# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1061740'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H34 N4 Se2'
_chemical_formula_sum            'C30 H33 N4 Se2'
_chemical_formula_weight         607.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   9.74100(10)
_cell_length_b                   21.5258(5)
_cell_length_c                   13.7748(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4040(10)
_cell_angle_gamma                90.00
_cell_volume                     2879.81(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5055
_cell_measurement_theta_min      4.5489
_cell_measurement_theta_max      75.3172

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1236
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51054
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11694
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.55
_diffrn_reflns_theta_max         75.49
_reflns_number_total             5827
_reflns_number_gt                4543
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0956P)²+2.1514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5827
_refine_ls_number_parameters     344
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1959
_refine_ls_wR_factor_gt          0.1809
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se -0.20377(5) 0.79310(3) 0.21270(4) 0.08915(19) Uani 1 1 d . . .
Se2 Se 0.44500(7) 0.60160(4) 0.77691(5) 0.1281(3) Uani 1 1 d . . .
N1 N -0.0747(3) 0.70953(15) 0.0863(2) 0.0669(8) Uani 1 1 d . . .
N2 N 0.0613(3) 0.73640(15) 0.2129(2) 0.0639(7) Uani 1 1 d . . .
N3 N 0.5029(3) 0.63608(15) 0.5846(2) 0.0657(7) Uani 1 1 d . . .
C1 C -0.0670(4) 0.74448(17) 0.1688(3) 0.0626(8) Uani 1 1 d . . .
C2 C 0.0500(5) 0.67903(18) 0.0790(3) 0.0732(10) Uani 1 1 d . . .
C3 C 0.0930(7) 0.6390(2) 0.0088(4) 0.0979(16) Uani 1 1 d . . .
H3A H 0.0352 0.6269 -0.0448 0.118 Uiso 1 1 calc R . .
C4 C 0.2272(9) 0.6182(3) 0.0231(6) 0.128(3) Uani 1 1 d . . .
H4A H 0.2615 0.5923 -0.0232 0.154 Uiso 1 1 calc R . .
C5 C 0.3119(7) 0.6347(3) 0.1038(6) 0.121(2) Uani 1 1 d . . .
H5A H 0.4007 0.6186 0.1106 0.145 Uiso 1 1 calc R . .
C6 C 0.2697(5) 0.6741(2) 0.1752(4) 0.0936(15) Uani 1 1 d . . .
H6A H 0.3269 0.6853 0.2295 0.112 Uiso 1 1 calc R . .
C7 C 0.1351(4) 0.69575(18) 0.1594(3) 0.0687(9) Uani 1 1 d . . .
C8 C -0.1945(5) 0.7085(2) 0.0144(3) 0.0828(12) Uani 1 1 d . . .
H8A H -0.1635 0.6998 -0.0495 0.099 Uiso 1 1 calc R . .
H8B H -0.2375 0.7491 0.0120 0.099 Uiso 1 1 calc R . .
C9 C -0.3003(7) 0.6601(3) 0.0380(5) 0.1138(19) Uani 1 1 d . . .
H9A H -0.3381 0.6721 0.0984 0.137 Uiso 1 1 calc R . .
H9B H -0.3751 0.6615 -0.0127 0.137 Uiso 1 1 calc R . .
C10 C -0.2543(8) 0.5969(3) 0.0478(8) 0.162(4) Uani 1 1 d . . .
H10A H -0.1614 0.5873 0.0463 0.194 Uiso 1 1 calc R . .
C11 C -0.3539(7) 0.5484(3) 0.0601(7) 0.142(3) Uani 1 1 d . . .
H11A H -0.3068 0.5102 0.0761 0.213 Uiso 1 1 calc R . .
H11B H -0.4109 0.5433 0.0006 0.213 Uiso 1 1 calc R . .
H11C H -0.4101 0.5596 0.1116 0.213 Uiso 1 1 calc R . .
C12 C 0.1159(5) 0.76748(19) 0.3006(3) 0.0736(10) Uani 1 1 d . . .
H12A H 0.0520 0.7997 0.3171 0.088 Uiso 1 1 calc R . .
H12B H 0.2020 0.7874 0.2881 0.088 Uiso 1 1 calc R . .
C13 C 0.1406(4) 0.72397(17) 0.3865(3) 0.0648(9) Uani 1 1 d . . .
C14 C 0.0411(4) 0.6828(2) 0.4120(3) 0.0728(10) Uani 1 1 d . . .
H14A H -0.0418 0.6800 0.3739 0.087 Uiso 1 1 calc R . .
C15 C 0.0632(4) 0.6456(2) 0.4935(3) 0.0777(11) Uani 1 1 d . . .
H15A H -0.0049 0.6183 0.5103 0.093 Uiso 1 1 calc R . .
C16 C 0.1871(4) 0.64917(19) 0.5503(3) 0.0719(10) Uani 1 1 d . A .
H16A H 0.2018 0.6244 0.6055 0.086 Uiso 1 1 calc R . .
C17 C 0.2882(4) 0.68948(18) 0.5246(3) 0.0639(8) Uani 1 1 d . . .
C18 C 0.2648(4) 0.72667(18) 0.4439(3) 0.0655(9) Uani 1 1 d . A .
H18A H 0.3330 0.7541 0.4273 0.079 Uiso 1 1 calc R . .
C19 C 0.4246(4) 0.69363(19) 0.5865(3) 0.0723(10) Uani 1 1 d . A .
H19A H 0.4790 0.7273 0.5626 0.087 Uiso 1 1 calc R . .
H19B H 0.4066 0.7031 0.6532 0.087 Uiso 1 1 calc R . .
C20 C 0.5187(4) 0.5945(2) 0.6582(3) 0.0776(11) Uani 1 1 d . A .
N4A N 0.6016(7) 0.5497(3) 0.6225(6) 0.0874(16) Uani 0.762(6) 1 d PD A 1
C21A C 0.5720(5) 0.6206(2) 0.5070(3) 0.0735(19) Uani 0.762(6) 1 d PGD A 1
C22A C 0.5908(5) 0.6491(2) 0.4185(3) 0.0793(16) Uani 0.762(6) 1 d PGD A 1
H22A H 0.5513 0.6877 0.4041 0.095 Uiso 0.762(6) 1 calc PR A 1
C23A C 0.6688(6) 0.6200(3) 0.3514(3) 0.107(3) Uani 0.762(6) 1 d PGD A 1
H23A H 0.6814 0.6390 0.2922 0.128 Uiso 0.762(6) 1 calc PR A 1
C24A C 0.7280(6) 0.5623(3) 0.3729(4) 0.135(4) Uani 0.762(6) 1 d PGD A 1
H24A H 0.7802 0.5428 0.3281 0.162 Uiso 0.762(6) 1 calc PR A 1
C25A C 0.7091(7) 0.5339(3) 0.4615(5) 0.118(3) Uani 0.762(6) 1 d PGD A 1
H25A H 0.7487 0.4953 0.4759 0.141 Uiso 0.762(6) 1 calc PR A 1
C26A C 0.6311(6) 0.5630(2) 0.5285(4) 0.0828(17) Uani 0.762(6) 1 d PGD A 1
C27A C 0.6450(9) 0.4949(4) 0.6802(11) 0.150(4) Uani 0.762(6) 1 d PD A 1
H27A H 0.6743 0.4628 0.6370 0.180 Uiso 0.762(6) 1 calc PR A 1
H27B H 0.5671 0.4791 0.7124 0.180 Uiso 0.762(6) 1 calc PR A 1
C28A C 0.7690(8) 0.5100(4) 0.7610(7) 0.125(4) Uani 0.762(6) 1 d PD A 1
H28A H 0.7495 0.5476 0.7961 0.151 Uiso 0.762(6) 1 calc PR A 1
H28B H 0.7806 0.4761 0.8073 0.151 Uiso 0.762(6) 1 calc PR A 1
C29A C 0.8976(7) 0.5181(4) 0.7082(7) 0.121(3) Uani 0.762(6) 1 d PD A 1
H29A H 0.8830 0.5505 0.6597 0.145 Uiso 0.762(6) 1 calc PR A 1
H29B H 0.9174 0.4798 0.6748 0.145 Uiso 0.762(6) 1 calc PR A 1
C30A C 1.0205(8) 0.5352(5) 0.7794(9) 0.132(4) Uani 0.762(6) 1 d PD A 1
H30A H 1.0947 0.5500 0.7436 0.198 Uiso 0.762(6) 1 calc PR A 1
H30B H 1.0502 0.4991 0.8163 0.198 Uiso 0.762(6) 1 calc PR A 1
H30C H 0.9936 0.5670 0.8228 0.198 Uiso 0.762(6) 1 calc PR A 1
N4B N 0.586(3) 0.5426(12) 0.6435(16) 0.0874(16) Uani 0.238(6) 1 d PD A 2
C21B C 0.5759(16) 0.6052(8) 0.5142(10) 0.057(5) Uani 0.238(6) 1 d PGD A 2
C22B C 0.5962(17) 0.6212(7) 0.4186(10) 0.0735(19) Uani 0.238(6) 1 d PGD A 2
H22B H 0.5554 0.6568 0.3913 0.088 Uiso 0.238(6) 1 calc PR A 2
C23B C 0.678(2) 0.5840(10) 0.3639(10) 0.107(3) Uani 0.238(6) 1 d PGD A 2
H23B H 0.6912 0.5946 0.2999 0.128 Uiso 0.238(6) 1 calc PR A 2
C24B C 0.739(2) 0.5307(10) 0.4047(15) 0.135(4) Uani 0.238(6) 1 d PGD A 2
H24B H 0.7931 0.5058 0.3681 0.162 Uiso 0.238(6) 1 calc PR A 2
C25B C 0.718(3) 0.5147(9) 0.5003(16) 0.118(3) Uani 0.238(6) 1 d PGD A 2
H25B H 0.7592 0.4791 0.5277 0.141 Uiso 0.238(6) 1 calc PR A 2
C26B C 0.637(2) 0.5520(9) 0.5551(11) 0.0828(17) Uani 0.238(6) 1 d PGD A 2
C27B C 0.631(2) 0.4857(16) 0.699(3) 0.150(4) Uani 0.238(6) 1 d PD A 2
H27C H 0.5866 0.4491 0.6692 0.180 Uiso 0.238(6) 1 calc PR A 2
H27D H 0.6069 0.4886 0.7656 0.180 Uiso 0.238(6) 1 calc PR A 2
C28B C 0.797(2) 0.4819(11) 0.694(2) 0.125(4) Uani 0.238(6) 1 d PD A 2
H28C H 0.8309 0.4405 0.7096 0.151 Uiso 0.238(6) 1 calc PR A 2
H28D H 0.8235 0.4932 0.6298 0.151 Uiso 0.238(6) 1 calc PR A 2
C29B C 0.852(2) 0.5275(13) 0.768(2) 0.121(3) Uani 0.238(6) 1 d PD A 2
H29C H 0.7861 0.5328 0.8173 0.145 Uiso 0.238(6) 1 calc PR A 2
H29D H 0.8645 0.5675 0.7377 0.145 Uiso 0.238(6) 1 calc PR A 2
C30B C 0.990(3) 0.5044(18) 0.817(3) 0.132(4) Uani 0.238(6) 1 d PD A 2
H30D H 1.0153 0.5294 0.8728 0.198 Uiso 0.238(6) 1 calc PR A 2
H30E H 1.0593 0.5076 0.7711 0.198 Uiso 0.238(6) 1 calc PR A 2
H30F H 0.9806 0.4619 0.8359 0.198 Uiso 0.238(6) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.833(4) . ?
