# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1055252'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Cl2 Mn2 N4 O12'
_chemical_formula_weight         953.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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   'P 21/n'

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

_cell_length_a                   8.4752(11)
_cell_length_b                   19.475(3)
_cell_length_c                   12.1122(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.477(2)
_cell_angle_gamma                90.00
_cell_volume                     1995.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3519
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      25.05

_exptl_crystal_description       FLAT
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7994
_exptl_absorpt_correction_T_max  0.9062
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13719
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3519
_reflns_number_gt                2691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_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)+(0.1000P)²+0.4657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3519
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1121
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.854
_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
Mn1 Mn 0.46567(5) 0.02470(2) 0.62378(3) 0.03220(18) Uani 1 1 d . . .
Cl1 Cl 0.18092(9) 0.12195(4) 0.75380(6) 0.0415(2) Uani 1 1 d . . .
C5 C 0.2429(3) 0.06620(14) 0.4504(2) 0.0324(6) Uani 1 1 d . . .
C15 C 0.6063(3) -0.07166(15) 0.8326(2) 0.0361(7) Uani 1 1 d . . .
C12 C 0.6773(3) -0.00378(15) 0.8237(2) 0.0341(6) Uani 1 1 d . . .
C20 C 0.4842(3) -0.09732(14) 0.7588(2) 0.0329(6) Uani 1 1 d . . .
C7 C 0.4399(3) 0.15829(14) 0.5071(2) 0.0341(6) Uani 1 1 d . . .
C6 C 0.2874(3) 0.13561(15) 0.4564(2) 0.0351(7) Uani 1 1 d . . .
C4 C 0.0979(3) 0.04703(16) 0.3999(2) 0.0384(7) Uani 1 1 d . . .
H4 H 0.0713 0.0008 0.3940 0.046 Uiso 1 1 calc R . .
C19 C 0.4205(3) -0.16153(15) 0.7773(2) 0.0380(7) Uani 1 1 d . . .
H19 H 0.3398 -0.1779 0.7289 0.046 Uiso 1 1 calc R . .
C16 C 0.6566(4) -0.11469(17) 0.9221(3) 0.0501(9) Uani 1 1 d . . .
H16 H 0.7374 -0.0995 0.9716 0.060 Uiso 1 1 calc R . .
C1 C 0.1780(4) 0.18395(16) 0.4119(2) 0.0437(7) Uani 1 1 d . . .
H1 H 0.2046 0.2303 0.4141 0.052 Uiso 1 1 calc R . .
C8 C 0.5017(4) 0.22833(14) 0.4777(2) 0.0422(7) Uani 1 1 d . . .
H8A H 0.4553 0.2418 0.4058 0.051 Uiso 1 1 calc R . .
H8B H 0.6154 0.2258 0.4727 0.051 Uiso 1 1 calc R . .
C18 C 0.4737(4) -0.20165(16) 0.8655(3) 0.0466(8) Uani 1 1 d . . .
H18 H 0.4304 -0.2449 0.8757 0.056 Uiso 1 1 calc R . .
C13 C 0.8073(4) 0.01617(16) 0.9076(3) 0.0456(8) Uani 1 1 d . . .
H13A H 0.8753 0.0498 0.8754 0.055 Uiso 1 1 calc R . .
H13B H 0.8708 -0.0239 0.9273 0.055 Uiso 1 1 calc R . .
C3 C -0.0070(4) 0.09640(18) 0.3584(3) 0.0497(8) Uani 1 1 d . . .
H3 H -0.1048 0.0835 0.3260 0.060 Uiso 1 1 calc R . .
C2 C 0.0338(4) 0.16475(18) 0.3653(3) 0.0517(9) Uani 1 1 d . . .
H2 H -0.0371 0.1980 0.3382 0.062 Uiso 1 1 calc R . .
C10 C 0.6755(4) 0.13758(15) 0.6278(3) 0.0442(8) Uani 1 1 d . . .
H10A H 0.6892 0.1870 0.6268 0.053 Uiso 1 1 calc R . .
H10B H 0.7585 0.1167 0.5874 0.053 Uiso 1 1 calc R . .
C11 C 0.6829(4) 0.11159(15) 0.7457(2) 0.0444(8) Uani 1 1 d . . .
H11A H 0.7909 0.1138 0.7769 0.053 Uiso 1 1 calc R . .
H11B H 0.6180 0.1403 0.7901 0.053 Uiso 1 1 calc R . .
C17 C 0.5915(4) -0.17727(17) 0.9386(3) 0.0550(9) Uani 1 1 d . . .
H17 H 0.6265 -0.2037 0.9992 0.066 Uiso 1 1 calc R . .
C9 C 0.4635(4) 0.28293(16) 0.5633(3) 0.0574(9) Uani 1 1 d . . .
H9A H 0.3512 0.2850 0.5695 0.086 Uiso 1 1 calc R . .
H9B H 0.5012 0.3268 0.5402 0.086 Uiso 1 1 calc R . .
H9C H 0.5142 0.2711 0.6338 0.086 Uiso 1 1 calc R . .
C14 C 0.7416(5) 0.0459(2) 1.0109(3) 0.0660(11) Uani 1 1 d . . .
H14A H 0.6787 0.0856 0.9916 0.099 Uiso 1 1 calc R . .
H14B H 0.8273 0.0589 1.0622 0.099 Uiso 1 1 calc R . .
H14C H 0.6773 0.0122 1.0444 0.099 Uiso 1 1 calc R . .
O1 O 0.3405(2) 0.01511(9) 0.48970(15) 0.0332(5) Uani 1 1 d . . .
