# 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_compound-1-CD10-9D
_database_code_depnum_ccdc_archive 'CCDC 1042762'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H24 Mn N6 Se7 Sn3'
_chemical_formula_sum            'C6 H24 Mn N6 Se7 Sn3'
_chemical_formula_weight         1144.04

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.2277(6)
_cell_length_b                   13.1904(5)
_cell_length_c                   15.9272(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.174(5)
_cell_angle_gamma                90
_cell_volume                     2528.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3962
_cell_measurement_theta_min      3.0760
_cell_measurement_theta_max      28.8230

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.005
_exptl_crystal_F_000             2060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    13.498
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10980
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.482
_diffrn_reflns_theta_max         29.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5752
_reflns_number_gt                4409
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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     
;
 w=1/[σ²(Fo²)+(0.0329P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5752
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Sn1 Sn 0.83733(4) 0.71385(3) 0.18631(3) 0.02477(13) Uani 1 1 d . . . . .
Sn2 Sn 0.92675(4) 0.93582(3) 0.07739(3) 0.02583(13) Uani 1 1 d . . . . .
Sn3 Sn 0.75832(4) 0.97380(3) 0.25183(3) 0.02613(13) Uani 1 1 d . . . . .
Se1 Se 0.96589(6) 0.87284(5) 0.24542(5) 0.02679(17) Uani 1 1 d . . . . .
Se2 Se 0.68230(6) 0.79655(5) 0.25358(5) 0.02993(19) Uani 1 1 d . . . . .
Se3 Se 0.85694(7) 0.75813(6) 0.03389(5) 0.0341(2) Uani 1 1 d . . . . .
Se4 Se 0.94390(6) 0.56633(6) 0.25949(5) 0.03122(19) Uani 1 1 d . . . . .
Se5 Se 0.67133(6) 0.57386(5) 0.11735(5) 0.02787(18) Uani 1 1 d . . . . .
Se6 Se 0.77488(7) 1.05069(6) 0.10983(5) 0.0357(2) Uani 1 1 d . . . . .
Se7 Se 1.12341(6) 0.99333(6) 0.08553(5) 0.03148(19) Uani 1 1 d . . . . .
Mn1 Mn 0.68198(10) 0.29911(9) -0.09481(8) 0.0357(3) Uani 1 1 d . . . . .
N1 N 0.5741(5) 0.3340(5) 0.0026(4) 0.0448(18) Uani 1 1 d . . . . .
H1A H 0.6156 0.3750 0.0478 0.054 Uiso 1 1 calc R U . . .
H1B H 0.5099 0.3728 -0.0241 0.054 Uiso 1 1 calc R U . . .
N2 N 0.5958(5) 0.1481(5) -0.0781(4) 0.0428(17) Uani 1 1 d . . . . .
H2A H 0.5647 0.1205 -0.1337 0.051 Uiso 1 1 calc R U . . .
H2B H 0.6496 0.1001 -0.0492 0.051 Uiso 1 1 calc R U . . .
N3 N 0.7519(6) 0.4616(5) -0.0808(5) 0.055(2) Uani 1 1 d . . . . .
H3A H 0.7472 0.4929 -0.1364 0.066 Uiso 1 1 calc R U . . .
H3B H 0.7099 0.5024 -0.0470 0.066 Uiso 1 1 calc R U . . .
N4 N 0.8379(5) 0.2811(5) 0.0051(4) 0.0376(16) Uani 1 1 d . . . . .
H4A H 0.8209 0.2430 0.0533 0.045 Uiso 1 1 calc R U . . .
H4B H 0.8936 0.2440 -0.0188 0.045 Uiso 1 1 calc R U . . .
N5 N 0.7802(6) 0.2438(6) -0.1947(5) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.8541 0.2731 -0.1833 0.078 Uiso 1 1 calc R U . . .
H5B H 0.7879 0.1706 -0.1907 0.078 Uiso 1 1 calc R U . . .
N6 N 0.5704(5) 0.3365(5) -0.2211(4) 0.0378(16) Uani 1 1 d . . . . .
H6A H 0.4932 0.3256 -0.2166 0.045 Uiso 1 1 calc R U . . .
H6B H 0.5797 0.4071 -0.2356 0.045 Uiso 1 1 calc R U . . .
C1 C 0.5369(8) 0.2414(7) 0.0389(6) 0.057(3) Uani 1 1 d . . . . .
H1C H 0.4732 0.2564 0.0654 0.069 Uiso 1 1 calc R U . . .
H1D H 0.5958 0.2157 0.0826 0.069 Uiso 1 1 calc R U . . .
C2 C 0.5063(7) 0.1632(7) -0.0279(6) 0.055(3) Uani 1 1 d . . . . .
H2C H 0.4916 0.0996 -0.0013 0.066 Uiso 1 1 calc R U . . .
H2D H 0.4388 0.1837 -0.0657 0.066 Uiso 1 1 calc R U . . .
C3 C 0.8692(6) 0.4540(7) -0.0379(6) 0.048(2) Uani 1 1 d . . . . .
H3C H 0.9146 0.4321 -0.0787 0.058 Uiso 1 1 calc R U . . .
H3D H 0.8954 0.5202 -0.0166 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8809(7) 0.3811(6) 0.0336(6) 0.046(2) Uani 1 1 d . . . . .
H4C H 0.9587 0.3752 0.0592 0.056 Uiso 1 1 calc R U . . .
H4D H 0.8409 0.4063 0.0767 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7258(8) 0.2712(9) -0.2809(6) 0.072(3) Uani 1 1 d . . . . .
H5C H 0.7473 0.2236 -0.3215 0.087 Uiso 1 1 calc R U . . .
H5D H 0.7498 0.3383 -0.2948 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6015(7) 0.2701(8) -0.2878(6) 0.056(3) Uani 1 1 d . . . . .
H6C H 0.5664 0.2940 -0.3437 0.067 Uiso 1 1 calc R U . . .
H6D H 0.5761 0.2015 -0.2805 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.5112(9) . ?
Sn1 Se3 2.5490(8) . ?
Sn1 Se2 2.5785(8) . ?
Sn1 Se1 2.6894(9) . ?
Sn1 Se5 2.8193(9) . ?
Sn2 Se7 2.5029(9) . ?
Sn2 Se6 2.5199(8) . ?
Sn2 Se3 2.5482(9) . ?
Sn2 Se7 2.7241(9) 3_775 ?
Sn2 Se1 2.7621(9) . ?
Sn3 Se5 2.4881(9) 2_655 ?
Sn3 Se2 2.5180(8) . ?
Sn3 Se6 2.5193(9) . ?
Sn3 Se4 2.7347(9) 2_655 ?
Sn3 Se1 2.8839(8) . ?
Se4 Sn3 2.7347(9) 2_645 ?
Se5 Sn3 2.4880(9) 2_645 ?
Se7 Sn2 2.7241(9) 3_775 ?
Mn1 N1 2.254(6) . ?
Mn1 N4 2.270(7) . ?
Mn1 N5 2.275(7) . ?
Mn1 N6 2.276(6) . ?
Mn1 N2 2.290(6) . ?
Mn1 N3 2.303(7) . ?
N1 C1 1.457(10) . ?
N1 H1A 0.9700 . ?
N1 H1B 0.9700 . ?
N2 C2 1.479(10) . ?
N2 H2A 0.9700 . ?
N2 H2B 0.9700 . ?
N3 C3 1.480(10) . ?
N3 H3A 0.9700 . ?
N3 H3B 0.9700 . ?
N4 C4 1.462(10) . ?
N4 H4A 0.9700 . ?
N4 H4B 0.9700 . ?
N5 C5 1.462(11) . ?
N5 H5A 0.9700 . ?
N5 H5B 0.9700 . ?
N6 C6 1.477(10) . ?
N6 H6A 0.9700 . ?
N6 H6B 0.9700 . ?
C1 C2 1.482(12) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.478(12) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.506(12) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?

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
Se4 Sn1 Se3 119.42(3) . . ?
Se4 Sn1 Se2 119.62(3) . . ?
Se3 Sn1 Se2 119.90(3) . . ?
Se4 Sn1 Se1 102.62(3) . . ?
Se3 Sn1 Se1 90.41(3) . . ?
Se2 Sn1 Se1 87.24(3) . . ?
Se4 Sn1 Se5 87.26(3) . . ?
Se3 Sn1 Se5 87.79(3) . . ?
Se2 Sn1 Se5 84.69(3) . . ?
Se1 Sn1 Se5 169.48(3) . . ?
Se7 Sn2 Se6 122.90(3) . . ?
Se7 Sn2 Se3 124.44(3) . . ?
Se6 Sn2 Se3 112.66(3) . . ?
Se7 Sn2 Se7 89.89(3) . 3_775 ?
Se6 Sn2 Se7 86.50(3) . 3_775 ?
Se3 Sn2 Se7 92.77(3) . 3_775 ?
Se7 Sn2 Se1 92.32(3) . . ?
Se6 Sn2 Se1 89.43(3) . . ?
Se3 Sn2 Se1 88.81(3) . . ?
Se7 Sn2 Se1 175.93(3) 3_775 . ?
Se5 Sn3 Se2 123.85(3) 2_655 . ?
Se5 Sn3 Se6 117.87(3) 2_655 . ?
Se2 Sn3 Se6 118.17(3) . . ?
Se5 Sn3 Se4 89.61(3) 2_655 2_655 ?
Se2 Sn3 Se4 94.81(3) . 2_655 ?
Se6 Sn3 Se4 88.64(3) . 2_655 ?
Se5 Sn3 Se1 95.64(3) 2_655 . ?
Se2 Sn3 Se1 84.29(2) . . ?
Se6 Sn3 Se1 86.75(3) . . ?
Se4 Sn3 Se1 174.21(3) 2_655 . ?
Sn1 Se1 Sn2 84.54(3) . . ?
Sn1 Se1 Sn3 84.77(2) . . ?
Sn2 Se1 Sn3 83.83(2) . . ?
Sn3 Se2 Sn1 95.07(3) . . ?
Sn2 Se3 Sn1 92.02(3) . . ?
Sn1 Se4 Sn3 85.77(3) . 2_645 ?
Sn3 Se5 Sn1 84.41(3) 2_645 . ?
Sn3 Se6 Sn2 96.95(3) . . ?
Sn2 Se7 Sn2 90.12(3) . 3_775 ?
N1 Mn1 N4 93.4(2) . . ?
N1 Mn1 N5 172.6(3) . . ?
N4 Mn1 N5 88.6(3) . . ?
N1 Mn1 N6 103.4(2) . . ?
N4 Mn1 N6 160.1(2) . . ?
N5 Mn1 N6 76.1(2) . . ?
N1 Mn1 N2 76.1(2) . . ?
N4 Mn1 N2 100.0(2) . . ?
N5 Mn1 N2 96.5(3) . . ?
N6 Mn1 N2 94.3(2) . . ?
N1 Mn1 N3 89.8(3) . . ?
N4 Mn1 N3 77.2(3) . . ?
N5 Mn1 N3 97.7(3) . . ?
N6 Mn1 N3 92.2(3) . . ?
N2 Mn1 N3 165.5(3) . . ?
C1 N1 Mn1 111.3(5) . . ?
C1 N1 H1A 109.4 . . ?
Mn1 N1 H1A 109.4 . . ?
C1 N1 H1B 109.4 . . ?
Mn1 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C2 N2 Mn1 110.2(5) . . ?
C2 N2 H2A 109.6 . . ?
Mn1 N2 H2A 109.6 . . ?
C2 N2 H2B 109.6 . . ?
Mn1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.1 . . ?
C3 N3 Mn1 107.2(5) . . ?
C3 N3 H3A 110.3 . . ?
Mn1 N3 H3A 110.3 . . ?
C3 N3 H3B 110.3 . . ?
Mn1 N3 H3B 110.3 . . ?
H3A N3 H3B 108.5 . . ?
C4 N4 Mn1 109.5(5) . . ?
C4 N4 H4A 109.8 . . ?
Mn1 N4 H4A 109.8 . . ?
C4 N4 H4B 109.8 . . ?
Mn1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.2 . . ?
C5 N5 Mn1 111.7(5) . . ?
C5 N5 H5A 109.3 . . ?
Mn1 N5 H5A 109.3 . . ?
C5 N5 H5B 109.3 . . ?
Mn1 N5 H5B 109.3 . . ?
H5A N5 H5B 107.9 . . ?
C6 N6 Mn1 108.5(5) . . ?
C6 N6 H6A 110.0 . . ?
Mn1 N6 H6A 110.0 . . ?
C6 N6 H6B 110.0 . . ?
Mn1 N6 H6B 110.0 . . ?
H6A N6 H6B 108.4 . . ?
N1 C1 C2 110.8(7) . . ?
N1 C1 H1C 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 108.1 . . ?
N2 C2 C1 111.4(7) . . ?
N2 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
N2 C2 H2D 109.4 . . ?
C1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
C4 C3 N3 110.7(6) . . ?
C4 C3 H3C 109.5 . . ?
N3 C3 H3C 109.5 . . ?
C4 C3 H3D 109.5 . . ?
N3 C3 H3D 109.5 . . ?
H3C C3 H3D 108.1 . . ?
N4 C4 C3 111.6(8) . . ?
N4 C4 H4C 109.3 . . ?
C3 C4 H4C 109.3 . . ?
N4 C4 H4D 109.3 . . ?
C3 C4 H4D 109.3 . . ?
H4C C4 H4D 108.0 . . ?
N5 C5 C6 110.5(7) . . ?
N5 C5 H5C 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N5 C5 H5D 109.5 . . ?
C6 C5 H5D 109.5 . . ?
H5C C5 H5D 108.1 . . ?
N6 C6 C5 109.1(7) . . ?
N6 C6 H6C 109.9 . . ?
C5 C6 H6C 109.9 . . ?
N6 C6 H6D 109.9 . . ?
C5 C6 H6D 109.9 . . ?
H6C C6 H6D 108.3 . . ?

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
Mn1 N1 C1 C2 -40.6(9) . . . . ?
Mn1 N2 C2 C1 -35.5(9) . . . . ?
N1 C1 C2 N2 51.3(10) . . . . ?
Mn1 N3 C3 C4 -43.2(8) . . . . ?
Mn1 N4 C4 C3 -38.5(8) . . . . ?
N3 C3 C4 N4 56.6(9) . . . . ?
Mn1 N5 C5 C6 -33.4(11) . . . . ?
Mn1 N6 C6 C5 -47.5(8) . . . . ?
N5 C5 C6 N6 54.7(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Se5 0.97 2.88 3.742(7) 148.2 .
N1 H1B Se5 0.97 2.54 3.480(7) 163.3 3_665
N2 H2B Se6 0.97 2.80 3.619(7) 143.2 1_545
N3 H3B Se5 0.97 2.90 3.771(8) 150.3 .
N4 H4A Se2 0.97 3.16 3.900(7) 134.0 2_645
N4 H4A Se6 0.97 2.78 3.614(6) 144.3 1_545
N4 H4B Se3 0.97 3.10 3.924(6) 143.4 3_765
N5 H5B Se7 0.97 2.83 3.670(8) 145.1 3_765
N6 H6A Se2 0.97 2.67 3.512(6) 146.1 3_665
N6 H6A Se5 0.97 3.07 3.820(6) 135.1 3_665
C1 H1D Se6 0.97 3.06 3.861(10) 140.5 1_545
C2 H2D Se2 0.97 3.11 3.949(10) 146.1 3_665
C4 H4D Se2 0.97 3.12 3.776(9) 126.0 2_645
C5 H5D Se7 0.97 3.15 3.846(11) 130.2 4_575
C6 H6C Se7 0.97 3.15 3.751(10) 121.9 4_575

_refine_diff_density_max         1.479
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.217

_shelxl_version_number           2013-2

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

data_compound-2-CD9-30B
_database_code_depnum_ccdc_archive 'CCDC 1042763'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H28 Mn N6 O Se7 Sn3'
_chemical_formula_sum            'C8 H28 Mn N6 O Se7 Sn3'
_chemical_formula_weight         1188.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3987(5)
_cell_length_b                   13.3150(4)
_cell_length_c                   16.6672(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.378(4)
_cell_angle_gamma                90
_cell_volume                     2734.54(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    4663
_cell_measurement_theta_min      2.6440
_cell_measurement_theta_max      28.9970