Se2 C20 1.842(5) . ?
N1 C1 1.361(5) . ?
N1 C2 1.391(5) . ?
N1 C8 1.472(5) . ?
N2 C1 1.358(5) . ?
N2 C7 1.381(5) . ?
N2 C12 1.446(5) . ?
N3 C21A 1.347(5) . ?
N3 C20 1.352(5) . ?
N3 C21B 1.412(13) . ?
N3 C19 1.456(5) . ?
C2 C7 1.379(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.381(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.378(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.393(6) . ?
C6 H6A 0.9300 . ?
C8 C9 1.518(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.435(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.443(9) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.514(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.378(6) . ?
C13 C18 1.395(5) . ?
C14 C15 1.382(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(6) . ?
C16 H16A 0.9300 . ?
C17 C18 1.375(5) . ?
C17 C19 1.525(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N4B 1.32(2) . ?
C20 N4A 1.372(9) . ?
N4A C26A 1.377(7) . ?
N4A C27A 1.466(8) . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9300 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9300 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9300 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9300 . ?
C27A C28A 1.611(13) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.506(11) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.533(10) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
N4B C26B 1.368(15) . ?
N4B C27B 1.488(17) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9300 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9300 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9300 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9300 . ?
C27B C28B 1.63(2) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.487(19) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.536(19) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 109.2(3) . . ?
C1 N1 C8 124.1(4) . . ?
C2 N1 C8 126.6(4) . . ?
C1 N2 C7 110.0(3) . . ?
C1 N2 C12 125.5(3) . . ?
C7 N2 C12 124.5(3) . . ?
C21A N3 C20 113.3(4) . . ?
C21A N3 C21B 14.2(8) . . ?
C20 N3 C21B 99.7(7) . . ?
C21A N3 C19 121.2(4) . . ?
C20 N3 C19 125.4(4) . . ?
C21B N3 C19 134.8(7) . . ?
N2 C1 N1 107.0(3) . . ?
N2 C1 Se1 126.4(3) . . ?
N1 C1 Se1 126.6(3) . . ?
C7 C2 C3 121.9(5) . . ?
C7 C2 N1 107.1(3) . . ?
C3 C2 N1 131.0(5) . . ?
C4 C3 C2 115.8(6) . . ?
C4 C3 H3A 122.1 . . ?
C2 C3 H3A 122.1 . . ?
C5 C4 C3 122.2(6) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 122.5(6) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C5 C6 C7 114.9(6) . . ?
C5 C6 H6A 122.5 . . ?
C7 C6 H6A 122.5 . . ?
C2 C7 N2 106.8(3) . . ?
C2 C7 C6 122.6(4) . . ?
N2 C7 C6 130.6(4) . . ?
N1 C8 C9 112.5(4) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 117.2(6) . . ?
C10 C9 H9A 108.0 . . ?
C8 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C9 C10 C11 119.2(7) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 113.1(3) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 118.6(4) . . ?
C14 C13 C12 121.6(3) . . ?
C18 C13 C12 119.8(4) . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 C19 120.1(4) . . ?
C16 C17 C19 120.1(4) . . ?
C17 C18 C13 121.1(4) . . ?
C17 C18 H18A 119.4 . . ?
C13 C18 H18A 119.4 . . ?
N3 C19 C17 112.0(3) . . ?
N3 C19 H19A 109.2 . . ?
C17 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C17 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N4B C20 N3 118.4(9) . . ?
N4B C20 N4A 15.7(9) . . ?
N3 C20 N4A 103.5(4) . . ?
N4B C20 Se2 116.0(9) . . ?
N3 C20 Se2 125.5(3) . . ?
N4A C20 Se2 131.0(4) . . ?
C20 N4A C26A 111.2(5) . . ?
C20 N4A C27A 121.6(8) . . ?
C26A N4A C27A 127.2(8) . . ?
N3 C21A C22A 134.0(3) . . ?
N3 C21A C26A 106.0(3) . . ?
C22A C21A C26A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
N4A C26A C25A 134.0(4) . . ?
N4A C26A C21A 105.8(4) . . ?
C25A C26A C21A 120.0 . . ?
N4A C27A C28A 112.5(7) . . ?
N4A C27A H27A 109.1 . . ?
C28A C27A H27A 109.1 . . ?
N4A C27A H27B 109.1 . . ?
C28A C27A H27B 109.1 . . ?
H27A C27A H27B 107.8 . . ?
C29A C28A C27A 107.3(9) . . ?
C29A C28A H28A 110.3 . . ?
C27A C28A H28A 110.3 . . ?
C29A C28A H28B 110.3 . . ?
C27A C28A H28B 110.3 . . ?
H28A C28A H28B 108.5 . . ?
C28A C29A C30A 110.9(8) . . ?
C28A C29A H29A 109.5 . . ?
C30A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
C30A C29A H29B 109.5 . . ?
H29A C29A H29B 108.1 . . ?
C20 N4B C26B 103.3(15) . . ?
C20 N4B C27B 139(2) . . ?
C26B N4B C27B 118(2) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B N3 130.6(10) . . ?
C26B C21B N3 109.4(10) . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
N4B C26B C25B 131.4(13) . . ?
N4B C26B C21B 108.0(13) . . ?
C25B C26B C21B 120.0 . . ?
N4B C27B C28B 106.0(17) . . ?
N4B C27B H27C 110.5 . . ?
C28B C27B H27C 110.5 . . ?
N4B C27B H27D 110.5 . . ?
C28B C27B H27D 110.5 . . ?
H27C C27B H27D 108.7 . . ?
C29B C28B C27B 104(2) . . ?
C29B C28B H28C 110.9 . . ?
C27B C28B H28C 110.9 . . ?
C29B C28B H28D 110.9 . . ?
C27B C28B H28D 110.9 . . ?
H28C C28B H28D 109.0 . . ?
C28B C29B C30B 109.8(19) . . ?
C28B C29B H29C 109.7 . . ?
C30B C29B H29C 109.7 . . ?
C28B C29B H29D 109.7 . . ?
C30B C29B H29D 109.7 . . ?
H29C C29B H29D 108.2 . . ?
C29B C30B H30D 109.5 . . ?
C29B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N2 C1 N1 -0.7(4) . . . . ?
C12 N2 C1 N1 176.8(3) . . . . ?
C7 N2 C1 Se1 179.0(3) . . . . ?
C12 N2 C1 Se1 -3.5(6) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
C8 N1 C1 N2 -176.1(3) . . . . ?
C2 N1 C1 Se1 -179.5(3) . . . . ?
C8 N1 C1 Se1 4.2(5) . . . . ?
C1 N1 C2 C7 0.2(4) . . . . ?
C8 N1 C2 C7 176.5(4) . . . . ?
C1 N1 C2 C3 -179.4(4) . . . . ?
C8 N1 C2 C3 -3.2(7) . . . . ?
C7 C2 C3 C4 -1.5(7) . . . . ?
N1 C2 C3 C4 178.2(5) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C3 C4 C5 C6 -1.4(10) . . . . ?
C4 C5 C6 C7 0.2(8) . . . . ?
C3 C2 C7 N2 179.0(4) . . . . ?
N1 C2 C7 N2 -0.7(4) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
N1 C2 C7 C6 -179.2(4) . . . . ?
C1 N2 C7 C2 0.9(4) . . . . ?
C12 N2 C7 C2 -176.6(3) . . . . ?
C1 N2 C7 C6 179.3(4) . . . . ?
C12 N2 C7 C6 1.8(7) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C5 C6 C7 N2 -178.0(4) . . . . ?
C1 N1 C8 C9 -88.5(5) . . . . ?
C2 N1 C8 C9 95.8(5) . . . . ?
N1 C8 C9 C10 -56.8(8) . . . . ?
C8 C9 C10 C11 -173.6(7) . . . . ?
C1 N2 C12 C13 112.5(4) . . . . ?
C7 N2 C12 C13 -70.4(5) . . . . ?
N2 C12 C13 C14 -49.2(6) . . . . ?
N2 C12 C13 C18 133.1(4) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C12 C13 C14 C15 -176.8(4) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C15 C16 C17 C19 -180.0(4) . . . . ?
C16 C17 C18 C13 -0.7(6) . . . . ?
C19 C17 C18 C13 -179.6(4) . . . . ?
C14 C13 C18 C17 -0.3(6) . . . . ?
C12 C13 C18 C17 177.4(4) . . . . ?
C21A N3 C19 C17 76.4(5) . . . . ?
C20 N3 C19 C17 -105.9(4) . . . . ?
C21B N3 C19 C17 71.1(11) . . . . ?
C18 C17 C19 N3 -115.7(4) . . . . ?
C16 C17 C19 N3 65.4(5) . . . . ?
C21A N3 C20 N4B -6.3(16) . . . . ?
C21B N3 C20 N4B -2.0(17) . . . . ?
C19 N3 C20 N4B 175.9(15) . . . . ?
C21A N3 C20 N4A -1.1(6) . . . . ?
C21B N3 C20 N4A 3.3(8) . . . . ?
C19 N3 C20 N4A -178.9(5) . . . . ?
C21A N3 C20 Se2 177.6(3) . . . . ?
C21B N3 C20 Se2 -178.0(7) . . . . ?
C19 N3 C20 Se2 -0.2(6) . . . . ?
N4B C20 N4A C26A 161(6) . . . . ?
N3 C20 N4A C26A -2.0(7) . . . . ?
Se2 C20 N4A C26A 179.4(4) . . . . ?
N4B C20 N4A C27A -17(5) . . . . ?
N3 C20 N4A C27A 179.9(6) . . . . ?
Se2 C20 N4A C27A 1.3(10) . . . . ?
C20 N3 C21A C22A -177.2(4) . . . . ?
C21B N3 C21A C22A 165(4) . . . . ?
C19 N3 C21A C22A 0.8(7) . . . . ?
C20 N3 C21A C26A 3.6(4) . . . . ?
C21B N3 C21A C26A -14(3) . . . . ?