O2 O 0.4251(2) -0.06307(10) 0.67060(15) 0.0365(5) Uani 1 1 d . . .
O5 O 0.1110(3) 0.11510(14) 0.85645(19) 0.0667(7) Uani 1 1 d . . .
O3 O 0.2696(3) 0.06076(12) 0.7336(2) 0.0681(7) Uani 1 1 d . . .
O6 O 0.0590(3) 0.12843(14) 0.6683(2) 0.0673(7) Uani 1 1 d . . .
O4 O 0.2831(3) 0.17990(13) 0.7546(2) 0.0701(7) Uani 1 1 d . . .
N1 N 0.5197(3) 0.11886(11) 0.57707(19) 0.0344(6) Uani 1 1 d . . .
N2 N 0.6258(3) 0.04010(12) 0.74779(19) 0.0340(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.8400(19) . ?
Mn1 O1 1.8944(18) . ?
Mn1 N1 1.981(2) . ?
Mn1 N2 1.985(2) . ?
Mn1 O3 2.300(2) . ?
Mn1 O1 2.337(2) 3_656 ?
Mn1 Mn1 3.2353(9) 3_656 ?
Cl1 O5 1.416(2) . ?
Cl1 O6 1.423(2) . ?
Cl1 O4 1.422(2) . ?
Cl1 O3 1.438(2) . ?
C5 O1 1.361(3) . ?
C5 C4 1.390(4) . ?
C5 C6 1.404(4) . ?
C15 C20 1.417(4) . ?
C15 C16 1.415(4) . ?
C15 C12 1.459(4) . ?
C12 N2 1.310(4) . ?
C12 C13 1.505(4) . ?
C20 O2 1.331(3) . ?
C20 C19 1.386(4) . ?
C7 N1 1.302(3) . ?
C7 C6 1.465(4) . ?
C7 C8 1.512(4) . ?
C6 C1 1.406(4) . ?
C4 C3 1.384(4) . ?
C4 H4 0.9300 . ?
C19 C18 1.377(4) . ?
C19 H19 0.9300 . ?
C16 C17 1.358(5) . ?
C16 H16 0.9300 . ?
C1 C2 1.367(4) . ?
C1 H1 0.9300 . ?
C8 C9 1.533(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C18 C17 1.378(5) . ?
C18 H18 0.9300 . ?
C13 C14 1.515(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 C2 1.377(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C10 N1 1.468(4) . ?
C10 C11 1.513(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.475(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C17 H17 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
O1 Mn1 2.337(2) 3_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mn1 O1 93.85(8) . . ?
O2 Mn1 N1 177.22(9) . . ?
O1 Mn1 N1 88.49(8) . . ?
O2 Mn1 N2 92.24(9) . . ?
O1 Mn1 N2 170.12(9) . . ?
N1 Mn1 N2 85.24(9) . . ?
O2 Mn1 O3 87.16(9) . . ?
O1 Mn1 O3 97.99(10) . . ?
N1 Mn1 O3 94.02(9) . . ?
N2 Mn1 O3 90.06(10) . . ?
O2 Mn1 O1 91.38(8) . 3_656 ?
O1 Mn1 O1 80.80(8) . 3_656 ?
N1 Mn1 O1 87.49(8) . 3_656 ?
N2 Mn1 O1 91.29(8) . 3_656 ?
O3 Mn1 O1 178.05(8) . 3_656 ?
O2 Mn1 Mn1 93.26(6) . 3_656 ?
O1 Mn1 Mn1 45.49(6) . 3_656 ?
N1 Mn1 Mn1 87.30(7) . 3_656 ?
N2 Mn1 Mn1 126.38(7) . 3_656 ?
O3 Mn1 Mn1 143.46(8) . 3_656 ?
O1 Mn1 Mn1 35.31(5) 3_656 3_656 ?
O5 Cl1 O6 108.86(16) . . ?
O5 Cl1 O4 110.87(16) . . ?
O6 Cl1 O4 110.44(16) . . ?
O5 Cl1 O3 108.81(16) . . ?
O6 Cl1 O3 108.25(17) . . ?
O4 Cl1 O3 109.55(16) . . ?
O1 C5 C4 117.4(3) . . ?
O1 C5 C6 122.0(2) . . ?
C4 C5 C6 120.6(3) . . ?
C20 C15 C16 116.7(3) . . ?
C20 C15 C12 124.1(3) . . ?
C16 C15 C12 119.2(3) . . ?
N2 C12 C15 121.5(3) . . ?
N2 C12 C13 120.3(3) . . ?
C15 C12 C13 118.1(3) . . ?
O2 C20 C19 116.8(2) . . ?
O2 C20 C15 123.7(3) . . ?
C19 C20 C15 119.5(3) . . ?
N1 C7 C6 120.3(3) . . ?
N1 C7 C8 120.8(3) . . ?
C6 C7 C8 118.9(2) . . ?
C5 C6 C1 117.1(3) . . ?
C5 C6 C7 122.6(2) . . ?
C1 C6 C7 120.2(3) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C2 C1 C6 121.8(3) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C7 C8 C9 112.1(3) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C12 C13 C14 111.5(3) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
N1 C10 C11 107.3(2) . . ?
N1 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N1 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N2 C11 C10 109.7(2) . . ?
N2 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 O1 Mn1 121.63(16) . . ?
C5 O1 Mn1 118.08(15) . 3_656 ?
Mn1 O1 Mn1 99.20(8) . 3_656 ?
C20 O2 Mn1 130.12(18) . . ?
Cl1 O3 Mn1 139.02(15) . . ?
