) . . . . ?
C13 N12 C21 C22 134.1(6) . . . . ?
C113 N112 C121 C122 67(2) . . . . ?
C111 N112 C121 C122 -101.6(17) . . . . ?
C113 N112 C121 C123 -55(2) . . . . ?
C111 N112 C121 C123 136.1(16) . . . . ?
C113 N112 C121 C124 -174(2) . . . . ?
C111 N112 C121 C124 16.9(18) . . . . ?
N112 C121 C124 B101 -24.2(10) . . . . ?
C122 C121 C124 B101 90.5(6) . . . . ?
C123 C121 C124 B101 -139.7(6) . . . . ?
C111 B101 C124 C121 21.3(11) . . . . ?
C101 B101 C124 C121 150.2(9) . . . . ?



_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.00

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.329

_refine_diff_density_min         -0.312

_refine_diff_density_rms         0.033



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_database_code_depnum_ccdc_archive 'CCDC 976337'