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_F_000             2156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    12.489
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.995
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12435
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         29.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6216
_reflns_number_gt                5022
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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     
;
 w=1/[σ²(Fo²)+(0.0260P)²+0.4000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6216
_refine_ls_number_parameters     260
_refine_ls_number_restraints     47
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_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
Sn1 Sn 0.18067(3) 0.71747(2) 0.32266(2) 0.02130(9) Uani 1 1 d . . . . .
Sn2 Sn 0.08512(3) 0.93779(2) 0.42967(2) 0.02235(9) Uani 1 1 d . . . . .
Sn3 Sn 0.24677(3) 0.97670(2) 0.25482(2) 0.02224(9) Uani 1 1 d . . . . .
Se1 Se 0.05237(4) 0.87179(3) 0.27261(3) 0.02482(12) Uani 1 1 d . . . . .
Se2 Se 0.33310(4) 0.80262(3) 0.25369(3) 0.02503(12) Uani 1 1 d . . . . .
Se3 Se 0.15673(5) 0.76064(4) 0.46883(3) 0.03147(14) Uani 1 1 d . . . . .
Se4 Se 0.06650(5) 0.58007(4) 0.25460(4) 0.03252(14) Uani 1 1 d . . . . .
Se5 Se 0.33851(5) 0.57025(3) 0.36761(3) 0.02650(13) Uani 1 1 d . . . . .
Se6 Se 0.23983(5) 1.04890(4) 0.39543(3) 0.03139(13) Uani 1 1 d . . . . .
Se7 Se -0.10377(5) 1.01243(4) 0.41450(3) 0.03497(14) Uani 1 1 d . . . . .
Mn1 Mn 0.31590(8) 0.29973(6) 0.56308(5) 0.0360(2) Uani 1 1 d . . . . .
N1 N 0.3849(5) 0.3937(4) 0.6731(3) 0.0628(16) Uani 1 1 d D . . . .
H1A H 0.3588 0.3683 0.7220 0.075 Uiso 0.446(13) 1 calc R U P A 1
H1B H 0.4636 0.3914 0.6796 0.075 Uiso 0.446(13) 1 calc R U P A 1
H1G H 0.3982 0.3508 0.7203 0.075 Uiso 0.554(13) 1 calc R U P A 2
H1H H 0.4532 0.4240 0.6629 0.075 Uiso 0.554(13) 1 calc R U P A 2
N2 N 0.2426(6) 0.4559(3) 0.5410(3) 0.0572(17) Uani 1 1 d D . . . .
H2A H 0.2791 0.4943 0.5017 0.069 Uiso 0.446(13) 1 calc R U P A 1
H2B H 0.2716 0.4787 0.4918 0.069 Uiso 0.554(13) 1 calc R U P A 2
N3 N 0.1501(4) 0.2707(4) 0.4906(3) 0.0537(15) Uani 1 1 d . . . . .
H3A H 0.1587 0.2240 0.4471 0.064 Uiso 1 1 calc R U . . .
H3B H 0.1013 0.2408 0.5254 0.064 Uiso 1 1 calc R U . . .
N4 N 0.3943(5) 0.3070(4) 0.4430(3) 0.0534(15) Uani 1 1 d . . . . .
H4A H 0.3519 0.2673 0.4022 0.064 Uiso 1 1 calc R U . . .
H4B H 0.3948 0.3759 0.4242 0.064 Uiso 1 1 calc R U . . .
N5 N 0.4567(4) 0.1884(3) 0.5764(3) 0.0439(13) Uani 1 1 d . . . . .
H5 H 0.5136 0.2172 0.6151 0.053 Uiso 1 1 calc R U . . .
N6 N 0.2658(5) 0.1892(4) 0.6576(3) 0.0572(15) Uani 1 1 d . . . . .
H6A H 0.2431 0.2258 0.7032 0.069 Uiso 1 1 calc DR U . . .
H6B H 0.2054 0.1485 0.6344 0.069 Uiso 1 1 calc R U . . .
C1 C 0.3447(13) 0.5012(8) 0.6558(12) 0.067(5) Uani 0.446(13) 1 d D U P A 1
H1C H 0.3523 0.5376 0.7065 0.080 Uiso 0.446(13) 1 calc R U P A 1
H1D H 0.3930 0.5326 0.6213 0.080 Uiso 0.446(13) 1 calc R U P A 1
C2 C 0.2305(14) 0.5160(13) 0.6171(8) 0.063(4) Uani 0.446(13) 1 d D U P A 1
H2C H 0.2137 0.5861 0.6058 0.076 Uiso 0.446(13) 1 calc R U P A 1
H2D H 0.1772 0.4872 0.6488 0.076 Uiso 0.446(13) 1 calc R U P A 1
C1B C 0.3048(11) 0.4738(9) 0.6881(7) 0.060(4) Uani 0.554(13) 1 d D U P A 2
H1I H 0.3323 0.5182 0.7318 0.071 Uiso 0.554(13) 1 calc R U P A 2
H1J H 0.2356 0.4460 0.6989 0.071 Uiso 0.554(13) 1 calc R U P A 2
C2B C 0.2980(13) 0.5248(8) 0.6074(6) 0.050(4) Uani 0.554(13) 1 d D U P A 2
H2G H 0.3704 0.5416 0.5950 0.060 Uiso 0.554(13) 1 calc R U P A 2
H2H H 0.2570 0.5866 0.6092 0.060 Uiso 0.554(13) 1 calc R U P A 2
C3 C 0.1269(8) 0.4462(6) 0.5170(5) 0.083(3) Uani 1 1 d . . . . .
H3C H 0.0988 0.5091 0.4939 0.100 Uiso 0.446(13) 1 calc R U P A 1
H3D H 0.0901 0.4322 0.5642 0.100 Uiso 0.446(13) 1 calc R U P A 1
H3E H 0.0988 0.5091 0.4939 0.100 Uiso 0.554(13) 1 calc R U P A 2
H3F H 0.0901 0.4322 0.5642 0.100 Uiso 0.554(13) 1 calc R U P A 2
C4 C 0.1040(6) 0.3648(5) 0.4572(4) 0.061(2) Uani 1 1 d . . . . .
H4C H 0.0262 0.3575 0.4440 0.074 Uiso 1 1 calc R U . . .
H4D H 0.1354 0.3813 0.4081 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5070(5) 0.2681(5) 0.4554(4) 0.0497(17) Uani 1 1 d . . . . .
H5C H 0.5541 0.3159 0.4860 0.060 Uiso 1 1 calc R U . . .
H5D H 0.5343 0.2571 0.4038 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5046(5) 0.1714(4) 0.5006(4) 0.0500(17) Uani 1 1 d . . . . .
H6C H 0.4619 0.1223 0.4679 0.060 Uiso 1 1 calc R U . . .
H6D H 0.5778 0.1455 0.5123 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4185(6) 0.0970(5) 0.6127(4) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.4796 0.0539 0.6303 0.073 Uiso 1 1 calc R U . . .
H7B H 0.3701 0.0606 0.5732 0.073 Uiso 1 1 calc R U . . .
C8 C 0.3590(6) 0.1247(6) 0.6845(5) 0.072(2) Uani 1 1 d . . . . .
H8A H 0.3341 0.0643 0.7092 0.087 Uiso 1 1 calc R U . . .
H8B H 0.4079 0.1599 0.7245 0.087 Uiso 1 1 calc R U . . .
O1 O 0.2069(8) 0.3058(11) 0.8059(5) 0.193(4) Uani 1 1 d D . . . .
H1E H 0.272(3) 0.298(11) 0.822(4) 0.290 Uiso 1 1 d D U . . .
H1F H 0.166(7) 0.296(15) 0.841(5) 0.290 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.5061(6) . ?
Sn1 Se3 2.5524(6) . ?
Sn1 Se2 2.5809(6) . ?
Sn1 Se1 2.6746(6) . ?
Sn1 Se5 2.8121(6) . ?
Sn2 Se7 2.5308(7) . ?
Sn2 Se6 2.5372(6) . ?
Sn2 Se3 2.5787(6) . ?
Sn2 Se7 2.6655(6) 3_576 ?
Sn2 Se1 2.7484(6) . ?
Sn3 Se5 2.5207(6) 2 ?
Sn3 Se6 2.5434(6) . ?
Sn3 Se2 2.5540(6) . ?
Sn3 Se4 2.7130(6) 2 ?
Sn3 Se1 2.8297(6) . ?
Se4 Sn3 2.7130(6) 2_545 ?
Se5 Sn3 2.5207(6) 2_545 ?
Se7 Sn2 2.6655(6) 3_576 ?
Mn1 N5 2.282(5) . ?
Mn1 N2 2.283(5) . ?
Mn1 N6 2.291(5) . ?
Mn1 N3 2.298(5) . ?
Mn1 N1 2.305(5) . ?
Mn1 N4 2.322(5) . ?
N1 C1B 1.497(8) . ?
N1 C1 1.533(9) . ?
N1 H1A 0.9700 . ?
N1 H1B 0.9700 . ?
N1 H1G 0.9700 . ?
N1 H1H 0.9700 . ?
N2 C3 1.452(10) . ?
N2 C2 1.522(8) . ?
N2 C2B 1.540(8) . ?
N2 H2A 0.9800 . ?
N2 H2B 0.9800 . ?
N3 C4 1.461(8) . ?
N3 H3A 0.9700 . ?
N3 H3B 0.9700 . ?
N4 C5 1.483(8) . ?
N4 H4A 0.9700 . ?
N4 H4B 0.9700 . ?
N5 C7 1.462(7) . ?
N5 C6 1.472(7) . ?
N5 H5 0.9800 . ?
N6 C8 1.469(9) . ?
N6 H6A 0.9700 . ?
N6 H6B 0.9700 . ?
C1 C2 1.502(13) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C1B C2B 1.500(12) . ?
C1B H1I 0.9700 . ?
C1B H1J 0.9700 . ?
C2B H2G 0.9700 . ?
C2B H2H 0.9700 . ?
C3 C4 1.478(9) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C3 H3F 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.492(8) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.518(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O1 H1E 0.828(10) . ?
O1 H1F 0.827(10) . ?

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
Se4 Sn1 Se3 118.47(2) . . ?
Se4 Sn1 Se2 121.59(2) . . ?
Se3 Sn1 Se2 119.65(2) . . ?
Se4 Sn1 Se1 97.65(2) . . ?
Se3 Sn1 Se1 89.800(19) . . ?
Se2 Sn1 Se1 87.891(18) . . ?
Se4 Sn1 Se5 87.313(19) . . ?
Se3 Sn1 Se5 93.089(19) . . ?
Se2 Sn1 Se5 84.407(19) . . ?
Se1 Sn1 Se5 172.23(2) . . ?
Se7 Sn2 Se6 117.57(2) . . ?
Se7 Sn2 Se3 132.32(2) . . ?
Se6 Sn2 Se3 110.04(2) . . ?
Se7 Sn2 Se7 88.79(2) . 3_576 ?
Se6 Sn2 Se7 95.07(2) . 3_576 ?
Se3 Sn2 Se7 89.464(19) . 3_576 ?
Se7 Sn2 Se1 89.61(2) . . ?
Se6 Sn2 Se1 90.433(19) . . ?
Se3 Sn2 Se1 87.644(18) . . ?
Se7 Sn2 Se1 174.40(2) 3_576 . ?
Se5 Sn3 Se6 120.34(2) 2 . ?
Se5 Sn3 Se2 125.52(2) 2 . ?
Se6 Sn3 Se2 114.01(2) . . ?
Se5 Sn3 Se4 89.219(19) 2 2 ?
Se6 Sn3 Se4 88.74(2) . 2 ?
Se2 Sn3 Se4 95.68(2) . 2 ?
Se5 Sn3 Se1 92.48(2) 2 . ?
Se6 Sn3 Se1 88.489(19) . . ?
Se2 Sn3 Se1 85.142(17) . . ?
Se4 Sn3 Se1 177.21(2) 2 . ?
Sn1 Se1 Sn2 85.915(18) . . ?
Sn1 Se1 Sn3 85.866(18) . . ?
Sn2 Se1 Sn3 84.522(17) . . ?
Sn3 Se2 Sn1 93.853(19) . . ?
Sn1 Se3 Sn2 92.158(19) . . ?
Sn1 Se4 Sn3 87.35(2) . 2_545 ?
Sn3 Se5 Sn1 84.944(18) 2_545 . ?
Sn2 Se6 Sn3 95.20(2) . . ?
Sn2 Se7 Sn2 91.21(2) . 3_576 ?
N5 Mn1 N2 153.4(2) . . ?
N5 Mn1 N6 77.23(19) . . ?
N2 Mn1 N6 124.2(2) . . ?
N5 Mn1 N3 124.86(18) . . ?
N2 Mn1 N3 75.6(2) . . ?
N6 Mn1 N3 87.6(2) . . ?
N5 Mn1 N1 93.6(2) . . ?
N2 Mn1 N1 74.9(2) . . ?
N6 Mn1 N1 84.6(2) . . ?
N3 Mn1 N1 137.8(2) . . ?
N5 Mn1 N4 73.84(18) . . ?
N2 Mn1 N4 91.16(19) . . ?
N6 Mn1 N4 142.25(19) . . ?
N3 Mn1 N4 89.4(2) . . ?
N1 Mn1 N4 120.6(2) . . ?
C1B N1 Mn1 109.0(6) . . ?
C1 N1 Mn1 105.8(7) . . ?
C1 N1 H1A 110.6 . . ?
Mn1 N1 H1A 110.6 . . ?
C1 N1 H1B 110.6 . . ?
Mn1 N1 H1B 110.6 . . ?
H1A N1 H1B 108.7 . . ?
C1B N1 H1G 109.9 . . ?
Mn1 N1 H1G 109.9 . . ?
C1B N1 H1H 109.9 . . ?
Mn1 N1 H1H 109.9 . . ?
H1G N1 H1H 108.3 . . ?
C3 N2 C2 95.2(8) . . ?
C3 N2 C2B 126.8(8) . . ?
C3 N2 Mn1 109.1(4) . . ?
C2 N2 Mn1 114.7(7) . . ?
C2B N2 Mn1 106.8(6) . . ?
C3 N2 H2A 112.2 . . ?
C2 N2 H2A 112.2 . . ?
Mn1 N2 H2A 112.2 . . ?
C3 N2 H2B 103.9 . . ?
C2B N2 H2B 103.9 . . ?
Mn1 N2 H2B 103.9 . . ?
C4 N3 Mn1 110.2(4) . . ?
C4 N3 H3A 109.6 . . ?
Mn1 N3 H3A 109.6 . . ?
C4 N3 H3B 109.6 . . ?
Mn1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C5 N4 Mn1 110.1(4) . . ?
C5 N4 H4A 109.6 . . ?
Mn1 N4 H4A 109.6 . . ?
C5 N4 H4B 109.6 . . ?
Mn1 N4 H4B 109.6 . . ?
H4A N4 H4B 108.2 . . ?
C7 N5 C6 114.1(5) . . ?
C7 N5 Mn1 107.5(4) . . ?
C6 N5 Mn1 113.2(3) . . ?
C7 N5 H5 107.2 . . ?
C6 N5 H5 107.2 . . ?
Mn1 N5 H5 107.2 . . ?
C8 N6 Mn1 108.7(4) . . ?
C8 N6 H6A 109.9 . . ?
Mn1 N6 H6A 109.9 . . ?
C8 N6 H6B 109.9 . . ?
Mn1 N6 H6B 109.9 . . ?
H6A N6 H6B 108.3 . . ?
C2 C1 N1 118.3(12) . . ?
C2 C1 H1C 107.7 . . ?
N1 C1 H1C 107.7 . . ?
C2 C1 H1D 107.7 . . ?
N1 C1 H1D 107.7 . . ?
H1C C1 H1D 107.1 . . ?
C1 C2 N2 96.5(11) . . ?
C1 C2 H2C 112.4 . . ?
N2 C2 H2C 112.4 . . ?
C1 C2 H2D 112.4 . . ?
N2 C2 H2D 112.4 . . ?
H2C C2 H2D 110.0 . . ?
N1 C1B C2B 98.4(9) . . ?
N1 C1B H1I 112.1 . . ?
C2B C1B H1I 112.1 . . ?
N1 C1B H1J 112.1 . . ?
C2B C1B H1J 112.1 . . ?
H1I C1B H1J 109.7 . . ?
C1B C2B N2 110.6(9) . . ?
C1B C2B H2G 109.5 . . ?
N2 C2B H2G 109.5 . . ?
C1B C2B H2H 109.5 . . ?
N2 C2B H2H 109.5 . . ?
H2G C2B H2H 108.1 . . ?
N2 C3 C4 111.1(6) . . ?
N2 C3 H3C 109.4 . . ?
C4 C3 H3C 109.4 . . ?
N2 C3 H3D 109.4 . . ?
C4 C3 H3D 109.4 . . ?
H3C C3 H3D 108.0 . . ?
N2 C3 H3E 109.4 . . ?
C4 C3 H3E 109.4 . . ?
N2 C3 H3F 109.4 . . ?
C4 C3 H3F 109.4 . . ?
H3E C3 H3F 108.0 . . ?
N3 C4 C3 109.6(6) . . ?
N3 C4 H4C 109.8 . . ?
C3 C4 H4C 109.8 . . ?
N3 C4 H4D 109.8 . . ?
C3 C4 H4D 109.8 . . ?
H4C C4 H4D 108.2 . . ?
N4 C5 C6 107.5(5) . . ?
N4 C5 H5C 110.2 . . ?
C6 C5 H5C 110.2 . . ?
N4 C5 H5D 110.2 . . ?
C6 C5 H5D 110.2 . . ?
H5C C5 H5D 108.5 . . ?
N5 C6 C5 109.5(5) . . ?
N5 C6 H6C 109.8 . . ?
C5 C6 H6C 109.8 . . ?
N5 C6 H6D 109.8 . . ?
C5 C6 H6D 109.8 . . ?
H6C C6 H6D 108.2 . . ?
N5 C7 C8 109.4(6) . . ?
N5 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N5 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N6 C8 C7 109.7(6) . . ?
N6 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
N6 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
H1E O1 H1F 114(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
C1B N1 C1 C2 -60.6(15) . . . . ?
Mn1 N1 C1 C2 40.0(17) . . . . ?
N1 C1 C2 N2 -59(2) . . . . ?
C3 N2 C2 C1 164.2(12) . . . . ?
C2B N2 C2 C1 -32.6(9) . . . . ?
Mn1 N2 C2 C1 50.4(14) . . . . ?
C1 N1 C1B C2B 31.8(12) . . . . ?
Mn1 N1 C1B C2B -58.1(11) . . . . ?
N1 C1B C2B N2 68.2(14) . . . . ?
C3 N2 C2B C1B 86.3(13) . . . . ?
C2 N2 C2B C1B 65.3(14) . . . . ?
Mn1 N2 C2B C1B -44.4(12) . . . . ?
C2 N2 C3 C4 -162.4(9) . . . . ?
C2B N2 C3 C4 -173.8(7) . . . . ?
Mn1 N2 C3 C4 -44.0(7) . . . . ?
Mn1 N3 C4 C3 -39.1(7) . . . . ?
N2 C3 C4 N3 56.7(8) . . . . ?
Mn1 N4 C5 C6 47.3(6) . . . . ?
C7 N5 C6 C5 161.5(5) . . . . ?
Mn1 N5 C6 C5 38.1(6) . . . . ?
N4 C5 C6 N5 -56.4(6) . . . . ?
C6 N5 C7 C8 -173.3(5) . . . . ?
Mn1 N5 C7 C8 -46.9(6) . . . . ?
Mn1 N6 C8 C7 -39.8(7) . . . . ?
N5 C7 C8 N6 60.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.97 2.60 3.495(12) 152.9 .
N1 H1H Se5 0.97 2.69 3.602(6) 157.0 3_666
N1 H1A N6 0.97 2.81 3.094(8) 97.7 .
N1 H1A O1 0.97 2.60 3.495(12) 152.9 .
N1 H1H Se5 0.97 2.69 3.602(6) 157.0 3_666
N2 H2B Se5 0.98 2.61 3.584(6) 170.2 .
N3 H3A Se6 0.97 2.72 3.587(5) 149.5 1_545
N4 H4B Se5 0.97 2.82 3.762(5) 165.4 .
N5 H5 Se2 0.98 2.75 3.632(5) 150.5 3_666
N6 H6A O1 0.97 2.11 3.075(12) 175.4 .
N6 H6B Se7 0.97 2.57 3.486(5) 157.2 3_566
C1 H1C Se1 0.97 2.87 3.488(16) 122.8 4_676
C1B H1I Se1 0.97 3.11 3.831(16) 132.8 4_676
C1B H1I Se7 0.97 3.09 3.822(12) 133.6 4_676
C1B H1J O1 0.97 2.63 3.295(19) 125.8 .
C4 H4D Se2 0.97 2.96 3.776(7) 142.7 2_545
C5 H5C Se5 0.97 3.05 3.969(6) 158.6 3_666
C6 H6C Se6 0.97 3.04 3.903(7) 148.5 1_545
C7 H7A Se4 0.97 2.85 3.681(6) 143.9 4_666

_refine_diff_density_max         0.900
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.159

_shelxl_version_number           2013-2

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

data_compound-3-CD10-8D
_database_code_depnum_ccdc_archive 'CCDC 1042764'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H99 Cl Mn2 N18 Se21 Sn9'
_chemical_formula_sum            'C39 H99 Cl Mn2 N18 Se21 Sn9'
_chemical_formula_weight         3692.06

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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   19.4488(5)
_cell_length_b                   19.5108(5)
_cell_length_c                   26.6148(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.587(3)
_cell_angle_gamma                90
_cell_volume                     9514.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16895
_cell_measurement_theta_min      3.4130
_cell_measurement_theta_max      28.4740