C7 N1 C10 123.0(2) . . ?
C7 N1 Mn1 127.7(2) . . ?
C10 N1 Mn1 109.14(17) . . ?
C12 N2 C11 122.1(2) . . ?
C12 N2 Mn1 128.0(2) . . ?
C11 N2 Mn1 109.86(17) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.054
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1055253'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H44 Mn2 N6 O4 S2'
_chemical_formula_weight         870.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   8.4538(18)
_cell_length_b                   20.424(4)
_cell_length_c                   11.755(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.050(2)
_cell_angle_gamma                90.00
_cell_volume                     2026.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3531
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      25.18

_exptl_crystal_description       RECTANGULAR
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8237
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9227
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.18
_reflns_number_total             3531
_reflns_number_gt                2263
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_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)+(0.0887P)²+0.7969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3531
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_restrained_S_all      0.964
_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 -0.04393(7) 0.02090(3) 0.63155(5) 0.0437(2) Uani 1 1 d . . .
S1 S -0.41109(19) 0.16064(8) 0.80224(15) 0.0929(5) Uani 1 1 d . . .
O2 O -0.0635(3) -0.06588(13) 0.6740(2) 0.0484(7) Uani 1 1 d . . .
O1 O 0.1640(3) -0.01144(13) 0.5097(2) 0.0449(7) Uani 1 1 d . . .
N2 N 0.1205(4) 0.03700(18) 0.7564(3) 0.0498(9) Uani 1 1 d . . .
N1 N 0.0061(4) 0.11125(17) 0.5833(3) 0.0480(9) Uani 1 1 d . . .
C16 C 0.4869(6) -0.1506(3) 0.6266(4) 0.0683(14) Uani 1 1 d . . .
H16 H 0.5618 -0.1815 0.6517 0.082 Uiso 1 1 calc R . .
C1 C 0.0003(5) -0.0976(2) 0.7633(3) 0.0450(10) Uani 1 1 d . . .
C2 C 0.1201(5) -0.0711(2) 0.8401(3) 0.0467(10) Uani 1 1 d . . .
C3 C 0.1745(6) -0.1115(3) 0.9319(4) 0.0649(13) Uani 1 1 d . . .
H3 H 0.2508 -0.0951 0.9841 0.078 Uiso 1 1 calc R . .
C4 C 0.1203(6) -0.1729(3) 0.9468(4) 0.0725(15) Uani 1 1 d . . .
H4 H 0.1586 -0.1979 1.0084 0.087 Uiso 1 1 calc R . .
C5 C 0.0079(6) -0.1981(2) 0.8700(4) 0.0627(13) Uani 1 1 d . . .
H5 H -0.0278 -0.2407 0.8789 0.075 Uiso 1 1 calc R . .
C6 C -0.0521(5) -0.1613(2) 0.7806(3) 0.0514(11) Uani 1 1 d . . .
H6 H -0.1292 -0.1791 0.7304 0.062 Uiso 1 1 calc R . .
C7 C 0.1817(5) -0.0044(2) 0.8302(3) 0.0485(11) Uani 1 1 d . . .
C8 C 0.1690(6) 0.1061(2) 0.7556(4) 0.0643(14) Uani 1 1 d . . .
H8A H 0.2758 0.1105 0.7891 0.077 Uiso 1 1 calc R . .
H8B H 0.0987 0.1319 0.8005 0.077 Uiso 1 1 calc R . .
C9 C 0.1625(5) 0.1307(2) 0.6348(4) 0.0608(13) Uani 1 1 d . . .
H9A H 0.1739 0.1780 0.6335 0.073 Uiso 1 1 calc R . .
H9B H 0.2468 0.1114 0.5932 0.073 Uiso 1 1 calc R . .
C10 C -0.0782(5) 0.1493(2) 0.5173(3) 0.0450(10) Uani 1 1 d . . .
C14 C 0.2308(5) -0.1254(2) 0.5344(3) 0.0452(10) Uani 1 1 d . . .
C13 C 0.2646(5) -0.0585(2) 0.5467(3) 0.0433(10) Uani 1 1 d . . .
C21 C -0.3158(5) 0.1047(2) 0.7576(3) 0.0494(12) Uani 1 1 d . . .
C19 C 0.3143(5) 0.0173(2) 0.9138(4) 0.0552(12) Uani 1 1 d . . .
H19A H 0.3812 0.0484 0.8767 0.066 Uiso 1 1 calc R . .
H19B H 0.3788 -0.0203 0.9359 0.066 Uiso 1 1 calc R . .
C20 C 0.2521(6) 0.0487(3) 1.0201(4) 0.0784(16) Uani 1 1 d . . .
H20A H 0.1872 0.0857 0.9986 0.118 Uiso 1 1 calc R . .
H20B H 0.3397 0.0628 1.0694 0.118 Uiso 1 1 calc R . .
H20C H 0.1902 0.0173 1.0593 0.118 Uiso 1 1 calc R . .
C15 C 0.3455(5) -0.1708(2) 0.5756(4) 0.0596(12) Uani 1 1 d . . .
H15 H 0.3249 -0.2154 0.5682 0.072 Uiso 1 1 calc R . .
C24 C 0.5185(5) -0.0851(3) 0.6408(4) 0.0624(13) Uani 1 1 d . . .
H24 H 0.6142 -0.0716 0.6760 0.075 Uiso 1 1 calc R . .
C18 C 0.4087(5) -0.0395(2) 0.6031(3) 0.0508(11) Uani 1 1 d . . .
H18 H 0.4297 0.0047 0.6149 0.061 Uiso 1 1 calc R . .