C19 N3 C21A C26A -178.5(3) . . . . ?
N3 C21A C22A C23A -179.2(6) . . . . ?
C26A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C20 N4A C26A C25A 179.4(4) . . . . ?
C27A N4A C26A C25A -2.6(12) . . . . ?
C20 N4A C26A C21A 4.1(7) . . . . ?
C27A N4A C26A C21A -177.9(7) . . . . ?
C24A C25A C26A N4A -174.8(7) . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
N3 C21A C26A N4A -4.5(5) . . . . ?
C22A C21A C26A N4A 176.1(5) . . . . ?
N3 C21A C26A C25A 179.4(4) . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
C20 N4A C27A C28A -78.4(10) . . . . ?
C26A N4A C27A C28A 103.8(12) . . . . ?
N4A C27A C28A C29A -73.4(11) . . . . ?
C27A C28A C29A C30A 177.7(8) . . . . ?
N3 C20 N4B C26B 8(3) . . . . ?
N4A C20 N4B C26B -11(4) . . . . ?
Se2 C20 N4B C26B -175.5(14) . . . . ?
N3 C20 N4B C27B 178(3) . . . . ?
N4A C20 N4B C27B 159(9) . . . . ?
Se2 C20 N4B C27B -5(4) . . . . ?
C21A N3 C21B C22B -19(2) . . . . ?
C20 N3 C21B C22B 177.1(12) . . . . ?
C19 N3 C21B C22B -0.4(19) . . . . ?
C21A N3 C21B C26B 158(4) . . . . ?
C20 N3 C21B C26B -5.1(9) . . . . ?
C19 N3 C21B C26B 177.4(9) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
N3 C21B C22B C23B 177.6(16) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C20 N4B C26B C25B 178.9(12) . . . . ?
C27B N4B C26B C25B 6(4) . . . . ?
C20 N4B C26B C21B -11(2) . . . . ?
C27B N4B C26B C21B 177(2) . . . . ?
C24B C25B C26B N4B 169(3) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C22B C21B C26B N4B -172(2) . . . . ?
N3 C21B C26B N4B 10.2(19) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
N3 C21B C26B C25B -178.0(13) . . . . ?
C20 N4B C27B C28B -123(3) . . . . ?
C26B N4B C27B C28B 46(4) . . . . ?
N4B C27B C28B C29B 79(3) . . . . ?
C27B C28B C29B C30B 146(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1061741'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H34 N4 Te2'
_chemical_formula_sum            'C30 H34 N4 Te2'
_chemical_formula_weight         705.81

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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   9.7586(3)
_cell_length_b                   21.6201(13)
_cell_length_c                   14.0678(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.418(3)
_cell_angle_gamma                90.00
_cell_volume                     2962.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3806
_cell_measurement_theta_min      4.5354
_cell_measurement_theta_max      76.3968

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark orange'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    1.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12138
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         26.64
_reflns_number_total             5995
_reflns_number_gt                3912
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1714P)²+2.5705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5995
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2995
_refine_ls_wR_factor_gt          0.2506
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.55937(8) 0.39448(5) 0.21536(6) 0.0944(4) Uani 1 1 d . . .
Te2 Te 1.22023(7) 0.20923(4) 0.77633(5) 0.0738(3) Uani 1 1 d . . .
N1 N 0.4020(7) 0.4524(4) 0.3766(7) 0.068(2) Uani 1 1 d . . .
N2 N 0.4963(6) 0.3653(4) 0.4208(5) 0.0534(16) Uani 1 1 d . . .
N3 N 0.9326(7) 0.2665(4) 0.7825(5) 0.0603(18) Uani 1 1 d . . .
N4 N 1.0592(9) 0.2930(4) 0.9075(6) 0.067(2) Uani 1 1 d . . .
C1 C 0.4798(8) 0.4058(5) 0.3487(7) 0.060(2) Uani 1 1 d . . .
C2 C 0.3655(9) 0.4399(6) 0.4706(9) 0.075(3) Uani 1 1 d . . .
C3 C 0.2850(13) 0.4726(8) 0.5330(13) 0.110(5) Uani 1 1 d . . .
H3A H 0.2426 0.5098 0.5159 0.132 Uiso 1 1 calc R . .
C4 C 0.2729(15) 0.4467(12) 0.6191(14) 0.131(8) Uani 1 1 d . . .
H4A H 0.2260 0.4685 0.6639 0.157 Uiso 1 1 calc R . .
C5 C 0.3258(15) 0.3901(11) 0.6441(11) 0.117(6) Uani 1 1 d . . .
H5A H 0.3085 0.3736 0.7032 0.140 Uiso 1 1 calc R . .
C6 C 0.4028(11) 0.3575(7) 0.5849(7) 0.082(3) Uani 1 1 d . . .
H6A H 0.4393 0.3190 0.6015 0.099 Uiso 1 1 calc R . .
C7 C 0.4240(9) 0.3850(5) 0.4979(7) 0.064(2) Uani 1 1 d . . .
C8 C 0.3622(13) 0.5077(6) 0.3219(13) 0.105(5) Uani 1 1 d . . .
H8A H 0.4381 0.5214 0.2857 0.126 Uiso 1 1 calc R . .
H8B H 0.3391 0.5407 0.3647 0.126 Uiso 1 1 calc R . .
C9 C 0.2326(16) 0.4918(9) 0.2511(15) 0.134(7) Uani 1 1 d . . .
H9A H 0.2179 0.5258 0.2069 0.160 Uiso 1 1 calc R . .
H9B H 0.2541 0.4555 0.2144 0.160 Uiso 1 1 calc R . .
C10 C 0.1050(15) 0.4803(10) 0.2973(15) 0.136(7) Uani 1 1 d . . .
H10A H 0.0806 0.5163 0.3337 0.164 Uiso 1 1 calc R . .
H10B H 0.1164 0.4454 0.3404 0.164 Uiso 1 1 calc R . .
C11 C -0.0104(16) 0.4662(11) 0.2189(16) 0.157(9) Uani 1 1 d . . .
H11A H -0.0569 0.4288 0.2346 0.236 Uiso 1 1 calc R . .
H11B H 0.0294 0.4613 0.1586 0.236 Uiso 1 1 calc R . .
H11C H -0.0748 0.4998 0.2152 0.236 Uiso 1 1 calc R . .
C12 C 0.5726(9) 0.3076(5) 0.4212(7) 0.064(2) Uani 1 1 d . . .
H12A H 0.5883 0.2961 0.3561 0.076 Uiso 1 1 calc R . .
H12B H 0.5178 0.2753 0.4480 0.076 Uiso 1 1 calc R . .
C13 C 0.7093(8) 0.3113(5) 0.4775(6) 0.057(2) Uani 1 1 d . . .
C14 C 0.7330(8) 0.2743(4) 0.5591(7) 0.056(2) Uani 1 1 d . . .
H14A H 0.6654 0.2473 0.5777 0.068 Uiso 1 1 calc R . .
C15 C 0.8571(9) 0.2782(4) 0.6114(7) 0.059(2) Uani 1 1 d . . .
C16 C 0.9575(9) 0.3163(5) 0.5854(7) 0.065(2) Uani 1 1 d . . .
H16A H 1.0416 0.3173 0.6201 0.078 Uiso 1 1 calc R . .
C17 C 0.9336(9) 0.3548(6) 0.5048(8) 0.074(3) Uani 1 1 d . . .
H17A H 1.0004 0.3827 0.4877 0.089 Uiso 1 1 calc R . .
C18 C 0.8094(9) 0.3505(5) 0.4515(7) 0.068(2) Uani 1 1 d . . .
H18A H 0.7946 0.3747 0.3972 0.081 Uiso 1 1 calc R . .
C19 C 0.8830(9) 0.2346(5) 0.6966(7) 0.064(2) Uani 1 1 d . . .
H19A H 0.7983 0.2133 0.7087 0.077 Uiso 1 1 calc R . .
H19B H 0.9499 0.2036 0.6806 0.077 Uiso 1 1 calc R . .
C20 C 1.0590(8) 0.2595(5) 0.8269(6) 0.060(2) Uani 1 1 d . . .
C21 C 0.8539(10) 0.3040(5) 0.8340(8) 0.068(3) Uani 1 1 d . . .
C22 C 0.7184(12) 0.3241(6) 0.8193(12) 0.092(4) Uani 1 1 d . . .
H22A H 0.6633 0.3123 0.7662 0.111 Uiso 1 1 calc R . .
C23 C 0.671(2) 0.3624(7) 0.8887(17) 0.125(7) Uani 1 1 d . . .
H23A H 0.5832 0.3784 0.8794 0.150 Uiso 1 1 calc R . .
C24 C 0.744(2) 0.3780(8) 0.9679(14) 0.123(7) Uani 1 1 d . . .
H24A H 0.7038 0.4011 1.0144 0.147 Uiso 1 1 calc R . .
C25 C 0.8799(19) 0.3602(7) 0.9819(11) 0.105(4) Uani 1 1 d . . .
H25A H 0.9334 0.3733 1.0350 0.125 Uiso 1 1 calc R . .
C26 C 0.9333(12) 0.3221(5) 0.9141(7) 0.071(3) Uani 1 1 d . . .
C27 C 1.1783(14) 0.2950(6) 0.9785(9) 0.087(4) Uani 1 1 d . . .
H27A H 1.2227 0.2548 0.9802 0.105 Uiso 1 1 calc R . .
H27B H 1.1449 0.3026 1.0410 0.105 Uiso 1 1 calc R . .
C28 C 1.2834(17) 0.3435(9) 0.9584(12) 0.122(6) Uani 1 1 d . . .
H28A H 1.3565 0.3415 1.0081 0.146 Uiso 1 1 calc R . .
H28B H 1.3231 0.3332 0.8988 0.146 Uiso 1 1 calc R . .
C29 C 1.236(2) 0.4041(10) 0.953(2) 0.169(10) Uani 1 1 d . . .
H29A H 1.1907 0.4132 1.0104 0.203 Uiso 1 1 calc R . .
H29B H 1.1670 0.4064 0.9001 0.203 Uiso 1 1 calc R . .
C30 C 1.338(2) 0.4527(11) 0.9390(19) 0.165(9) Uani 1 1 d . . .
H30A H 1.2961 0.4925 0.9470 0.248 Uiso 1 1 calc R . .
H30B H 1.3701 0.4497 0.8761 0.248 Uiso 1 1 calc R . .
H30C H 1.4134 0.4478 0.9852 0.248 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.087(10) . ?
Te2 C20 2.073(9) . ?
N1 C1 1.335(13) . ?
N1 C2 1.416(15) . ?
N1 C8 1.461(15) . ?
N2 C1 1.342(12) . ?
N2 C7 1.396(12) . ?
N2 C12 1.452(12) . ?