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_F_000             6760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    10.673
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47334
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.265
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             16760
_reflns_number_gt                13286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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     
;
 w=1/[σ²(Fo²)+(0.0400P)²+290.0000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16760
_refine_ls_number_parameters     1048
_refine_ls_number_restraints     1791
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.989
_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
Sn1 Sn 0.07452(4) 0.22367(5) -0.03129(3) 0.02144(19) Uani 1 1 d . . . . .
Sn2 Sn 0.01215(4) 0.24965(5) 0.08744(3) 0.01970(19) Uani 1 1 d . . . . .
Sn3 Sn 0.21023(4) 0.21420(4) 0.10532(3) 0.01910(18) Uani 1 1 d . . . . .
Sn4 Sn 0.39001(4) 0.19176(4) 0.20809(3) 0.01837(18) Uani 1 1 d . . . . .
Sn5 Sn 0.49252(4) 0.22829(5) 0.34716(3) 0.02051(19) Uani 1 1 d . . . . .
Sn6 Sn 0.59773(4) 0.19856(4) 0.25934(3) 0.01849(18) Uani 1 1 d . . . . .
Sn7 Sn 0.77836(4) 0.22862(4) 0.24834(3) 0.01963(19) Uani 1 1 d . . . . .
Sn8 Sn 0.97346(4) 0.26372(5) 0.32941(3) 0.0262(2) Uani 1 1 d . . . . .
Sn9 Sn 0.91265(4) 0.25931(5) 0.17795(3) 0.0237(2) Uani 1 1 d . . . . .
Se1 Se 0.08721(6) 0.14264(6) 0.05503(4) 0.0186(3) Uani 1 1 d . . . . .
Se2 Se -0.02562(6) 0.28971(7) -0.00889(5) 0.0240(3) Uani 1 1 d . . . . .
Se3 Se 0.20803(7) 0.25763(8) 0.01403(5) 0.0297(3) Uani 1 1 d . . . . .
Se4 Se 0.03064(7) 0.13227(7) -0.10221(5) 0.0266(3) Uani 1 1 d . . . . .
Se5 Se 0.06373(8) 0.31671(9) -0.10928(5) 0.0380(4) Uani 1 1 d . . . . .
Se6 Se 0.13666(7) 0.28715(9) 0.14929(6) 0.0417(4) Uani 1 1 d . . . . .
Se7 Se -0.05213(7) 0.16055(7) 0.12626(5) 0.0254(3) Uani 1 1 d . . . . .
Se8 Se -0.06568(8) 0.34696(7) 0.11008(6) 0.0330(3) Uani 1 1 d . . . . .
Se9 Se 0.28319(7) 0.10992(7) 0.15097(5) 0.0261(3) Uani 1 1 d . . . . .
Se10 Se 0.32573(7) 0.29312(7) 0.15474(5) 0.0264(3) Uani 1 1 d . . . . .
Se11 Se 0.49140(6) 0.29494(6) 0.26562(5) 0.0206(3) Uani 1 1 d . . . . .
Se12 Se 0.38116(7) 0.15394(8) 0.29786(5) 0.0301(3) Uani 1 1 d . . . . .
Se13 Se 0.49601(6) 0.13410(6) 0.18851(5) 0.0196(3) Uani 1 1 d . . . . .
Se14 Se 0.60865(6) 0.16117(7) 0.35412(5) 0.0216(3) Uani 1 1 d . . . . .
Se15 Se 0.49171(7) 0.28616(8) 0.42731(5) 0.0319(3) Uani 1 1 d . . . . .
Se16 Se 0.66055(7) 0.30337(6) 0.24113(5) 0.0226(3) Uani 1 1 d . . . . .
Se17 Se 0.70640(7) 0.12061(7) 0.25190(6) 0.0276(3) Uani 1 1 d . . . . .
Se18 Se 0.90425(7) 0.16598(7) 0.25416(5) 0.0259(3) Uani 1 1 d . . . . .
Se19 Se 0.84747(7) 0.28913(7) 0.33588(5) 0.0276(3) Uani 1 1 d . . . . .
Se20 Se 0.77858(7) 0.28546(8) 0.16077(5) 0.0304(3) Uani 1 1 d . . . . .
Se21 Se 0.99695(9) 0.33068(10) 0.25449(6) 0.0496(5) Uani 1 1 d . . . . .
Cl1 Cl 0.67858(19) 0.49625(19) 0.54403(13) 0.0374(8) Uani 1 1 d . . . . .
Mn1 Mn 0.24860(11) 0.39719(11) 0.30909(8) 0.0300(5) Uani 1 1 d . . . . .
N1 N 0.1390(13) 0.4135(11) 0.2407(9) 0.038(3) Uani 0.526(9) 1 d D U P A 1
H1A H 0.1468 0.4138 0.2058 0.045 Uiso 0.526(9) 1 calc R U P A 1
H1B H 0.1044 0.3762 0.2405 0.045 Uiso 0.526(9) 1 calc R U P A 1
N2 N 0.2075(11) 0.5001(11) 0.3288(9) 0.034(3) Uani 0.526(9) 1 d D U P A 1
H2A H 0.2255 0.5082 0.3678 0.041 Uiso 0.526(9) 1 calc R U P A 1
H2B H 0.2244 0.5381 0.3111 0.041 Uiso 0.526(9) 1 calc R U P A 1
N3 N 0.2168(13) 0.3488(11) 0.3759(9) 0.039(3) Uani 0.526(9) 1 d D U P A 1
H3A H 0.2284 0.3806 0.4066 0.047 Uiso 0.526(9) 1 calc R U P A 1
H3B H 0.1636 0.3398 0.3634 0.047 Uiso 0.526(9) 1 calc R U P A 1
N4 N 0.2158(18) 0.2885(14) 0.2936(10) 0.057(4) Uani 0.526(9) 1 d D U P A 1
H4A H 0.1640 0.2868 0.2704 0.068 Uiso 0.526(9) 1 calc R U P A 1
H4B H 0.2452 0.2673 0.2738 0.068 Uiso 0.526(9) 1 calc R U P A 1
N5 N 0.3239(13) 0.4879(13) 0.3388(10) 0.049(3) Uani 0.526(9) 1 d D U P A 1
H5A H 0.3032 0.5297 0.3182 0.059 Uiso 0.526(9) 1 calc R U P A 1
H5B H 0.3320 0.4966 0.3770 0.059 Uiso 0.526(9) 1 calc R U P A 1
N6 N 0.3343(14) 0.3756(13) 0.2742(11) 0.054(4) Uani 0.526(9) 1 d D U P A 1
H6A H 0.3657 0.3378 0.2940 0.064 Uiso 0.526(9) 1 calc R U P A 1
H6B H 0.3116 0.3611 0.2366 0.064 Uiso 0.526(9) 1 calc R U P A 1
C1 C 0.109(3) 0.482(2) 0.2506(17) 0.049(5) Uani 0.526(9) 1 d D U P A 1
H1C H 0.1305 0.5188 0.2350 0.059 Uiso 0.526(9) 1 calc R U P A 1
H1D H 0.0556 0.4824 0.2324 0.059 Uiso 0.526(9) 1 calc R U P A 1
C2 C 0.1254(14) 0.495(3) 0.3082(14) 0.045(4) Uani 0.526(9) 1 d D U P A 1
H2C H 0.1080 0.4575 0.3255 0.054 Uiso 0.526(9) 1 calc R U P A 1
H2D H 0.1029 0.5389 0.3139 0.054 Uiso 0.526(9) 1 calc R U P A 1
C3 C 0.2576(19) 0.2828(13) 0.3929(11) 0.050(4) Uani 0.526(9) 1 d D U P A 1
H3C H 0.3110 0.2886 0.4020 0.060 Uiso 0.526(9) 1 calc R U P A 1
H3D H 0.2469 0.2609 0.4230 0.060 Uiso 0.526(9) 1 calc R U P A 1
C4 C 0.224(2) 0.2462(16) 0.3425(11) 0.050(5) Uani 0.526(9) 1 d D U P A 1
H4C H 0.1757 0.2294 0.3410 0.060 Uiso 0.526(9) 1 calc R U P A 1
H4D H 0.2548 0.2057 0.3420 0.060 Uiso 0.526(9) 1 calc R U P A 1
C5 C 0.3940(15) 0.4677(17) 0.3306(12) 0.039(4) Uani 0.526(9) 1 d D U P A 1
H5C H 0.4259 0.5085 0.3353 0.047 Uiso 0.526(9) 1 calc R U P A 1
H5D H 0.4197 0.4333 0.3577 0.047 Uiso 0.526(9) 1 calc R U P A 1
C6 C 0.3803(18) 0.4390(15) 0.2768(12) 0.043(4) Uani 0.526(9) 1 d D U P A 1
H6C H 0.4268 0.4269 0.2715 0.051 Uiso 0.526(9) 1 calc R U P A 1
H6D H 0.3539 0.4724 0.2491 0.051 Uiso 0.526(9) 1 calc R U P A 1
N1B N 0.1775(17) 0.4485(16) 0.2324(12) 0.058(4) Uani 0.474(9) 1 d D U P A 2
H1E H 0.2051 0.4853 0.2220 0.069 Uiso 0.474(9) 1 calc R U P A 2
H1F H 0.1617 0.4145 0.2031 0.069 Uiso 0.474(9) 1 calc R U P A 2
N2B N 0.1698(16) 0.4529(15) 0.3462(12) 0.056(4) Uani 0.474(9) 1 d D U P A 2
H2E H 0.1368 0.4203 0.3553 0.067 Uiso 0.474(9) 1 calc R U P A 2
H2F H 0.1969 0.4801 0.3781 0.067 Uiso 0.474(9) 1 calc R U P A 2
N3B N 0.2941(16) 0.3407(13) 0.3878(11) 0.052(4) Uani 0.474(9) 1 d D U P A 2
H3E H 0.3457 0.3271 0.3959 0.062 Uiso 0.474(9) 1 calc R U P A 2
H3F H 0.2883 0.3668 0.4180 0.062 Uiso 0.474(9) 1 calc R U P A 2
N4B N 0.2541(15) 0.2866(13) 0.2862(11) 0.038(3) Uani 0.474(9) 1 d D U P A 2
H4E H 0.2296 0.2799 0.2474 0.046 Uiso 0.474(9) 1 calc R U P A 2
H4F H 0.3054 0.2711 0.2959 0.046 Uiso 0.474(9) 1 calc R U P A 2
N5B N 0.3616(13) 0.4161(12) 0.3644(9) 0.033(3) Uani 0.474(9) 1 d D U P A 2
H5E H 0.3602 0.4257 0.4006 0.040 Uiso 0.474(9) 1 calc R U P A 2
H5F H 0.3915 0.3745 0.3664 0.040 Uiso 0.474(9) 1 calc R U P A 2
N6B N 0.3129(12) 0.4379(12) 0.2539(9) 0.033(3) Uani 0.474(9) 1 d D U P A 2
H6E H 0.3138 0.4029 0.2271 0.039 Uiso 0.474(9) 1 calc R U P A 2
H6F H 0.2902 0.4802 0.2350 0.039 Uiso 0.474(9) 1 calc R U P A 2
C1B C 0.112(3) 0.478(3) 0.2432(19) 0.048(5) Uani 0.474(9) 1 d D U P A 2
H1G H 0.0946 0.5187 0.2202 0.057 Uiso 0.474(9) 1 calc R U P A 2
H1H H 0.0724 0.4437 0.2337 0.057 Uiso 0.474(9) 1 calc R U P A 2
C2B C 0.129(2) 0.498(3) 0.2997(14) 0.045(5) Uani 0.474(9) 1 d D U P A 2
H2G H 0.0821 0.5094 0.3042 0.054 Uiso 0.474(9) 1 calc R U P A 2
H2H H 0.1571 0.5414 0.3044 0.054 Uiso 0.474(9) 1 calc R U P A 2
C3B C 0.241(2) 0.2796(16) 0.3713(12) 0.047(4) Uani 0.474(9) 1 d D U P A 2
H3G H 0.2644 0.2421 0.3963 0.056 Uiso 0.474(9) 1 calc R U P A 2
H3H H 0.1972 0.2932 0.3793 0.056 Uiso 0.474(9) 1 calc R U P A 2
C4B C 0.215(2) 0.2480(17) 0.3176(12) 0.044(5) Uani 0.474(9) 1 d D U P A 2
H4G H 0.1615 0.2533 0.3012 0.053 Uiso 0.474(9) 1 calc R U P A 2
H4H H 0.2273 0.1986 0.3195 0.053 Uiso 0.474(9) 1 calc R U P A 2
C5B C 0.396(2) 0.4757(16) 0.3460(12) 0.037(4) Uani 0.474(9) 1 d D U P A 2
H5G H 0.3693 0.5189 0.3453 0.045 Uiso 0.474(9) 1 calc R U P A 2
H5H H 0.4480 0.4818 0.3686 0.045 Uiso 0.474(9) 1 calc R U P A 2
C6B C 0.3895(15) 0.452(2) 0.2919(11) 0.040(5) Uani 0.474(9) 1 d D U P A 2
H6G H 0.4186 0.4098 0.2953 0.048 Uiso 0.474(9) 1 calc R U P A 2
H6H H 0.4119 0.4873 0.2754 0.048 Uiso 0.474(9) 1 calc R U P A 2
Mn2 Mn 0.75602(9) 0.38689(10) 0.44297(7) 0.0198(4) Uani 1 1 d . . . . .
N7 N 0.7917(6) 0.4933(5) 0.4758(4) 0.025(2) Uani 1 1 d . . . . .
H7A H 0.7868 0.5261 0.4464 0.030 Uiso 1 1 calc R U . . .
H7B H 0.7614 0.5097 0.4968 0.030 Uiso 1 1 calc R U . . .
N8 N 0.8796(5) 0.3844(5) 0.4612(5) 0.028(2) Uani 1 1 d . . . . .
H8A H 0.9016 0.3500 0.4893 0.033 Uiso 1 1 calc R U . . .
H8B H 0.8903 0.3707 0.4288 0.033 Uiso 1 1 calc R U . . .
N9 N 0.7587(6) 0.3444(6) 0.5236(4) 0.030(3) Uani 1 1 d . . . . .
H9A H 0.8095 0.3412 0.5484 0.036 Uiso 1 1 calc R U . . .
H9B H 0.7306 0.3743 0.5397 0.036 Uiso 1 1 calc R U . . .
N10 N 0.7519(6) 0.2723(5) 0.4292(4) 0.025(2) Uani 1 1 d . . . . .
H10A H 0.7046 0.2597 0.4021 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7914 0.2586 0.4155 0.030 Uiso 1 1 calc R U . . .
N11 N 0.6362(6) 0.4118(6) 0.4283(4) 0.027(2) Uani 1 1 d . . . . .
H11A H 0.6066 0.3694 0.4199 0.033 Uiso 1 1 calc R U . . .
H11B H 0.6305 0.4329 0.4605 0.033 Uiso 1 1 calc R U . . .
N12 N 0.7153(5) 0.4217(5) 0.3558(4) 0.024(2) Uani 1 1 d . . . . .
H12A H 0.7396 0.4651 0.3523 0.029 Uiso 1 1 calc R U . . .
H12B H 0.7276 0.3867 0.3333 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8699(7) 0.4868(7) 0.5106(5) 0.029(3) Uani 1 1 d . . . . .
H7C H 0.8734 0.4597 0.5428 0.035 Uiso 1 1 calc R U . . .
H7D H 0.8907 0.5328 0.5221 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9117(7) 0.4516(7) 0.4790(6) 0.029(3) Uani 1 1 d . . . . .
H8C H 0.9099 0.4800 0.4477 0.035 Uiso 1 1 calc R U . . .
H8D H 0.9635 0.4462 0.5016 0.035 Uiso 1 1 calc R U . . .
C9 C 0.7250(8) 0.2752(8) 0.5126(5) 0.037(4) Uani 1 1 d . . . . .
H9C H 0.6720 0.2795 0.4929 0.045 Uiso 1 1 calc R U . . .
H9D H 0.7315 0.2510 0.5465 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7607(8) 0.2357(7) 0.4801(5) 0.031(3) Uani 1 1 d . . . . .
H10C H 0.8133 0.2300 0.5005 0.038 Uiso 1 1 calc R U . . .
H10D H 0.7385 0.1896 0.4722 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6120(7) 0.4598(7) 0.3830(5) 0.030(3) Uani 1 1 d . . . . .
H11C H 0.6337 0.5056 0.3941 0.036 Uiso 1 1 calc R U . . .
H11D H 0.5582 0.4644 0.3707 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6364(7) 0.4319(8) 0.3380(5) 0.030(3) Uani 1 1 d . . . . .
H12C H 0.6116 0.3877 0.3254 0.036 Uiso 1 1 calc R U . . .
H12D H 0.6220 0.4644 0.3077 0.036 Uiso 1 1 calc R U . . .
N13 N 0.8824(7) 0.5275(7) 0.2705(6) 0.050(4) Uani 1 1 d . . . . .
N14 N 0.8470(8) 0.5065(7) 0.1870(5) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.9284(10) 0.5623(10) 0.2496(8) 0.064(5) Uani 1 1 d . . . . .
H13A H 0.9685 0.5905 0.2687 0.076 Uiso 1 1 calc R U . . .
C14 C 0.9057(11) 0.5486(11) 0.1972(8) 0.065(5) Uani 1 1 d . . . . .
H14A H 0.9267 0.5652 0.1720 0.079 Uiso 1 1 calc R U . . .
C15 C 0.8318(9) 0.4955(8) 0.2301(7) 0.044(4) Uani 1 1 d . . . . .
C16 C 0.8913(9) 0.5243(11) 0.3276(7) 0.059(5) Uani 1 1 d . . . . .
H16A H 0.8520 0.4967 0.3325 0.089 Uiso 1 1 calc R U . . .
H16B H 0.8893 0.5708 0.3411 0.089 Uiso 1 1 calc R U . . .
H16C H 0.9385 0.5035 0.3473 0.089 Uiso 1 1 calc R U . . .
C17 C 0.7718(13) 0.4556(12) 0.2375(8) 0.082(7) Uani 1 1 d . . . . .
H17A H 0.7411 0.4369 0.2032 0.124 Uiso 1 1 calc R U . . .
H17B H 0.7423 0.4854 0.2519 0.124 Uiso 1 1 calc R U . . .
H17C H 0.7919 0.4180 0.2625 0.124 Uiso 1 1 calc R U . . .
C18 C 0.8093(11) 0.4792(10) 0.1340(7) 0.063(5) Uani 1 1 d . . . . .
H18A H 0.7762 0.4420 0.1369 0.076 Uiso 1 1 calc R U . . .
H18B H 0.8458 0.4588 0.1199 0.076 Uiso 1 1 calc R U . . .
C19 C 0.7645(13) 0.5329(12) 0.0938(9) 0.084(7) Uani 1 1 d . . . . .
H19A H 0.7976 0.5704 0.0914 0.101 Uiso 1 1 calc R U . . .
H19B H 0.7452 0.5111 0.0582 0.101 Uiso 1 1 calc R U . . .
C20 C 0.7049(15) 0.5619(14) 0.1064(11) 0.109(10) Uani 1 1 d . . . . .
H20A H 0.7235 0.5864 0.1409 0.131 Uiso 1 1 calc R U . . .
H20B H 0.6718 0.5250 0.1098 0.131 Uiso 1 1 calc R U . . .
C21 C 0.6612(16) 0.6140(13) 0.0605(11) 0.125(11) Uani 1 1 d . . . . .
H21A H 0.6092 0.6021 0.0479 0.187 Uiso 1 1 calc R U . . .
H21B H 0.6800 0.6110 0.0307 0.187 Uiso 1 1 calc R U . . .
H21C H 0.6675 0.6608 0.0746 0.187 Uiso 1 1 calc R U . . .
N15 N 0.5170(9) 0.1392(8) 0.0578(7) 0.024(3) Uani 0.559(12) 1 d D U P B 1
N16 N 0.5266(9) 0.2421(8) 0.0861(7) 0.026(3) Uani 0.559(12) 1 d D U P B 1
C22 C 0.5892(9) 0.1492(11) 0.0832(10) 0.027(4) Uani 0.559(12) 1 d D U P B 1
H22A H 0.6275 0.1169 0.0881 0.033 Uiso 0.559(12) 1 calc R U P B 1