C11 C -0.0254(5) 0.2177(2) 0.4914(4) 0.0554(12) Uani 1 1 d . . .
H11A H -0.0784 0.2321 0.4205 0.067 Uiso 1 1 calc R . .
H11B H 0.0876 0.2175 0.4809 0.067 Uiso 1 1 calc R . .
C12 C -0.0606(7) 0.2669(3) 0.5859(5) 0.0865(17) Uani 1 1 d . . .
H12A H -0.1721 0.2667 0.5979 0.130 Uiso 1 1 calc R . .
H12B H -0.0290 0.3100 0.5636 0.130 Uiso 1 1 calc R . .
H12C H -0.0028 0.2546 0.6551 0.130 Uiso 1 1 calc R . .
N3 N -0.2389(5) 0.0577(2) 0.7279(3) 0.0640(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.851(3) . ?
Mn1 O1 1.909(3) 3_556 ?
Mn1 N1 1.983(3) . ?
Mn1 N2 1.994(3) . ?
Mn1 N3 2.182(4) . ?
S1 C21 1.509(5) . ?
O2 C1 1.324(4) . ?
O1 C13 1.341(5) . ?
O1 Mn1 1.909(3) 3_556 ?
N2 C7 1.298(5) . ?
N2 C8 1.471(5) . ?
N1 C10 1.286(5) . ?
N1 C9 1.479(5) . ?
C16 C15 1.373(6) . ?
C16 C24 1.373(6) . ?
C16 H16 0.9300 . ?
C1 C6 1.393(6) . ?
C1 C2 1.427(6) . ?
C2 C3 1.415(6) . ?
C2 C7 1.467(6) . ?
C3 C4 1.349(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C19 1.517(6) . ?
C8 C9 1.505(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.479(6) 3_556 ?
C10 C11 1.504(5) . ?
C14 C13 1.402(6) . ?
C14 C15 1.409(6) . ?
C14 C10 1.479(6) 3_556 ?
C13 C18 1.410(6) . ?
C21 N3 1.220(6) . ?
C19 C20 1.522(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C15 H15 0.9300 . ?
C24 C18 1.371(6) . ?
C24 H24 0.9300 . ?
C18 H18 0.9300 . ?
C11 C12 1.538(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
O2 Mn1 O1 94.95(11) . 3_556 ?
O2 Mn1 N1 172.61(13) . . ?
O1 Mn1 N1 87.53(13) 3_556 . ?
O2 Mn1 N2 91.63(13) . . ?
O1 Mn1 N2 166.94(13) 3_556 . ?
N1 Mn1 N2 84.61(14) . . ?
O2 Mn1 N3 96.26(14) . . ?
O1 Mn1 N3 96.03(14) 3_556 . ?
N1 Mn1 N3 90.38(15) . . ?
N2 Mn1 N3 94.44(15) . . ?
C1 O2 Mn1 130.0(3) . . ?
C13 O1 Mn1 120.6(2) . 3_556 ?
C7 N2 C8 121.8(4) . . ?
C7 N2 Mn1 128.5(3) . . ?
C8 N2 Mn1 109.7(3) . . ?
C10 N1 C9 122.6(4) . . ?
C10 N1 Mn1 127.9(3) . . ?
C9 N1 Mn1 109.4(3) . . ?
C15 C16 C24 120.4(5) . . ?
C15 C16 H16 119.8 . . ?
C24 C16 H16 119.8 . . ?
O2 C1 C6 116.9(4) . . ?
O2 C1 C2 124.3(4) . . ?
C6 C1 C2 118.8(4) . . ?
C3 C2 C1 116.9(4) . . ?
C3 C2 C7 120.1(4) . . ?
C1 C2 C7 123.0(4) . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
N2 C7 C2 121.8(4) . . ?
N2 C7 C19 119.9(4) . . ?
C2 C7 C19 118.2(4) . . ?
N2 C8 C9 109.3(4) . . ?
N2 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N1 C9 C8 106.5(4) . . ?
N1 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
N1 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N1 C10 C14 119.5(4) . 3_556 ?
N1 C10 C11 121.5(4) . . ?
C14 C10 C11 119.0(4) 3_556 . ?
C13 C14 C15 118.3(4) . . ?
C13 C14 C10 122.1(4) . 3_556 ?
C15 C14 C10 119.6(4) . 3_556 ?
O1 C13 C14 122.9(4) . . ?
O1 C13 C18 118.2(4) . . ?
C14 C13 C18 118.9(4) . . ?
N3 C21 S1 176.1(4) . . ?
C7 C19 C20 112.3(4) . . ?
C7 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C7 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C18 C24 C16 119.9(5) . . ?
C18 C24 H24 120.0 . . ?
C16 C24 H24 120.0 . . ?
C24 C18 C13 121.2(5) . . ?
C24 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C10 C11 C12 112.9(4) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 N3 Mn1 148.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        25.18
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1055254'
_audit_update_record             
;
2015-05-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H50 Cl Mn2 N9 O8'
_chemical_formula_weight         1002.28

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'
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'
Cl Cl 0.1484 0.1585 '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           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4078(5)
_cell_length_b                   12.6281(5)
_cell_length_c                   17.3253(7)
_cell_angle_alpha                78.688(2)
_cell_angle_beta                 78.296(2)
_cell_angle_gamma                63.082(2)
_cell_volume                     2353.23(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8555
_cell_measurement_theta_min      1.2
_cell_measurement_theta_max      25.4

_exptl_crystal_description       RECTANGULAR
_exptl_crystal_colour            BROWN
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8585
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30683
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.37
_reflns_number_total             8555
_reflns_number_gt                6460
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8555
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1316
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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 1.05536(3) 0.38160(4) 0.06702(3) 0.02965(14) Uani 1 1 d . . .