N3 C21 1.357(13) . ?
N3 C20 1.357(10) . ?
N3 C19 1.450(12) . ?
N4 C20 1.346(13) . ?
N4 C26 1.387(14) . ?
N4 C27 1.487(14) . ?
C2 C7 1.363(16) . ?
C2 C3 1.403(18) . ?
C3 C4 1.35(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.37(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.35(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.387(15) . ?
C6 H6A 0.9300 . ?
C8 C9 1.60(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.46(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.56(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.512(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.359(14) . ?
C13 C14 1.407(13) . ?
C14 C15 1.382(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.348(14) . ?
C15 C19 1.534(13) . ?
C16 C17 1.414(15) . ?
C16 H16A 0.9300 . ?
C17 C18 1.390(13) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C26 1.385(16) . ?
C21 C22 1.395(15) . ?
C22 C23 1.38(2) . ?
C22 H22A 0.9300 . ?
C23 C24 1.33(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.38(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(19) . ?
C25 H25A 0.9300 . ?
C27 C28 1.51(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.39(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.47(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C2 108.0(9) . . ?
C1 N1 C8 126.9(11) . . ?
C2 N1 C8 125.1(11) . . ?
C1 N2 C7 110.1(8) . . ?
C1 N2 C12 127.0(8) . . ?
C7 N2 C12 122.8(8) . . ?
C21 N3 C20 110.4(8) . . ?
C21 N3 C19 123.9(8) . . ?
C20 N3 C19 125.4(8) . . ?
C20 N4 C26 110.1(8) . . ?
C20 N4 C27 122.8(10) . . ?
C26 N4 C27 127.0(10) . . ?
N1 C1 N2 108.4(8) . . ?
N1 C1 Te1 127.0(8) . . ?
N2 C1 Te1 124.6(7) . . ?
C7 C2 C3 120.2(13) . . ?
C7 C2 N1 107.8(9) . . ?
C3 C2 N1 132.0(13) . . ?
C4 C3 C2 115.9(17) . . ?
C4 C3 H3A 122.1 . . ?
C2 C3 H3A 122.1 . . ?
C3 C4 C5 123.5(14) . . ?
C3 C4 H4A 118.2 . . ?
C5 C4 H4A 118.2 . . ?
C6 C5 C4 121.5(17) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 116.0(15) . . ?
C5 C6 H6A 122.0 . . ?
C7 C6 H6A 122.0 . . ?
C2 C7 C6 122.7(11) . . ?
C2 C7 N2 105.7(9) . . ?
C6 C7 N2 131.6(11) . . ?
N1 C8 C9 109.1(11) . . ?
N1 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N1 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C8 115.1(18) . . ?
C10 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C8 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 C11 108.6(19) . . ?
C9 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 113.1(8) . . ?
N2 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 119.3(7) . . ?
C18 C13 C12 121.2(9) . . ?
C14 C13 C12 119.6(9) . . ?
C15 C14 C13 119.7(9) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
C16 C15 C14 121.4(9) . . ?
C16 C15 C19 119.9(8) . . ?
C14 C15 C19 118.5(9) . . ?
C15 C16 C17 119.3(8) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 119.3(9) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C13 C18 C17 120.9(9) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
N3 C19 C15 112.9(8) . . ?
N3 C19 H19A 109.0 . . ?
C15 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
C15 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N4 C20 N3 106.5(8) . . ?
N4 C20 Te2 127.5(6) . . ?
N3 C20 Te2 126.0(7) . . ?
N3 C21 C26 107.2(9) . . ?
N3 C21 C22 132.0(12) . . ?
C26 C21 C22 120.8(11) . . ?
C23 C22 C21 115.7(16) . . ?
C23 C22 H22A 122.1 . . ?
C21 C22 H22A 122.1 . . ?
C24 C23 C22 124.1(18) . . ?
C24 C23 H23A 117.9 . . ?
C22 C23 H23A 117.9 . . ?
C23 C24 C25 120.6(15) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C24 C25 C26 117.7(16) . . ?
C24 C25 H25A 121.2 . . ?
C26 C25 H25A 121.2 . . ?
C21 C26 C25 120.8(13) . . ?
C21 C26 N4 105.9(9) . . ?
C25 C26 N4 133.3(13) . . ?
N4 C27 C28 114.1(10) . . ?
N4 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N4 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C27 116.1(17) . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 117(2) . . ?
C28 C29 H29A 108.0 . . ?
C30 C29 H29A 108.0 . . ?
C28 C29 H29B 108.0 . . ?
C30 C29 H29B 108.0 . . ?
H29A C29 H29B 107.2 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 -1.2(9) . . . . ?
C8 N1 C1 N2 177.7(9) . . . . ?
C2 N1 C1 Te1 177.1(6) . . . . ?
C8 N1 C1 Te1 -4.0(13) . . . . ?
C7 N2 C1 N1 1.6(9) . . . . ?
C12 N2 C1 N1 179.5(7) . . . . ?
C7 N2 C1 Te1 -176.7(6) . . . . ?
C12 N2 C1 Te1 1.2(11) . . . . ?
C1 N1 C2 C7 0.3(10) . . . . ?
C8 N1 C2 C7 -178.7(9) . . . . ?
C1 N1 C2 C3 -179.2(11) . . . . ?
C8 N1 C2 C3 1.8(17) . . . . ?
C7 C2 C3 C4 1.1(17) . . . . ?
N1 C2 C3 C4 -179.5(12) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C7 -0.2(19) . . . . ?
C3 C2 C7 C6 2.9(15) . . . . ?
N1 C2 C7 C6 -176.6(9) . . . . ?
C3 C2 C7 N2 -179.7(9) . . . . ?
N1 C2 C7 N2 0.7(9) . . . . ?
C5 C6 C7 C2 -3.4(15) . . . . ?
C5 C6 C7 N2 -179.9(10) . . . . ?
C1 N2 C7 C2 -1.4(9) . . . . ?
C12 N2 C7 C2 -179.4(7) . . . . ?
C1 N2 C7 C6 175.6(10) . . . . ?
C12 N2 C7 C6 -2.4(14) . . . . ?
C1 N1 C8 C9 82.5(15) . . . . ?
C2 N1 C8 C9 -98.8(15) . . . . ?
N1 C8 C9 C10 69.1(19) . . . . ?
C8 C9 C10 C11 179.5(15) . . . . ?
C1 N2 C12 C13 104.8(10) . . . . ?
C7 N2 C12 C13 -77.7(11) . . . . ?
N2 C12 C13 C18 -62.6(13) . . . . ?
N2 C12 C13 C14 116.6(10) . . . . ?
C18 C13 C14 C15 0.0(14) . . . . ?
C12 C13 C14 C15 -179.1(9) . . . . ?
C13 C14 C15 C16 -0.9(15) . . . . ?
C13 C14 C15 C19 -176.5(9) . . . . ?
C14 C15 C16 C17 2.4(16) . . . . ?
C19 C15 C16 C17 177.9(10) . . . . ?
C15 C16 C17 C18 -3.0(17) . . . . ?
C14 C13 C18 C17 -0.7(16) . . . . ?
C12 C13 C18 C17 178.5(10) . . . . ?
C16 C17 C18 C13 2.1(18) . . . . ?
C21 N3 C19 C15 71.7(12) . . . . ?
C20 N3 C19 C15 -114.0(10) . . . . ?
C16 C15 C19 N3 53.8(13) . . . . ?
C14 C15 C19 N3 -130.5(9) . . . . ?
C26 N4 C20 N3 -0.7(11) . . . . ?
C27 N4 C20 N3 177.2(9) . . . . ?
C26 N4 C20 Te2 177.3(7) . . . . ?
C27 N4 C20 Te2 -4.8(14) . . . . ?
C21 N3 C20 N4 0.1(11) . . . . ?
C19 N3 C20 N4 -174.8(9) . . . . ?
C21 N3 C20 Te2 -178.0(7) . . . . ?
C19 N3 C20 Te2 7.1(14) . . . . ?
C20 N3 C21 C26 0.5(12) . . . . ?
C19 N3 C21 C26 175.6(9) . . . . ?
C20 N3 C21 C22 -178.9(11) . . . . ?
C19 N3 C21 C22 -3.9(17) . . . . ?
N3 C21 C22 C23 179.6(11) . . . . ?
C26 C21 C22 C23 0.2(17) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 6(3) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
N3 C21 C26 C25 -179.0(10) . . . . ?
C22 C21 C26 C25 0.5(17) . . . . ?
N3 C21 C26 N4 -1.0(11) . . . . ?
C22 C21 C26 N4 178.6(9) . . . . ?
C24 C25 C26 C21 1.6(19) . . . . ?
C24 C25 C26 N4 -175.8(13) . . . . ?
C20 N4 C26 C21 1.1(11) . . . . ?
C27 N4 C26 C21 -176.8(10) . . . . ?
C20 N4 C26 C25 178.7(13) . . . . ?
C27 N4 C26 C25 1(2) . . . . ?
C20 N4 C27 C28 87.2(16) . . . . ?
C26 N4 C27 C28 -95.2(16) . . . . ?
N4 C27 C28 C29 58(2) . . . . ?
C27 C28 C29 C30 176.3(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.961
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.181
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 1061742'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H23 Br N6 Se2'
_chemical_formula_sum            'C32 H23 Br N6 Se2'
_chemical_formula_weight         729.39

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   13.4416(4)
_cell_length_b                   20.7586(7)
_cell_length_c                   12.6712(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.462(4)
_cell_angle_gamma                90.00
_cell_volume                     3372.69(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6744
_cell_measurement_theta_min      5.0336
_cell_measurement_theta_max      32.6967

_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    3.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36999
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.2152
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         5.04
_diffrn_reflns_theta_max         32.77
_reflns_number_total             11354
_reflns_number_gt                3488
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXLTL (Sheldrick, 2008)'
_computing_publication_material  SHELXLTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0642P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11354
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1135
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_restrained_S_all      0.725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.51709(3) 0.39383(2) 0.92238(3) 0.05480(14) Uani 1 1 d . . .
Se1 Se 0.26739(4) 0.63087(3) 0.82296(4) 0.07389(17) Uani 1 1 d . . .
Se2 Se 0.40321(3) 0.18771(2) 0.63052(3) 0.05915(15) Uani 1 1 d . . .
N1A N 0.2947(2) 0.23076(14) 0.7783(2) 0.0436(7) Uani 1 1 d . . .
N2A N 0.2148(2) 0.14970(14) 0.6784(2) 0.0452(8) Uani 1 1 d . . .
N1B N 0.4096(2) 0.57517(16) 0.7206(3) 0.0515(8) Uani 1 1 d . . .
N2B N 0.3455(3) 0.66613(15) 0.6452(3) 0.0528(8) Uani 1 1 d . . .