C23 C 0.5951(8) 0.2165(11) 0.1004(10) 0.026(4) Uani 0.559(12) 1 d D U P B 1
H23A H 0.6389 0.2402 0.1187 0.032 Uiso 0.559(12) 1 calc R U P B 1
C24 C 0.4783(7) 0.1949(9) 0.0593(8) 0.024(3) Uani 0.559(12) 1 d D U P B 1
C26 C 0.3967(9) 0.2030(15) 0.0358(11) 0.027(5) Uani 0.559(12) 1 d D U P B 1
H26A H 0.3732 0.1590 0.0375 0.040 Uiso 0.559(12) 1 calc R U P B 1
H26B H 0.3834 0.2176 -0.0014 0.040 Uiso 0.559(12) 1 calc R U P B 1
H26C H 0.3805 0.2375 0.0562 0.040 Uiso 0.559(12) 1 calc R U P B 1
N15B N 0.4724(11) 0.1428(9) 0.0472(9) 0.027(4) Uani 0.441(12) 1 d D U P B 2
N16B N 0.4814(11) 0.2457(9) 0.0750(9) 0.026(4) Uani 0.441(12) 1 d D U P B 2
C22B C 0.4028(10) 0.1654(14) 0.0345(12) 0.027(4) Uani 0.441(12) 1 d D U P B 2
H22B H 0.3591 0.1404 0.0181 0.032 Uiso 0.441(12) 1 calc R U P B 2
C23B C 0.4097(10) 0.2341(13) 0.0508(11) 0.025(4) Uani 0.441(12) 1 d D U P B 2
H23B H 0.3712 0.2662 0.0458 0.030 Uiso 0.441(12) 1 calc R U P B 2
C24B C 0.5205(8) 0.1906(11) 0.0714(11) 0.026(4) Uani 0.441(12) 1 d D U P B 2
C26B C 0.6026(11) 0.180(2) 0.0945(13) 0.026(6) Uani 0.441(12) 1 d D U P B 2
H26D H 0.6134 0.1412 0.1191 0.038 Uiso 0.441(12) 1 calc R U P B 2
H26E H 0.6256 0.2216 0.1138 0.038 Uiso 0.441(12) 1 calc R U P B 2
H26F H 0.6219 0.1712 0.0655 0.038 Uiso 0.441(12) 1 calc R U P B 2
C25 C 0.4889(9) 0.0757(7) 0.0318(7) 0.051(4) Uani 1 1 d D . . . .
H25A H 0.4357 0.0788 0.0158 0.076 Uiso 0.559(12) 1 calc R U P B 1
H25B H 0.5016 0.0385 0.0580 0.076 Uiso 0.559(12) 1 calc R U P B 1
H25C H 0.5101 0.0666 0.0039 0.076 Uiso 0.559(12) 1 calc R U P B 1
H25D H 0.4436 0.0530 0.0105 0.076 Uiso 0.441(12) 1 calc R U P B 2
H25E H 0.5130 0.0485 0.0638 0.076 Uiso 0.441(12) 1 calc R U P B 2
H25F H 0.5213 0.0801 0.0107 0.076 Uiso 0.441(12) 1 calc R U P B 2
C27 C 0.5108(8) 0.3112(6) 0.0978(6) 0.037(3) Uani 1 1 d D . . . .
H27A H 0.5452 0.3247 0.1332 0.044 Uiso 0.559(12) 1 d R U P B 1
H27B H 0.4607 0.3131 0.0996 0.044 Uiso 0.559(12) 1 d R U P B 1
H27C H 0.4790 0.3305 0.1166 0.044 Uiso 0.441(12) 1 d R U P B 2
H27D H 0.5598 0.3039 0.1245 0.044 Uiso 0.441(12) 1 d R U P B 2
C28 C 0.5168(10) 0.3610(9) 0.0565(8) 0.058(5) Uani 1 1 d . . . . .
H28A H 0.4739 0.3546 0.0239 0.069 Uiso 1 1 calc R U . . .
H28B H 0.5138 0.4080 0.0697 0.069 Uiso 1 1 calc R U . . .
C29 C 0.5836(11) 0.3567(11) 0.0412(7) 0.063(5) Uani 1 1 d . . . . .
H29A H 0.5870 0.3101 0.0276 0.076 Uiso 1 1 calc R U . . .
H29B H 0.6270 0.3638 0.0734 0.076 Uiso 1 1 calc R U . . .
C30 C 0.5850(13) 0.4094(11) -0.0014(9) 0.083(7) Uani 1 1 d . . . . .
H30A H 0.6305 0.4044 -0.0094 0.125 Uiso 1 1 calc R U . . .
H30B H 0.5823 0.4558 0.0119 0.125 Uiso 1 1 calc R U . . .
H30C H 0.5433 0.4016 -0.0340 0.125 Uiso 1 1 calc R U . . .
N17 N 0.9141(19) 0.0201(16) 0.4245(9) 0.057(5) Uani 0.535(13) 1 d . U P C 1
N18 N 0.7984(16) 0.0265(12) 0.4171(7) 0.050(5) Uani 0.535(13) 1 d . U P C 1
C31 C 0.8815(18) 0.0814(15) 0.3917(11) 0.058(5) Uani 0.535(13) 1 d . U P C 1
H31A H 0.9055 0.1131 0.3761 0.070 Uiso 0.535(13) 1 calc R U P C 1
C32 C 0.816(2) 0.0827(18) 0.3888(12) 0.059(6) Uani 0.535(13) 1 d . U P C 1
H32A H 0.7827 0.1168 0.3702 0.071 Uiso 0.535(13) 1 calc R U P C 1
C33 C 0.8617(19) -0.0092(14) 0.4378(9) 0.059(5) Uani 0.535(13) 1 d . U P C 1
C34 C 0.988(2) 0.0026(18) 0.4361(13) 0.079(8) Uani 0.535(13) 1 d . U P C 1
H34A H 1.0003 -0.0359 0.4612 0.118 Uiso 0.535(13) 1 calc R U P C 1
H34B H 1.0187 0.0421 0.4521 0.118 Uiso 0.535(13) 1 calc R U P C 1
H34C H 0.9966 -0.0105 0.4031 0.118 Uiso 0.535(13) 1 calc R U P C 1
C35 C 0.870(2) -0.0701(15) 0.4695(13) 0.068(8) Uani 0.535(13) 1 d . U P C 1
H35A H 0.9205 -0.0869 0.4787 0.102 Uiso 0.535(13) 1 calc R U P C 1
H35B H 0.8364 -0.1053 0.4492 0.102 Uiso 0.535(13) 1 calc R U P C 1
H35C H 0.8597 -0.0597 0.5022 0.102 Uiso 0.535(13) 1 calc R U P C 1
N17B N 0.8928(18) 0.016(2) 0.4024(8) 0.053(5) Uani 0.465(13) 1 d . U P C 2
N18B N 0.7943(16) -0.0152(16) 0.4197(6) 0.055(5) Uani 0.465(13) 1 d . U P C 2
C31B C 0.896(2) -0.0528(18) 0.4078(11) 0.062(6) Uani 0.465(13) 1 d . U P C 2
H31B H 0.9334 -0.0819 0.4046 0.074 Uiso 0.465(13) 1 calc R U P C 2
C32B C 0.835(2) -0.073(2) 0.4185(11) 0.065(6) Uani 0.465(13) 1 d . U P C 2
H32B H 0.8221 -0.1186 0.4241 0.078 Uiso 0.465(13) 1 calc R U P C 2
C33B C 0.834(2) 0.039(2) 0.4092(7) 0.054(6) Uani 0.465(13) 1 d . U P C 2
C34B C 0.9487(19) 0.0549(19) 0.3910(11) 0.059(7) Uani 0.465(13) 1 d . U P C 2
H34D H 0.9268 0.0818 0.3584 0.088 Uiso 0.465(13) 1 calc R U P C 2
H34E H 0.9850 0.0234 0.3859 0.088 Uiso 0.465(13) 1 calc R U P C 2
H34F H 0.9723 0.0859 0.4208 0.088 Uiso 0.465(13) 1 calc R U P C 2
C35B C 0.8091(19) 0.1096(17) 0.4070(13) 0.049(8) Uani 0.465(13) 1 d . U P C 2
H35D H 0.8511 0.1402 0.4214 0.074 Uiso 0.465(13) 1 calc R U P C 2
H35E H 0.7768 0.1140 0.4283 0.074 Uiso 0.465(13) 1 calc R U P C 2
H35F H 0.7824 0.1220 0.3699 0.074 Uiso 0.465(13) 1 calc R U P C 2
C36 C 0.7281(10) 0.0001(13) 0.4281(7) 0.082(7) Uani 1 1 d . . . . .
H36A H 0.7403 -0.0408 0.4516 0.098 Uiso 0.535(13) 1 d R U P C 1
H36B H 0.7094 0.0362 0.4463 0.098 Uiso 0.535(13) 1 d R U P C 1
H36C H 0.7224 -0.0280 0.4575 0.098 Uiso 0.465(13) 1 d R U P C 2
H36D H 0.7254 0.0492 0.4366 0.098 Uiso 0.465(13) 1 d R U P C 2
C37 C 0.6712(10) -0.0179(9) 0.3760(7) 0.057(5) Uani 1 1 d . . . . .
H37A H 0.6846 -0.0615 0.3627 0.068 Uiso 1 1 calc R U . . .
H37B H 0.6695 0.0182 0.3495 0.068 Uiso 1 1 calc R U . . .
C38 C 0.5952(10) -0.0253(9) 0.3814(7) 0.057(5) Uani 1 1 d . . . . .
H38A H 0.5964 -0.0643 0.4054 0.068 Uiso 1 1 calc R U . . .
H38B H 0.5848 0.0166 0.3985 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5324(13) -0.0367(9) 0.3287(7) 0.071(6) Uani 1 1 d . . . . .
H39A H 0.4859 -0.0376 0.3355 0.106 Uiso 1 1 calc R U . . .
H39B H 0.5394 -0.0804 0.3129 0.106 Uiso 1 1 calc R U . . .
H39C H 0.5317 0.0007 0.3039 0.106 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Se4 2.5282(16) . ?
Sn1 Se3 2.5565(14) . ?
Sn1 Se2 2.5666(14) . ?
Sn1 Se5 2.7122(16) . ?
Sn1 Se1 2.7309(14) . ?
Sn2 Se6 2.5370(15) . ?
Sn2 Se2 2.5419(14) . ?
Sn2 Se7 2.5533(15) . ?
Sn2 Se8 2.6211(15) . ?
Sn2 Se1 2.8422(14) . ?
Sn3 Se9 2.5443(15) . ?
Sn3 Se3 2.5599(15) . ?
Sn3 Se6 2.5623(15) . ?
Sn3 Se10 2.6771(14) . ?
Sn3 Se1 2.7051(14) . ?
Sn4 Se10 2.5100(15) . ?
Sn4 Se13 2.5511(13) . ?
Sn4 Se12 2.5609(14) . ?
Sn4 Se9 2.6570(15) . ?
Sn4 Se11 2.8741(15) . ?
Sn5 Se15 2.4183(15) . ?
Sn5 Se11 2.5239(14) . ?
Sn5 Se14 2.5630(14) . ?
Sn5 Se12 2.5712(15) . ?
Sn6 Se16 2.5112(14) . ?
Sn6 Se13 2.5591(14) . ?
Sn6 Se14 2.5656(14) . ?
Sn6 Se17 2.6644(14) . ?
Sn6 Se11 2.8413(14) . ?
Sn7 Se17 2.5490(15) . ?
Sn7 Se19 2.5552(15) . ?
Sn7 Se20 2.5825(15) . ?
Sn7 Se16 2.6681(14) . ?
Sn7 Se18 2.6941(15) . ?
Sn8 Se5 2.5072(18) 4_666 ?
Sn8 Se21 2.5500(17) . ?
Sn8 Se19 2.5619(15) . ?
Sn8 Se4 2.7038(16) 4_666 ?
Sn8 Se18 2.7661(16) . ?
Sn9 Se20 2.5433(15) . ?
Sn9 Se21 2.5568(17) . ?
Sn9 Se7 2.5898(15) 1_655 ?
Sn9 Se8 2.6220(16) 1_655 ?
Sn9 Se18 2.7710(16) . ?
Se4 Sn8 2.7037(16) 4_465 ?
Se5 Sn8 2.5072(18) 4_465 ?
Se7 Sn9 2.5898(15) 1_455 ?
Se8 Sn9 2.6221(16) 1_455 ?
Mn1 N6 2.20(3) . ?
Mn1 N4 2.21(3) . ?
Mn1 N5B 2.23(2) . ?
Mn1 N4B 2.26(3) . ?
Mn1 N5 2.26(3) . ?
Mn1 N3B 2.27(3) . ?
Mn1 N3 2.27(2) . ?
Mn1 N1B 2.28(3) . ?
Mn1 N2 2.29(2) . ?
Mn1 N1 2.32(2) . ?
Mn1 N2B 2.35(3) . ?
Mn1 N6B 2.36(2) . ?
N1 C1 1.512(18) . ?
N1 H1A 0.9900 . ?
N1 H1B 0.9900 . ?
N2 C2 1.507(18) . ?
N2 H2A 0.9900 . ?
N2 H2B 0.9900 . ?
N3 C3 1.501(18) . ?
N3 H3A 0.9900 . ?
N3 H3B 0.9900 . ?
N4 C4 1.501(18) . ?
N4 H4A 0.9900 . ?
N4 H4B 0.9900 . ?
N5 C5 1.504(18) . ?
N5 H5A 0.9900 . ?
N5 H5B 0.9900 . ?
N6 C6 1.514(18) . ?
N6 H6A 0.9900 . ?
N6 H6B 0.9900 . ?
C1 C2 1.48(2) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.47(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 C6 1.47(2) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
N1B C1B 1.508(18) . ?
N1B H1E 0.9900 . ?
N1B H1F 0.9900 . ?
N2B C2B 1.508(18) . ?
N2B H2E 0.9900 . ?
N2B H2F 0.9900 . ?
N3B C3B 1.535(18) . ?
N3B H3E 0.9900 . ?
N3B H3F 0.9900 . ?
N4B C4B 1.506(18) . ?
N4B H4E 0.9900 . ?
N4B H4F 0.9900 . ?
N5B C5B 1.506(18) . ?
N5B H5E 0.9900 . ?
N5B H5F 0.9900 . ?
N6B C6B 1.521(18) . ?
N6B H6E 0.9900 . ?
N6B H6F 0.9900 . ?
C1B C2B 1.48(2) . ?
C1B H1G 0.9900 . ?
C1B H1H 0.9900 . ?
C2B H2G 0.9900 . ?
C2B H2H 0.9900 . ?
C3B C4B 1.48(2) . ?
C3B H3G 0.9900 . ?
C3B H3H 0.9900 . ?
C4B H4G 0.9900 . ?
C4B H4H 0.9900 . ?
C5B C6B 1.47(2) . ?
C5B H5G 0.9900 . ?
C5B H5H 0.9900 . ?
C6B H6G 0.9900 . ?
C6B H6H 0.9900 . ?
Mn2 N10 2.262(11) . ?
Mn2 N7 2.269(10) . ?
Mn2 N11 2.282(10) . ?
Mn2 N9 2.285(10) . ?
Mn2 N8 2.287(10) . ?
Mn2 N12 2.288(10) . ?
N7 C7 1.497(16) . ?
N7 H7A 0.9900 . ?
N7 H7B 0.9900 . ?
N8 C8 1.461(16) . ?
N8 H8A 0.9900 . ?
N8 H8B 0.9900 . ?
N9 C9 1.485(18) . ?
N9 H9A 0.9900 . ?
N9 H9B 0.9900 . ?
N10 C10 1.490(16) . ?
N10 H10A 0.9900 . ?
N10 H10B 0.9900 . ?
N11 C11 1.473(17) . ?
N11 H11A 0.9900 . ?
N11 H11B 0.9900 . ?
N12 C12 1.459(16) . ?
N12 H12A 0.9900 . ?
N12 H12B 0.9900 . ?
C7 C8 1.516(18) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C9 C10 1.49(2) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 C12 1.530(17) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
N13 C15 1.34(2) . ?
N13 C13 1.38(2) . ?
N13 C16 1.47(2) . ?
N14 C15 1.297(19) . ?
N14 C14 1.36(2) . ?
N14 C18 1.46(2) . ?
C13 C14 1.34(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C17 1.47(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.54(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.43(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.60(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N15 C24 1.329(16) . ?
N15 C22 1.352(16) . ?
N15 C25 1.435(15) . ?
N16 C24 1.338(16) . ?
N16 C23 1.352(16) . ?
N16 C27 1.440(15) . ?
C22 C23 1.383(18) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C24 C26 1.506(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N15B C24B 1.325(17) . ?
N15B C22B 1.355(17) . ?
N15B C25 1.438(16) . ?
N16B C24B 1.339(17) . ?
N16B C23B 1.345(17) . ?
N16B C27 1.447(16) . ?
C22B C23B 1.402(19) . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C26B 1.522(18) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C27 C28 1.50(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9901 . ?
C27 H27D 0.9899 . ?
C28 C29 1.49(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.54(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N17 C33 1.32(5) . ?
N17 C34 1.41(5) . ?
N17 C31 1.49(5) . ?
N18 C33 1.36(4) . ?
N18 C32 1.44(5) . ?
N18 C36 1.58(3) . ?
C31 C32 1.24(5) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C35 1.43(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N17B C33B 1.28(5) . ?
N17B C31B 1.36(5) . ?
N17B C34B 1.44(5) . ?
N18B C32B 1.38(5) . ?
N18B C33B 1.40(5) . ?
N18B C36 1.41(4) . ?
C31B C32B 1.37(5) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B C35B 1.46(5) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36 C37 1.50(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9901 . ?
C36 H36D 0.9898 . ?
C37 C38 1.54(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.54(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
Se4 Sn1 Se3 124.77(5) . . ?
Se4 Sn1 Se2 115.78(5) . . ?
Se3 Sn1 Se2 119.35(6) . . ?
Se4 Sn1 Se5 88.88(5) . . ?
Se3 Sn1 Se5 89.62(5) . . ?
Se2 Sn1 Se5 88.38(5) . . ?
Se4 Sn1 Se1 97.61(5) . . ?
Se3 Sn1 Se1 87.83(4) . . ?
Se2 Sn1 Se1 87.53(4) . . ?
Se5 Sn1 Se1 173.36(6) . . ?
Se6 Sn2 Se2 117.13(6) . . ?
Se6 Sn2 Se7 115.10(6) . . ?
Se2 Sn2 Se7 127.04(5) . . ?
Se6 Sn2 Se8 98.11(5) . . ?
Se2 Sn2 Se8 90.88(5) . . ?
Se7 Sn2 Se8 90.07(5) . . ?
Se6 Sn2 Se1 86.16(5) . . ?
Se2 Sn2 Se1 85.64(4) . . ?
Se7 Sn2 Se1 89.63(5) . . ?
Se8 Sn2 Se1 175.40(5) . . ?
Se9 Sn3 Se3 123.17(5) . . ?
Se9 Sn3 Se6 122.24(6) . . ?
Se3 Sn3 Se6 114.55(6) . . ?
Se9 Sn3 Se10 89.05(5) . . ?
Se3 Sn3 Se10 91.16(5) . . ?
Se6 Sn3 Se10 87.77(5) . . ?
Se9 Sn3 Se1 94.75(5) . . ?
Se3 Sn3 Se1 88.32(4) . . ?
Se6 Sn3 Se1 88.62(5) . . ?
Se10 Sn3 Se1 175.77(5) . . ?
Se10 Sn4 Se13 121.02(5) . . ?
Se10 Sn4 Se12 125.33(5) . . ?
Se13 Sn4 Se12 112.04(5) . . ?
Se10 Sn4 Se9 90.24(5) . . ?
Se13 Sn4 Se9 98.54(5) . . ?
Se12 Sn4 Se9 94.38(5) . . ?
Se10 Sn4 Se11 82.65(4) . . ?
Se13 Sn4 Se11 87.75(4) . . ?
Se12 Sn4 Se11 87.34(4) . . ?
Se9 Sn4 Se11 172.29(5) . . ?
Se15 Sn5 Se11 121.14(6) . . ?
Se15 Sn5 Se14 116.16(5) . . ?
Se11 Sn5 Se14 94.52(4) . . ?
Se15 Sn5 Se12 117.39(5) . . ?
Se11 Sn5 Se12 95.10(5) . . ?
Se14 Sn5 Se12 108.65(5) . . ?
Se16 Sn6 Se13 124.33(5) . . ?
Se16 Sn6 Se14 122.42(5) . . ?
Se13 Sn6 Se14 111.92(5) . . ?