Mn2 Mn 0.65630(4) 0.43955(4) 0.48938(2) 0.03279(15) Uani 1 1 d . . .
Cl1 Cl 0.56237(7) 0.97557(8) 0.17601(5) 0.0517(2) Uani 1 1 d . . .
O4 O 0.54481(18) 0.43590(17) 0.43067(12) 0.0362(5) Uani 1 1 d . . .
O3 O 0.65452(19) 0.57978(19) 0.43160(12) 0.0410(5) Uani 1 1 d . . .
N4 N 0.6458(2) 0.3010(2) 0.56265(14) 0.0339(6) Uani 1 1 d . . .
N3 N 0.7404(2) 0.4528(2) 0.57128(15) 0.0390(6) Uani 1 1 d . . .
C1 C 0.7074(2) 0.6462(3) 0.44134(18) 0.0355(7) Uani 1 1 d . . .
C16 C 0.5497(2) 0.3331(3) 0.41536(18) 0.0351(7) Uani 1 1 d . . .
C21 C 0.5810(3) 0.2286(3) 0.47087(18) 0.0379(7) Uani 1 1 d . . .
C14 C 0.6130(2) 0.2225(3) 0.54889(17) 0.0345(7) Uani 1 1 d . . .
C8 C 0.7695(3) 0.5376(3) 0.57616(19) 0.0416(7) Uani 1 1 d . . .
C17 C 0.5159(3) 0.3329(3) 0.34329(19) 0.0421(8) Uani 1 1 d . . .
H17 H 0.4961 0.4013 0.3067 0.050 Uiso 1 1 calc R . .
C2 C 0.7073(3) 0.7366(3) 0.38025(19) 0.0423(8) Uani 1 1 d . . .
H2 H 0.6731 0.7458 0.3349 0.051 Uiso 1 1 calc R . .
C9 C 0.8190(3) 0.5380(3) 0.6502(2) 0.0527(9) Uani 1 1 d . . .
H9A H 0.7969 0.6197 0.6578 0.063 Uiso 1 1 calc R . .
H9B H 0.7829 0.5025 0.6965 0.063 Uiso 1 1 calc R . .
C5 C 0.8084(3) 0.7136(3) 0.5132(2) 0.0529(9) Uani 1 1 d . . .
H5 H 0.8419 0.7073 0.5582 0.063 Uiso 1 1 calc R . .
C12 C 0.6728(3) 0.3021(3) 0.64077(19) 0.0489(9) Uani 1 1 d . . .
H12A H 0.7016 0.2219 0.6690 0.059 Uiso 1 1 calc R . .
H12B H 0.5994 0.3534 0.6716 0.059 Uiso 1 1 calc R . .
C4 C 0.8078(4) 0.8004(3) 0.4527(2) 0.0577(10) Uani 1 1 d . . .
H4 H 0.8416 0.8514 0.4563 0.069 Uiso 1 1 calc R . .
C18 C 0.5113(3) 0.2341(3) 0.3252(2) 0.0490(9) Uani 1 1 d . . .
H18 H 0.4888 0.2360 0.2767 0.059 Uiso 1 1 calc R . .
C15 C 0.6084(3) 0.1244(3) 0.6126(2) 0.0462(8) Uani 1 1 d . . .
H15A H 0.5492 0.0997 0.6031 0.055 Uiso 1 1 calc R . .
H15B H 0.5811 0.1552 0.6636 0.055 Uiso 1 1 calc R . .
C19 C 0.5398(3) 0.1324(3) 0.3787(2) 0.0550(9) Uani 1 1 d . . .
H19 H 0.5360 0.0656 0.3667 0.066 Uiso 1 1 calc R . .
C11 C 0.7679(4) 0.3467(3) 0.6312(2) 0.0570(10) Uani 1 1 d . . .
H11A H 0.7707 0.3673 0.6816 0.068 Uiso 1 1 calc R . .
H11B H 0.8471 0.2843 0.6148 0.068 Uiso 1 1 calc R . .
C3 C 0.7567(3) 0.8124(3) 0.3856(2) 0.0506(9) Uani 1 1 d . . .
H3 H 0.7558 0.8718 0.3441 0.061 Uiso 1 1 calc R . .
C20 C 0.5740(3) 0.1296(3) 0.4501(2) 0.0495(8) Uani 1 1 d . . .
H20 H 0.5931 0.0602 0.4857 0.059 Uiso 1 1 calc R . .
C7 C 0.7599(3) 0.6326(3) 0.51043(19) 0.0397(7) Uani 1 1 d . . .
C6 C 0.7318(4) 0.0159(3) 0.6158(3) 0.0676(11) Uani 1 1 d . . .
H6A H 0.7597 -0.0143 0.5652 0.101 Uiso 1 1 calc R . .
H6B H 0.7238 -0.0451 0.6561 0.101 Uiso 1 1 calc R . .
H6C H 0.7897 0.0390 0.6281 0.101 Uiso 1 1 calc R . .
O2 O 0.97092(16) 0.55057(17) 0.06861(12) 0.0326(5) Uani 1 1 d . . .
O1 O 0.91447(16) 0.36027(18) 0.07962(13) 0.0384(5) Uani 1 1 d . . .
N2 N 1.21157(19) 0.3974(2) 0.04425(14) 0.0305(5) Uani 1 1 d . . .