C1 C 0.39570(14) 0.40152(11) 0.80055(15) 0.0377(8) Uani 1 1 d G . .
C2 C 0.33564(18) 0.34709(9) 0.76174(18) 0.0424(9) Uani 1 1 d G . .
C3 C 0.24726(18) 0.35161(10) 0.6705(2) 0.0577(11) Uani 1 1 d G . .
H3A H 0.2071 0.3152 0.6445 0.069 Uiso 1 1 calc R . .
C4 C 0.21895(16) 0.41057(13) 0.61810(18) 0.0641(12) Uani 1 1 d G . .
H4A H 0.1598 0.4136 0.5571 0.077 Uiso 1 1 calc R . .
C5 C 0.27901(19) 0.46500(10) 0.6569(2) 0.0583(11) Uani 1 1 d G . .
H5A H 0.2601 0.5044 0.6218 0.070 Uiso 1 1 calc R . .
C6 C 0.36739(17) 0.46048(9) 0.74814(19) 0.0451(9) Uani 1 1 d G . .
C1A C 0.3675(3) 0.28259(18) 0.8221(3) 0.0530(10) Uani 1 1 d . . .
H1AA H 0.4356 0.2704 0.8171 0.064 Uiso 1 1 calc R . .
H1AB H 0.3737 0.2884 0.8998 0.064 Uiso 1 1 calc R . .
C2A C 0.3008(3) 0.18943(18) 0.6991(3) 0.0453(9) Uani 1 1 d . . .
C3A C 0.2045(3) 0.22003(18) 0.8074(3) 0.0461(9) Uani 1 1 d . . .
C4A C 0.1657(3) 0.2497(2) 0.8834(3) 0.0639(12) Uani 1 1 d . . .
H4AA H 0.2014 0.2837 0.9263 0.077 Uiso 1 1 calc R . .
C5A C 0.0727(4) 0.2280(3) 0.8947(4) 0.0792(14) Uani 1 1 d . . .
H5AA H 0.0433 0.2483 0.9437 0.095 Uiso 1 1 calc R . .
C6A C 0.0224(4) 0.1751(3) 0.8317(4) 0.0877(16) Uani 1 1 d . . .
H6AA H -0.0395 0.1603 0.8417 0.105 Uiso 1 1 calc R . .
C7A C 0.0607(3) 0.1440(2) 0.7554(3) 0.0664(12) Uani 1 1 d . . .
H7AA H 0.0265 0.1092 0.7139 0.080 Uiso 1 1 calc R . .
C8A C 0.1539(3) 0.16829(19) 0.7451(3) 0.0478(9) Uani 1 1 d . . .
C9A C 0.1899(2) 0.10296(12) 0.59758(19) 0.0537(10) Uani 1 1 d G . .
C10A C 0.25878(19) 0.05578(15) 0.5848(3) 0.0908(16) Uani 1 1 d G . .
H10A H 0.3249 0.0527 0.6355 0.109 Uiso 1 1 calc R . .
C11A C 0.2287(3) 0.01321(14) 0.4962(3) 0.1037(18) Uani 1 1 d G . .
H11A H 0.2748 -0.0184 0.4876 0.124 Uiso 1 1 calc R . .
C12A C 0.1298(3) 0.01783(15) 0.4204(3) 0.0972(17) Uani 1 1 d G . .
H12A H 0.1097 -0.0106 0.3611 0.117 Uiso 1 1 calc R . .
C13A C 0.0610(2) 0.06502(17) 0.4332(2) 0.1059(19) Uani 1 1 d G . .
H13A H -0.0052 0.0681 0.3825 0.127 Uiso 1 1 calc R . .
N3A N 0.09105(19) 0.10758(13) 0.5218(2) 0.0759(11) Uani 1 1 d G . .
C1B C 0.4340(3) 0.52028(18) 0.7928(3) 0.0550(10) Uani 1 1 d . . .
H1BA H 0.4249 0.5320 0.8634 0.066 Uiso 1 1 calc R . .
H1BB H 0.5069 0.5093 0.8059 0.066 Uiso 1 1 calc R . .
C2B C 0.3424(3) 0.62349(19) 0.7252(3) 0.0507(10) Uani 1 1 d . . .
C3B C 0.4573(3) 0.5893(2) 0.6391(3) 0.0566(11) Uani 1 1 d . . .
C4B C 0.5349(4) 0.5577(2) 0.6092(4) 0.0799(14) Uani 1 1 d . . .
H4BA H 0.5629 0.5193 0.6428 0.096 Uiso 1 1 calc R . .
C5B C 0.5688(5) 0.5849(3) 0.5289(5) 0.1011(19) Uani 1 1 d . . .
H5BA H 0.6201 0.5642 0.5059 0.121 Uiso 1 1 calc R . .
C6B C 0.5281(5) 0.6432(3) 0.4802(5) 0.1023(19) Uani 1 1 d . . .
H6BA H 0.5545 0.6614 0.4270 0.123 Uiso 1 1 calc R . .
C7B C 0.4481(4) 0.6752(2) 0.5098(4) 0.0738(13) Uani 1 1 d . . .
H7BA H 0.4188 0.7134 0.4762 0.089 Uiso 1 1 calc R . .
C8B C 0.4164(3) 0.6466(2) 0.5907(3) 0.0558(11) Uani 1 1 d . . .
C9B C 0.2895(3) 0.72155(16) 0.6224(3) 0.0760(14) Uani 1 1 d G . .
C10B C 0.3085(3) 0.7743(2) 0.6934(3) 0.112(2) Uani 1 1 d G . .
H10B H 0.3609 0.7723 0.7607 0.134 Uiso 1 1 calc R . .
C11B C 0.2490(5) 0.82986(18) 0.6637(5) 0.192(5) Uani 1 1 d G . .
H11B H 0.2617 0.8651 0.7111 0.230 Uiso 1 1 calc R . .
C12B C 0.1706(4) 0.8328(2) 0.5631(5) 0.192(6) Uani 1 1 d G . .
H12B H 0.1308 0.8700 0.5433 0.230 Uiso 1 1 calc R . .
C13B C 0.1517(3) 0.7801(3) 0.4922(4) 0.158(4) Uani 1 1 d G . .
H13B H 0.0993 0.7820 0.4249 0.190 Uiso 1 1 calc R . .
N3B N 0.2112(3) 0.7245(2) 0.5218(3) 0.1085(16) Uani 1 1 d G . .


_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
Br C1 1.8865(16) . ?
Se1 C2B 1.824(4) . ?
Se2 C2A 1.836(4) . ?
N1A C2A 1.342(4) . ?
N1A C3A 1.387(4) . ?
N1A C1A 1.448(4) . ?
N2A C9A 1.377(3) . ?
N2A C2A 1.380(4) . ?
N2A C8A 1.396(4) . ?
N1B C2B 1.362(5) . ?
N1B C3B 1.400(5) . ?
N1B C1B 1.437(5) . ?
N2B C2B 1.355(5) . ?
N2B C9B 1.357(4) . ?
N2B C8B 1.394(5) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1A 1.538(4) . ?
C3 C4 1.3900 . ?
C3 H3A 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9300 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9300 . ?
C6 C1B 1.536(4) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C3A C4A 1.372(5) . ?
C3A C8A 1.385(5) . ?
C4A C5A 1.376(6) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.407(7) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.384(6) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.393(5) . ?
C7A H7AA 0.9300 . ?
C9A C10A 1.3900 . ?
C9A N3A 1.3900 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9300 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9300 . ?
C12A C13A 1.3900 . ?
C12A H12A 0.9300 . ?
C13A N3A 1.3900 . ?
C13A H13A 0.9300 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C3B C8B 1.375(6) . ?
C3B C4B 1.378(6) . ?
C4B C5B 1.356(7) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.394(8) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.407(7) . ?
C6B H6BA 0.9300 . ?
C7B C8B 1.358(6) . ?
C7B H7BA 0.9300 . ?
C9B C10B 1.3900 . ?
C9B N3B 1.3900 . ?
C10B C11B 1.3900 . ?
C10B H10B 0.9300 . ?
C11B C12B 1.3900 . ?
C11B H11B 0.9300 . ?
C12B C13B 1.3900 . ?
C12B H12B 0.9300 . ?
C13B N3B 1.3900 . ?
C13B H13B 0.9300 . ?

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
C2A N1A C3A 110.5(3) . . ?
C2A N1A C1A 125.2(3) . . ?
C3A N1A C1A 124.2(3) . . ?
C9A N2A C2A 124.4(3) . . ?
C9A N2A C8A 126.1(3) . . ?
C2A N2A C8A 109.3(3) . . ?
C2B N1B C3B 109.5(3) . . ?
C2B N1B C1B 125.8(3) . . ?
C3B N1B C1B 124.6(3) . . ?
C2B N2B C9B 125.0(3) . . ?
C2B N2B C8B 111.0(3) . . ?
C9B N2B C8B 124.0(3) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Br 119.25(13) . . ?
C6 C1 Br 120.73(13) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C1A 120.9(2) . . ?
C1 C2 C1A 119.1(2) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C1B 120.7(2) . . ?
C1 C6 C1B 119.3(2) . . ?
N1A C1A C2 113.6(3) . . ?
N1A C1A H1AA 108.8 . . ?
C2 C1A H1AA 108.8 . . ?
N1A C1A H1AB 108.8 . . ?
C2 C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
N1A C2A N2A 106.8(3) . . ?
N1A C2A Se2 126.1(3) . . ?
N2A C2A Se2 127.1(3) . . ?
C4A C3A C8A 121.6(4) . . ?
C4A C3A N1A 131.4(4) . . ?
C8A C3A N1A 107.0(3) . . ?
C3A C4A C5A 118.3(4) . . ?
C3A C4A H4AA 120.8 . . ?
C5A C4A H4AA 120.8 . . ?
C4A C5A C6A 119.6(4) . . ?
C4A C5A H5AA 120.2 . . ?
C6A C5A H5AA 120.2 . . ?
C7A C6A C5A 123.0(4) . . ?
C7A C6A H6AA 118.5 . . ?
C5A C6A H6AA 118.5 . . ?
C6A C7A C8A 115.5(4) . . ?
C6A C7A H7AA 122.2 . . ?
C8A C7A H7AA 122.2 . . ?
C3A C8A C7A 121.9(4) . . ?
C3A C8A N2A 106.4(3) . . ?
C7A C8A N2A 131.6(4) . . ?
N2A C9A C10A 124.2(2) . . ?
N2A C9A N3A 115.7(2) . . ?
C10A C9A N3A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C12A C13A N3A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
N3A C13A H13A 120.0 . . ?
C13A N3A C9A 120.0 . . ?
N1B C1B C6 114.2(3) . . ?
N1B C1B H1BA 108.7 . . ?