Se16 Sn6 Se17 90.06(5) . . ?
Se13 Sn6 Se17 95.82(5) . . ?
Se14 Sn6 Se17 96.00(5) . . ?
Se16 Sn6 Se11 83.29(4) . . ?
Se13 Sn6 Se11 88.30(4) . . ?
Se14 Sn6 Se11 87.26(4) . . ?
Se17 Sn6 Se11 173.34(5) . . ?
Se17 Sn7 Se19 118.40(5) . . ?
Se17 Sn7 Se20 123.75(5) . . ?
Se19 Sn7 Se20 117.71(5) . . ?
Se17 Sn7 Se16 89.18(4) . . ?
Se19 Sn7 Se16 89.40(5) . . ?
Se20 Sn7 Se16 87.79(5) . . ?
Se17 Sn7 Se18 97.04(5) . . ?
Se19 Sn7 Se18 88.12(5) . . ?
Se20 Sn7 Se18 88.29(5) . . ?
Se16 Sn7 Se18 173.76(5) . . ?
Se5 Sn8 Se21 124.03(6) 4_666 . ?
Se5 Sn8 Se19 123.65(6) 4_666 . ?
Se21 Sn8 Se19 112.31(6) . . ?
Se5 Sn8 Se4 89.51(5) 4_666 4_666 ?
Se21 Sn8 Se4 90.04(5) . 4_666 ?
Se19 Sn8 Se4 89.79(5) . 4_666 ?
Se5 Sn8 Se18 95.99(5) 4_666 . ?
Se21 Sn8 Se18 87.61(5) . . ?
Se19 Sn8 Se18 86.44(4) . . ?
Se4 Sn8 Se18 174.43(6) 4_666 . ?
Se20 Sn9 Se21 112.27(6) . . ?
Se20 Sn9 Se7 119.44(5) . 1_655 ?
Se21 Sn9 Se7 127.97(6) . 1_655 ?
Se20 Sn9 Se8 97.88(5) . 1_655 ?
Se21 Sn9 Se8 89.16(5) . 1_655 ?
Se7 Sn9 Se8 89.26(5) 1_655 1_655 ?
Se20 Sn9 Se18 87.42(5) . . ?
Se21 Sn9 Se18 87.37(5) . . ?
Se7 Sn9 Se18 89.48(5) 1_655 . ?
Se8 Sn9 Se18 174.47(5) 1_655 . ?
Sn3 Se1 Sn1 86.15(4) . . ?
Sn3 Se1 Sn2 85.97(4) . . ?
Sn1 Se1 Sn2 85.37(4) . . ?
Sn2 Se2 Sn1 95.43(5) . . ?
Sn1 Se3 Sn3 93.04(5) . . ?
Sn1 Se4 Sn8 86.15(5) . 4_465 ?
Sn8 Se5 Sn1 86.38(5) 4_465 . ?
Sn2 Se6 Sn3 95.80(5) . . ?
Sn2 Se7 Sn9 87.76(5) . 1_455 ?
Sn2 Se8 Sn9 85.68(5) . 1_455 ?
Sn3 Se9 Sn4 89.81(5) . . ?
Sn4 Se10 Sn3 90.09(5) . . ?
Sn5 Se11 Sn6 85.00(4) . . ?
Sn5 Se11 Sn4 84.48(4) . . ?
Sn6 Se11 Sn4 83.57(4) . . ?
Sn4 Se12 Sn5 90.28(5) . . ?
Sn4 Se13 Sn6 96.36(5) . . ?
Sn5 Se14 Sn6 90.18(4) . . ?
Sn6 Se16 Sn7 90.15(5) . . ?
Sn7 Se17 Sn6 89.43(5) . . ?
Sn7 Se18 Sn8 86.63(4) . . ?
Sn7 Se18 Sn9 86.29(5) . . ?
Sn8 Se18 Sn9 86.74(5) . . ?
Sn7 Se19 Sn8 94.12(5) . . ?
Sn9 Se20 Sn7 93.63(5) . . ?
Sn8 Se21 Sn9 96.24(6) . . ?
N6 Mn1 N4 87.1(11) . . ?
N5B Mn1 N4B 102.2(10) . . ?
N6 Mn1 N5 78.7(9) . . ?
N4 Mn1 N5 157.9(10) . . ?
N5B Mn1 N3B 58.5(9) . . ?
N4B Mn1 N3B 75.2(10) . . ?
N6 Mn1 N3 133.8(9) . . ?
N4 Mn1 N3 67.1(9) . . ?
N5 Mn1 N3 111.4(9) . . ?
N5B Mn1 N1B 133.4(10) . . ?
N4B Mn1 N1B 104.4(11) . . ?
N3B Mn1 N1B 166.6(11) . . ?
N6 Mn1 N2 129.5(8) . . ?
N4 Mn1 N2 141.6(10) . . ?
N5 Mn1 N2 57.9(8) . . ?
N3 Mn1 N2 88.7(7) . . ?
N6 Mn1 N1 108.8(9) . . ?
N4 Mn1 N1 81.6(9) . . ?
N5 Mn1 N1 119.0(9) . . ?
N3 Mn1 N1 104.6(8) . . ?
N2 Mn1 N1 76.1(8) . . ?
N5B Mn1 N2B 106.5(9) . . ?
N4B Mn1 N2B 130.8(10) . . ?
N3B Mn1 N2B 86.8(10) . . ?
N1B Mn1 N2B 83.5(10) . . ?
N5B Mn1 N6B 75.2(8) . . ?
N4B Mn1 N6B 94.1(8) . . ?
N3B Mn1 N6B 127.9(9) . . ?
N1B Mn1 N6B 65.4(10) . . ?
N2B Mn1 N6B 131.4(9) . . ?
C1 N1 Mn1 107(2) . . ?
C1 N1 H1A 110.3 . . ?
Mn1 N1 H1A 110.3 . . ?
C1 N1 H1B 110.3 . . ?
Mn1 N1 H1B 110.3 . . ?
H1A N1 H1B 108.6 . . ?
C2 N2 Mn1 106(2) . . ?
C2 N2 H2A 110.6 . . ?
Mn1 N2 H2A 110.6 . . ?
C2 N2 H2B 110.6 . . ?
Mn1 N2 H2B 110.6 . . ?
H2A N2 H2B 108.7 . . ?
C3 N3 Mn1 109.7(17) . . ?
C3 N3 H3A 109.7 . . ?
Mn1 N3 H3A 109.7 . . ?
C3 N3 H3B 109.7 . . ?
Mn1 N3 H3B 109.7 . . ?
H3A N3 H3B 108.2 . . ?
C4 N4 Mn1 115.1(19) . . ?
C4 N4 H4A 108.5 . . ?
Mn1 N4 H4A 108.5 . . ?
C4 N4 H4B 108.5 . . ?
Mn1 N4 H4B 108.5 . . ?
H4A N4 H4B 107.5 . . ?
C5 N5 Mn1 104.9(18) . . ?
C5 N5 H5A 110.8 . . ?
Mn1 N5 H5A 110.8 . . ?
C5 N5 H5B 110.8 . . ?
Mn1 N5 H5B 110.8 . . ?
H5A N5 H5B 108.8 . . ?
C6 N6 Mn1 110.1(18) . . ?
C6 N6 H6A 109.6 . . ?
Mn1 N6 H6A 109.6 . . ?
C6 N6 H6B 109.6 . . ?
Mn1 N6 H6B 109.6 . . ?
H6A N6 H6B 108.2 . . ?
C2 C1 N1 112(4) . . ?
C2 C1 H1C 109.2 . . ?
N1 C1 H1C 109.2 . . ?
C2 C1 H1D 109.2 . . ?
N1 C1 H1D 109.2 . . ?
H1C C1 H1D 107.9 . . ?
C1 C2 N2 103(3) . . ?
C1 C2 H2C 111.2 . . ?
N2 C2 H2C 111.2 . . ?
C1 C2 H2D 111.2 . . ?
N2 C2 H2D 111.2 . . ?
H2C C2 H2D 109.1 . . ?
C4 C3 N3 97(2) . . ?
C4 C3 H3C 112.4 . . ?
N3 C3 H3C 112.4 . . ?
C4 C3 H3D 112.4 . . ?
N3 C3 H3D 112.4 . . ?
H3C C3 H3D 110.0 . . ?
C3 C4 N4 114(2) . . ?
C3 C4 H4C 108.7 . . ?
N4 C4 H4C 108.7 . . ?
C3 C4 H4D 108.7 . . ?
N4 C4 H4D 108.7 . . ?
H4C C4 H4D 107.6 . . ?
C6 C5 N5 111(3) . . ?
C6 C5 H5C 109.4 . . ?
N5 C5 H5C 109.4 . . ?
C6 C5 H5D 109.4 . . ?
N5 C5 H5D 109.4 . . ?
H5C C5 H5D 108.0 . . ?
C5 C6 N6 105(2) . . ?
C5 C6 H6C 110.6 . . ?
N6 C6 H6C 110.6 . . ?
C5 C6 H6D 110.6 . . ?
N6 C6 H6D 110.6 . . ?
H6C C6 H6D 108.8 . . ?
C1B N1B Mn1 107(3) . . ?
C1B N1B H1E 110.3 . . ?
Mn1 N1B H1E 110.3 . . ?
C1B N1B H1F 110.3 . . ?
Mn1 N1B H1F 110.3 . . ?
H1E N1B H1F 108.5 . . ?
C2B N2B Mn1 99(2) . . ?
C2B N2B H2E 111.9 . . ?
Mn1 N2B H2E 111.9 . . ?
C2B N2B H2F 111.9 . . ?
Mn1 N2B H2F 111.9 . . ?
H2E N2B H2F 109.6 . . ?
C3B N3B Mn1 95.6(19) . . ?
C3B N3B H3E 112.6 . . ?
Mn1 N3B H3E 112.6 . . ?
C3B N3B H3F 112.6 . . ?
Mn1 N3B H3F 112.6 . . ?
H3E N3B H3F 110.1 . . ?
C4B N4B Mn1 104.5(18) . . ?
C4B N4B H4E 110.9 . . ?
Mn1 N4B H4E 110.9 . . ?
C4B N4B H4F 110.9 . . ?
Mn1 N4B H4F 110.9 . . ?
H4E N4B H4F 108.9 . . ?
C5B N5B Mn1 111(2) . . ?
C5B N5B H5E 109.4 . . ?
Mn1 N5B H5E 109.4 . . ?
C5B N5B H5F 109.4 . . ?
Mn1 N5B H5F 109.4 . . ?
H5E N5B H5F 108.0 . . ?
C6B N6B Mn1 104.6(17) . . ?
C6B N6B H6E 110.8 . . ?
Mn1 N6B H6E 110.8 . . ?
C6B N6B H6F 110.8 . . ?
Mn1 N6B H6F 110.8 . . ?
H6E N6B H6F 108.9 . . ?
C2B C1B N1B 112(4) . . ?
C2B C1B H1G 109.2 . . ?
N1B C1B H1G 109.2 . . ?
C2B C1B H1H 109.2 . . ?
N1B C1B H1H 109.2 . . ?
H1G C1B H1H 107.9 . . ?
C1B C2B N2B 124(5) . . ?
C1B C2B H2G 106.4 . . ?
N2B C2B H2G 106.4 . . ?
C1B C2B H2H 106.4 . . ?
N2B C2B H2H 106.4 . . ?
H2G C2B H2H 106.4 . . ?
C4B C3B N3B 126(3) . . ?
C4B C3B H3G 105.9 . . ?
N3B C3B H3G 105.9 . . ?
C4B C3B H3H 105.9 . . ?
N3B C3B H3H 105.9 . . ?
H3G C3B H3H 106.2 . . ?
C3B C4B N4B 104(2) . . ?
C3B C4B H4G 110.9 . . ?
N4B C4B H4G 110.9 . . ?
C3B C4B H4H 110.9 . . ?
N4B C4B H4H 110.9 . . ?
H4G C4B H4H 108.9 . . ?
C6B C5B N5B 100(2) . . ?
C6B C5B H5G 111.8 . . ?
N5B C5B H5G 111.8 . . ?
C6B C5B H5H 111.8 . . ?
N5B C5B H5H 111.8 . . ?
H5G C5B H5H 109.5 . . ?
C5B C6B N6B 117(3) . . ?
C5B C6B H6G 108.0 . . ?
N6B C6B H6G 108.0 . . ?
C5B C6B H6H 108.0 . . ?
N6B C6B H6H 108.0 . . ?
H6G C6B H6H 107.3 . . ?
N10 Mn2 N7 163.0(4) . . ?
N10 Mn2 N11 101.8(4) . . ?
N7 Mn2 N11 91.9(4) . . ?
N10 Mn2 N9 77.4(4) . . ?
N7 Mn2 N9 93.6(4) . . ?
N11 Mn2 N9 86.5(4) . . ?
N10 Mn2 N8 89.5(4) . . ?
N7 Mn2 N8 76.9(4) . . ?
N11 Mn2 N8 168.7(4) . . ?
N9 Mn2 N8 95.8(4) . . ?
N10 Mn2 N12 98.5(4) . . ?
N7 Mn2 N12 94.3(4) . . ?
N11 Mn2 N12 77.1(4) . . ?
N9 Mn2 N12 161.9(4) . . ?
N8 Mn2 N12 101.7(4) . . ?
C7 N7 Mn2 106.1(8) . . ?
C7 N7 H7A 110.5 . . ?
Mn2 N7 H7A 110.5 . . ?
C7 N7 H7B 110.5 . . ?
Mn2 N7 H7B 110.5 . . ?
H7A N7 H7B 108.7 . . ?
C8 N8 Mn2 110.8(8) . . ?
C8 N8 H8A 109.5 . . ?
Mn2 N8 H8A 109.5 . . ?
C8 N8 H8B 109.5 . . ?
Mn2 N8 H8B 109.5 . . ?
H8A N8 H8B 108.1 . . ?
C9 N9 Mn2 105.9(7) . . ?
C9 N9 H9A 110.5 . . ?
Mn2 N9 H9A 110.5 . . ?
C9 N9 H9B 110.5 . . ?
Mn2 N9 H9B 110.6 . . ?
H9A N9 H9B 108.7 . . ?
C10 N10 Mn2 109.8(8) . . ?
C10 N10 H10A 109.7 . . ?
Mn2 N10 H10A 109.7 . . ?
C10 N10 H10B 109.7 . . ?
Mn2 N10 H10B 109.7 . . ?
H10A N10 H10B 108.2 . . ?
C11 N11 Mn2 107.7(7) . . ?
C11 N11 H11A 110.2 . . ?
Mn2 N11 H11A 110.2 . . ?
C11 N11 H11B 110.2 . . ?
Mn2 N11 H11B 110.2 . . ?
H11A N11 H11B 108.5 . . ?
C12 N12 Mn2 109.8(7) . . ?
C12 N12 H12A 109.7 . . ?
Mn2 N12 H12A 109.7 . . ?
C12 N12 H12B 109.7 . . ?
Mn2 N12 H12B 109.7 . . ?
H12A N12 H12B 108.2 . . ?
N7 C7 C8 108.6(10) . . ?
N7 C7 H7C 110.0 . . ?
C8 C7 H7C 110.0 . . ?
N7 C7 H7D 110.0 . . ?
C8 C7 H7D 110.0 . . ?
H7C C7 H7D 108.4 . . ?
N8 C8 C7 109.6(10) . . ?
N8 C8 H8C 109.7 . . ?
C7 C8 H8C 109.7 . . ?
N8 C8 H8D 109.7 . . ?
C7 C8 H8D 109.7 . . ?
H8C C8 H8D 108.2 . . ?
N9 C9 C10 108.9(10) . . ?
N9 C9 H9C 109.9 . . ?
C10 C9 H9C 109.9 . . ?
N9 C9 H9D 109.9 . . ?
C10 C9 H9D 109.9 . . ?
H9C C9 H9D 108.3 . . ?
N10 C10 C9 110.2(11) . . ?
N10 C10 H10C 109.6 . . ?
C9 C10 H10C 109.6 . . ?
N10 C10 H10D 109.6 . . ?
C9 C10 H10D 109.6 . . ?
H10C C10 H10D 108.1 . . ?
N11 C11 C12 108.4(11) . . ?
N11 C11 H11C 110.0 . . ?
C12 C11 H11C 110.0 . . ?
N11 C11 H11D 110.0 . . ?
C12 C11 H11D 110.0 . . ?
H11C C11 H11D 108.4 . . ?
N12 C12 C11 111.2(10) . . ?
N12 C12 H12C 109.4 . . ?
C11 C12 H12C 109.4 . . ?
N12 C12 H12D 109.4 . . ?
C11 C12 H12D 109.4 . . ?
H12C C12 H12D 108.0 . . ?
C15 N13 C13 107.8(14) . . ?
C15 N13 C16 127.5(14) . . ?
C13 N13 C16 124.6(15) . . ?
C15 N14 C14 110.4(15) . . ?
C15 N14 C18 127.4(15) . . ?
C14 N14 C18 122.2(15) . . ?
C14 C13 N13 106.8(17) . . ?
C14 C13 H13A 126.6 . . ?
N13 C13 H13A 126.6 . . ?
C13 C14 N14 106.9(16) . . ?
C13 C14 H14A 126.5 . . ?
N14 C14 H14A 126.5 . . ?
N14 C15 N13 108.0(14) . . ?
N14 C15 C17 129.4(17) . . ?
N13 C15 C17 122.6(15) . . ?
N13 C16 H16A 109.5 . . ?
N13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N14 C18 C19 114.1(16) . . ?
N14 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
N14 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 115(2) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 C21 110(2) . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 N15 C22 111.8(14) . . ?
C24 N15 C25 126.2(15) . . ?
C22 N15 C25 121.9(16) . . ?
C24 N16 C23 110.1(13) . . ?
C24 N16 C27 126.7(15) . . ?
C23 N16 C27 123.2(16) . . ?
N15 C22 C23 105.0(13) . . ?
N15 C22 H22A 127.5 . . ?
C23 C22 H22A 127.5 . . ?
N16 C23 C22 107.1(13) . . ?
N16 C23 H23A 126.5 . . ?
C22 C23 H23A 126.5 . . ?
N15 C24 N16 105.9(11) . . ?
N15 C24 C26 127.0(17) . . ?
N16 C24 C26 127.0(17) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24B N15B C22B 112.0(15) . . ?
C24B N15B C25 126.2(17) . . ?
C22B N15B C25 121.6(19) . . ?
C24B N16B C23B 110.6(15) . . ?
C24B N16B C27 125.9(17) . . ?
C23B N16B C27 123.3(18) . . ?
N15B C22B C23B 104.5(15) . . ?
N15B C22B H22B 127.7 . . ?
C23B C22B H22B 127.7 . . ?
N16B C23B C22B 106.6(15) . . ?
N16B C23B H23B 126.7 . . ?
C22B C23B H23B 126.7 . . ?
N15B C24B N16B 106.1(13) . . ?
N15B C24B C26B 125(2) . . ?
N16B C24B C26B 129(2) . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
N15 C25 H25A 109.5 . . ?
N15 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N15 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N15B C25 H25D 109.5 . . ?
N15B C25 H25E 109.5 . . ?
H25D C25 H25E 109.5 . . ?
N15B C25 H25F 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
N16 C27 C28 111.9(13) . . ?
N16B C27 C28 112.4(15) . . ?
N16 C27 H27A 109.2 . . ?
C28 C27 H27A 109.3 . . ?
N16 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N16B C27 H27C 108.8 . . ?
C28 C27 H27C 109.8 . . ?
N16B C27 H27D 108.9 . . ?
C28 C27 H27D 109.0 . . ?
H27C C27 H27D 107.8 . . ?
C29 C28 C27 116.9(14) . . ?
C29 C28 H28A 108.1 . . ?
C27 C28 H28A 108.1 . . ?
C29 C28 H28B 108.1 . . ?
C27 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C28 C29 C30 113.4(17) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 N17 C34 131(4) . . ?
C33 N17 C31 107(3) . . ?
C34 N17 C31 122(3) . . ?
C33 N18 C32 105(3) . . ?
C33 N18 C36 119(3) . . ?
C32 N18 C36 137(3) . . ?
C32 C31 N17 106(3) . . ?
C32 C31 H31A 126.9 . . ?
N17 C31 H31A 126.9 . . ?
C31 C32 N18 112(4) . . ?
C31 C32 H32A 124.0 . . ?
N18 C32 H32A 124.0 . . ?
N17 C33 N18 110(3) . . ?
N17 C33 C35 125(3) . . ?
N18 C33 C35 125(3) . . ?
N17 C34 H34A 109.5 . . ?
N17 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N17 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33B N17B C31B 110(4) . . ?
C33B N17B C34B 128(4) . . ?
C31B N17B C34B 122(3) . . ?
C32B N18B C33B 105(3) . . ?
C32B N18B C36 137(3) . . ?
C33B N18B C36 118(3) . . ?
N17B C31B C32B 107(3) . . ?
N17B C31B H31B 126.5 . . ?
C32B C31B H31B 126.5 . . ?
C31B C32B N18B 108(3) . . ?
C31B C32B H32B 125.9 . . ?
N18B C32B H32B 125.9 . . ?
N17B C33B N18B 110(3) . . ?
N17B C33B C35B 128(4) . . ?
N18B C33B C35B 121(4) . . ?
N17B C34B H34D 109.5 . . ?
N17B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N17B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
N18B C36 C37 103.4(12) . . ?
C37 C36 N18 108.7(13) . . ?
C37 C36 H36A 110.0 . . ?
N18 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
N18 C36 H36B 110.0 . . ?
H36A C36 H36B 108.3 . . ?
N18B C36 H36C 111.0 . . ?
C37 C36 H36C 111.1 . . ?
N18B C36 H36D 111.2 . . ?
C37 C36 H36D 111.0 . . ?
H36C C36 H36D 109.0 . . ?
C36 C37 C38 111.7(14) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C37 115.0(15) . . ?
C39 C38 H38A 108.5 . . ?
C37 C38 H38A 108.5 . . ?
C39 C38 H38B 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         4.723
_refine_diff_density_min         -3.503
_refine_diff_density_rms         0.257