N1 N 1.16091(19) 0.2092(2) 0.05354(14) 0.0321(5) Uani 1 1 d . . .
C22 C 1.0095(3) 0.6080(3) 0.10686(17) 0.0334(7) Uani 1 1 d . . .
C27 C 1.1354(3) 0.5763(3) 0.10639(18) 0.0351(7) Uani 1 1 d . . .
C28 C 1.2326(2) 0.4779(3) 0.06533(17) 0.0328(7) Uani 1 1 d . . .
C34 C 0.9023(2) 0.2605(3) 0.08388(17) 0.0333(7) Uani 1 1 d . . .
C32 C 1.1286(3) 0.1219(3) 0.06828(18) 0.0347(7) Uani 1 1 d . . .
C31 C 1.2910(2) 0.1851(3) 0.0416(2) 0.0430(8) Uani 1 1 d . . .
H31A H 1.3380 0.1207 0.0088 0.052 Uiso 1 1 calc R . .
H31B H 1.3220 0.1610 0.0923 0.052 Uiso 1 1 calc R . .
C30 C 1.3031(3) 0.2974(3) 0.0015(2) 0.0407(7) Uani 1 1 d . . .
H30A H 1.3843 0.2890 0.0031 0.049 Uiso 1 1 calc R . .
H30B H 1.2896 0.3118 -0.0535 0.049 Uiso 1 1 calc R . .
C33 C 1.2242(3) -0.0058(3) 0.0774(2) 0.0489(9) Uani 1 1 d . . .
H33A H 1.1988 -0.0566 0.0576 0.059 Uiso 1 1 calc R . .
H33B H 1.3005 -0.0113 0.0462 0.059 Uiso 1 1 calc R . .
C35 C 0.9998(3) 0.1448(3) 0.08114(18) 0.0347(7) Uani 1 1 d . . .
C26 C 1.1645(3) 0.6452(3) 0.1455(2) 0.0440(8) Uani 1 1 d . . .
H26 H 1.2461 0.6274 0.1448 0.053 Uiso 1 1 calc R . .
C23 C 0.9214(3) 0.7044(3) 0.14572(19) 0.0395(7) Uani 1 1 d . . .
H23 H 0.8392 0.7258 0.1453 0.047 Uiso 1 1 calc R . .
C39 C 0.7826(3) 0.2734(3) 0.0923(2) 0.0484(9) Uani 1 1 d . . .
H39 H 0.7184 0.3493 0.0938 0.058 Uiso 1 1 calc R . .
C36 C 0.9688(3) 0.0485(3) 0.0884(2) 0.0451(8) Uani 1 1 d . . .
H36 H 1.0311 -0.0286 0.0875 0.054 Uiso 1 1 calc R . .
C24 C 0.9540(3) 0.7681(3) 0.1845(2) 0.0467(8) Uani 1 1 d . . .
H24 H 0.8940 0.8315 0.2105 0.056 Uiso 1 1 calc R . .
C37 C 0.8509(3) 0.0637(3) 0.0968(2) 0.0529(9) Uani 1 1 d . . .
H37 H 0.8339 -0.0020 0.1013 0.063 Uiso 1 1 calc R . .
C29 C 1.3605(3) 0.4692(3) 0.0518(2) 0.0484(9) Uani 1 1 d . . .
H29A H 1.3572 0.5479 0.0497 0.058 Uiso 1 1 calc R . .
H29B H 1.4022 0.4387 0.0016 0.058 Uiso 1 1 calc R . .
C25 C 1.0762(3) 0.7384(3) 0.1851(2) 0.0473(8) Uani 1 1 d . . .
H25 H 1.0982 0.7811 0.2120 0.057 Uiso 1 1 calc R . .
C38 C 0.7578(3) 0.1765(3) 0.0985(2) 0.0556(10) Uani 1 1 d . . .
H38 H 0.6775 0.1874 0.1038 0.067 Uiso 1 1 calc R . .
N5 N 1.0641(3) 0.3425(3) 0.19868(18) 0.0532(7) Uani 1 1 d . . .
N6 N 0.8274(3) 0.3264(3) 0.42001(18) 0.0560(8) Uani 1 1 d . . .
N10 N 1.0243(3) 0.2673(3) 0.33717(19) 0.0675(10) Uani 1 1 d . . .
C41 C 1.0401(3) 0.3097(3) 0.2632(2) 0.0432(8) Uani 1 1 d . . .
C40 C 0.9170(3) 0.3031(3) 0.3786(2) 0.0469(8) Uani 1 1 d . . .
O6 O 0.6564(3) 0.9658(4) 0.2155(2) 0.1099(13) Uani 1 1 d . . .
O5 O 0.4488(3) 1.0492(3) 0.2161(2) 0.0965(11) Uani 1 1 d . . .
C42 C 0.9563(4) 0.4681(4) 0.6414(3) 0.0709(12) Uani 1 1 d . . .
H42A H 0.9781 0.3871 0.6343 0.106 Uiso 1 1 calc R . .
H42B H 0.9860 0.4689 0.6882 0.106 Uiso 1 1 calc R . .
H42C H 0.9920 0.5042 0.5960 0.106 Uiso 1 1 calc R . .
C43 C 1.4299(3) 0.3860(4) 0.1191(3) 0.0694(12) Uani 1 1 d . . .
H43A H 1.3850 0.4131 0.1690 0.104 Uiso 1 1 calc R . .
H43B H 1.5085 0.3861 0.1130 0.104 Uiso 1 1 calc R . .
H43C H 1.4399 0.3064 0.1178 0.104 Uiso 1 1 calc R . .