C6 C1B H1BA 108.7 . . ?
N1B C1B H1BB 108.7 . . ?
C6 C1B H1BB 108.7 . . ?
H1BA C1B H1BB 107.6 . . ?
N2B C2B N1B 106.3(3) . . ?
N2B C2B Se1 126.9(3) . . ?
N1B C2B Se1 126.8(3) . . ?
C8B C3B C4B 121.5(4) . . ?
C8B C3B N1B 107.5(4) . . ?
C4B C3B N1B 131.0(4) . . ?
C5B C4B C3B 117.5(5) . . ?
C5B C4B H4BA 121.2 . . ?
C3B C4B H4BA 121.2 . . ?
C4B C5B C6B 121.2(5) . . ?
C4B C5B H5BA 119.4 . . ?
C6B C5B H5BA 119.4 . . ?
C5B C6B C7B 121.4(5) . . ?
C5B C6B H6BA 119.3 . . ?
C7B C6B H6BA 119.3 . . ?
C8B C7B C6B 115.7(5) . . ?
C8B C7B H7BA 122.2 . . ?
C6B C7B H7BA 122.2 . . ?
C7B C8B C3B 122.7(4) . . ?
C7B C8B N2B 131.5(4) . . ?
C3B C8B N2B 105.7(3) . . ?
N2B C9B C10B 123.2(3) . . ?
N2B C9B N3B 116.8(3) . . ?
C10B C9B N3B 120.0 . . ?
C11B C10B C9B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C10B C11B C12B 120.0 . . ?
C10B C11B H11B 120.0 . . ?
C12B C11B H11B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B H12B 120.0 . . ?
C13B C12B H12B 120.0 . . ?
N3B C13B C12B 120.0 . . ?
N3B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B N3B C9B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0 . . . . ?
Br C1 C2 C3 -178.55(17) . . . . ?
C6 C1 C2 C1A -179.1(3) . . . . ?
Br C1 C2 C1A 2.4(2) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1A C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C1B -179.4(3) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
Br C1 C6 C5 178.53(17) . . . . ?
C2 C1 C6 C1B 179.4(3) . . . . ?
Br C1 C6 C1B -2.1(2) . . . . ?
C2A N1A C1A C2 91.9(4) . . . . ?
C3A N1A C1A C2 -83.3(4) . . . . ?
C3 C2 C1A N1A -3.2(4) . . . . ?
C1 C2 C1A N1A 175.9(2) . . . . ?
C3A N1A C2A N2A -1.9(4) . . . . ?
C1A N1A C2A N2A -177.6(3) . . . . ?
C3A N1A C2A Se2 177.2(3) . . . . ?
C1A N1A C2A Se2 1.5(5) . . . . ?
C9A N2A C2A N1A 176.2(3) . . . . ?
C8A N2A C2A N1A 1.3(4) . . . . ?
C9A N2A C2A Se2 -2.8(5) . . . . ?
C8A N2A C2A Se2 -177.7(3) . . . . ?
C2A N1A C3A C4A 179.8(4) . . . . ?
C1A N1A C3A C4A -4.4(6) . . . . ?
C2A N1A C3A C8A 1.7(4) . . . . ?
C1A N1A C3A C8A 177.5(3) . . . . ?
C8A C3A C4A C5A -1.8(6) . . . . ?
N1A C3A C4A C5A -179.7(4) . . . . ?
C3A C4A C5A C6A 2.3(7) . . . . ?
C4A C5A C6A C7A -1.7(7) . . . . ?
C5A C6A C7A C8A 0.4(7) . . . . ?
C4A C3A C8A C7A 0.6(6) . . . . ?
N1A C3A C8A C7A 178.9(3) . . . . ?
C4A C3A C8A N2A -179.2(3) . . . . ?
N1A C3A C8A N2A -0.9(4) . . . . ?
C6A C7A C8A C3A 0.2(6) . . . . ?
C6A C7A C8A N2A 179.8(4) . . . . ?
C9A N2A C8A C3A -175.1(3) . . . . ?
C2A N2A C8A C3A -0.2(4) . . . . ?
C9A N2A C8A C7A 5.2(6) . . . . ?
C2A N2A C8A C7A -179.9(4) . . . . ?
C2A N2A C9A C10A 51.7(4) . . . . ?
C8A N2A C9A C10A -134.2(3) . . . . ?
C2A N2A C9A N3A -124.2(3) . . . . ?
C8A N2A C9A N3A 49.9(4) . . . . ?
N2A C9A C10A C11A -175.7(3) . . . . ?
N3A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A N3A 0.0 . . . . ?
C12A C13A N3A C9A 0.0 . . . . ?
N2A C9A N3A C13A 176.1(3) . . . . ?
C10A C9A N3A C13A 0.0 . . . . ?
C2B N1B C1B C6 93.9(4) . . . . ?
C3B N1B C1B C6 -90.8(4) . . . . ?
C5 C6 C1B N1B -12.0(4) . . . . ?
C1 C6 C1B N1B 168.6(2) . . . . ?
C9B N2B C2B N1B -179.9(3) . . . . ?
C8B N2B C2B N1B -1.7(4) . . . . ?
C9B N2B C2B Se1 -2.0(5) . . . . ?
C8B N2B C2B Se1 176.2(3) . . . . ?
C3B N1B C2B N2B 2.0(4) . . . . ?
C1B N1B C2B N2B 177.9(3) . . . . ?
C3B N1B C2B Se1 -175.8(3) . . . . ?
C1B N1B C2B Se1 0.0(5) . . . . ?
C2B N1B C3B C8B -1.7(4) . . . . ?
C1B N1B C3B C8B -177.6(3) . . . . ?
C2B N1B C3B C4B 175.1(4) . . . . ?
C1B N1B C3B C4B -0.8(6) . . . . ?
C8B C3B C4B C5B -0.8(7) . . . . ?
N1B C3B C4B C5B -177.2(4) . . . . ?
C3B C4B C5B C6B 1.3(8) . . . . ?
C4B C5B C6B C7B -2.0(9) . . . . ?
C5B C6B C7B C8B 2.2(7) . . . . ?
C6B C7B C8B C3B -1.7(6) . . . . ?
C6B C7B C8B N2B 175.3(4) . . . . ?
C4B C3B C8B C7B 1.1(6) . . . . ?
N1B C3B C8B C7B 178.2(4) . . . . ?
C4B C3B C8B N2B -176.5(4) . . . . ?
N1B C3B C8B N2B 0.6(4) . . . . ?
C2B N2B C8B C7B -176.7(4) . . . . ?
C9B N2B C8B C7B 1.5(7) . . . . ?
C2B N2B C8B C3B 0.6(4) . . . . ?
C9B N2B C8B C3B 178.9(4) . . . . ?
C2B N2B C9B C10B 69.3(4) . . . . ?
C8B N2B C9B C10B -108.7(4) . . . . ?
C2B N2B C9B N3B -111.7(4) . . . . ?
C8B N2B C9B N3B 70.3(4) . . . . ?
N2B C9B C10B C11B 179.0(3) . . . . ?
N3B C9B C10B C11B 0.0 . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
C11B C12B C13B N3B 0.0 . . . . ?
C12B C13B N3B C9B 0.0 . . . . ?
N2B C9B N3B C13B -179.0(3) . . . . ?
C10B C9B N3B C13B 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.086

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 293 60 ' '
2 0.000 0.500 0.500 293 63 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_15
_database_code_depnum_ccdc_archive 'CCDC 1061743'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H13 Cl N4 Pd Se'
_chemical_formula_sum            'C14 H13 Cl N4 Pd Se'
_chemical_formula_weight         458.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   8.0559(2)
_cell_length_b                   13.1124(3)
_cell_length_c                   13.8977(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.673(2)
_cell_angle_gamma                90.00
_cell_volume                     1458.10(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5334
_cell_measurement_theta_min      3.1989
_cell_measurement_theta_max      76.3069

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-brown
_exptl_crystal_size_max          0.4159
_exptl_crystal_size_mid          0.1574
_exptl_crystal_size_min          0.1395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    14.786
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8995
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.65
_diffrn_reflns_theta_max         76.49
_reflns_number_total             2978
_reflns_number_gt                2837
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0703P)²+2.6150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2978
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.36565(3) 0.67588(2) 0.58981(2) 0.02472(14) Uani 1 1 d . . .
Se Se 0.13585(5) 0.63989(4) 0.67730(3) 0.03130(16) Uani 1 1 d . . .
Cl Cl 0.19670(14) 0.81745(8) 0.52905(8) 0.0356(3) Uani 1 1 d . . .
N1 N 0.6113(5) 0.7588(3) 0.4446(3) 0.0309(7) Uani 1 1 d . . .
N2 N 0.6748(4) 0.6233(3) 0.5264(3) 0.0286(7) Uani 1 1 d . . .
N3 N 0.3419(5) 0.4702(3) 0.7611(3) 0.0313(8) Uani 1 1 d . . .
N4 N 0.1050(5) 0.4917(3) 0.8195(3) 0.0318(8) Uani 1 1 d . . .
C1 C 0.5269(7) 0.8502(4) 0.4026(4) 0.0407(11) Uani 1 1 d . . .
H1A H 0.4265 0.8633 0.4343 0.061 Uiso 1 1 calc R . .
H1B H 0.4953 0.8397 0.3331 0.061 Uiso 1 1 calc R . .
H1C H 0.6026 0.9087 0.4124 0.061 Uiso 1 1 calc R . .
C2 C 0.7589(6) 0.7220(4) 0.4156(3) 0.0347(9) Uani 1 1 d . . .
H2A H 0.8203 0.7515 0.3682 0.042 Uiso 1 1 calc R . .
C3 C 0.7992(6) 0.6366(4) 0.4669(4) 0.0360(10) Uani 1 1 d . . .
H3A H 0.8938 0.5942 0.4630 0.043 Uiso 1 1 calc R . .
C4 C 0.5587(5) 0.6974(4) 0.5121(3) 0.0282(8) Uani 1 1 d . . .
C5 C 0.6511(5) 0.5438(3) 0.5922(3) 0.0278(8) Uani 1 1 d . . .
C6 C 0.7618(6) 0.4643(4) 0.6052(3) 0.0326(9) Uani 1 1 d . . .
H6A H 0.8569 0.4618 0.5708 0.039 Uiso 1 1 calc R . .
C7 C 0.7323(6) 0.3876(4) 0.6695(4) 0.0344(9) Uani 1 1 d . . .
H7A H 0.8073 0.3317 0.6798 0.041 Uiso 1 1 calc R . .
C8 C 0.5933(6) 0.3931(3) 0.7184(3) 0.0302(8) Uani 1 1 d . . .
H8A H 0.5734 0.3408 0.7629 0.036 Uiso 1 1 calc R . .