_shelxl_version_number           2013-2

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

data_compound-4-CD10-7A
_database_code_depnum_ccdc_archive 'CCDC 1042765'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H154 Mn2 N24 Se35 Sn15'
_chemical_formula_sum            'C70 H154 Mn2 N24 Se35 Sn15'
_chemical_formula_weight         5985.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   13.4256(3)
_cell_length_b                   29.9039(10)
_cell_length_c                   19.5845(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.643(3)
_cell_angle_gamma                90
_cell_volume                     7533.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12913
_cell_measurement_theta_min      3.5640
_cell_measurement_theta_max      28.4690

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_F_000             5464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    11.095
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39434
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         28.676
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16584
_reflns_number_gt                12266
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_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.
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2010'

_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     
;
 w=1/[σ²(Fo²)+(0.0200P)²+450.0000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16584
_refine_ls_number_parameters     697
_refine_ls_number_restraints     952
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.013
_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
Sn1 Sn 0.20171(8) 0.69052(5) 0.75434(7) 0.0425(3) Uani 1 1 d . . . . .
Sn2 Sn 0.40398(7) 0.60499(5) 0.75143(7) 0.0406(3) Uani 1 1 d . . . . .
Sn3 Sn 0.13334(7) 0.56882(4) 0.73890(6) 0.0364(3) Uani 1 1 d . . . . .
Sn4 Sn 0.63469(7) 0.54720(4) 0.74434(6) 0.0349(3) Uani 1 1 d . . . . .
Sn5 Sn 0.90050(7) 0.50803(4) 0.74311(6) 0.0314(2) Uani 1 1 d . . . . .
Sn6 Sn 0.69460(8) 0.42513(4) 0.73639(6) 0.0372(3) Uani 1 1 d . . . . .
Sn7 Sn 0.58847(9) 0.31450(5) 0.73641(9) 0.0530(4) Uani 1 1 d . . . . .
Sn8 Sn 0.34847(12) 0.2500 0.67556(12) 0.0528(5) Uani 1 2 d S T P . .
Se1 Se 0.21203(11) 0.62443(7) 0.65717(9) 0.0384(4) Uani 1 1 d . . . . .
Se2 Se 0.39600(13) 0.67843(8) 0.81426(11) 0.0536(5) Uani 1 1 d . . . . .
Se3 Se 0.07780(13) 0.63832(7) 0.79337(11) 0.0472(5) Uani 1 1 d . . . . .
Se4 Se 0.1821(2) 0.7500 0.84832(16) 0.0562(8) Uani 1 2 d S T P . .
Se5 Se 0.1559(2) 0.7500 0.65570(15) 0.0561(7) Uani 1 2 d S T P . .
Se6 Se 0.31725(11) 0.53748(7) 0.79168(10) 0.0435(4) Uani 1 1 d . . . . .
Se7 Se 0.00109(10) 0.52796(6) 0.64087(8) 0.0335(4) Uani 1 1 d . . . . .
Se8 Se 0.07067(11) 0.51842(8) 0.83622(9) 0.0496(5) Uani 1 1 d . . . . .
Se9 Se 0.48813(11) 0.59687(6) 0.65292(9) 0.0378(4) Uani 1 1 d . . . . .
Se10 Se 0.58869(12) 0.58362(9) 0.84746(10) 0.0576(6) Uani 1 1 d . . . . .
Se11 Se 0.78409(11) 0.49042(7) 0.83237(9) 0.0385(4) Uani 1 1 d . . . . .
Se12 Se 0.78095(10) 0.57477(6) 0.69499(9) 0.0310(3) Uani 1 1 d . . . . .
Se13 Se 0.54210(10) 0.47725(6) 0.68338(9) 0.0360(4) Uani 1 1 d . . . . .
Se14 Se 0.84727(11) 0.43308(6) 0.68282(10) 0.0379(4) Uani 1 1 d . . . . .
Se15 Se 0.67948(15) 0.37291(8) 0.83509(11) 0.0548(5) Uani 1 1 d . . . . .
Se16 Se 0.62215(14) 0.36106(7) 0.63928(11) 0.0474(5) Uani 1 1 d . . . . .
Se17 Se 0.49417(19) 0.2500 0.61819(16) 0.0490(7) Uani 1 2 d S T P . .
Se18 Se 0.41006(13) 0.31761(7) 0.75832(13) 0.0525(5) Uani 1 1 d . . . . .
Se19 Se 0.70254(17) 0.2500 0.79575(15) 0.0423(6) Uani 1 2 d S T P . .
Se20 Se 0.1655(7) 0.2500 0.6141(7) 0.055(2) Uani 0.5 2 d S T P . .
Se21 Se 0.1762(9) 0.2689(5) 0.5914(8) 0.065(3) Uani 0.25 1 d . . P . .
Mn1 Mn 0.76376(19) 0.56999(11) 0.42762(17) 0.0521(8) Uani 1 1 d D . . . .
N1 N 0.7725(10) 0.4937(5) 0.4181(8) 0.044(4) Uani 1 1 d . . . . .
H1C H 0.7173 0.4834 0.3756 0.052 Uiso 1 1 calc R U . . .
H1D H 0.8405 0.4853 0.4114 0.052 Uiso 1 1 calc R U . . .
N2 N 0.6896(11) 0.5416(7) 0.5103(8) 0.061(5) Uani 1 1 d . . . . .
H2C H 0.7400 0.5459 0.5585 0.074 Uiso 1 1 calc R U . . .
N3 N 0.6488(15) 0.6240(8) 0.4388(11) 0.094(8) Uani 1 1 d . . . . .
H3C H 0.6821 0.6538 0.4428 0.113 Uiso 1 1 calc R U . . .
H3D H 0.5874 0.6239 0.3963 0.113 Uiso 1 1 calc R U . . .
C1 C 0.7598(13) 0.4712(7) 0.4819(9) 0.044(4) Uani 1 1 d . . . . .
H1A H 0.8239 0.4743 0.5221 0.052 Uiso 1 1 calc R U . . .
H1B H 0.7454 0.4390 0.4724 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6689(13) 0.4937(8) 0.5000(10) 0.055(6) Uani 1 1 d . . . . .
H2A H 0.6043 0.4889 0.4608 0.066 Uiso 1 1 calc R U . . .
H2B H 0.6594 0.4805 0.5440 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5955(16) 0.5667(10) 0.5082(12) 0.081(9) Uani 1 1 d . . . . .
H3A H 0.5383 0.5575 0.4662 0.098 Uiso 1 1 calc R U . . .
H3B H 0.5741 0.5605 0.5516 0.098 Uiso 1 1 calc R U . . .
C4 C 0.616(2) 0.6143(12) 0.5040(12) 0.097(11) Uani 1 1 d . . . . .
H4A H 0.6718 0.6236 0.5468 0.116 Uiso 1 1 calc R U . . .
H4B H 0.5527 0.6316 0.5026 0.116 Uiso 1 1 calc R U . . .
N4 N 0.8644(17) 0.6109(9) 0.5250(13) 0.051(5) Uani 0.56(2) 1 d D U P A 1
H4C H 0.8217 0.6338 0.5400 0.061 Uiso 0.56(2) 1 calc R U P A 1
H4D H 0.8954 0.5909 0.5659 0.061 Uiso 0.56(2) 1 calc R U P A 1
N5 N 0.9159(14) 0.5783(10) 0.3970(14) 0.053(4) Uani 0.56(2) 1 d D U P A 1
H5B H 0.9427 0.5489 0.3857 0.064 Uiso 0.56(2) 1 calc R U P A 1
N6 N 0.694(3) 0.577(3) 0.3056(10) 0.048(5) Uani 0.56(2) 1 d D U P A 1
H6C H 0.6546 0.5496 0.2848 0.058 Uiso 0.56(2) 1 calc R U P A 1
H6D H 0.6468 0.6031 0.2934 0.058 Uiso 0.56(2) 1 calc R U P A 1
C5 C 0.946(2) 0.6321(11) 0.4992(19) 0.054(5) Uani 0.56(2) 1 d D U P A 1
H5A H 1.0024 0.6429 0.5407 0.065 Uiso 0.56(2) 1 calc R U P A 1
H5C H 0.9165 0.6585 0.4699 0.065 Uiso 0.56(2) 1 calc R U P A 1
C6 C 0.993(2) 0.6015(13) 0.4555(18) 0.054(4) Uani 0.56(2) 1 d D U P A 1
H6A H 1.0400 0.6192 0.4350 0.065 Uiso 0.56(2) 1 calc R U P A 1
H6B H 1.0362 0.5787 0.4875 0.065 Uiso 0.56(2) 1 calc R U P A 1
C7 C 0.878(2) 0.6061(12) 0.3322(18) 0.051(4) Uani 0.56(2) 1 d D U P A 1
H7A H 0.9340 0.6108 0.3097 0.061 Uiso 0.56(2) 1 calc R U P A 1
H7B H 0.8553 0.6357 0.3452 0.061 Uiso 0.56(2) 1 calc R U P A 1
C8 C 0.787(2) 0.5829(15) 0.281(2) 0.051(5) Uani 0.56(2) 1 d D U P A 1
H8A H 0.7669 0.6003 0.2357 0.061 Uiso 0.56(2) 1 calc R U P A 1
H8B H 0.8105 0.5531 0.2695 0.061 Uiso 0.56(2) 1 calc R U P A 1
N4B N 0.9028(19) 0.6055(13) 0.5101(17) 0.053(5) Uani 0.44(2) 1 d D U P A 2
H4BA H 0.8832 0.6366 0.5179 0.064 Uiso 0.44(2) 1 calc R U P A 2
H4BB H 0.9194 0.5895 0.5563 0.064 Uiso 0.44(2) 1 calc R U P A 2
N5B N 0.890(2) 0.5872(13) 0.3726(16) 0.053(4) Uani 0.44(2) 1 d D U P A 2
H5BC H 0.9253 0.5585 0.3674 0.064 Uiso 0.44(2) 1 calc R U P A 2
N6B N 0.693(4) 0.573(4) 0.3052(10) 0.049(5) Uani 0.44(2) 1 d D U P A 2
H6BC H 0.6519 0.5452 0.2906 0.058 Uiso 0.44(2) 1 calc R U P A 2
H6BD H 0.6434 0.5981 0.2945 0.058 Uiso 0.44(2) 1 calc R U P A 2
C5B C 0.995(3) 0.606(2) 0.483(2) 0.053(5) Uani 0.44(2) 1 d D U P A 2
H5BA H 1.0252 0.5752 0.4882 0.064 Uiso 0.44(2) 1 calc R U P A 2
H5BB H 1.0477 0.6260 0.5127 0.064 Uiso 0.44(2) 1 calc R U P A 2
C6B C 0.973(2) 0.6197(13) 0.4060(19) 0.051(4) Uani 0.44(2) 1 d D U P A 2
H6BA H 0.9475 0.6510 0.3986 0.061 Uiso 0.44(2) 1 calc R U P A 2
H6BB H 1.0344 0.6162 0.3884 0.061 Uiso 0.44(2) 1 calc R U P A 2
C7B C 0.850(3) 0.6065(15) 0.300(2) 0.051(5) Uani 0.44(2) 1 d D U P A 2
H7BA H 0.9063 0.6072 0.2764 0.061 Uiso 0.44(2) 1 calc R U P A 2
H7BB H 0.8257 0.6375 0.3030 0.061 Uiso 0.44(2) 1 calc R U P A 2
C8B C 0.762(3) 0.5776(18) 0.258(3) 0.049(5) Uani 0.44(2) 1 d D U P A 2
H8BA H 0.7244 0.5921 0.2127 0.058 Uiso 0.44(2) 1 calc R U P A 2
H8BB H 0.7875 0.5480 0.2481 0.058 Uiso 0.44(2) 1 calc R U P A 2
N11 N 0.378(2) 0.7500 0.5838(19) 0.225(15) Uiso 1 2 d DS U P . .
N12 N 0.285(2) 0.7500 0.4703(18) 0.229(14) Uiso 1 2 d DS U P . .
C27 C 0.367(4) 0.7935(3) 0.562(2) 0.224(15) Uiso 0.5 1 d D U P . .
C28 C 0.308(4) 0.7936(3) 0.490(2) 0.227(15) Uiso 0.5 1 d D U P . .
C29 C 0.327(3) 0.7229(3) 0.5278(19) 0.225(15) Uiso 0.5 1 d D U P . .
C30 C 0.427(4) 0.7257(13) 0.647(2) 0.227(16) Uiso 0.5 1 d D U P . .
C31 C 0.320(7) 0.6713(5) 0.529(2) 0.226(15) Uiso 0.5 1 d D U P . .
C32 C 0.225(3) 0.7500 0.3977(19) 0.228(15) Uiso 1 2 d DS U P . .
C33 C 0.110(3) 0.7500 0.398(2) 0.233(15) Uiso 1 2 d DS U P . .
C34 C 0.059(4) 0.7500 0.316(2) 0.234(17) Uiso 1 2 d DS U P . .
C35 C 0.081(8) 0.7008(14) 0.300(3) 0.22(2) Uiso 0.5 1 d D U P . .
N13 N 0.829(3) 0.7450(7) 0.6945(19) 0.45(3) Uiso 0.5 1 d D U P . .
N14 N 0.726(4) 0.7129(4) 0.748(2) 0.45(3) Uiso 0.5 1 d D U P . .
C36 C 0.853(4) 0.6991(9) 0.700(3) 0.45(3) Uiso 0.5 1 d D U P . .