O7 O 0.5749(3) 1.0318(4) 0.09766(19) 0.1041(12) Uani 1 1 d . . .
O8 O 0.5698(5) 0.8620(4) 0.1773(3) 0.1504(19) Uani 1 1 d . . .
N7 N 0.5028(5) 0.5949(4) 0.1659(3) 0.1027(15) Uani 1 1 d . . .
C44 C 0.5874(5) 0.5721(4) 0.1919(3) 0.0739(13) Uani 1 1 d . . .
C45 C 0.6956(5) 0.5410(6) 0.2266(3) 0.1023(18) Uani 1 1 d . . .
H45A H 0.6972 0.6125 0.2364 0.153 Uiso 1 1 calc R . .
H45B H 0.7664 0.4994 0.1908 0.153 Uiso 1 1 calc R . .
H45C H 0.6952 0.4905 0.2758 0.153 Uiso 1 1 calc R . .
C48 C 1.2429(4) -0.0486(4) 0.1634(3) 0.0758(13) Uani 1 1 d . . .
H48A H 1.2677 0.0019 0.1830 0.114 Uiso 1 1 calc R . .
H48B H 1.3049 -0.1294 0.1680 0.114 Uiso 1 1 calc R . .
H48C H 1.1680 -0.0456 0.1940 0.114 Uiso 1 1 calc R . .
C52 C 0.8395(4) 0.1183(4) 0.2957(3) 0.0894(15) Uani 1 1 d . . .
H52A H 0.8715 0.1666 0.2576 0.134 Uiso 1 1 calc R . .
H52B H 0.7915 0.1619 0.3397 0.134 Uiso 1 1 calc R . .
H52C H 0.7894 0.0983 0.2712 0.134 Uiso 1 1 calc R . .
C51 C 0.9363(4) 0.0128(4) 0.3230(3) 0.0760(13) Uani 1 1 d . . .
N8 N 1.0141(5) -0.0732(5) 0.3413(4) 0.146(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 1.8505(19) . ?
Mn1 O2 1.9076(19) . ?
Mn1 N2 1.990(2) . ?
Mn1 N1 2.000(2) . ?
Mn1 N5 2.251(3) . ?
Mn1 O2 2.373(2) 2_765 ?
Mn2 O3 1.848(2) . ?
Mn2 O4 1.8968(19) . ?
Mn2 N4 1.990(2) . ?
Mn2 N3 1.995(2) . ?
Mn2 N6 2.210(3) . ?
Cl1 O8 1.391(4) . ?
Cl1 O5 1.415(3) . ?
Cl1 O6 1.416(3) . ?
Cl1 O7 1.417(3) . ?
O4 C16 1.347(4) . ?
O3 C1 1.327(4) . ?
N4 C14 1.304(4) . ?
N4 C12 1.463(4) . ?
N3 C8 1.297(4) . ?
N3 C11 1.474(4) . ?
C1 C2 1.397(4) . ?
C1 C7 1.422(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.417(4) . ?
C21 C20 1.410(5) . ?
C21 C14 1.463(4) . ?
C14 C15 1.503(4) . ?
C8 C7 1.463(4) . ?
C8 C9 1.531(4) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C9 C42 1.514(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C5 C4 1.358(5) . ?
C5 C7 1.415(5) . ?
C5 H5 0.9300 . ?
C12 C11 1.490(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 C3 1.386(5) . ?
C4 H4 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C15 C6 1.527(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3 0.9300 . ?
C20 H20 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
O2 C22 1.351(3) . ?
O2 Mn1 2.373(2) 2_765 ?
O1 C34 1.321(3) . ?
N2 C28 1.288(4) . ?
N2 C30 1.470(4) . ?
N1 C32 1.300(4) . ?
N1 C31 1.478(3) . ?
C22 C23 1.396(4) . ?
C22 C27 1.425(4) . ?
C27 C26 1.401(4) . ?
C27 C28 1.465(4) . ?
C28 C29 1.513(4) . ?
C34 C39 1.399(4) . ?
C34 C35 1.416(4) . ?
C32 C35 1.467(4) . ?
C32 C33 1.509(4) . ?
C31 C30 1.509(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C33 C48 1.509(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 C36 1.409(4) . ?
C26 C25 1.379(5) . ?
C26 H26 0.9300 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9300 . ?
C39 C38 1.370(5) . ?
C39 H39 0.9300 . ?
C36 C37 1.367(4) . ?
C36 H36 0.9300 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9300 . ?
C37 C38 1.370(5) . ?
C37 H37 0.9300 . ?
C29 C43 1.519(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C25 H25 0.9300 . ?
C38 H38 0.9300 . ?
N5 C41 1.142(4) . ?
N6 C40 1.140(4) . ?
N10 C40 1.299(5) . ?
N10 C41 1.301(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
N7 C44 1.120(6) . ?
C44 C45 1.441(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C52 C51 1.406(7) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C51 N8 1.118(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O2 94.30(8) . . ?
O1 Mn1 N2 174.68(10) . . ?
O2 Mn1 N2 88.60(9) . . ?
O1 Mn1 N1 92.04(9) . . ?
O2 Mn1 N1 171.92(9) . . ?
N2 Mn1 N1 84.71(9) . . ?
O1 Mn1 N5 91.75(10) . . ?
O2 Mn1 N5 93.97(10) . . ?
N2 Mn1 N5 92.50(10) . . ?
N1 Mn1 N5 90.84(10) . . ?
O1 Mn1 O2 87.81(8) . 2_765 ?
O2 Mn1 O2 78.50(8) . 2_765 ?