C9 C 0.4813(5) 0.4744(3) 0.7037(3) 0.0269(8) Uani 1 1 d . . .
C10 C 0.5043(5) 0.5541(3) 0.6390(3) 0.0267(8) Uani 1 1 d . . .
C11 C 0.3296(8) 0.3976(5) 0.8337(4) 0.0515(14) Uani 1 1 d . . .
H11A H 0.4113 0.3477 0.8549 0.062 Uiso 1 1 calc R . .
C12 C 0.1831(8) 0.4106(4) 0.8678(4) 0.0485(13) Uani 1 1 d . . .
H12A H 0.1406 0.3710 0.9167 0.058 Uiso 1 1 calc R . .
C13 C 0.2010(5) 0.5280(3) 0.7551(3) 0.0266(8) Uani 1 1 d . . .
C14 C -0.0506(6) 0.5374(4) 0.8429(3) 0.0335(9) Uani 1 1 d . . .
H14A H -0.1216 0.5541 0.7829 0.050 Uiso 1 1 calc R . .
H14B H -0.0256 0.5997 0.8808 0.050 Uiso 1 1 calc R . .
H14C H -0.1091 0.4890 0.8809 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd C4 2.014(4) . ?
Pd C10 2.022(4) . ?
Pd Se 2.3773(5) . ?
Pd Cl 2.3967(10) . ?
Se C13 1.862(4) . ?
N1 C4 1.341(6) . ?
N1 C2 1.387(6) . ?
N1 C1 1.465(6) . ?
N2 C4 1.347(6) . ?
N2 C3 1.382(6) . ?
N2 C5 1.414(6) . ?
N3 C13 1.359(6) . ?
N3 C11 1.398(6) . ?
N3 C9 1.453(5) . ?
N4 C13 1.336(6) . ?
N4 C12 1.371(7) . ?
N4 C14 1.460(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.347(7) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C5 C6 1.371(6) . ?
C5 C10 1.420(6) . ?
C6 C7 1.383(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(6) . ?
C11 C12 1.333(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C4 Pd C10 82.01(18) . . ?
C4 Pd Se 176.36(13) . . ?
C10 Pd Se 95.91(12) . . ?
C4 Pd Cl 98.34(13) . . ?
C10 Pd Cl 178.57(12) . . ?
Se Pd Cl 83.68(3) . . ?
C13 Se Pd 105.65(13) . . ?
C4 N1 C2 110.2(4) . . ?
C4 N1 C1 126.9(4) . . ?
C2 N1 C1 122.9(4) . . ?
C4 N2 C3 111.1(4) . . ?
C4 N2 C5 118.9(4) . . ?
C3 N2 C5 129.9(4) . . ?
C13 N3 C11 107.2(4) . . ?
C13 N3 C9 129.7(4) . . ?
C11 N3 C9 123.1(4) . . ?
C13 N4 C12 109.6(4) . . ?
C13 N4 C14 125.6(4) . . ?
C12 N4 C14 124.5(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 N1 107.3(4) . . ?
C3 C2 H2A 126.4 . . ?
N1 C2 H2A 126.4 . . ?
C2 C3 N2 105.9(4) . . ?
C2 C3 H3A 127.0 . . ?
N2 C3 H3A 127.0 . . ?
N1 C4 N2 105.4(4) . . ?
N1 C4 Pd 141.7(3) . . ?
N2 C4 Pd 112.7(3) . . ?
C6 C5 N2 120.8(4) . . ?
C6 C5 C10 125.1(4) . . ?
N2 C5 C10 114.1(4) . . ?
C5 C6 C7 118.7(4) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 121.1(4) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 N3 114.7(4) . . ?
C10 C9 N3 123.2(4) . . ?
C9 C10 C5 113.7(4) . . ?
C9 C10 Pd 134.0(3) . . ?
C5 C10 Pd 112.1(3) . . ?
C12 C11 N3 108.0(5) . . ?
C12 C11 H11A 126.0 . . ?
N3 C11 H11A 126.0 . . ?
C11 C12 N4 107.5(4) . . ?
C11 C12 H12A 126.3 . . ?
N4 C12 H12A 126.3 . . ?
N4 C13 N3 107.7(4) . . ?
N4 C13 Se 121.6(3) . . ?
N3 C13 Se 130.7(3) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Pd Se C13 60(2) . . . . ?
C10 Pd Se C13 5.11(17) . . . . ?
Cl Pd Se C13 -176.27(14) . . . . ?
C4 N1 C2 C3 -0.6(5) . . . . ?
C1 N1 C2 C3 -178.6(4) . . . . ?
N1 C2 C3 N2 -0.1(5) . . . . ?
C4 N2 C3 C2 0.7(5) . . . . ?
C5 N2 C3 C2 177.0(4) . . . . ?
C2 N1 C4 N2 1.0(5) . . . . ?
C1 N1 C4 N2 179.0(4) . . . . ?
C2 N1 C4 Pd -174.2(4) . . . . ?
C1 N1 C4 Pd 3.7(8) . . . . ?
C3 N2 C4 N1 -1.1(5) . . . . ?
C5 N2 C4 N1 -177.8(4) . . . . ?
C3 N2 C4 Pd 175.7(3) . . . . ?
C5 N2 C4 Pd -1.1(5) . . . . ?
C10 Pd C4 N1 177.4(6) . . . . ?
Se Pd C4 N1 122.2(18) . . . . ?
Cl Pd C4 N1 -1.1(5) . . . . ?
C10 Pd C4 N2 2.4(3) . . . . ?
Se Pd C4 N2 -53(2) . . . . ?
Cl Pd C4 N2 -176.1(3) . . . . ?
C4 N2 C5 C6 176.7(4) . . . . ?
C3 N2 C5 C6 0.6(7) . . . . ?
C4 N2 C5 C10 -1.8(5) . . . . ?
C3 N2 C5 C10 -177.9(4) . . . . ?
N2 C5 C6 C7 -179.2(4) . . . . ?
C10 C5 C6 C7 -0.8(7) . . . . ?
C5 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C7 C8 C9 N3 -179.3(4) . . . . ?
C13 N3 C9 C8 -170.0(4) . . . . ?
C11 N3 C9 C8 7.1(7) . . . . ?
C13 N3 C9 C10 10.8(7) . . . . ?
C11 N3 C9 C10 -172.1(5) . . . . ?
C8 C9 C10 C5 -0.6(6) . . . . ?
N3 C9 C10 C5 178.6(4) . . . . ?
C8 C9 C10 Pd 174.0(3) . . . . ?
N3 C9 C10 Pd -6.8(7) . . . . ?
C6 C5 C10 C9 1.1(6) . . . . ?
N2 C5 C10 C9 179.6(4) . . . . ?
C6 C5 C10 Pd -174.7(4) . . . . ?
N2 C5 C10 Pd 3.8(4) . . . . ?
C4 Pd C10 C9 -178.0(4) . . . . ?
Se Pd C10 C9 -1.0(4) . . . . ?
Cl Pd C10 C9 -74(5) . . . . ?
C4 Pd C10 C5 -3.4(3) . . . . ?
Se Pd C10 C5 173.6(3) . . . . ?
Cl Pd C10 C5 101(5) . . . . ?
C13 N3 C11 C12 1.5(7) . . . . ?
C9 N3 C11 C12 -176.1(5) . . . . ?
N3 C11 C12 N4 -1.4(8) . . . . ?
C13 N4 C12 C11 0.8(7) . . . . ?
C14 N4 C12 C11 -173.2(5) . . . . ?
C12 N4 C13 N3 0.2(5) . . . . ?
C14 N4 C13 N3 174.1(4) . . . . ?
C12 N4 C13 Se -179.1(4) . . . . ?
C14 N4 C13 Se -5.2(6) . . . . ?
C11 N3 C13 N4 -1.1(5) . . . . ?
C9 N3 C13 N4 176.4(4) . . . . ?
C11 N3 C13 Se 178.2(4) . . . . ?
C9 N3 C13 Se -4.4(7) . . . . ?
Pd Se C13 N4 175.2(3) . . . . ?
Pd Se C13 N3 -4.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.152
####################################################################### 
# 
# 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_16
_database_code_depnum_ccdc_archive 'CCDC 1061744'
_audit_update_record             
;
2015-04-25 deposited with the CCDC.
2015-05-15 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 N8 Pd Se4, 2(P F6)'
_chemical_formula_sum            'C28 H28 F12 N8 P2 Pd Se4'
_chemical_formula_weight         1188.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   6.82075(19)
_cell_length_b                   10.9648(3)
_cell_length_c                   25.1631(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.769(2)
_cell_angle_gamma                90.00
_cell_volume                     1872.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3445
_cell_measurement_theta_min      3.5279
_cell_measurement_theta_max      75.5175

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-red
_exptl_crystal_size_max          0.3662
_exptl_crystal_size_mid          0.1823
_exptl_crystal_size_min          0.0907
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    10.132
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
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      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5081
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6718
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         75.70
_reflns_number_total             3731
_reflns_number_gt                3264
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.4085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3731
_refine_ls_number_parameters     252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.5000 0.5000 0.5000 0.01985(14) Uani 1 2 d S . .
Se1 Se 0.29279(8) 0.51935(5) 0.41503(2) 0.02611(15) Uani 1 1 d . . .
Se2 Se 0.21234(7) 0.41998(4) 0.53998(2) 0.02377(15) Uani 1 1 d . . .
P P 0.17002(18) 0.09209(11) 0.32395(5) 0.0260(3) Uani 1 1 d . . .
F1 F 0.1778(6) -0.0523(3) 0.31473(16) 0.0427(8) Uani 1 1 d . . .
F2 F 0.1679(5) 0.0693(4) 0.38705(13) 0.0412(8) Uani 1 1 d . . .
F3 F 0.4065(5) 0.0953(3) 0.33078(15) 0.0377(7) Uani 1 1 d . . .
F4 F 0.1698(6) 0.1151(4) 0.26120(14) 0.0446(8) Uani 1 1 d . . .
F5 F -0.0670(5) 0.0883(3) 0.31729(14) 0.0361(7) Uani 1 1 d . . .
F6 F 0.1622(5) 0.2357(3) 0.33418(16) 0.0424(8) Uani 1 1 d . . .
N1 N 0.4573(7) 0.4827(4) 0.31719(18) 0.0299(9) Uani 1 1 d . . .
N2 N 0.5716(6) 0.3460(3) 0.37423(16) 0.0242(8) Uani 1 1 d . . .
N3 N 0.4207(6) 0.1826(4) 0.54648(16) 0.0236(8) Uani 1 1 d . . .
N4 N 0.2259(6) 0.2146(4) 0.60826(17) 0.0257(8) Uani 1 1 d . . .
C1 C 0.4525(7) 0.4455(5) 0.3676(2) 0.0259(9) Uani 1 1 d . . .