C37 C 0.785(5) 0.6786(5) 0.735(3) 0.45(3) Uiso 0.5 1 d D U P . .
C38 C 0.751(3) 0.7500 0.725(2) 0.45(3) Uiso 1 2 d DS U P . .
C39 C 0.858(5) 0.7859(11) 0.669(3) 0.45(3) Uiso 0.5 1 d D U P . .
C40 C 0.708(5) 0.7919(5) 0.729(4) 0.45(3) Uiso 0.5 1 d D U P . .
C41 C 0.654(5) 0.7046(6) 0.781(3) 0.45(3) Uiso 0.5 1 d D U P . .
C42 C 0.615(4) 0.7500 0.802(4) 0.45(3) Uiso 1 2 d DS U P . .
C43 C 0.676(9) 0.7500 0.882(3) 0.45(3) Uiso 1 2 d DS U P . .
C44 C 0.711(9) 0.7997(9) 0.889(4) 0.45(3) Uiso 0.5 1 d D U P . .
N7 N 0.632(3) 0.4635(11) 0.9769(17) 0.139(8) Uiso 0.5 1 d D U P B 1
N8 N 0.517(2) 0.4084(12) 0.9491(18) 0.143(7) Uiso 0.5 1 d D U P B 1
C9 C 0.546(3) 0.4807(13) 0.924(2) 0.138(8) Uiso 0.5 1 d D U P B 1
C10 C 0.472(3) 0.4452(15) 0.906(2) 0.138(8) Uiso 0.5 1 d D U P B 1
C11 C 0.609(2) 0.4218(11) 0.9884(17) 0.139(8) Uiso 0.5 1 d D U P B 1
C12 C 0.709(3) 0.4969(14) 0.998(3) 0.106(12) Uiso 0.5 1 d D U P B 1
C13 C 0.678(3) 0.3944(14) 1.038(3) 0.124(11) Uiso 0.5 1 d D U P B 1
C14 C 0.492(3) 0.3636(13) 0.961(3) 0.143(8) Uiso 0.5 1 d D U P B 1
C15 C 0.378(4) 0.364(2) 0.965(4) 0.147(8) Uiso 0.5 1 d D U P B 1
C16 C 0.337(6) 0.317(2) 0.971(4) 0.153(9) Uiso 0.5 1 d D U P B 1
C17 C 0.254(6) 0.308(3) 1.012(5) 0.161(15) Uiso 0.5 1 d D U P B 1
N7B N 0.631(3) 0.4351(8) 0.9891(19) 0.138(8) Uiso 0.5 1 d D U P C 2
N8B N 0.594(2) 0.3630(6) 0.9918(18) 0.146(7) Uiso 0.5 1 d D U P C 2
C9B C 0.716(3) 0.4152(12) 1.040(2) 0.137(8) Uiso 0.5 1 d D U P C 2
C10B C 0.692(3) 0.3688(12) 1.042(2) 0.142(8) Uiso 0.5 1 d D U P C 2
C11B C 0.564(2) 0.4021(6) 0.9640(17) 0.140(8) Uiso 0.5 1 d D U P C 2
C12B C 0.652(4) 0.4816(9) 0.986(3) 0.144(12) Uiso 0.5 1 d D U P C 2
C13B C 0.470(3) 0.4099(11) 0.912(3) 0.145(11) Uiso 0.5 1 d D U P C 2
C14B C 0.526(3) 0.3266(4) 0.967(3) 0.146(8) Uiso 0.5 1 d D U P C 2
C15B C 0.601(4) 0.2918(7) 0.949(3) 0.150(9) Uiso 0.5 1 d D U P C 2
C16B C 0.551(4) 0.2500 0.973(3) 0.161(10) Uiso 1 2 d DS U P C 2
C17B C 0.646(5) 0.2189(14) 0.981(5) 0.160(13) Uiso 0.5 1 d D U P C 2
N9 N 0.045(4) 0.3812(16) 1.046(2) 0.212(10) Uiso 0.5 1 d D U P D 1
N10 N -0.014(3) 0.3736(13) 0.929(2) 0.208(10) Uiso 0.5 1 d D U P D 1
C18 C -0.043(5) 0.3536(19) 1.033(3) 0.210(10) Uiso 0.5 1 d D U P D 1
C19 C -0.080(4) 0.3488(19) 0.958(3) 0.211(10) Uiso 0.5 1 d D U P D 1
C20 C 0.058(3) 0.3920(13) 0.983(3) 0.210(11) Uiso 0.5 1 d D U P D 1
C21 C 0.111(7) 0.396(3) 1.112(4) 0.203(14) Uiso 0.5 1 d D U P D 1
C22 C 0.139(4) 0.420(2) 0.971(4) 0.207(13) Uiso 0.5 1 d D U P D 1
C23 C -0.002(5) 0.3845(19) 0.861(3) 0.207(11) Uiso 0.5 1 d D U P D 1
C24 C 0.006(4) 0.338(2) 0.827(3) 0.210(11) Uiso 0.5 1 d D U P D 1
C25 C 0.126(4) 0.335(3) 0.848(6) 0.211(13) Uiso 0.5 1 d D U P D 1
C26 C 0.137(7) 0.288(3) 0.816(6) 0.22(2) Uiso 0.5 1 d D U P D 1
N9B N 0.020(4) 0.4020(17) 0.986(3) 0.212(11) Uiso 0.5 1 d D U P E 2
N10B N -0.011(4) 0.3396(17) 1.037(3) 0.212(10) Uiso 0.5 1 d D U P E 2
C18B C -0.054(5) 0.379(2) 0.936(3) 0.212(11) Uiso 0.5 1 d D U P E 2
C19B C -0.074(4) 0.339(2) 0.968(3) 0.210(10) Uiso 0.5 1 d D U P E 2
C20B C 0.049(3) 0.3784(18) 1.050(3) 0.211(11) Uiso 0.5 1 d D U P E 2
C21B C 0.078(6) 0.442(2) 0.995(6) 0.217(14) Uiso 0.5 1 d D U P E 2
C22B C 0.122(7) 0.381(4) 1.127(3) 0.203(14) Uiso 0.5 1 d D U P E 2
C23B C 0.009(6) 0.311(2) 1.097(4) 0.213(11) Uiso 0.5 1 d D U P E 2
C24B C 0.081(7) 0.270(3) 1.106(5) 0.212(11) Uiso 0.5 1 d D U P E 2
C25B C 0.037(7) 0.2500 1.030(5) 0.218(12) Uiso 1 2 d DS U P E 2
C26B C -0.057(7) 0.218(3) 1.003(6) 0.213(13) Uiso 0.5 1 d D U P E 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
Sn1 Se3 2.553(2) . ?
Sn1 Se2 2.561(2) . ?
Sn1 Se5 2.568(2) . ?
Sn1 Se4 2.626(2) . ?
Sn1 Se1 2.774(2) . ?
Sn2 Se9 2.5111(19) . ?
Sn2 Se2 2.535(2) . ?
Sn2 Se6 2.565(2) . ?
Sn2 Se10 2.725(2) . ?
Sn2 Se1 2.7679(19) . ?
Sn3 Se7 2.526(2) . ?
Sn3 Se3 2.543(2) . ?
Sn3 Se6 2.5654(18) . ?
Sn3 Se1 2.722(2) . ?
Sn3 Se8 2.744(2) . ?
Sn4 Se10 2.522(2) . ?
Sn4 Se13 2.549(2) . ?
Sn4 Se12 2.5607(17) . ?
Sn4 Se9 2.695(2) . ?
Sn4 Se11 2.810(2) . ?
Sn5 Se8 2.5010(19) 1_655 ?
Sn5 Se14 2.539(2) . ?
Sn5 Se12 2.5652(19) . ?
Sn5 Se11 2.7093(18) . ?
Sn5 Se7 2.7815(18) 1_655 ?
Sn6 Se15 2.538(2) . ?
Sn6 Se13 2.5460(19) . ?
Sn6 Se14 2.5671(18) . ?
Sn6 Se16 2.678(2) . ?
Sn6 Se11 2.738(2) . ?
Sn7 Se16 2.501(2) . ?
Sn7 Se19 2.5291(19) . ?
Sn7 Se18 2.553(2) . ?
Sn7 Se15 2.632(3) . ?
Sn7 Se17 3.001(3) . ?
Sn8 Se20 2.406(10) . ?
Sn8 Se21 2.491(12) . ?
Sn8 Se21 2.491(12) 4_565 ?
Sn8 Se17 2.520(3) . ?
Sn8 Se18 2.575(3) . ?
Sn8 Se18 2.575(3) 4_565 ?
Se4 Sn1 2.626(2) 4_575 ?
Se5 Sn1 2.568(2) 4_575 ?
Se7 Sn5 2.7816(18) 1_455 ?
Se8 Sn5 2.5010(19) 1_455 ?
Se17 Sn7 3.001(3) 4_565 ?
Se19 Sn7 2.5291(19) 4_565 ?
Se20 Se21 0.759(14) 4_565 ?
Se20 Se21 0.759(14) . ?
Se21 Se21 1.13(3) 4_565 ?
Mn1 N3 2.286(17) . ?
Mn1 N2 2.293(18) . ?
Mn1 N1 2.296(16) . ?
Mn1 N5 2.301(17) . ?
Mn1 N5B 2.311(18) . ?
Mn1 N6 2.314(17) . ?
Mn1 N6B 2.314(17) . ?
Mn1 N4 2.34(2) . ?
Mn1 N4B 2.34(2) . ?
N1 C1 1.47(2) . ?
N1 H1C 0.9900 . ?
N1 H1D 0.9900 . ?
N2 C2 1.46(3) . ?
N2 C3 1.46(2) . ?
N2 H2C 1.0000 . ?
N3 C4 1.49(3) . ?
N3 H3C 0.9900 . ?
N3 H3D 0.9900 . ?
C1 C2 1.52(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.46(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 C5 1.480(15) . ?
N4 H4C 0.9900 . ?
N4 H4D 0.9900 . ?
N5 C7 1.479(15) . ?
N5 C6 1.481(15) . ?
N5 H5B 1.0000 . ?
N6 C8 1.483(15) . ?
N6 H6C 0.9900 . ?
N6 H6D 0.9900 . ?
C5 C6 1.51(3) . ?
C5 H5A 0.9900 . ?
C5 H5C 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.51(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4B C5B 1.481(15) . ?
N4B H4BA 0.9900 . ?
N4B H4BB 0.9900 . ?
N5B C6B 1.482(15) . ?
N5B C7B 1.482(15) . ?
N5B H5BC 1.0000 . ?
N6B C8B 1.482(15) . ?
N6B H6BC 0.9900 . ?
N6B H6BD 0.9900 . ?
C5B C6B 1.51(3) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.51(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
N11 C27 1.367(10) . ?
N11 C27 1.367(10) 4_575 ?
N11 C29 1.378(9) . ?
N11 C29 1.378(9) 4_575 ?
N11 C30 1.424(10) 4_575 ?
N11 C30 1.425(10) . ?
N12 C28 1.371(10) . ?
N12 C28 1.371(10) 4_575 ?
N12 C29 1.374(9) 4_575 ?
N12 C29 1.374(9) . ?
N12 C32 1.419(10) . ?
C27 C29 0.87(2) 4_575 ?
C27 C31 1.30(3) 4_575 ?
C27 C28 1.399(10) . ?
C27 C30 1.74(3) 4_575 ?
C28 C29 0.86(2) 4_575 ?
C28 C31 1.28(3) 4_575 ?
C29 C28 0.86(2) 4_575 ?
C29 C27 0.87(2) 4_575 ?
C29 C31 1.546(10) . ?
C29 C29 1.622(18) 4_575 ?
C30 C30 1.45(8) 4_575 ?
C30 C27 1.74(3) 4_575 ?
C31 C28 1.28(3) 4_575 ?
C31 C27 1.30(3) 4_575 ?
C32 C33 1.544(10) . ?
C33 C34 1.552(10) . ?
C34 C35 1.548(10) 4_575 ?
C34 C35 1.548(10) . ?
N13 N13 0.30(4) 4_575 ?
N13 C39 1.17(3) 4_575 ?
N13 C38 1.345(8) . ?
N13 C36 1.408(9) . ?
N13 C39 1.418(10) . ?
N13 C36 1.70(4) 4_575 ?
N14 C40 0.41(8) 4_575 ?
N14 C38 1.278(8) . ?
N14 C41 1.328(8) . ?
N14 C37 1.364(9) . ?
C36 C39 0.77(6) 4_575 ?
C36 C37 1.428(10) . ?
C36 N13 1.70(4) 4_575 ?
C37 C40 1.35(7) 4_575 ?
C38 N14 1.278(8) 4_575 ?
C38 N13 1.345(8) 4_575 ?
C38 C40 1.394(8) 4_575 ?
C38 C40 1.394(8) . ?
C39 C36 0.77(6) 4_575 ?
C39 N13 1.17(3) 4_575 ?
C40 N14 0.41(8) 4_575 ?
C40 C37 1.35(7) 4_575 ?
C40 C41 1.40(4) 4_575 ?
C41 C40 1.40(4) 4_575 ?
C41 C42 1.552(10) . ?
C42 C43 1.550(10) . ?
C42 C41 1.552(10) 4_575 ?
C43 C44 1.550(10) 4_575 ?
C43 C44 1.550(10) . ?
C44 C17 1.88(10) 2_657 ?
N7 C11 1.319(9) . ?
N7 C9 1.408(9) . ?
N7 C12 1.415(10) . ?
N8 C11 1.315(9) . ?
N8 C10 1.414(10) . ?
N8 C14 1.417(10) . ?
C9 C10 1.425(10) . ?
C11 C13 1.399(8) . ?
C14 C15 1.549(10) . ?
C15 C16 1.550(10) . ?
C16 C17 1.551(10) . ?
C17 C44 1.88(10) 2_647 ?
N7B C11B 1.331(8) . ?
N7B C9B 1.415(10) . ?
N7B C12B 1.424(10) . ?
N8B C11B 1.305(8) . ?
N8B C10B 1.411(10) . ?
N8B C14B 1.415(10) . ?
C9B C10B 1.423(10) . ?
C11B C13B 1.400(8) . ?
C14B C15B 1.551(10) . ?
C15B C17B 0.80(10) 4_565 ?
C15B C16B 1.549(10) . ?
C16B C15B 1.549(10) 4_565 ?
C16B C17B 1.552(10) 4_565 ?
C16B C17B 1.552(10) . ?
C17B C15B 0.80(10) 4_565 ?
C17B C17B 1.86(8) 4_565 ?
N9 C20 1.335(9) . ?
N9 C18 1.399(10) . ?
N9 C21 1.419(10) . ?
N10 C20 1.338(9) . ?
N10 C19 1.399(10) . ?
N10 C23 1.416(10) . ?
C18 C19 1.416(10) . ?
C20 C22 1.442(9) . ?
C23 C24 1.554(10) . ?
C24 C25 1.551(10) . ?
C25 C26 1.549(10) . ?
N9B C18B 1.376(10) . ?
N9B C20B 1.391(9) . ?
N9B C21B 1.421(10) . ?
N10B C19B 1.374(10) . ?
N10B C20B 1.392(9) . ?
N10B C23B 1.420(10) . ?
N10B C26B 1.88(11) 4_565 ?
C18B C19B 1.408(10) . ?
C19B C26B 1.82(11) 4_565 ?
C20B C22B 1.548(10) . ?
C23B C24B 1.549(10) . ?
C23B C26B 2.00(13) 4_565 ?
C24B C24B 1.18(15) 4_565 ?
C24B C25B 1.553(10) . ?
C25B C24B 1.553(10) 4_565 ?
C25B C26B 1.555(10) 4_565 ?
C25B C26B 1.555(10) . ?
C26B C19B 1.82(11) 4_565 ?
C26B N10B 1.88(11) 4_565 ?
C26B C26B 1.9(2) 4_565 ?
C26B C23B 2.00(13) 4_565 ?