N2 Mn1 O2 88.40(8) . 2_765 ?
N1 Mn1 O2 96.76(8) . 2_765 ?
N5 Mn1 O2 172.40(9) . 2_765 ?
O3 Mn2 O4 93.27(9) . . ?
O3 Mn2 N4 172.77(10) . . ?
O4 Mn2 N4 88.83(9) . . ?
O3 Mn2 N3 91.09(10) . . ?
O4 Mn2 N3 166.52(10) . . ?
N4 Mn2 N3 85.36(10) . . ?
O3 Mn2 N6 93.09(11) . . ?
O4 Mn2 N6 98.26(11) . . ?
N4 Mn2 N6 93.45(11) . . ?
N3 Mn2 N6 94.23(11) . . ?
O8 Cl1 O5 110.2(3) . . ?
O8 Cl1 O6 108.9(3) . . ?
O5 Cl1 O6 108.5(2) . . ?
O8 Cl1 O7 112.2(3) . . ?
O5 Cl1 O7 108.4(2) . . ?
O6 Cl1 O7 108.6(2) . . ?
C16 O4 Mn2 122.69(17) . . ?
C1 O3 Mn2 130.08(18) . . ?
C14 N4 C12 122.2(3) . . ?
C14 N4 Mn2 128.1(2) . . ?
C12 N4 Mn2 109.5(2) . . ?
C8 N3 C11 121.5(3) . . ?
C8 N3 Mn2 129.1(2) . . ?
C11 N3 Mn2 109.4(2) . . ?
O3 C1 C2 117.0(3) . . ?
O3 C1 C7 124.0(3) . . ?
C2 C1 C7 119.0(3) . . ?
O4 C16 C17 117.9(3) . . ?
O4 C16 C21 122.7(3) . . ?
C17 C16 C21 119.3(3) . . ?
C20 C21 C16 117.2(3) . . ?
C20 C21 C14 119.8(3) . . ?
C16 C21 C14 122.9(3) . . ?
N4 C14 C21 120.3(3) . . ?
N4 C14 C15 120.6(3) . . ?
C21 C14 C15 119.2(3) . . ?
N3 C8 C7 121.0(3) . . ?
N3 C8 C9 120.5(3) . . ?
C7 C8 C9 118.5(3) . . ?
C18 C17 C16 121.5(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C42 C9 C8 110.4(3) . . ?
C42 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C42 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C4 C5 C7 122.5(3) . . ?
C4 C5 H5 118.7 . . ?
C7 C5 H5 118.7 . . ?
N4 C12 C11 109.6(3) . . ?
N4 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
N4 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C15 C6 112.5(3) . . ?
C14 C15 H15A 109.1 . . ?
C6 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C6 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
N3 C11 C12 110.2(3) . . ?
N3 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N3 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C5 C7 C1 117.2(3) . . ?
C5 C7 C8 119.3(3) . . ?
C1 C7 C8 123.4(3) . . ?
C15 C6 H6A 109.5 . . ?
C15 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C15 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 O2 Mn1 120.97(16) . . ?
C22 O2 Mn1 118.06(16) . 2_765 ?
Mn1 O2 Mn1 101.50(8) . 2_765 ?
C34 O1 Mn1 129.16(17) . . ?
C28 N2 C30 124.7(2) . . ?
C28 N2 Mn1 126.87(19) . . ?
C30 N2 Mn1 108.37(17) . . ?
C32 N1 C31 120.8(2) . . ?
C32 N1 Mn1 127.55(19) . . ?
C31 N1 Mn1 110.29(18) . . ?
O2 C22 C23 117.9(2) . . ?
O2 C22 C27 122.5(3) . . ?
C23 C22 C27 119.6(3) . . ?
C26 C27 C22 117.5(3) . . ?
C26 C27 C28 120.0(3) . . ?
C22 C27 C28 122.5(3) . . ?
N2 C28 C27 121.3(2) . . ?
N2 C28 C29 120.4(3) . . ?
C27 C28 C29 118.3(3) . . ?
O1 C34 C39 115.9(3) . . ?
O1 C34 C35 125.1(2) . . ?
C39 C34 C35 119.1(3) . . ?
N1 C32 C35 121.3(3) . . ?
N1 C32 C33 119.9(3) . . ?
C35 C32 C33 118.7(3) . . ?
N1 C31 C30 108.8(2) . . ?
N1 C31 H31A 109.9 . . ?
C30 C31 H31A 109.9 . . ?
N1 C31 H31B 109.9 . . ?
C30 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N2 C30 C31 107.8(2) . . ?
N2 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
N2 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.5 . . ?
C48 C33 C32 110.6(3) . . ?
C48 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C48 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C36 C35 C34 117.0(3) . . ?
C36 C35 C32 119.5(3) . . ?
C34 C35 C32 123.5(3) . . ?
C25 C26 C27 122.1(3) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C38 C39 C34 121.5(3) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C37 C36 C35 122.7(3) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C36 C37 C38 119.5(3) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C28 C29 C43 109.5(3) . . ?
C28 C29 H29A 109.8 . . ?
C43 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C43 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C41 N5 Mn1 156.7(3) . . ?
C40 N6 Mn2 157.7(3) . . ?
C40 N10 C41 121.6(3) . . ?
N5 C41 N10 174.3(3) . . ?
N6 C40 N10 174.0(4) . . ?
C9 C42 H42A 109.5 . . ?
C9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C43 H43A 109.5 . . ?
C29 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C29 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C44 C45 178.8(6) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 C48 H48A 109.5 . . ?
C33 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C33 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C51 C52 176.6(7) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.064