C2 C 0.3503(10) 0.5898(6) 0.2931(2) 0.0424(14) Uani 1 1 d . . .
H2A H 0.3625 0.6579 0.3185 0.064 Uiso 1 1 calc R . .
H2B H 0.2108 0.5691 0.2848 0.064 Uiso 1 1 calc R . .
H2C H 0.4067 0.6131 0.2603 0.064 Uiso 1 1 calc R . .
C3 C 0.5817(9) 0.4097(5) 0.2914(2) 0.0344(11) Uani 1 1 d . . .
H3A H 0.6108 0.4178 0.2554 0.041 Uiso 1 1 calc R . .
C4 C 0.6549(8) 0.3244(5) 0.3266(2) 0.0293(10) Uani 1 1 d . . .
H4A H 0.7456 0.2616 0.3202 0.035 Uiso 1 1 calc R . .
C5 C 0.6259(7) 0.2791(4) 0.4222(2) 0.0243(9) Uani 1 1 d . . .
C6 C 0.8191(7) 0.2416(4) 0.4324(2) 0.0269(9) Uani 1 1 d . . .
H6A H 0.9120 0.2597 0.4078 0.032 Uiso 1 1 calc R . .
C7 C 0.8769(7) 0.1767(5) 0.4792(2) 0.0295(10) Uani 1 1 d . . .
H7A H 1.0066 0.1446 0.4852 0.035 Uiso 1 1 calc R . .
C8 C 0.7445(7) 0.1593(4) 0.5168(2) 0.0263(9) Uani 1 1 d . . .
H8A H 0.7855 0.1200 0.5497 0.032 Uiso 1 1 calc R . .
C9 C 0.5522(7) 0.1995(4) 0.50628(19) 0.0234(9) Uani 1 1 d . . .
C10 C 0.4856(7) 0.2558(4) 0.45796(19) 0.0245(9) Uani 1 1 d . . .
H10A H 0.3511 0.2773 0.4497 0.029 Uiso 1 1 calc R . .
C11 C 0.4271(8) 0.0791(4) 0.5789(2) 0.0296(10) Uani 1 1 d . . .
H11A H 0.5042 0.0081 0.5749 0.035 Uiso 1 1 calc R . .
C12 C 0.3039(8) 0.0982(5) 0.6167(2) 0.0289(10) Uani 1 1 d . . .
H12A H 0.2758 0.0428 0.6440 0.035 Uiso 1 1 calc R . .
C13 C 0.2972(7) 0.2663(4) 0.56589(18) 0.0221(8) Uani 1 1 d . . .
C14 C 0.0926(8) 0.2729(5) 0.6429(2) 0.0332(11) Uani 1 1 d . . .
H14A H 0.1403 0.3552 0.6522 0.050 Uiso 1 1 calc R . .
H14B H 0.0885 0.2246 0.6755 0.050 Uiso 1 1 calc R . .
H14C H -0.0400 0.2778 0.6240 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Se1 2.4508(5) . ?
Pd Se1 2.4508(5) 3_666 ?
Pd Se2 2.4553(5) 3_666 ?
Pd Se2 2.4553(5) . ?
Se1 C1 1.879(5) . ?
Se2 C13 1.877(5) . ?
P F6 1.597(3) . ?
P F4 1.599(4) . ?
P F1 1.601(3) . ?
P F3 1.605(3) . ?
P F5 1.609(3) . ?
P F2 1.609(3) . ?
N1 C1 1.336(7) . ?
N1 C3 1.376(8) . ?
N1 C2 1.479(7) . ?
N2 C1 1.360(7) . ?
N2 C4 1.397(6) . ?
N2 C5 1.429(6) . ?
N3 C13 1.368(6) . ?
N3 C11 1.396(6) . ?
N3 C9 1.430(6) . ?
N4 C13 1.341(6) . ?
N4 C12 1.391(6) . ?
N4 C14 1.467(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.349(8) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(7) . ?
C5 C10 1.401(7) . ?
C6 C7 1.400(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.384(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.398(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.349(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
Se1 Pd Se1 180.000(1) . 3_666 ?
Se1 Pd Se2 91.496(18) . 3_666 ?
Se1 Pd Se2 88.504(18) 3_666 3_666 ?
Se1 Pd Se2 88.504(18) . . ?
Se1 Pd Se2 91.496(18) 3_666 . ?
Se2 Pd Se2 180.0 3_666 . ?
C1 Se1 Pd 101.33(15) . . ?
C13 Se2 Pd 103.41(14) . . ?
F6 P F4 90.4(2) . . ?
F6 P F1 179.0(2) . . ?
F4 P F1 90.5(2) . . ?
F6 P F3 90.62(19) . . ?
F4 P F3 90.2(2) . . ?
F1 P F3 89.39(19) . . ?
F6 P F5 89.60(19) . . ?
F4 P F5 90.0(2) . . ?
F1 P F5 90.38(19) . . ?
F3 P F5 179.7(2) . . ?
F6 P F2 89.5(2) . . ?
F4 P F2 179.4(2) . . ?
F1 P F2 89.6(2) . . ?
F3 P F2 90.35(19) . . ?
F5 P F2 89.44(19) . . ?
C1 N1 C3 110.2(5) . . ?
C1 N1 C2 124.9(5) . . ?
C3 N1 C2 124.8(5) . . ?
C1 N2 C4 108.7(4) . . ?
C1 N2 C5 128.0(4) . . ?
C4 N2 C5 123.0(4) . . ?
C13 N3 C11 108.7(4) . . ?
C13 N3 C9 128.2(4) . . ?
C11 N3 C9 122.2(4) . . ?
C13 N4 C12 110.3(4) . . ?
C13 N4 C14 125.7(4) . . ?
C12 N4 C14 124.0(4) . . ?
N1 C1 N2 106.9(4) . . ?
N1 C1 Se1 122.9(4) . . ?
N2 C1 Se1 130.2(4) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 107.3(5) . . ?
C4 C3 H3A 126.3 . . ?
N1 C3 H3A 126.3 . . ?
C3 C4 N2 106.9(5) . . ?
C3 C4 H4A 126.5 . . ?
N2 C4 H4A 126.5 . . ?
C6 C5 C10 121.9(5) . . ?
C6 C5 N2 118.1(5) . . ?
C10 C5 N2 120.1(4) . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6A 120.3 . . ?
C7 C6 H6A 120.3 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 121.7(5) . . ?
C8 C9 N3 118.2(4) . . ?
C10 C9 N3 120.0(4) . . ?
C9 C10 C5 117.1(4) . . ?
C9 C10 H10A 121.4 . . ?
C5 C10 H10A 121.4 . . ?
C12 C11 N3 107.5(4) . . ?
C12 C11 H11A 126.2 . . ?
N3 C11 H11A 126.2 . . ?
C11 C12 N4 106.9(4) . . ?
C11 C12 H12A 126.6 . . ?
N4 C12 H12A 126.6 . . ?
N4 C13 N3 106.6(4) . . ?
N4 C13 Se2 122.1(3) . . ?
N3 C13 Se2 131.1(4) . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 Pd Se1 C1 -126(100) 3_666 . . . ?
Se2 Pd Se1 C1 48.48(15) 3_666 . . . ?
Se2 Pd Se1 C1 -131.52(15) . . . . ?
Se1 Pd Se2 C13 122.14(15) . . . . ?
Se1 Pd Se2 C13 -57.86(15) 3_666 . . . ?
Se2 Pd Se2 C13 62(100) 3_666 . . . ?
C3 N1 C1 N2 -1.2(6) . . . . ?
C2 N1 C1 N2 -179.1(5) . . . . ?
C3 N1 C1 Se1 -178.0(4) . . . . ?
C2 N1 C1 Se1 4.2(8) . . . . ?
C4 N2 C1 N1 1.5(5) . . . . ?
C5 N2 C1 N1 175.1(4) . . . . ?
C4 N2 C1 Se1 178.0(4) . . . . ?
C5 N2 C1 Se1 -8.5(7) . . . . ?
Pd Se1 C1 N1 -145.8(4) . . . . ?
Pd Se1 C1 N2 38.3(5) . . . . ?
C1 N1 C3 C4 0.5(6) . . . . ?
C2 N1 C3 C4 178.3(5) . . . . ?
N1 C3 C4 N2 0.5(6) . . . . ?
C1 N2 C4 C3 -1.2(6) . . . . ?
C5 N2 C4 C3 -175.2(5) . . . . ?
C1 N2 C5 C6 -138.4(5) . . . . ?
C4 N2 C5 C6 34.4(6) . . . . ?
C1 N2 C5 C10 40.1(7) . . . . ?
C4 N2 C5 C10 -147.1(5) . . . . ?
C10 C5 C6 C7 1.1(7) . . . . ?
N2 C5 C6 C7 179.5(4) . . . . ?
C5 C6 C7 C8 -5.2(7) . . . . ?
C6 C7 C8 C9 4.1(7) . . . . ?
C7 C8 C9 C10 1.1(7) . . . . ?
C7 C8 C9 N3 -178.6(4) . . . . ?
C13 N3 C9 C8 131.4(5) . . . . ?
C11 N3 C9 C8 -36.8(6) . . . . ?
C13 N3 C9 C10 -48.3(7) . . . . ?
C11 N3 C9 C10 143.5(5) . . . . ?
C8 C9 C10 C5 -5.1(6) . . . . ?
N3 C9 C10 C5 174.6(4) . . . . ?
C6 C5 C10 C9 4.0(7) . . . . ?
N2 C5 C10 C9 -174.4(4) . . . . ?
C13 N3 C11 C12 1.8(6) . . . . ?
C9 N3 C11 C12 172.0(4) . . . . ?
N3 C11 C12 N4 -1.4(6) . . . . ?
C13 N4 C12 C11 0.6(6) . . . . ?
C14 N4 C12 C11 -176.6(5) . . . . ?
C12 N4 C13 N3 0.5(5) . . . . ?
C14 N4 C13 N3 177.7(5) . . . . ?
C12 N4 C13 Se2 176.2(3) . . . . ?
C14 N4 C13 Se2 -6.7(7) . . . . ?
C11 N3 C13 N4 -1.4(5) . . . . ?
C9 N3 C13 N4 -170.9(4) . . . . ?
C11 N3 C13 Se2 -176.5(4) . . . . ?
C9 N3 C13 Se2 14.0(7) . . . . ?
Pd Se2 C13 N4 151.2(4) . . . . ?
Pd Se2 C13 N3 -34.4(5) . . . . ?

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
C3 H3A F1 0.95 2.41 3.297(7) 155.2 2_655
C4 H4A F5 0.95 2.30 3.232(6) 168.4 1_655
C12 H12A F5 0.95 2.31 3.176(6) 151.8 3_556

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.172


#===END