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
Se3 Sn1 Se2 116.23(9) . . ?
Se3 Sn1 Se5 127.77(9) . . ?
Se2 Sn1 Se5 115.84(10) . . ?
Se3 Sn1 Se4 89.98(7) . . ?
Se2 Sn1 Se4 93.88(9) . . ?
Se5 Sn1 Se4 90.43(8) . . ?
Se3 Sn1 Se1 86.25(7) . . ?
Se2 Sn1 Se1 88.24(6) . . ?
Se5 Sn1 Se1 91.48(7) . . ?
Se4 Sn1 Se1 176.20(8) . . ?
Se9 Sn2 Se2 123.20(8) . . ?
Se9 Sn2 Se6 120.25(8) . . ?
Se2 Sn2 Se6 116.54(8) . . ?
Se9 Sn2 Se10 89.24(6) . . ?
Se2 Sn2 Se10 91.42(7) . . ?
Se6 Sn2 Se10 90.39(8) . . ?
Se9 Sn2 Se1 92.62(6) . . ?
Se2 Sn2 Se1 88.92(7) . . ?
Se6 Sn2 Se1 87.27(6) . . ?
Se10 Sn2 Se1 177.53(8) . . ?
Se7 Sn3 Se3 119.17(7) . . ?
Se7 Sn3 Se6 121.03(7) . . ?
Se3 Sn3 Se6 119.57(8) . . ?
Se7 Sn3 Se1 98.93(6) . . ?
Se3 Sn3 Se1 87.55(7) . . ?
Se6 Sn3 Se1 88.24(6) . . ?
Se7 Sn3 Se8 88.49(6) . . ?
Se3 Sn3 Se8 88.42(7) . . ?
Se6 Sn3 Se8 88.33(7) . . ?
Se1 Sn3 Se8 172.56(7) . . ?
Se10 Sn4 Se13 122.08(7) . . ?
Se10 Sn4 Se12 123.60(8) . . ?
Se13 Sn4 Se12 114.29(6) . . ?
Se10 Sn4 Se9 89.67(7) . . ?
Se13 Sn4 Se9 88.61(6) . . ?
Se12 Sn4 Se9 93.71(6) . . ?
Se10 Sn4 Se11 93.73(7) . . ?
Se13 Sn4 Se11 87.61(6) . . ?
Se12 Sn4 Se11 86.35(5) . . ?
Se9 Sn4 Se11 175.88(7) . . ?
Se8 Sn5 Se14 121.70(8) 1_655 . ?
Se8 Sn5 Se12 121.06(8) 1_655 . ?
Se14 Sn5 Se12 116.93(6) . . ?
Se8 Sn5 Se11 97.42(6) 1_655 . ?
Se14 Sn5 Se11 89.48(6) . . ?
Se12 Sn5 Se11 88.42(6) . . ?
Se8 Sn5 Se7 88.15(6) 1_655 1_655 ?
Se14 Sn5 Se7 89.10(6) . 1_655 ?
Se12 Sn5 Se7 87.16(6) . 1_655 ?
Se11 Sn5 Se7 174.16(6) . 1_655 ?
Se15 Sn6 Se13 117.19(7) . . ?
Se15 Sn6 Se14 128.00(7) . . ?
Se13 Sn6 Se14 114.81(7) . . ?
Se15 Sn6 Se16 90.50(8) . . ?
Se13 Sn6 Se16 93.57(7) . . ?
Se14 Sn6 Se16 86.91(7) . . ?
Se15 Sn6 Se11 91.77(7) . . ?
Se13 Sn6 Se11 89.25(7) . . ?
Se14 Sn6 Se11 88.27(6) . . ?
Se16 Sn6 Se11 175.10(7) . . ?
Se16 Sn7 Se19 123.82(9) . . ?
Se16 Sn7 Se18 119.36(8) . . ?
Se19 Sn7 Se18 115.11(9) . . ?
Se16 Sn7 Se15 92.40(8) . . ?
Se19 Sn7 Se15 94.36(8) . . ?
Se18 Sn7 Se15 96.48(8) . . ?
Se16 Sn7 Se17 84.22(8) . . ?
Se19 Sn7 Se17 86.02(7) . . ?
Se18 Sn7 Se17 86.81(8) . . ?
Se15 Sn7 Se17 176.14(8) . . ?
Se20 Sn8 Se21 17.7(3) . . ?
Se20 Sn8 Se21 17.7(3) . 4_565 ?
Se21 Sn8 Se21 26.3(7) . 4_565 ?
Se20 Sn8 Se17 126.1(3) . . ?
Se21 Sn8 Se17 113.4(4) . . ?
Se21 Sn8 Se17 113.4(4) 4_565 . ?
Se20 Sn8 Se18 114.36(17) . . ?
Se21 Sn8 Se18 108.0(4) . . ?
Se21 Sn8 Se18 131.7(3) 4_565 . ?
Se17 Sn8 Se18 97.49(7) . . ?
Se20 Sn8 Se18 114.36(17) . 4_565 ?
Se21 Sn8 Se18 131.7(3) . 4_565 ?
Se21 Sn8 Se18 108.0(4) 4_565 4_565 ?
Se17 Sn8 Se18 97.49(7) . 4_565 ?
Se18 Sn8 Se18 103.47(12) . 4_565 ?
Sn3 Se1 Sn2 85.62(6) . . ?
Sn3 Se1 Sn1 85.86(6) . . ?
Sn2 Se1 Sn1 84.95(6) . . ?
Sn2 Se2 Sn1 94.53(7) . . ?
Sn3 Se3 Sn1 94.57(6) . . ?
Sn1 Se4 Sn1 85.26(10) . 4_575 ?
Sn1 Se5 Sn1 87.69(11) 4_575 . ?
Sn2 Se6 Sn3 93.32(7) . . ?
Sn3 Se7 Sn5 86.39(6) . 1_455 ?
Sn5 Se8 Sn3 87.69(6) 1_455 . ?
Sn2 Se9 Sn4 86.93(7) . . ?
Sn4 Se10 Sn2 86.09(6) . . ?
Sn5 Se11 Sn6 85.21(6) . . ?
Sn5 Se11 Sn4 85.93(6) . . ?
Sn6 Se11 Sn4 85.06(6) . . ?
Sn4 Se12 Sn5 94.45(6) . . ?
Sn6 Se13 Sn4 94.82(6) . . ?
Sn5 Se14 Sn6 92.47(7) . . ?
Sn6 Se15 Sn7 88.32(8) . . ?
Sn7 Se16 Sn6 88.06(8) . . ?
Sn8 Se17 Sn7 82.29(8) . 4_565 ?
Sn8 Se17 Sn7 82.29(8) . . ?
Sn7 Se17 Sn7 79.99(9) 4_565 . ?
Sn7 Se18 Sn8 90.75(8) . . ?
Sn7 Se19 Sn7 99.39(10) 4_565 . ?
Se21 Se20 Se21 96(4) 4_565 . ?
Se21 Se20 Sn8 87.5(15) 4_565 . ?
Se21 Se20 Sn8 87.5(15) . . ?
Se20 Se21 Se21 41.8(19) . 4_565 ?
Se20 Se21 Sn8 74.8(15) . . ?
Se21 Se21 Sn8 76.9(3) 4_565 . ?
N3 Mn1 N2 75.7(8) . . ?
N3 Mn1 N1 139.6(8) . . ?
N2 Mn1 N1 74.4(6) . . ?
N3 Mn1 N5 128.5(11) . . ?
N2 Mn1 N5 145.3(8) . . ?
N1 Mn1 N5 91.0(9) . . ?
N3 Mn1 N5B 119.5(12) . . ?
N2 Mn1 N5B 159.5(10) . . ?
N1 Mn1 N5B 97.0(10) . . ?
N3 Mn1 N6 87(2) . . ?
N2 Mn1 N6 129.1(13) . . ?
N1 Mn1 N6 91(3) . . ?
N5 Mn1 N6 81.4(11) . . ?
N3 Mn1 N6B 89(3) . . ?
N2 Mn1 N6B 127.8(16) . . ?
N1 Mn1 N6B 88(3) . . ?
N5B Mn1 N6B 69.3(15) . . ?
N3 Mn1 N4 78.5(9) . . ?
N2 Mn1 N4 83.4(8) . . ?
N1 Mn1 N4 123.7(8) . . ?
N5 Mn1 N4 78.9(9) . . ?
N6 Mn1 N4 140(2) . . ?
N3 Mn1 N4B 92.3(11) . . ?
N2 Mn1 N4B 95.9(10) . . ?
N1 Mn1 N4B 117.2(11) . . ?
N5B Mn1 N4B 71.1(11) . . ?
N6B Mn1 N4B 135(2) . . ?
C1 N1 Mn1 111.3(11) . . ?
C1 N1 H1C 109.4 . . ?
Mn1 N1 H1C 109.4 . . ?
C1 N1 H1D 109.4 . . ?
Mn1 N1 H1D 109.4 . . ?
H1C N1 H1D 108.0 . . ?
C2 N2 C3 111.9(18) . . ?
C2 N2 Mn1 111.7(11) . . ?
C3 N2 Mn1 109.7(16) . . ?
C2 N2 H2C 107.8 . . ?
C3 N2 H2C 107.8 . . ?
Mn1 N2 H2C 107.8 . . ?
C4 N3 Mn1 108.5(14) . . ?
C4 N3 H3C 110.0 . . ?
Mn1 N3 H3C 110.0 . . ?
C4 N3 H3D 110.0 . . ?
Mn1 N3 H3D 110.0 . . ?
H3C N3 H3D 108.4 . . ?
N1 C1 C2 107.0(15) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C1 109.4(15) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 N2 109(2) . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 N3 110(2) . . ?
C3 C4 H4A 109.6 . . ?
N3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
N3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C5 N4 Mn1 104.9(19) . . ?
C5 N4 H4C 110.8 . . ?
Mn1 N4 H4C 110.8 . . ?
C5 N4 H4D 110.8 . . ?
Mn1 N4 H4D 110.8 . . ?
H4C N4 H4D 108.8 . . ?
C7 N5 C6 113(3) . . ?
C7 N5 Mn1 99.7(16) . . ?
C6 N5 Mn1 109.1(19) . . ?
C7 N5 H5B 111.4 . . ?
C6 N5 H5B 111.4 . . ?
Mn1 N5 H5B 111.4 . . ?
C8 N6 Mn1 103(2) . . ?
C8 N6 H6C 111.2 . . ?
Mn1 N6 H6C 111.2 . . ?
C8 N6 H6D 111.2 . . ?
Mn1 N6 H6D 111.2 . . ?
H6C N6 H6D 109.2 . . ?
N4 C5 C6 114(3) . . ?
N4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N4 C5 H5C 108.8 . . ?
C6 C5 H5C 108.8 . . ?
H5A C5 H5C 107.7 . . ?
N5 C6 C5 114(3) . . ?
N5 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
N5 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
N5 C7 C8 109(3) . . ?
N5 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
N5 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N6 C8 C7 115(4) . . ?
N6 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
N6 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C5B N4B Mn1 110(3) . . ?
C5B N4B H4BA 109.8 . . ?
Mn1 N4B H4BA 109.8 . . ?
C5B N4B H4BB 109.8 . . ?
Mn1 N4B H4BB 109.8 . . ?
H4BA N4B H4BB 108.2 . . ?
C6B N5B C7B 101(3) . . ?
C6B N5B Mn1 120(2) . . ?
C7B N5B Mn1 115(2) . . ?
C6B N5B H5BC 106.8 . . ?
C7B N5B H5BC 106.8 . . ?
Mn1 N5B H5BC 106.8 . . ?
C8B N6B Mn1 120(3) . . ?
C8B N6B H6BC 107.3 . . ?
Mn1 N6B H6BC 107.3 . . ?
C8B N6B H6BD 107.3 . . ?
Mn1 N6B H6BD 107.3 . . ?
H6BC N6B H6BD 106.9 . . ?
N4B C5B C6B 114(3) . . ?
N4B C5B H5BA 108.7 . . ?
C6B C5B H5BA 108.7 . . ?
N4B C5B H5BB 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
H5BA C5B H5BB 107.6 . . ?
N5B C6B C5B 100(3) . . ?
N5B C6B H6BA 111.9 . . ?
C5B C6B H6BA 111.9 . . ?
N5B C6B H6BB 111.9 . . ?
C5B C6B H6BB 111.9 . . ?
H6BA C6B H6BB 109.6 . . ?
N5B C7B C8B 108(3) . . ?
N5B C7B H7BA 110.1 . . ?
C8B C7B H7BA 110.1 . . ?
N5B C7B H7BB 110.1 . . ?
C8B C7B H7BB 110.1 . . ?
H7BA C7B H7BB 108.4 . . ?
N6B C8B C7B 105(5) . . ?
N6B C8B H8BA 110.8 . . ?
C7B C8B H8BA 110.8 . . ?
N6B C8B H8BB 110.8 . . ?
C7B C8B H8BB 110.8 . . ?
H8BA C8B H8BB 108.9 . . ?
C27 N11 C27 144.4(18) . 4_575 ?
C27 N11 C29 108.9(9) . . ?
C27 N11 C29 37.1(10) 4_575 . ?
C27 N11 C29 37.1(10) . 4_575 ?
C27 N11 C29 108.9(9) 4_575 4_575 ?
C29 N11 C29 72.1(8) . 4_575 ?
C27 N11 C30 76.9(17) . 4_575 ?
C27 N11 C30 138.0(19) 4_575 4_575 ?
C29 N11 C30 173(2) . 4_575 ?
C29 N11 C30 113.1(16) 4_575 4_575 ?
C27 N11 C30 138.0(19) . . ?
C27 N11 C30 76.9(17) 4_575 . ?
C29 N11 C30 113.1(16) . . ?
C29 N11 C30 173(2) 4_575 . ?
C30 N11 C30 61(3) 4_575 . ?
C28 N12 C28 143.9(18) . 4_575 ?
C28 N12 C29 36.7(10) . 4_575 ?
C28 N12 C29 108.7(9) 4_575 4_575 ?
C28 N12 C29 108.7(9) . . ?
C28 N12 C29 36.7(10) 4_575 . ?
C29 N12 C29 72.4(8) 4_575 . ?
C28 N12 C32 107.6(7) . . ?
C28 N12 C32 107.6(7) 4_575 . ?
C29 N12 C32 143.7(4) 4_575 . ?
C29 N12 C32 143.7(4) . . ?
C29 C27 C31 89(3) 4_575 4_575 ?
C29 C27 N11 72.1(10) 4_575 . ?
C31 C27 N11 157(6) 4_575 . ?
C29 C27 C28 36.2(17) 4_575 . ?
C31 C27 C28 56.8(13) 4_575 . ?
N11 C27 C28 107.4(9) . . ?
C29 C27 C30 124(2) 4_575 4_575 ?
C31 C27 C30 140(4) 4_575 4_575 ?
N11 C27 C30 53.0(11) . 4_575 ?
C28 C27 C30 160.0(14) . 4_575 ?
C29 C28 C31 90(3) 4_575 4_575 ?
C29 C28 N12 71.8(10) 4_575 . ?
C31 C28 N12 158(6) 4_575 . ?
C29 C28 C27 36.6(17) 4_575 . ?
C31 C28 C27 57.5(13) 4_575 . ?
N12 C28 C27 107.5(9) . . ?
C28 C29 C27 107(3) 4_575 4_575 ?
C28 C29 N12 71.5(10) 4_575 . ?
C27 C29 N12 167(7) 4_575 . ?
C28 C29 N11 167(7) 4_575 . ?
C27 C29 N11 70.8(10) 4_575 . ?
N12 C29 N11 107.5(7) . . ?
C28 C29 C31 56(2) 4_575 . ?
C27 C29 C31 57(2) 4_575 . ?
N12 C29 C31 126.3(8) . . ?
N11 C29 C31 126.2(8) . . ?
C28 C29 C29 124.8(13) 4_575 4_575 ?
C27 C29 C29 124.2(13) 4_575 4_575 ?
N12 C29 C29 53.8(4) . 4_575 ?
N11 C29 C29 53.9(4) . 4_575 ?
C31 C29 C29 176(2) . 4_575 ?
N11 C30 C30 59.4(17) . 4_575 ?
N11 C30 C27 50.1(8) . 4_575 ?
C30 C30 C27 109.4(11) 4_575 4_575 ?
C28 C31 C27 65.7(19) 4_575 4_575 ?
C28 C31 C29 34.0(10) 4_575 . ?
C27 C31 C29 34.4(10) 4_575 . ?
N12 C32 C33 106.1(14) . . ?
C32 C33 C34 98.0(13) . . ?
C35 C34 C35 144(10) 4_575 . ?
C35 C34 C33 99.1(13) 4_575 . ?
C35 C34 C33 99.0(13) . . ?
N13 N13 C39 142(2) 4_575 4_575 ?
N13 N13 C38 83.7(8) 4_575 . ?
C39 N13 C38 132(3) 4_575 . ?
N13 N13 C36 167.2(19) 4_575 . ?
C39 N13 C36 33(3) 4_575 . ?
C38 N13 C36 105.4(6) . . ?
N13 N13 C39 30.5(14) 4_575 . ?
C39 N13 C39 112(4) 4_575 . ?
C38 N13 C39 112.8(11) . . ?
C36 N13 C39 141.7(14) . . ?
N13 N13 C36 10.6(17) 4_575 4_575 ?
C39 N13 C36 136(2) 4_575 4_575 ?
C38 N13 C36 91.3(16) . 4_575 ?
C36 N13 C36 157(3) . 4_575 ?
C39 N13 C36 27(2) . 4_575 ?
C40 N14 C38 98(5) 4_575 . ?
C40 N14 C41 92(5) 4_575 . ?
C38 N14 C41 129.3(9) . . ?
C40 N14 C37 79(9) 4_575 . ?
C38 N14 C37 111.3(7) . . ?
C41 N14 C37 119.4(8) . . ?
C39 C36 N13 56(2) 4_575 . ?
C39 C36 C37 147(5) 4_575 . ?
N13 C36 C37 106.9(7) . . ?
C39 C36 N13 56(2) 4_575 4_575 ?
N13 C36 N13 2.2(3) . 4_575 ?
C37 C36 N13 108.4(6) . 4_575 ?
N14 C37 C40 17(3) . 4_575 ?
N14 C37 C36 104.4(6) . . ?
C40 C37 C36 105.0(13) 4_575 . ?
N14 C38 N14 120.5(18) 4_575 . ?
N14 C38 N13 112.0(6) 4_575 4_575 ?
N14 C38 N13 124.5(16) . 4_575 ?
N14 C38 N13 124.5(16) 4_575 . ?
N14 C38 N13 112.0(6) . . ?
N13 C38 N13 12.6(17) 4_575 . ?
N14 C38 C40 127.0(9) 4_575 4_575 ?
N14 C38 C40 17(4) . 4_575 ?
N13 C38 C40 121.0(9) 4_575 4_575 ?
N13 C38 C40 108.5(18) . 4_575 ?
N14 C38 C40 17(4) 4_575 . ?
N14 C38 C40 127.0(9) . . ?
N13 C38 C40 108.5(18) 4_575 . ?
N13 C38 C40 121.0(9) . . ?
C40 C38 C40 128(3) 4_575 . ?
C36 C39 N13 90(3) 4_575 4_575 ?
C36 C39 N13 97(3) 4_575 . ?
N13 C39 N13 7.4(13) 4_575 . ?
N14 C40 C37 84(10) 4_575 4_575 ?
N14 C40 C38 65(2) 4_575 . ?
C37 C40 C38 106(4) 4_575 . ?
N14 C40 C41 71(5) 4_575 4_575 ?
C37 C40 C41 116(5) 4_575 4_575 ?
C38 C40 C41 115(2) . 4_575 ?
N14 C41 C40 17(3) . 4_575 ?
N14 C41 C42 108.2(15) . . ?
C40 C41 C42 114(2) 4_575 . ?
C43 C42 C41 98.5(13) . 4_575 ?
C43 C42 C41 98.5(13) . . ?
C41 C42 C41 122(2) 4_575 . ?
C42 C43 C44 98.6(13) . 4_575 ?
C42 C43 C44 98.6(13) . . ?
C44 C43 C44 147(6) 4_575 . ?
C43 C44 C17 102(4) . 2_657 ?
C11 N7 C9 106.9(9) . . ?
C11 N7 C12 143.6(15) . . ?
C9 N7 C12 109.5(10) . . ?
C11 N8 C10 106.4(9) . . ?
C11 N8 C14 114.8(11) . . ?
C10 N8 C14 138.9(15) . . ?
N7 C9 C10 106.0(9) . . ?
N8 C10 C9 106.5(9) . . ?
N8 C11 N7 114.3(6) . . ?
N8 C11 C13 123.4(9) . . ?
N7 C11 C13 122.3(9) . . ?
N8 C14 C15 106(4) . . ?
C14 C15 C16 112(5) . . ?
C15 C16 C17 121(7) . . ?
C16 C17 C44 123(7) . 2_647 ?
C11B N7B C9B 105.6(8) . . ?
C11B N7B C12B 146.5(15) . . ?
C9B N7B C12B 107.9(10) . . ?
C11B N8B C10B 107.3(9) . . ?
C11B N8B C14B 116.8(11) . . ?
C10B N8B C14B 135.9(15) . . ?
N7B C9B C10B 106.9(9) . . ?
N8B C10B C9B 105.8(9) . . ?
N8B C11B N7B 114.5(6) . . ?
N8B C11B C13B 124.3(9) . . ?
N7B C11B C13B 121.2(9) . . ?
N8B C14B C15B 101.4(9) . . ?
C17B C15B C16B 75(2) 4_565 . ?
C17B C15B C14B 120(4) 4_565 . ?
C16B C15B C14B 96.5(8) . . ?
C15B C16B C15B 108(3) . 4_565 ?
C15B C16B C17B 30(4) . 4_565 ?
C15B C16B C17B 95.7(8) 4_565 4_565 ?
C15B C16B C17B 95.7(8) . . ?
C15B C16B C17B 30(4) 4_565 . ?
C17B C16B C17B 74(4) 4_565 . ?
C15B C17B C16B 75(2) 4_565 . ?
C15B C17B C17B 114(3) 4_565 4_565 ?
C16B C17B C17B 53.2(19) . 4_565 ?
C20 N9 C18 107.3(9) . . ?
C20 N9 C21 124(7) . . ?
C18 N9 C21 129(7) . . ?
C20 N10 C19 107.1(9) . . ?
C20 N10 C23 113.4(11) . . ?
C19 N10 C23 139.5(16) . . ?
N9 C18 C19 106.6(9) . . ?
N10 C19 C18 106.8(9) . . ?
N9 C20 N10 112.3(7) . . ?
N9 C20 C22 126.7(8) . . ?
N10 C20 C22 121.0(7) . . ?
N10 C23 C24 104.0(14) . . ?
C25 C24 C23 98.1(13) . . ?
C26 C25 C24 99.1(13) . . ?
C18B N9B C20B 110.4(9) . . ?
C18B N9B C21B 141(6) . . ?
C20B N9B C21B 108(6) . . ?
C19B N10B C20B 110.6(9) . . ?
C19B N10B C23B 136(2) . . ?
C20B N10B C23B 113.0(17) . . ?
C19B N10B C26B 66(4) . 4_565 ?
C20B N10B C26B 160(4) . 4_565 ?
C23B N10B C26B 73(4) . 4_565 ?
N9B C18B C19B 107.1(9) . . ?
N10B C19B C18B 106.8(9) . . ?
N10B C19B C26B 71(4) . 4_565 ?
C18B C19B C26B 160(4) . 4_565 ?
N9B C20B N10B 105.1(6) . . ?
N9B C20B C22B 142(6) . . ?
N10B C20B C22B 113(6) . . ?
N10B C23B C24B 122(5) . . ?
N10B C23B C26B 64(4) . 4_565 ?
C24B C23B C26B 82(4) . 4_565 ?
C24B C24B C23B 143(5) 4_565 . ?
C24B C24B C25B 68(3) 4_565 . ?
C23B C24B C25B 98(5) . . ?
C24B C25B C24B 45(6) 4_565 . ?
C24B C25B C26B 128(9) 4_565 4_565 ?
C24B C25B C26B 98(6) . 4_565 ?
C24B C25B C26B 98(6) 4_565 . ?
C24B C25B C26B 128(9) . . ?
C26B C25B C26B 76(9) 4_565 . ?
C25B C26B C19B 135(7) . 4_565 ?
C25B C26B N10B 107(5) . 4_565 ?
C19B C26B N10B 43(3) 4_565 4_565 ?
C25B C26B C26B 52(5) . 4_565 ?
C19B C26B C26B 159(4) 4_565 4_565 ?
N10B C26B C26B 156(3) 4_565 4_565 ?
C25B C26B C23B 81(5) . 4_565 ?
C19B C26B C23B 85(5) 4_565 4_565 ?
N10B C26B C23B 43(3) 4_565 4_565 ?
C26B C26B C23B 115(3) 4_565 4_565 ?

_refine_diff_density_max         2.305
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.258

_shelxl_version_number           2013-2

